Current working directory /home/Alexey_2/Programming/Project_libra/tests/calc2

Test 1: Importing the library and its content
load element Xu
Elt_name = Xu
Elt_mass = 1822.89
Elt_number = 999
Elt_nucleus_charge = 999
Elt_period = 99
Elt_group = 99
Elt_block = S

load element Xd
Elt_name = Xd
Elt_mass = 1822.89
Elt_number = 998
Elt_nucleus_charge = 998
Elt_period = 99
Elt_group = 99
Elt_block = S

load element H
Elt_name = H
Elt_mass = 1837.38
Elt_number = 1
Elt_nucleus_charge = 1
Elt_period = 1
Elt_group = 1
Elt_block = S

load element He
Elt_name = He
Elt_mass = 7296.3
Elt_number = 2
Elt_nucleus_charge = 2
Elt_period = 1
Elt_group = 8
Elt_block = S

load element Li
Elt_name = Li
Elt_mass = 12652.7
Elt_number = 3
Elt_nucleus_charge = 3
Elt_period = 2
Elt_group = 1
Elt_block = S

load element Be
Elt_name = Be
Elt_mass = 16428.2
Elt_number = 4
Elt_nucleus_charge = 4
Elt_period = 2
Elt_group = 2
Elt_block = S

load element B
Elt_name = B
Elt_mass = 19709.1
Elt_number = 5
Elt_nucleus_charge = 5
Elt_period = 2
Elt_group = 3
Elt_block = P

load element C
Elt_name = C
Elt_mass = 21894.3
Elt_number = 6
Elt_nucleus_charge = 6
Elt_period = 2
Elt_group = 4
Elt_block = P

load element N
Elt_name = N
Elt_mass = 25532.6
Elt_number = 7
Elt_nucleus_charge = 7
Elt_period = 2
Elt_group = 5
Elt_block = P

load element O
Elt_name = O
Elt_mass = 29165.1
Elt_number = 8
Elt_nucleus_charge = 8
Elt_period = 2
Elt_group = 6
Elt_block = P

load element F
Elt_name = F
Elt_mass = 34632
Elt_number = 9
Elt_nucleus_charge = 9
Elt_period = 2
Elt_group = 7
Elt_block = P

load element Ne
Elt_name = Ne
Elt_mass = 36785.5
Elt_number = 10
Elt_nucleus_charge = 10
Elt_period = 2
Elt_group = 8
Elt_block = P

load element Na
Elt_name = Na
Elt_mass = 41907.8
Elt_number = 11
Elt_nucleus_charge = 11
Elt_period = 3
Elt_group = 1
Elt_block = S

load element Mg
Elt_name = Mg
Elt_mass = 44305.5
Elt_number = 12
Elt_nucleus_charge = 12
Elt_period = 3
Elt_group = 2
Elt_block = S

load element Al
Elt_name = Al
Elt_mass = 49184.3
Elt_number = 13
Elt_nucleus_charge = 13
Elt_period = 3
Elt_group = 3
Elt_block = P

load element Si
Elt_name = Si
Elt_mass = 51196.7
Elt_number = 14
Elt_nucleus_charge = 14
Elt_period = 3
Elt_group = 4
Elt_block = P

load element P
Elt_name = P
Elt_mass = 56461.7
Elt_number = 15
Elt_nucleus_charge = 15
Elt_period = 3
Elt_group = 5
Elt_block = P

load element S
Elt_name = S
Elt_mass = 58452.7
Elt_number = 16
Elt_nucleus_charge = 16
Elt_period = 3
Elt_group = 6
Elt_block = P

load element Cl
Elt_name = Cl
Elt_mass = 64626.9
Elt_number = 17
Elt_nucleus_charge = 17
Elt_period = 3
Elt_group = 7
Elt_block = P

load element Ar
Elt_name = Ar
Elt_mass = 72820.7
Elt_number = 18
Elt_nucleus_charge = 18
Elt_period = 3
Elt_group = 8
Elt_block = P

load element K
Elt_name = K
Elt_mass = 71271.8
Elt_number = 19
Elt_nucleus_charge = 19
Elt_period = 4
Elt_group = 1
Elt_block = S

load element Ca
Elt_name = Ca
Elt_mass = 73057.7
Elt_number = 20
Elt_nucleus_charge = 20
Elt_period = 4
Elt_group = 2
Elt_block = S

load element Sc
Elt_name = Sc
Elt_mass = 81949.6
Elt_number = 21
Elt_nucleus_charge = 21
Elt_period = 4
Elt_group = 3
Elt_block = D

load element Ti
Elt_name = Ti
Elt_mass = 87256.2
Elt_number = 22
Elt_nucleus_charge = 22
Elt_period = 4
Elt_group = 4
Elt_block = D

load element V
Elt_name = V
Elt_mass = 92860.7
Elt_number = 23
Elt_nucleus_charge = 23
Elt_period = 4
Elt_group = 5
Elt_block = D

load element Cr
Elt_name = Cr
Elt_mass = 94783.1
Elt_number = 24
Elt_nucleus_charge = 24
Elt_period = 4
Elt_group = 6
Elt_block = D

load element Mn
Elt_name = Mn
Elt_mass = 100146
Elt_number = 25
Elt_nucleus_charge = 25
Elt_period = 4
Elt_group = 7
Elt_block = D

load element Fe
Elt_name = Fe
Elt_mass = 101799
Elt_number = 26
Elt_nucleus_charge = 26
Elt_period = 4
Elt_group = 8
Elt_block = D

load element Co
Elt_name = Co
Elt_mass = 107429
Elt_number = 27
Elt_nucleus_charge = 27
Elt_period = 4
Elt_group = 8
Elt_block = D

load element Ni
Elt_name = Ni
Elt_mass = 106992
Elt_number = 28
Elt_nucleus_charge = 28
Elt_period = 4
Elt_group = 8
Elt_block = D

load element Cu
Elt_name = Cu
Elt_mass = 115837
Elt_number = 29
Elt_nucleus_charge = 29
Elt_period = 4
Elt_group = 1
Elt_block = D

load element Zn
Elt_name = Zn
Elt_mass = 119233
Elt_number = 30
Elt_nucleus_charge = 30
Elt_period = 4
Elt_group = 2
Elt_block = D

load element Ga
Elt_name = Ga
Elt_mass = 127097
Elt_number = 31
Elt_nucleus_charge = 31
Elt_period = 4
Elt_group = 3
Elt_block = P

load element Ge
Elt_name = Ge
Elt_mass = 132415
Elt_number = 32
Elt_nucleus_charge = 32
Elt_period = 4
Elt_group = 4
Elt_block = P

load element As
Elt_name = As
Elt_mass = 136574
Elt_number = 33
Elt_nucleus_charge = 33
Elt_period = 4
Elt_group = 5
Elt_block = P

load element Se
Elt_name = Se
Elt_mass = 143935
Elt_number = 34
Elt_nucleus_charge = 34
Elt_period = 4
Elt_group = 6
Elt_block = P

load element Br
Elt_name = Br
Elt_mass = 145656
Elt_number = 35
Elt_nucleus_charge = 35
Elt_period = 4
Elt_group = 7
Elt_block = P

load element Kr
Elt_name = Kr
Elt_mass = 152754
Elt_number = 36
Elt_nucleus_charge = 36
Elt_period = 4
Elt_group = 8
Elt_block = P

load element Rb
Elt_name = Rb
Elt_mass = 155798
Elt_number = 37
Elt_nucleus_charge = 37
Elt_period = 5
Elt_group = 1
Elt_block = S

load element Sr
Elt_name = Sr
Elt_mass = 159721
Elt_number = 38
Elt_nucleus_charge = 38
Elt_period = 5
Elt_group = 2
Elt_block = S

load element Y
Elt_name = Y
Elt_mass = 162065
Elt_number = 39
Elt_nucleus_charge = 39
Elt_period = 5
Elt_group = 3
Elt_block = D

load element Zr
Elt_name = Zr
Elt_mass = 166291
Elt_number = 40
Elt_nucleus_charge = 40
Elt_period = 5
Elt_group = 4
Elt_block = D

load element Nb
Elt_name = Nb
Elt_mass = 169358
Elt_number = 41
Elt_nucleus_charge = 41
Elt_period = 5
Elt_group = 5
Elt_block = D

load element Mo
Elt_name = Mo
Elt_mass = 174888
Elt_number = 42
Elt_nucleus_charge = 42
Elt_period = 5
Elt_group = 6
Elt_block = D

load element Tc
Elt_name = Tc
Elt_mass = 178643
Elt_number = 43
Elt_nucleus_charge = 43
Elt_period = 5
Elt_group = 7
Elt_block = D

load element Ru
Elt_name = Ru
Elt_mass = 184239
Elt_number = 44
Elt_nucleus_charge = 44
Elt_period = 5
Elt_group = 8
Elt_block = D

load element Rh
Elt_name = Rh
Elt_mass = 187585
Elt_number = 45
Elt_nucleus_charge = 45
Elt_period = 5
Elt_group = 8
Elt_block = D

load element Pd
Elt_name = Pd
Elt_mass = 193992
Elt_number = 46
Elt_nucleus_charge = 46
Elt_period = 5
Elt_group = 8
Elt_block = D

load element Ag
Elt_name = Ag
Elt_mass = 196632
Elt_number = 47
Elt_nucleus_charge = 47
Elt_period = 5
Elt_group = 1
Elt_block = D

load element Cd
Elt_name = Cd
Elt_mass = 204913
Elt_number = 48
Elt_nucleus_charge = 48
Elt_period = 5
Elt_group = 2
Elt_block = D

load element In
Elt_name = In
Elt_mass = 209300
Elt_number = 49
Elt_nucleus_charge = 49
Elt_period = 5
Elt_group = 3
Elt_block = P

load element Sn
Elt_name = Sn
Elt_mass = 216395
Elt_number = 50
Elt_nucleus_charge = 50
Elt_period = 5
Elt_group = 4
Elt_block = P

load element Sb
Elt_name = Sb
Elt_mass = 221955
Elt_number = 51
Elt_nucleus_charge = 51
Elt_period = 5
Elt_group = 5
Elt_block = P

load element Te
Elt_name = Te
Elt_mass = 232601
Elt_number = 52
Elt_nucleus_charge = 52
Elt_period = 5
Elt_group = 6
Elt_block = P

load element I
Elt_name = I
Elt_mass = 231333
Elt_number = 53
Elt_nucleus_charge = 53
Elt_period = 5
Elt_group = 7
Elt_block = P

load element Xe
Elt_name = Xe
Elt_mass = 239332
Elt_number = 54
Elt_nucleus_charge = 54
Elt_period = 5
Elt_group = 8
Elt_block = P

load element Cs
Elt_name = Cs
Elt_mass = 242272
Elt_number = 55
Elt_nucleus_charge = 55
Elt_period = 6
Elt_group = 1
Elt_block = S

load element Ba
Elt_name = Ba
Elt_mass = 250332
Elt_number = 56
Elt_nucleus_charge = 56
Elt_period = 6
Elt_group = 2
Elt_block = S

load element Pr
Elt_name = Pr
Elt_mass = 256859
Elt_number = 59
Elt_nucleus_charge = 59
Elt_period = 6
Elt_group = 3
Elt_block = F

load element Nd
Elt_name = Nd
Elt_mass = 262937
Elt_number = 60
Elt_nucleus_charge = 60
Elt_period = 6
Elt_group = 3
Elt_block = F

load element Sm
Elt_name = Sm
Elt_mass = 274089
Elt_number = 62
Elt_nucleus_charge = 62
Elt_period = 6
Elt_group = 3
Elt_block = F

load element Eu
Elt_name = Eu
Elt_mass = 277013
Elt_number = 63
Elt_nucleus_charge = 63
Elt_period = 6
Elt_group = 3
Elt_block = F

load element Gd
Elt_name = Gd
Elt_mass = 286649
Elt_number = 64
Elt_nucleus_charge = 64
Elt_period = 6
Elt_group = 3
Elt_block = F

load element Tb
Elt_name = Tb
Elt_mass = 289703
Elt_number = 65
Elt_nucleus_charge = 65
Elt_period = 6
Elt_group = 3
Elt_block = F

load element Dy
Elt_name = Dy
Elt_mass = 296219
Elt_number = 66
Elt_nucleus_charge = 66
Elt_period = 6
Elt_group = 3
Elt_block = F

load element Ho
Elt_name = Ho
Elt_mass = 300650
Elt_number = 67
Elt_nucleus_charge = 67
Elt_period = 6
Elt_group = 3
Elt_block = F

load element Er
Elt_name = Er
Elt_mass = 304894
Elt_number = 68
Elt_nucleus_charge = 68
Elt_period = 6
Elt_group = 3
Elt_block = F

load element Tm
Elt_name = Tm
Elt_mass = 307948
Elt_number = 69
Elt_nucleus_charge = 69
Elt_period = 6
Elt_group = 3
Elt_block = F

load element Yb
Elt_name = Yb
Elt_mass = 315433
Elt_number = 70
Elt_nucleus_charge = 70
Elt_period = 6
Elt_group = 3
Elt_block = F

load element Lu
Elt_name = Lu
Elt_mass = 318945
Elt_number = 71
Elt_nucleus_charge = 71
Elt_period = 6
Elt_group = 3
Elt_block = D

load element Hf
Elt_name = Hf
Elt_mass = 325367
Elt_number = 72
Elt_nucleus_charge = 72
Elt_period = 6
Elt_group = 4
Elt_block = D

load element Ta
Elt_name = Ta
Elt_mass = 329848
Elt_number = 73
Elt_nucleus_charge = 73
Elt_period = 6
Elt_group = 5
Elt_block = D

load element W
Elt_name = W
Elt_mass = 335120
Elt_number = 74
Elt_nucleus_charge = 74
Elt_period = 6
Elt_group = 6
Elt_block = D

load element Re
Elt_name = Re
Elt_mass = 339435
Elt_number = 75
Elt_nucleus_charge = 75
Elt_period = 6
Elt_group = 7
Elt_block = D

load element Os
Elt_name = Os
Elt_mass = 346768
Elt_number = 76
Elt_nucleus_charge = 76
Elt_period = 6
Elt_group = 8
Elt_block = D

load element Ir
Elt_name = Ir
Elt_mass = 350390
Elt_number = 77
Elt_nucleus_charge = 77
Elt_period = 6
Elt_group = 8
Elt_block = D

load element Pt
Elt_name = Pt
Elt_mass = 355616
Elt_number = 78
Elt_nucleus_charge = 78
Elt_period = 6
Elt_group = 8
Elt_block = D

load element Au
Elt_name = Au
Elt_mass = 359048
Elt_number = 79
Elt_nucleus_charge = 79
Elt_period = 6
Elt_group = 1
Elt_block = D

load element Hg
Elt_name = Hg
Elt_mass = 365653
Elt_number = 80
Elt_nucleus_charge = 80
Elt_period = 6
Elt_group = 2
Elt_block = D

load element Tl
Elt_name = Tl
Elt_mass = 372568
Elt_number = 81
Elt_nucleus_charge = 81
Elt_period = 6
Elt_group = 3
Elt_block = P

load element Pb
Elt_name = Pb
Elt_mass = 377702
Elt_number = 82
Elt_nucleus_charge = 82
Elt_period = 6
Elt_group = 4
Elt_block = P

load element Bi
Elt_name = Bi
Elt_mass = 380948
Elt_number = 83
Elt_nucleus_charge = 83
Elt_period = 6
Elt_group = 5
Elt_block = P

load element Po
Elt_name = Po
Elt_mass = 380984
Elt_number = 84
Elt_nucleus_charge = 84
Elt_period = 6
Elt_group = 6
Elt_block = P

CREATE_ATOM  C
CREATE_ATOM  C
CREATE_ATOM  C
CREATE_ATOM  C
CREATE_ATOM  C
CREATE_ATOM  C
CREATE_ATOM  H
CREATE_ATOM  H
CREATE_ATOM  H
CREATE_ATOM  H
CREATE_ATOM  H
CREATE_ATOM  N
CREATE_ATOM  H
CREATE_ATOM  N
CREATE_ATOM  H
CREATE_ATOM  C
CREATE_ATOM  C
CREATE_ATOM  C
CREATE_ATOM  C
CREATE_ATOM  H
CREATE_ATOM  C
CREATE_ATOM  H
CREATE_ATOM  C
CREATE_ATOM  H
CREATE_ATOM  H
CREATE_ATOM  H
29
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in init_velocities...
P_tot =       0.0000000        0.0000000        0.0000000  
L_tot =       0.0000000        0.0000000        0.0000000  
cutt_T = 0.0000000
syst.Number_of_atoms =  26
syst.Number_of_fragments =  26
Constructing single excitation: 0 1 -> 0 1
Constructing single excitation: 0 1 -> 0 1
Reading input file = control_parameters.dat
Echo tokenized file content
<calculation>  
runtype  =  scf  
hamiltonian  =  indo  
DF  =  0  
</calculation>  

<hamiltonian>  
parameters  =  params_indo  
eht_params_format  =  eht+2  
eht_formula  =  0  
eht_sce_formula  =  0  
eht_fock_opt  =  0  
eht_electrostatics  =  0  
</hamiltonian>  

<guess_options>  
guess_type  =  core  
</guess_options>  

<scf_options>  
use_disk  =  0  
scf_algo  =  oda  
use_rosh  =  0  

pop_opt  =  0  

use_diis  =  0  
diis_max  =  5  
diis_start_iter  =  10  

use_level_shift  =  0  
shift_magnitude  =  2.5  

use_damping  =  1  
damping_start  =  5  
damping_const  =  0.2  

Niter  =  1500  
etol  =  1e-6  
den_tol  =  1e-5  

degen_tol  =  0.2  
</scf_options>  

<properties>  
compute_vertical_ip  =  0  
compute_vertical_ea  =  0  
</properties>  


<dos_options>  
compute_dos  =  0  
dos_prefix  =  dos/  
</dos_options>  

<multipole_options>  
compute_dipole  =  0  
</multipole_options>  

<charge_density_options>  
compute_charge_density  =  0  
nx_grid  =  40  
ny_grid  =  40  
nz_grid  =  40  
charge_density_prefix  =  orbs/  
orbs  =  3  
</charge_density_options>  



<nac_options>  
nac_md_trajectory_filename  =  md_un_traj.xyz  
nac_prefix  =  res/Ham_  
nac_min_frame  =  0  
nac_max_frame  =  5  
nac_dt  =  1.0  
nac_min_orbs  1  1  
nac_max_orbs  1  2  

</nac_options>  

<md_options>  
dt  =  1  #  in  fs  
nsteps  =  10  #  number  of  steps  
</md_options>  

<opt_options>  
dt  =  1  #  in  fs  
nsteps  =  10  #  number  of  steps  
</opt_options>  

<unit_cell>  
1.00000000000000  
14.0000000000000000  0.0000000000000000  0.0000000000000000  0  
0.0000000000000000  14.0000000000000000  0.0000000000000000  0  
0.0000000000000000  0.0000000000000000  14.0000000000000000  0  
</unit_cell>  

<excitations>  
compute_excitations  =  0  
spectral_width  =  0.25  
excitations_opt  =  scf  
num_excitations  =  17  
1  0A  ->  0A  
1  0A  ->  1A  
1  0A  ->  2A  
1  0A  ->  3A  
1  0A  ->  4A  
1  -1A  ->  1A  
1  -1A  ->  2A  
1  -1A  ->  3A  
1  -1A  ->  4A  
1  -2A  ->  1A  
1  -2A  ->  2A  
1  -2A  ->  3A  
1  -2A  ->  4A  
1  -3A  ->  1A  
1  -3A  ->  2A  
1  -3A  ->  3A  
1  -3A  ->  4A  
</excitations>  



<coordinates>  
5  0.0  1  
Cartesian  
Si  -0.19323673  0.55555555  0.00000000  
H  0.30007967  -0.83980782  0.00000000  
H  0.30010514  1.25322781  1.20841516  
H  0.30010514  1.25322781  -1.20841516  
H  -1.67323673  0.55557379  0.00000000  
</coordinates>  

<fragments>  
1  
Frag_indx  Frag_name  Frag_charge  Frag_size  Atomic  indices  -  overall  this  is  comment  line  
1  1SiH4  0.0  5  1  2  3  4  5  
</fragments>  



Internalizing <excitations> info:
Excitation #0A
_f_o = 0
_f_s = 1
_t_o = 0
_t_s = 1
Constructing single excitation: 0 1 -> 0 1
Excitation #1A
_f_o = 0
_f_s = 1
_t_o = 1
_t_s = 1
Constructing single excitation: 0 1 -> 1 1
Excitation #2A
_f_o = 0
_f_s = 1
_t_o = 2
_t_s = 1
Constructing single excitation: 0 1 -> 2 1
Excitation #3A
_f_o = 0
_f_s = 1
_t_o = 3
_t_s = 1
Constructing single excitation: 0 1 -> 3 1
Excitation #4A
_f_o = 0
_f_s = 1
_t_o = 4
_t_s = 1
Constructing single excitation: 0 1 -> 4 1
Excitation #5A
_f_o = -1
_f_s = 1
_t_o = 1
_t_s = 1
Constructing single excitation: -1 1 -> 1 1
Excitation #6A
_f_o = -1
_f_s = 1
_t_o = 2
_t_s = 1
Constructing single excitation: -1 1 -> 2 1
Excitation #7A
_f_o = -1
_f_s = 1
_t_o = 3
_t_s = 1
Constructing single excitation: -1 1 -> 3 1
Excitation #8A
_f_o = -1
_f_s = 1
_t_o = 4
_t_s = 1
Constructing single excitation: -1 1 -> 4 1
Excitation #9A
_f_o = -2
_f_s = 1
_t_o = 1
_t_s = 1
Constructing single excitation: -2 1 -> 1 1
Excitation #10A
_f_o = -2
_f_s = 1
_t_o = 2
_t_s = 1
Constructing single excitation: -2 1 -> 2 1
Excitation #11A
_f_o = -2
_f_s = 1
_t_o = 3
_t_s = 1
Constructing single excitation: -2 1 -> 3 1
Excitation #12A
_f_o = -2
_f_s = 1
_t_o = 4
_t_s = 1
Constructing single excitation: -2 1 -> 4 1
Excitation #13A
_f_o = -3
_f_s = 1
_t_o = 1
_t_s = 1
Constructing single excitation: -3 1 -> 1 1
Excitation #14A
_f_o = -3
_f_s = 1
_t_o = 2
_t_s = 1
Constructing single excitation: -3 1 -> 2 1
Excitation #15A
_f_o = -3
_f_s = 1
_t_o = 3
_t_s = 1
Constructing single excitation: -3 1 -> 3 1
Excitation #16A
_f_o = -3
_f_s = 1
_t_o = 4
_t_s = 1
Constructing single excitation: -3 1 -> 4 1
Number of excitations = 17
Reading CNDO/CNDO2/INDO parameters file = params_indo
Echo tokenized CNDO/CNDO2/INDO parameters file content
#  Structure  of  input  file  -  do  not  add  or  delete  the  next  4  lines  
#  Element  Nelec  Nshells  
#  {  indx_of_basis_function  nquant  lquant  label  energy  nzeta  {  coeff_i  zeta_i  }  }  
#  each  {}  indicates  loop  over  some  quantity,  but  is  not  shown  in  file  
#  each  dataset  (for  each  element)  should  be  separated  by  a  blank  line  
<At_constants>  
H  1  1  
1  1  0  1s  -7.176  1  1.0000  1.2000  -9.000  0.000  0.000  0.000  

Li  1  2  
1  2  0  2s  -3.106  1  1.0000  0.6500  -9.000  2.503774969  1.356896262  0.000  
2  2  1  2p  -1.258  1  1.0000  0.6500  -9.000  2.503774969  1.356896262  0.000  

Be  2  2  
1  2  0  2s  -5.946  1  1.0000  0.9750  -13.000  3.828643417  2.425215669  0.000  
2  2  1  2p  -2.563  1  1.0000  0.9750  -13.000  3.828643417  2.425215669  0.000  

B  3  2  
1  2  0  2s  -9.594  1  1.0000  1.3000  -17.000  5.422278824  3.548638153  0.000  
2  2  1  2p  -4.001  1  1.0000  1.3000  -17.000  5.422278824  3.548638153  0.000  

C  4  2  
1  2  0  2s  -14.051  1  1.0000  1.6250  -21.000  7.284708401  4.727163713  0.000  
2  2  1  2p  -5.572  1  1.0000  1.6250  -21.000  7.284708401  4.727163713  0.000  

N  5  2  
1  2  0  2s  -19.316  1  1.0000  1.9500  -25.000  9.415932147  5.960792351  0.000  
2  2  1  2p  -7.275  1  1.0000  1.9500  -25.000  9.415932147  5.960792351  0.000  

O  6  2  
1  2  0  2s  -25.390  1  1.0000  2.2750  -31.000  11.81600449  7.249524066  0.000  
2  2  1  2p  -9.111  1  1.0000  2.2750  -31.000  11.81600449  7.249524066  0.000  

F  7  2  
1  2  0  2s  -32.272  1  1.0000  2.6000  -39.000  14.48476215  8.593358857  0.000  
2  2  1  2p  -11.080  1  1.0000  2.6000  -39.000  14.48476215  8.593358857  0.000  

</At_constants>  



Reading parameters for element H
Nval = 1
Zeff = 1.0000000
  reading parameters for 1 orbital shells
    j= 1 sh= 1s Nquant= 1 IP= -7.1760000 eV Nzeta= 1   coeff[0]= 1.0000000 zetas[0]= 1.2000000 Bohr^-1  
Reading parameters for element Li
Nval = 1
Zeff = 1.0000000
  reading parameters for 2 orbital shells
    j= 1 sh= 2s Nquant= 2 IP= -3.1060000 eV Nzeta= 1   coeff[0]= 1.0000000 zetas[0]= 0.65000000 Bohr^-1  
    j= 2 sh= 2p Nquant= 2 IP= -1.2580000 eV Nzeta= 1   coeff[0]= 1.0000000 zetas[0]= 0.65000000 Bohr^-1  
Reading parameters for element Be
Nval = 2
Zeff = 2.0000000
  reading parameters for 2 orbital shells
    j= 1 sh= 2s Nquant= 2 IP= -5.9460000 eV Nzeta= 1   coeff[0]= 1.0000000 zetas[0]= 0.97500000 Bohr^-1  
    j= 2 sh= 2p Nquant= 2 IP= -2.5630000 eV Nzeta= 1   coeff[0]= 1.0000000 zetas[0]= 0.97500000 Bohr^-1  
Reading parameters for element B
Nval = 3
Zeff = 3.0000000
  reading parameters for 2 orbital shells
    j= 1 sh= 2s Nquant= 2 IP= -9.5940000 eV Nzeta= 1   coeff[0]= 1.0000000 zetas[0]= 1.3000000 Bohr^-1  
    j= 2 sh= 2p Nquant= 2 IP= -4.0010000 eV Nzeta= 1   coeff[0]= 1.0000000 zetas[0]= 1.3000000 Bohr^-1  
Reading parameters for element C
Nval = 4
Zeff = 4.0000000
  reading parameters for 2 orbital shells
    j= 1 sh= 2s Nquant= 2 IP= -14.051000 eV Nzeta= 1   coeff[0]= 1.0000000 zetas[0]= 1.6250000 Bohr^-1  
    j= 2 sh= 2p Nquant= 2 IP= -5.5720000 eV Nzeta= 1   coeff[0]= 1.0000000 zetas[0]= 1.6250000 Bohr^-1  
Reading parameters for element N
Nval = 5
Zeff = 5.0000000
  reading parameters for 2 orbital shells
    j= 1 sh= 2s Nquant= 2 IP= -19.316000 eV Nzeta= 1   coeff[0]= 1.0000000 zetas[0]= 1.9500000 Bohr^-1  
    j= 2 sh= 2p Nquant= 2 IP= -7.2750000 eV Nzeta= 1   coeff[0]= 1.0000000 zetas[0]= 1.9500000 Bohr^-1  
Reading parameters for element O
Nval = 6
Zeff = 6.0000000
  reading parameters for 2 orbital shells
    j= 1 sh= 2s Nquant= 2 IP= -25.390000 eV Nzeta= 1   coeff[0]= 1.0000000 zetas[0]= 2.2750000 Bohr^-1  
    j= 2 sh= 2p Nquant= 2 IP= -9.1110000 eV Nzeta= 1   coeff[0]= 1.0000000 zetas[0]= 2.2750000 Bohr^-1  
Reading parameters for element F
Nval = 7
Zeff = 7.0000000
  reading parameters for 2 orbital shells
    j= 1 sh= 2s Nquant= 2 IP= -32.272000 eV Nzeta= 1   coeff[0]= 1.0000000 zetas[0]= 2.6000000 Bohr^-1  
    j= 2 sh= 2p Nquant= 2 IP= -11.080000 eV Nzeta= 1   coeff[0]= 1.0000000 zetas[0]= 2.6000000 Bohr^-1  
End of set_parameters_indo function
Total number of orbitals added is = 68
Total number of electrons is = 70
Atom to AO mapping:
List n= 0 has following entries: 0  1  2  3  
List n= 1 has following entries: 4  5  6  7  
List n= 2 has following entries: 8  9  10  11  
List n= 3 has following entries: 12  13  14  15  
List n= 4 has following entries: 16  17  18  19  
List n= 5 has following entries: 20  21  22  23  
List n= 6 has following entries: 24  
List n= 7 has following entries: 25  
List n= 8 has following entries: 26  
List n= 9 has following entries: 27  
List n= 10 has following entries: 28  
List n= 11 has following entries: 29  30  31  32  
List n= 12 has following entries: 33  
List n= 13 has following entries: 34  35  36  37  
List n= 14 has following entries: 38  
List n= 15 has following entries: 39  40  41  42  
List n= 16 has following entries: 43  44  45  46  
List n= 17 has following entries: 47  48  49  50  
List n= 18 has following entries: 51  52  53  54  
List n= 19 has following entries: 55  
List n= 20 has following entries: 56  57  58  59  
List n= 21 has following entries: 60  
List n= 22 has following entries: 61  62  63  64  
List n= 23 has following entries: 65  
List n= 24 has following entries: 66  
List n= 25 has following entries: 67  
AO to Atom mapping:
orbital 0 is sitting on atom 0
orbital 1 is sitting on atom 0
orbital 2 is sitting on atom 0
orbital 3 is sitting on atom 0
orbital 4 is sitting on atom 1
orbital 5 is sitting on atom 1
orbital 6 is sitting on atom 1
orbital 7 is sitting on atom 1
orbital 8 is sitting on atom 2
orbital 9 is sitting on atom 2
orbital 10 is sitting on atom 2
orbital 11 is sitting on atom 2
orbital 12 is sitting on atom 3
orbital 13 is sitting on atom 3
orbital 14 is sitting on atom 3
orbital 15 is sitting on atom 3
orbital 16 is sitting on atom 4
orbital 17 is sitting on atom 4
orbital 18 is sitting on atom 4
orbital 19 is sitting on atom 4
orbital 20 is sitting on atom 5
orbital 21 is sitting on atom 5
orbital 22 is sitting on atom 5
orbital 23 is sitting on atom 5
orbital 24 is sitting on atom 6
orbital 25 is sitting on atom 7
orbital 26 is sitting on atom 8
orbital 27 is sitting on atom 9
orbital 28 is sitting on atom 10
orbital 29 is sitting on atom 11
orbital 30 is sitting on atom 11
orbital 31 is sitting on atom 11
orbital 32 is sitting on atom 11
orbital 33 is sitting on atom 12
orbital 34 is sitting on atom 13
orbital 35 is sitting on atom 13
orbital 36 is sitting on atom 13
orbital 37 is sitting on atom 13
orbital 38 is sitting on atom 14
orbital 39 is sitting on atom 15
orbital 40 is sitting on atom 15
orbital 41 is sitting on atom 15
orbital 42 is sitting on atom 15
orbital 43 is sitting on atom 16
orbital 44 is sitting on atom 16
orbital 45 is sitting on atom 16
orbital 46 is sitting on atom 16
orbital 47 is sitting on atom 17
orbital 48 is sitting on atom 17
orbital 49 is sitting on atom 17
orbital 50 is sitting on atom 17
orbital 51 is sitting on atom 18
orbital 52 is sitting on atom 18
orbital 53 is sitting on atom 18
orbital 54 is sitting on atom 18
orbital 55 is sitting on atom 19
orbital 56 is sitting on atom 20
orbital 57 is sitting on atom 20
orbital 58 is sitting on atom 20
orbital 59 is sitting on atom 20
orbital 60 is sitting on atom 21
orbital 61 is sitting on atom 22
orbital 62 is sitting on atom 22
orbital 63 is sitting on atom 22
orbital 64 is sitting on atom 22
orbital 65 is sitting on atom 23
orbital 66 is sitting on atom 24
orbital 67 is sitting on atom 25
in indo_core_parameters
In indo_core_parameters: eri array is not allocated
Do allocation...
In indo_core_parameters: V_AB array is not allocated
Do allocation...
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
Constructing single excitation: 0 1 -> 1 1
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999807
Pold_max = 1.9999860
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9999860
den_err = 1.9998366
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999896
Pold_max = 1.9999807
den_err = 1.9999129
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999998
den_err = 1.9999981
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999905
Pold_max = 1.9999896
den_err = 1.9999980
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999997
den_err = 1.9999974
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999906
Pold_max = 1.9999905
den_err = 1.9999974
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999730
Pold_max = 1.9999998
den_err = 0.39999949
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999059
Pold_max = 1.6005743
den_err = 0.31999235
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9270540
Pold_max = 1.5278945
den_err = 0.25597959
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6353630
Pold_max = 1.4464740
den_err = 0.18943386
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6041155
Pold_max = 1.3924201
den_err = 0.12539816
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5825798
Pold_max = 1.3382239
den_err = 0.10153009
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5677235
Pold_max = 1.3541611
den_err = 0.081917186
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5574169
Pold_max = 1.3816728
den_err = 0.065959456
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5502185
Pold_max = 1.4183218
den_err = 0.053045177
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5459287
Pold_max = 1.4458667
den_err = 0.042626028
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5431732
Pold_max = 1.4666968
den_err = 0.034235400
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5413383
Pold_max = 1.4825432
den_err = 0.027486061
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5401428
Pold_max = 1.4946692
den_err = 0.022060910
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5393927
Pold_max = 1.5040030
den_err = 0.017702226
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5389533
Pold_max = 1.5112310
den_err = 0.014201484
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5387299
Pold_max = 1.5168633
den_err = 0.011390428
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5386558
Pold_max = 1.5212813
den_err = 0.0091335352
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5386835
Pold_max = 1.5247710
den_err = 0.0073217723
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5387795
Pold_max = 1.5275480
den_err = 0.0058674839
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5389197
Pold_max = 1.5297751
den_err = 0.0047002372
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5390869
Pold_max = 1.5315760
den_err = 0.0037634578
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5392690
Pold_max = 1.5330447
den_err = 0.0030117129
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5394576
Pold_max = 1.5342532
den_err = 0.0025133683
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5396466
Pold_max = 1.5352563
den_err = 0.0021086112
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5398320
Pold_max = 1.5360966
den_err = 0.0017691815
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5400110
Pold_max = 1.5368066
den_err = 0.0015237425
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5401820
Pold_max = 1.5374117
den_err = 0.0013190312
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5403439
Pold_max = 1.5379315
den_err = 0.0011436045
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5404962
Pold_max = 1.5383816
den_err = 0.00099316649
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5406388
Pold_max = 1.5387741
den_err = 0.00086403363
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5407717
Pold_max = 1.5391185
den_err = 0.00075305854
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5408951
Pold_max = 1.5394226
den_err = 0.00065755895
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5410095
Pold_max = 1.5396924
den_err = 0.00057525328
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5411154
Pold_max = 1.5399329
den_err = 0.00050420337
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5412130
Pold_max = 1.5401483
den_err = 0.00044276411
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5413031
Pold_max = 1.5403417
den_err = 0.00038953975
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5413860
Pold_max = 1.5405160
den_err = 0.00034334613
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5414623
Pold_max = 1.5406734
den_err = 0.00030317835
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5415324
Pold_max = 1.5408159
den_err = 0.00026818317
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5415968
Pold_max = 1.5409452
den_err = 0.00023763556
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5416559
Pold_max = 1.5410626
den_err = 0.00021091884
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5417102
Pold_max = 1.5411695
den_err = 0.00018750786
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5417600
Pold_max = 1.5412668
den_err = 0.00016695481
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5418056
Pold_max = 1.5413554
den_err = 0.00014887729
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5418475
Pold_max = 1.5414363
den_err = 0.00013294824
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5418859
Pold_max = 1.5415102
den_err = 0.00011888744
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5419210
Pold_max = 1.5415777
den_err = 0.00010645437
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5419532
Pold_max = 1.5416393
den_err = 9.5442249e-05
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5419828
Pold_max = 1.5416956
den_err = 8.5672918e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5420098
Pold_max = 1.5417472
den_err = 7.6992615e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5420346
Pold_max = 1.5417943
den_err = 6.9268364e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5420573
Pold_max = 1.5418374
den_err = 6.2384942e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5420781
Pold_max = 1.5418768
den_err = 5.6242315e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5420972
Pold_max = 1.5419129
den_err = 5.0753465e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5421146
Pold_max = 1.5419460
den_err = 4.5842553e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5421306
Pold_max = 1.5419762
den_err = 4.1443353e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5421453
Pold_max = 1.5420039
den_err = 3.7497933e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5421587
Pold_max = 1.5420292
den_err = 3.3955516e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5421710
Pold_max = 1.5420525
den_err = 3.0771522e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5421823
Pold_max = 1.5420737
den_err = 2.7906743e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5421926
Pold_max = 1.5420932
den_err = 2.5326637e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5422021
Pold_max = 1.5421110
den_err = 2.3288460e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5422108
Pold_max = 1.5421273
den_err = 2.1499997e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5422187
Pold_max = 1.5421423
den_err = 1.9847468e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5422260
Pold_max = 1.5421560
den_err = 1.8320840e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5422327
Pold_max = 1.5421685
den_err = 1.6910767e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5422389
Pold_max = 1.5421800
den_err = 1.5608557e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5422445
Pold_max = 1.5421906
den_err = 1.4406127e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5422496
Pold_max = 1.5422002
den_err = 1.3317171e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5422544
Pold_max = 1.5422091
den_err = 1.2354170e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5422587
Pold_max = 1.5422172
den_err = 1.1459876e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5422627
Pold_max = 1.5422246
den_err = 1.0629497e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5422663
Pold_max = 1.5422314
den_err = 9.8585608e-06
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5422697
Pold_max = 1.5422377
den_err = 9.1428972e-06
Using constant lamb_min = 0.20000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.6780000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1670000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.69858
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.8080000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -509.02249
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.8070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute epot =  14.46
Step 2: Propagation
start  5.02983882172 0.0 0.0457952679976
n= 0 D(0,1,n)=  -5.22075771938
n= 1 D(0,1,n)=  4.94089026024
n= 2 D(0,1,n)=  -0.948584600416
n= 3 D(0,1,n)=  -3.39080782086
n= 4 D(0,1,n)=  -2.66132329622
n= 5 D(0,1,n)=  -3.8372120685
n= 6 D(0,1,n)=  3.8317344029
n= 7 D(0,1,n)=  2.63244932322
n= 8 D(0,1,n)=  4.35866439892
n= 9 D(0,1,n)=  -6.68164573761
n= 10 D(0,1,n)=  0.775338950772
n= 11 D(0,1,n)=  -4.87919865137
n= 12 D(0,1,n)=  -3.24403747194
n= 13 D(0,1,n)=  -10.9647375711
n= 14 D(0,1,n)=  -3.06454424615
n= 15 D(0,1,n)=  11.9073014945
n= 16 D(0,1,n)=  2.59570218488
n= 17 D(0,1,n)=  6.11260330473
n= 18 D(0,1,n)=  1.63008137976
n= 19 D(0,1,n)=  0.854545276946
n= 20 D(0,1,n)=  1.13639990976
n= 21 D(0,1,n)=  0.768493158301
n= 22 D(0,1,n)=  1.20322771583
n= 23 D(0,1,n)=  3.68977534921
n= 24 D(0,1,n)=  -1.67691732258
n= 25 D(0,1,n)=  -0.846113766489
n= 26 D(0,1,n)=  -1.64647546253
n= 27 D(0,1,n)=  -1.14712840504
n= 28 D(0,1,n)=  3.01994570893
n= 29 D(0,1,n)=  1.04743667072
n= 30 D(0,1,n)=  0.222609947827
n= 31 D(0,1,n)=  0.174300745654
n= 32 D(0,1,n)=  -0.535850394475
n= 33 D(0,1,n)=  -3.64097445157
n= 34 D(0,1,n)=  1.46029738498
n= 35 D(0,1,n)=  6.62009038089
n= 36 D(0,1,n)=  3.31985859113
n= 37 D(0,1,n)=  -6.69846599323
n= 38 D(0,1,n)=  -1.90902120913
n= 39 D(0,1,n)=  5.45006403918
n= 40 D(0,1,n)=  5.18938988986
n= 41 D(0,1,n)=  -5.70374339128
n= 42 D(0,1,n)=  0.685050106693
n= 43 D(0,1,n)=  0.4502318316
n= 44 D(0,1,n)=  -0.0678012666324
n= 45 D(0,1,n)=  -4.75113645825
n= 46 D(0,1,n)=  0.613779399111
n= 47 D(0,1,n)=  4.91070267267
n= 48 D(0,1,n)=  -2.40022466231
n= 49 D(0,1,n)=  -6.09414747793
n= 50 D(0,1,n)=  -8.29569872655
n= 51 D(0,1,n)=  -6.8097302559
n= 52 D(0,1,n)=  -0.564740205234
n= 53 D(0,1,n)=  -0.168081622941
n= 54 D(0,1,n)=  4.11691057781
n= 55 D(0,1,n)=  -2.28624410742
n= 56 D(0,1,n)=  0.668471100698
n= 57 D(0,1,n)=  -1.06005980583
n= 58 D(0,1,n)=  3.80714126615
n= 59 D(0,1,n)=  1.38139528369
n= 60 D(0,1,n)=  9.72605455521
n= 61 D(0,1,n)=  0.18506761454
n= 62 D(0,1,n)=  -1.80953456487
n= 63 D(0,1,n)=  0.547360615152
n= 64 D(0,1,n)=  0.195291347918
n= 65 D(0,1,n)=  0.080105444537
n= 66 D(0,1,n)=  2.18473221961
n= 67 D(0,1,n)=  2.27060412859
n= 68 D(0,1,n)=  2.98655703688
n= 69 D(0,1,n)=  -3.90421532072
n= 70 D(0,1,n)=  0.101886069512
n= 71 D(0,1,n)=  -0.44217677329
n= 72 D(0,1,n)=  -0.144582067405
n= 73 D(0,1,n)=  -0.122044054528
n= 74 D(0,1,n)=  -0.336720913767
n= 75 D(0,1,n)=  -0.318033588658
n= 76 D(0,1,n)=  -0.232272626624
n= 77 D(0,1,n)=  0.652442339188
v=  [-2.5832614408267264e-05, -3.3391308914640337e-06, 1.3502064356369315e-05, 2.0916481931377253e-05, -3.1874626683087322e-06, -2.104091380493692e-05, -5.6625186416381925e-05, 3.284004942675481e-06, 4.224893665332955e-05, 2.3194829527656877e-05, -8.2110073278171874e-07, -1.836264013847696e-05, -1.2437165619117145e-05, 4.5929014524967326e-06, 2.3719392748506217e-05, -3.2366420861570696e-06, 1.5031822070398698e-06, 5.3630069179235824e-06, 0.00014131250845717447, 6.0115609038443866e-05, 2.5198883143011925e-05, 2.9012127744134816e-05, 7.1708193645928799e-05, 0.00013367696455996093, -0.00014062052773463441, -5.3391925996820249e-05, -1.8219230314751533e-05, -3.9026198194126633e-05, -6.6606622875534102e-05, -0.00013544216310268982, 0.00010713641589257744, -1.4007918478887606e-05, -0.00011538853994885153, 9.1231220068642706e-05, -9.3666600219144305e-05, 2.1293826481713072e-05, -0.00020840873322351886, 0.00078801242361702052, 0.00019207494674729431, -9.266108870010897e-05, 9.2723942243690556e-05, -2.1742246371964767e-05, 0.00022359117901874022, -0.00078487339851564893, -0.00019164132067418219, 5.6490332021066263e-05, -2.7032417387153805e-06, -3.9324722023873231e-05, -1.9640673701007238e-05, 4.1535561034956812e-06, 2.027283887853679e-05, -2.3681302730353039e-05, -1.2092903291333733e-07, 1.5373514666091825e-05, 2.6454007622965394e-05, 2.9715856048703242e-06, -9.1138093485016437e-06, -3.0253233068940666e-05, -5.3062639649551968e-05, -0.00014314908867108222, 1.0994895022374248e-05, -3.4863910193755993e-06, -2.3458996219651462e-05, 0.00014351316856772353, 3.8010499050079761e-05, 2.5581243559320533e-05, 3.7338536512365984e-06, -1.8893105674873637e-06, -8.3736496019516174e-06, -0.00014536359139187885, -4.2169387577853609e-05, -3.2982327612534808e-05, 4.2271914097509107e-05, 4.5436709394994072e-05, 0.00014343677237892494, -0.00010723726551805613, 1.2516261098827975e-05, 0.00011349249441854212]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999808
Pold_max = 1.9999862
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9999862
den_err = 1.9998369
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999897
Pold_max = 1.9999808
den_err = 1.9999132
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999998
den_err = 1.9999981
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999906
Pold_max = 1.9999897
den_err = 1.9999980
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999997
den_err = 1.9999974
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999906
Pold_max = 1.9999906
den_err = 1.9999974
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999731
Pold_max = 1.9999998
den_err = 0.39999949
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999061
Pold_max = 1.6005749
den_err = 0.31999239
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9262310
Pold_max = 1.5278259
den_err = 0.25597964
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6501030
Pold_max = 1.4480253
den_err = 0.19814376
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6169260
Pold_max = 1.3935804
den_err = 0.12552725
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5934650
Pold_max = 1.3379785
den_err = 0.10164952
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5769499
Pold_max = 1.3531136
den_err = 0.081975001
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5652844
Pold_max = 1.3845774
den_err = 0.065962831
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5569889
Pold_max = 1.4230519
den_err = 0.053010131
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5510457
Pold_max = 1.4514984
den_err = 0.042567024
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5467575
Pold_max = 1.4725965
den_err = 0.034163386
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5436441
Pold_max = 1.4882863
den_err = 0.027408680
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5413718
Pold_max = 1.4999806
den_err = 0.021983200
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5397063
Pold_max = 1.5087133
den_err = 0.017627319
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5384813
Pold_max = 1.5152450
den_err = 0.014131178
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5375779
Pold_max = 1.5201372
den_err = 0.011325623
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5373172
Pold_max = 1.5238060
den_err = 0.0090745398
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5375778
Pold_max = 1.5265604
den_err = 0.0072685229
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5378759
Pold_max = 1.5286305
den_err = 0.0058196955
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5381927
Pold_max = 1.5301877
den_err = 0.0046604842
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5385149
Pold_max = 1.5313605
den_err = 0.0037339850
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5388337
Pold_max = 1.5322446
den_err = 0.0029894526
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5391430
Pold_max = 1.5329118
den_err = 0.0024779276
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5394391
Pold_max = 1.5338373
den_err = 0.0020782478
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5397197
Pold_max = 1.5348985
den_err = 0.0017430608
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5399835
Pold_max = 1.5358066
den_err = 0.0014619558
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5402300
Pold_max = 1.5365892
den_err = 0.0012261971
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5404594
Pold_max = 1.5372681
den_err = 0.0010284575
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5406721
Pold_max = 1.5378605
den_err = 0.00086259343
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5408685
Pold_max = 1.5383803
den_err = 0.00072345462
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5410497
Pold_max = 1.5388386
den_err = 0.00060672432
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5412164
Pold_max = 1.5392446
den_err = 0.00050894051
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5413695
Pold_max = 1.5396056
den_err = 0.00044133384
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5415100
Pold_max = 1.5399278
den_err = 0.00038312986
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5416388
Pold_max = 1.5402161
den_err = 0.00033301994
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5417567
Pold_max = 1.5404749
den_err = 0.00029059503
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5418646
Pold_max = 1.5407077
den_err = 0.00025411938
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5419633
Pold_max = 1.5409175
den_err = 0.00022269414
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5420535
Pold_max = 1.5411069
den_err = 0.00019556310
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5421359
Pold_max = 1.5412782
den_err = 0.00017208951
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5422111
Pold_max = 1.5414333
den_err = 0.00015173672
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5422798
Pold_max = 1.5415738
den_err = 0.00013448503
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5423425
Pold_max = 1.5417012
den_err = 0.00012194245
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5423998
Pold_max = 1.5418170
den_err = 0.00011063175
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5424520
Pold_max = 1.5419221
den_err = 0.00010042259
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5424996
Pold_max = 1.5420176
den_err = 9.1199737e-05
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5425431
Pold_max = 1.5421045
den_err = 8.2861190e-05
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5425828
Pold_max = 1.5421835
den_err = 7.5316474e-05
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5426190
Pold_max = 1.5422554
den_err = 6.8485222e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5426520
Pold_max = 1.5423209
den_err = 6.2295927e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5426821
Pold_max = 1.5423805
den_err = 5.6684867e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5427095
Pold_max = 1.5424348
den_err = 5.1687410e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5427346
Pold_max = 1.5424843
den_err = 4.7886538e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5427574
Pold_max = 1.5425293
den_err = 4.4358221e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5427783
Pold_max = 1.5425704
den_err = 4.1083404e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5427973
Pold_max = 1.5426078
den_err = 3.8044382e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5428147
Pold_max = 1.5426419
den_err = 3.5224681e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5428305
Pold_max = 1.5426730
den_err = 3.2608966e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5428449
Pold_max = 1.5427013
den_err = 3.0182950e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5428581
Pold_max = 1.5427271
den_err = 2.7933316e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5428701
Pold_max = 1.5427507
den_err = 2.5847654e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5428811
Pold_max = 1.5427722
den_err = 2.3914391e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5428911
Pold_max = 1.5427918
den_err = 2.2122740e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5429003
Pold_max = 1.5428096
den_err = 2.0462647e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5429086
Pold_max = 1.5428259
den_err = 1.8924739e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5429163
Pold_max = 1.5428408
den_err = 1.7500285e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5429232
Pold_max = 1.5428544
den_err = 1.6181150e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5429296
Pold_max = 1.5428668
den_err = 1.4959759e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5429354
Pold_max = 1.5428780
den_err = 1.3829057e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5429407
Pold_max = 1.5428884
den_err = 1.2782480e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5429455
Pold_max = 1.5428978
den_err = 1.1813921e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5429500
Pold_max = 1.5429063
den_err = 1.0917698e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5429540
Pold_max = 1.5429142
den_err = 1.0088529e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5429577
Pold_max = 1.5429213
den_err = 9.3215038e-06
Using constant lamb_min = 0.20000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7410000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1360000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.60647
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7920000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -508.92963
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7930000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.462
actual force: n=  0 MOL[i].f[n]=  -0.0532758319811
all forces: n= 

s=  0 force(s,n)=  (-0.0443687934708-0j)
s=  1 force(s,n)=  (-0.0532758319811-0j)
actual force: n=  1 MOL[i].f[n]=  -0.00648316053054
all forces: n= 

s=  0 force(s,n)=  (-0.0172940061428-0j)
s=  1 force(s,n)=  (-0.00648316053054-0j)
actual force: n=  2 MOL[i].f[n]=  0.0288849162911
all forces: n= 

s=  0 force(s,n)=  (-0.00479152730282-0j)
s=  1 force(s,n)=  (0.0288849162911-0j)
actual force: n=  3 MOL[i].f[n]=  0.0446202048367
all forces: n= 

s=  0 force(s,n)=  (0.00568666528607-0j)
s=  1 force(s,n)=  (0.0446202048367-0j)
actual force: n=  4 MOL[i].f[n]=  -0.00611912057891
all forces: n= 

s=  0 force(s,n)=  (-0.01816207535-0j)
s=  1 force(s,n)=  (-0.00611912057891-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0431674065233
all forces: n= 

s=  0 force(s,n)=  (-0.0457327792939-0j)
s=  1 force(s,n)=  (-0.0431674065233-0j)
actual force: n=  6 MOL[i].f[n]=  -0.121750208226
all forces: n= 

s=  0 force(s,n)=  (-0.0563326817477-0j)
s=  1 force(s,n)=  (-0.121750208226-0j)
actual force: n=  7 MOL[i].f[n]=  0.00717898866367
all forces: n= 

s=  0 force(s,n)=  (0.00903126976024-0j)
s=  1 force(s,n)=  (0.00717898866367-0j)
actual force: n=  8 MOL[i].f[n]=  0.0908839477556
all forces: n= 

s=  0 force(s,n)=  (0.0695996915244-0j)
s=  1 force(s,n)=  (0.0908839477556-0j)
actual force: n=  9 MOL[i].f[n]=  0.047692885602
all forces: n= 

s=  0 force(s,n)=  (0.0406357914319-0j)
s=  1 force(s,n)=  (0.047692885602-0j)
actual force: n=  10 MOL[i].f[n]=  -0.00222338674707
all forces: n= 

s=  0 force(s,n)=  (0.0130208731169-0j)
s=  1 force(s,n)=  (-0.00222338674707-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0388285537457
all forces: n= 

s=  0 force(s,n)=  (-0.000510613557569-0j)
s=  1 force(s,n)=  (-0.0388285537457-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0269901834737
all forces: n= 

s=  0 force(s,n)=  (0.013364483627-0j)
s=  1 force(s,n)=  (-0.0269901834737-0j)
actual force: n=  13 MOL[i].f[n]=  0.00881600007308
all forces: n= 

s=  0 force(s,n)=  (0.0216292399499-0j)
s=  1 force(s,n)=  (0.00881600007308-0j)
actual force: n=  14 MOL[i].f[n]=  0.0487368388783
all forces: n= 

s=  0 force(s,n)=  (0.041365107607-0j)
s=  1 force(s,n)=  (0.0487368388783-0j)
actual force: n=  15 MOL[i].f[n]=  -0.00541691643664
all forces: n= 

s=  0 force(s,n)=  (-0.0325796946767-0j)
s=  1 force(s,n)=  (-0.00541691643664-0j)
actual force: n=  16 MOL[i].f[n]=  0.00315773528699
all forces: n= 

s=  0 force(s,n)=  (0.00307604171325-0j)
s=  1 force(s,n)=  (0.00315773528699-0j)
actual force: n=  17 MOL[i].f[n]=  0.0101019923641
all forces: n= 

s=  0 force(s,n)=  (0.0331288309317-0j)
s=  1 force(s,n)=  (0.0101019923641-0j)
actual force: n=  18 MOL[i].f[n]=  0.0233447391442
all forces: n= 

s=  0 force(s,n)=  (0.0237334059828-0j)
s=  1 force(s,n)=  (0.0233447391442-0j)
actual force: n=  19 MOL[i].f[n]=  0.0099973021226
all forces: n= 

s=  0 force(s,n)=  (0.00943973548674-0j)
s=  1 force(s,n)=  (0.0099973021226-0j)
actual force: n=  20 MOL[i].f[n]=  0.00425019478828
all forces: n= 

s=  0 force(s,n)=  (0.00317554048309-0j)
s=  1 force(s,n)=  (0.00425019478828-0j)
actual force: n=  21 MOL[i].f[n]=  0.00469368227031
all forces: n= 

s=  0 force(s,n)=  (0.00590198123161-0j)
s=  1 force(s,n)=  (0.00469368227031-0j)
actual force: n=  22 MOL[i].f[n]=  0.011963359422
all forces: n= 

s=  0 force(s,n)=  (0.0115367896247-0j)
s=  1 force(s,n)=  (0.011963359422-0j)
actual force: n=  23 MOL[i].f[n]=  0.0222303727726
all forces: n= 

s=  0 force(s,n)=  (0.0218460280353-0j)
s=  1 force(s,n)=  (0.0222303727726-0j)
actual force: n=  24 MOL[i].f[n]=  -0.02334137819
all forces: n= 

s=  0 force(s,n)=  (-0.0235924813331-0j)
s=  1 force(s,n)=  (-0.02334137819-0j)
actual force: n=  25 MOL[i].f[n]=  -0.00883912517903
all forces: n= 

s=  0 force(s,n)=  (-0.00919052710221-0j)
s=  1 force(s,n)=  (-0.00883912517903-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00301672931534
all forces: n= 

s=  0 force(s,n)=  (-0.00351066593609-0j)
s=  1 force(s,n)=  (-0.00301672931534-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00650595456675
all forces: n= 

s=  0 force(s,n)=  (-0.00624158012639-0j)
s=  1 force(s,n)=  (-0.00650595456675-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0109943502541
all forces: n= 

s=  0 force(s,n)=  (-0.0112975275293-0j)
s=  1 force(s,n)=  (-0.0109943502541-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0224593109773
all forces: n= 

s=  0 force(s,n)=  (-0.021825734977-0j)
s=  1 force(s,n)=  (-0.0224593109773-0j)
actual force: n=  30 MOL[i].f[n]=  0.0178708661979
all forces: n= 

s=  0 force(s,n)=  (0.0174314283391-0j)
s=  1 force(s,n)=  (0.0178708661979-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00236101033692
all forces: n= 

s=  0 force(s,n)=  (-0.00200664065258-0j)
s=  1 force(s,n)=  (-0.00236101033692-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0192438474539
all forces: n= 

s=  0 force(s,n)=  (-0.0188069677695-0j)
s=  1 force(s,n)=  (-0.0192438474539-0j)
actual force: n=  33 MOL[i].f[n]=  0.226768886273
all forces: n= 

s=  0 force(s,n)=  (0.100465073929-0j)
s=  1 force(s,n)=  (0.226768886273-0j)
actual force: n=  34 MOL[i].f[n]=  -0.216038337181
all forces: n= 

s=  0 force(s,n)=  (-0.187740207199-0j)
s=  1 force(s,n)=  (-0.216038337181-0j)
actual force: n=  35 MOL[i].f[n]=  0.0579266804423
all forces: n= 

s=  0 force(s,n)=  (-0.0228061422819-0j)
s=  1 force(s,n)=  (0.0579266804423-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0345633721761
all forces: n= 

s=  0 force(s,n)=  (-0.0166592892226-0j)
s=  1 force(s,n)=  (-0.0345633721761-0j)
actual force: n=  37 MOL[i].f[n]=  0.122546404642
all forces: n= 

s=  0 force(s,n)=  (0.12274843611-0j)
s=  1 force(s,n)=  (0.122546404642-0j)
actual force: n=  38 MOL[i].f[n]=  0.0304520959511
all forces: n= 

s=  0 force(s,n)=  (0.0321733778603-0j)
s=  1 force(s,n)=  (0.0304520959511-0j)
actual force: n=  39 MOL[i].f[n]=  -0.230083837459
all forces: n= 

s=  0 force(s,n)=  (-0.104092446378-0j)
s=  1 force(s,n)=  (-0.230083837459-0j)
actual force: n=  40 MOL[i].f[n]=  0.213721705413
all forces: n= 

s=  0 force(s,n)=  (0.186084223253-0j)
s=  1 force(s,n)=  (0.213721705413-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0590995316593
all forces: n= 

s=  0 force(s,n)=  (0.0219880180431-0j)
s=  1 force(s,n)=  (-0.0590995316593-0j)
actual force: n=  42 MOL[i].f[n]=  0.0369877180647
all forces: n= 

s=  0 force(s,n)=  (0.019118229591-0j)
s=  1 force(s,n)=  (0.0369877180647-0j)
actual force: n=  43 MOL[i].f[n]=  -0.122046902584
all forces: n= 

s=  0 force(s,n)=  (-0.122193849433-0j)
s=  1 force(s,n)=  (-0.122046902584-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0302733751131
all forces: n= 

s=  0 force(s,n)=  (-0.0318868807703-0j)
s=  1 force(s,n)=  (-0.0302733751131-0j)
actual force: n=  45 MOL[i].f[n]=  0.121393735337
all forces: n= 

s=  0 force(s,n)=  (0.0571071389666-0j)
s=  1 force(s,n)=  (0.121393735337-0j)
actual force: n=  46 MOL[i].f[n]=  -0.00600566746759
all forces: n= 

s=  0 force(s,n)=  (-0.00917236059839-0j)
s=  1 force(s,n)=  (-0.00600566746759-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0848948188527
all forces: n= 

s=  0 force(s,n)=  (-0.0695832312068-0j)
s=  1 force(s,n)=  (-0.0848948188527-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0419454893696
all forces: n= 

s=  0 force(s,n)=  (-0.00491416934216-0j)
s=  1 force(s,n)=  (-0.0419454893696-0j)
actual force: n=  49 MOL[i].f[n]=  0.0084589368016
all forces: n= 

s=  0 force(s,n)=  (0.0133964251054-0j)
s=  1 force(s,n)=  (0.0084589368016-0j)
actual force: n=  50 MOL[i].f[n]=  0.0415311507716
all forces: n= 

s=  0 force(s,n)=  (0.0473300638479-0j)
s=  1 force(s,n)=  (0.0415311507716-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0486507101332
all forces: n= 

s=  0 force(s,n)=  (-0.0414975282631-0j)
s=  1 force(s,n)=  (-0.0486507101332-0j)
actual force: n=  52 MOL[i].f[n]=  9.76882525707e-05
all forces: n= 

s=  0 force(s,n)=  (-0.00837392311542-0j)
s=  1 force(s,n)=  (9.76882525707e-05-0j)
actual force: n=  53 MOL[i].f[n]=  0.0327800895006
all forces: n= 

s=  0 force(s,n)=  (-0.00053880326074-0j)
s=  1 force(s,n)=  (0.0327800895006-0j)
actual force: n=  54 MOL[i].f[n]=  0.0545258192452
all forces: n= 

s=  0 force(s,n)=  (0.0457077832573-0j)
s=  1 force(s,n)=  (0.0545258192452-0j)
actual force: n=  55 MOL[i].f[n]=  0.00583063659534
all forces: n= 

s=  0 force(s,n)=  (0.0120253217113-0j)
s=  1 force(s,n)=  (0.00583063659534-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0198844451125
all forces: n= 

s=  0 force(s,n)=  (0.00688759503791-0j)
s=  1 force(s,n)=  (-0.0198844451125-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00485734833972
all forces: n= 

s=  0 force(s,n)=  (-0.00650249078221-0j)
s=  1 force(s,n)=  (-0.00485734833972-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0088854641258
all forces: n= 

s=  0 force(s,n)=  (-0.00804189057879-0j)
s=  1 force(s,n)=  (-0.0088854641258-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0238155894819
all forces: n= 

s=  0 force(s,n)=  (-0.0232384137825-0j)
s=  1 force(s,n)=  (-0.0238155894819-0j)
actual force: n=  60 MOL[i].f[n]=  0.0239449679313
all forces: n= 

s=  0 force(s,n)=  (-0.0149860043964-0j)
s=  1 force(s,n)=  (0.0239449679313-0j)
actual force: n=  61 MOL[i].f[n]=  -0.00676876925834
all forces: n= 

s=  0 force(s,n)=  (-0.0152552184341-0j)
s=  1 force(s,n)=  (-0.00676876925834-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0481315721133
all forces: n= 

s=  0 force(s,n)=  (-0.0441347327037-0j)
s=  1 force(s,n)=  (-0.0481315721133-0j)
actual force: n=  63 MOL[i].f[n]=  0.0237945373444
all forces: n= 

s=  0 force(s,n)=  (0.0242569277111-0j)
s=  1 force(s,n)=  (0.0237945373444-0j)
actual force: n=  64 MOL[i].f[n]=  0.0063306955475
all forces: n= 

s=  0 force(s,n)=  (0.00599050701948-0j)
s=  1 force(s,n)=  (0.0063306955475-0j)
actual force: n=  65 MOL[i].f[n]=  0.00422274939611
all forces: n= 

s=  0 force(s,n)=  (0.00491044361759-0j)
s=  1 force(s,n)=  (0.00422274939611-0j)
actual force: n=  66 MOL[i].f[n]=  0.00657671775594
all forces: n= 

s=  0 force(s,n)=  (0.0334407835924-0j)
s=  1 force(s,n)=  (0.00657671775594-0j)
actual force: n=  67 MOL[i].f[n]=  -0.00389322873781
all forces: n= 

s=  0 force(s,n)=  (-0.00241135368704-0j)
s=  1 force(s,n)=  (-0.00389322873781-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0163423562097
all forces: n= 

s=  0 force(s,n)=  (-0.032231053553-0j)
s=  1 force(s,n)=  (-0.0163423562097-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0240023222928
all forces: n= 

s=  0 force(s,n)=  (-0.0244328494371-0j)
s=  1 force(s,n)=  (-0.0240023222928-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00704137513142
all forces: n= 

s=  0 force(s,n)=  (-0.00643383666416-0j)
s=  1 force(s,n)=  (-0.00704137513142-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00552123323718
all forces: n= 

s=  0 force(s,n)=  (-0.00457394714061-0j)
s=  1 force(s,n)=  (-0.00552123323718-0j)
actual force: n=  72 MOL[i].f[n]=  0.00703412431564
all forces: n= 

s=  0 force(s,n)=  (0.0068544235839-0j)
s=  1 force(s,n)=  (0.00703412431564-0j)
actual force: n=  73 MOL[i].f[n]=  0.00747851616333
all forces: n= 

s=  0 force(s,n)=  (0.00795488452288-0j)
s=  1 force(s,n)=  (0.00747851616333-0j)
actual force: n=  74 MOL[i].f[n]=  0.0237739826782
all forces: n= 

s=  0 force(s,n)=  (0.0231788805803-0j)
s=  1 force(s,n)=  (0.0237739826782-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0178653316738
all forces: n= 

s=  0 force(s,n)=  (-0.0175041073534-0j)
s=  1 force(s,n)=  (-0.0178653316738-0j)
actual force: n=  76 MOL[i].f[n]=  0.0021219291307
all forces: n= 

s=  0 force(s,n)=  (0.00163966911412-0j)
s=  1 force(s,n)=  (0.0021219291307-0j)
actual force: n=  77 MOL[i].f[n]=  0.0189037582054
all forces: n= 

s=  0 force(s,n)=  (0.0185879159678-0j)
s=  1 force(s,n)=  (0.0189037582054-0j)
half  5.03025715136 0.457952679976 0.0446202048367 -113.358926143
end  5.03025715136 0.904154728343 0.0446202048367 0.00760491467553
Hopping probability matrix = 

     0.66450926     0.33549074
   0.0017756383     0.99822436
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.03025715136 0.904154728343 0.0446202048367
n= 0 D(0,1,n)=  -4.68675785229
n= 1 D(0,1,n)=  4.57011571005
n= 2 D(0,1,n)=  -1.37130284802
n= 3 D(0,1,n)=  0.357102119673
n= 4 D(0,1,n)=  0.0873819184307
n= 5 D(0,1,n)=  1.1187397585
n= 6 D(0,1,n)=  2.40153766654
n= 7 D(0,1,n)=  2.72553482536
n= 8 D(0,1,n)=  3.12921770969
n= 9 D(0,1,n)=  -8.99272899543
n= 10 D(0,1,n)=  -0.997999036616
n= 11 D(0,1,n)=  -9.21057777524
n= 12 D(0,1,n)=  -2.3463617093
n= 13 D(0,1,n)=  -5.06927504112
n= 14 D(0,1,n)=  1.46245117314
n= 15 D(0,1,n)=  8.28216482832
n= 16 D(0,1,n)=  4.28053140321
n= 17 D(0,1,n)=  6.0312085506
n= 18 D(0,1,n)=  0.696390886005
n= 19 D(0,1,n)=  0.768172650656
n= 20 D(0,1,n)=  1.63856756575
n= 21 D(0,1,n)=  -0.639970147903
n= 22 D(0,1,n)=  -1.08464962487
n= 23 D(0,1,n)=  -3.44959113577
n= 24 D(0,1,n)=  1.67807173732
n= 25 D(0,1,n)=  0.752767338812
n= 26 D(0,1,n)=  1.48390739401
n= 27 D(0,1,n)=  1.04419024358
n= 28 D(0,1,n)=  -2.94912201549
n= 29 D(0,1,n)=  -0.905417633075
n= 30 D(0,1,n)=  -0.0538353176121
n= 31 D(0,1,n)=  -0.253950087465
n= 32 D(0,1,n)=  0.298633461669
n= 33 D(0,1,n)=  -5.42376857489
n= 34 D(0,1,n)=  2.93157750954
n= 35 D(0,1,n)=  5.86408541985
n= 36 D(0,1,n)=  3.66126463032
n= 37 D(0,1,n)=  -6.82378469005
n= 38 D(0,1,n)=  -1.67479169944
n= 39 D(0,1,n)=  6.6632547793
n= 40 D(0,1,n)=  3.26448802581
n= 41 D(0,1,n)=  -3.8778150689
n= 42 D(0,1,n)=  -0.122380476693
n= 43 D(0,1,n)=  -0.303457874093
n= 44 D(0,1,n)=  0.00276189763369
n= 45 D(0,1,n)=  -4.09380006221
n= 46 D(0,1,n)=  0.268583901866
n= 47 D(0,1,n)=  5.06279957747
n= 48 D(0,1,n)=  -2.05224341278
n= 49 D(0,1,n)=  -0.313279435217
n= 50 D(0,1,n)=  -11.6950749475
n= 51 D(0,1,n)=  -6.19593267398
n= 52 D(0,1,n)=  -0.546126374244
n= 53 D(0,1,n)=  0.540018043569
n= 54 D(0,1,n)=  2.02636327443
n= 55 D(0,1,n)=  -1.86721550068
n= 56 D(0,1,n)=  2.61465010099
n= 57 D(0,1,n)=  -0.603114181862
n= 58 D(0,1,n)=  -1.30264922228
n= 59 D(0,1,n)=  1.72668364294
n= 60 D(0,1,n)=  9.68915284746
n= 61 D(0,1,n)=  0.000337912780403
n= 62 D(0,1,n)=  -1.05793569345
n= 63 D(0,1,n)=  0.502463114275
n= 64 D(0,1,n)=  0.185923542974
n= 65 D(0,1,n)=  0.0672731554831
n= 66 D(0,1,n)=  2.49182319158
n= 67 D(0,1,n)=  2.16915721379
n= 68 D(0,1,n)=  2.23048032841
n= 69 D(0,1,n)=  -3.85855386394
n= 70 D(0,1,n)=  -0.154592562166
n= 71 D(0,1,n)=  -0.324827482446
n= 72 D(0,1,n)=  -0.142167664055
n= 73 D(0,1,n)=  -0.11569524297
n= 74 D(0,1,n)=  -0.319669183439
n= 75 D(0,1,n)=  -0.282164385866
n= 76 D(0,1,n)=  -0.222775246029
n= 77 D(0,1,n)=  0.61552568757
v=  [-7.4498907924426685e-05, -9.261354563233574e-06, 3.9887796162651993e-05, 6.1676051600874924e-05, -8.7771439005015958e-06, -6.0473384365689574e-05, -0.00016784130728846671, 9.84185221532338e-06, 0.00012526941165876896, 6.6761225077587e-05, -2.8521153224970856e-06, -5.3831664706082812e-05, -3.7092100927325772e-05, 1.2646122420444987e-05, 6.8239416513543363e-05, -8.1848753742159375e-06, 4.3877035107646554e-06, 1.4590953384572139e-05, 0.00039542148211084129, 0.00016893687990335643, 7.1462524334588837e-05, 8.010315844698977e-05, 0.00020193012353728019, 0.00037565598922530916, -0.00039469291718756649, -0.00014960636700500645, -5.1056521208287501e-05, -0.00010984392836379571, -0.00018628082620743947, -0.00037991319471934287, 0.00030166193360354907, -3.9707666494676585e-05, -0.00032485904614966757, 0.000268861747789562, -0.00026289177247383968, 6.6668423434683237e-05, -0.00058463324254206118, 0.002121937849645034, 0.00052354795229070145, -0.00027288825363280307, 0.00026013447171203952, -6.8035550401696139e-05, 0.00062620484786956763, -0.0021133617128120466, -0.00052116893850349564, 0.00016738082279822315, -8.1892860644363812e-06, -0.00011687426031646285, -5.7956949982982868e-05, 1.1880607674787376e-05, 5.8210626020623469e-05, -6.8122649792799154e-05, -3.169297603910866e-08, 4.5317400998773195e-05, 7.6262136842526998e-05, 8.2977431022392123e-06, -2.7277809914359327e-05, -8.3125779369901259e-05, -0.00014978148304715301, -0.00040238329826398797, 3.2868093323507184e-05, -9.6695119434448305e-06, -6.742612218948382e-05, 0.00040251822430238096, 0.00010692052362365729, 7.1546139907656961e-05, 9.7415397779792213e-06, -5.4456888620039665e-06, -2.3302030341773309e-05, -0.00040663039953528463, -0.00011881520472342912, -9.3081303340546514e-05, 0.00011883880565115949, 0.00012684083453774276, 0.00040221808926142879, -0.00030170253958187586, 3.5613594945092628e-05, 0.00031926110747075294]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999740
Pold_max = 1.9998662
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998662
den_err = 1.9973871
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999897
Pold_max = 1.9999740
den_err = 1.9999083
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999998
den_err = 1.9999981
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999907
Pold_max = 1.9999897
den_err = 1.9999980
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999974
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999907
Pold_max = 1.9999907
den_err = 1.9999974
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999733
Pold_max = 1.9999997
den_err = 0.39999948
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999066
Pold_max = 1.6005766
den_err = 0.31999249
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9262018
Pold_max = 1.5276290
den_err = 0.25597976
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6497209
Pold_max = 1.4494866
den_err = 0.20264363
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6168955
Pold_max = 1.3952319
den_err = 0.12569651
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5937649
Pold_max = 1.3395044
den_err = 0.10184120
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5775427
Pold_max = 1.3539080
den_err = 0.082150161
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5661269
Pold_max = 1.3842477
den_err = 0.066111808
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5580401
Pold_max = 1.4229067
den_err = 0.053132826
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5522696
Pold_max = 1.4515508
den_err = 0.042666404
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5481238
Pold_max = 1.4728486
den_err = 0.034243121
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5451280
Pold_max = 1.4887328
den_err = 0.027472280
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5429527
Pold_max = 1.5006110
den_err = 0.022033732
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5413675
Pold_max = 1.5095144
den_err = 0.017667351
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5402093
Pold_max = 1.5162021
den_err = 0.014162814
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5393616
Pold_max = 1.5212352
den_err = 0.011350562
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5391442
Pold_max = 1.5250300
den_err = 0.0090941478
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5394498
Pold_max = 1.5278963
den_err = 0.0072892438
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5397859
Pold_max = 1.5300652
den_err = 0.0058482674
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5401349
Pold_max = 1.5317093
den_err = 0.0046898384
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5404844
Pold_max = 1.5329581
den_err = 0.0037586813
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5408264
Pold_max = 1.5339086
den_err = 0.0030103117
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5411555
Pold_max = 1.5346335
den_err = 0.0024967609
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5414685
Pold_max = 1.5356005
den_err = 0.0020950791
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5417635
Pold_max = 1.5367115
den_err = 0.0017581080
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5420396
Pold_max = 1.5376629
den_err = 0.0014754139
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5422968
Pold_max = 1.5384830
den_err = 0.0012382398
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5425353
Pold_max = 1.5391943
den_err = 0.0010392396
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5427557
Pold_max = 1.5398148
den_err = 0.00087225242
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5429589
Pold_max = 1.5403589
den_err = 0.00073211270
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5431458
Pold_max = 1.5408383
den_err = 0.00061448997
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5433175
Pold_max = 1.5412624
den_err = 0.00051575420
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5434749
Pold_max = 1.5416391
den_err = 0.00044243831
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5436191
Pold_max = 1.5419748
den_err = 0.00038456310
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5437510
Pold_max = 1.5422748
den_err = 0.00033465630
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5438717
Pold_max = 1.5425436
den_err = 0.00029157318
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5439819
Pold_max = 1.5427851
den_err = 0.00025433743
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5440826
Pold_max = 1.5430024
den_err = 0.00022211659
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5441745
Pold_max = 1.5431983
den_err = 0.00019420079
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5442584
Pold_max = 1.5433752
den_err = 0.00016998458
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5443349
Pold_max = 1.5435351
den_err = 0.00014895128
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5444047
Pold_max = 1.5436797
den_err = 0.00013103922
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5444684
Pold_max = 1.5438108
den_err = 0.00011878953
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5445264
Pold_max = 1.5439296
den_err = 0.00010775991
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5445793
Pold_max = 1.5440373
den_err = 9.7812892e-05
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5446275
Pold_max = 1.5441351
den_err = 8.8829813e-05
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5446714
Pold_max = 1.5442240
den_err = 8.0707597e-05
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5447115
Pold_max = 1.5443047
den_err = 7.3693741e-05
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5447480
Pold_max = 1.5443780
den_err = 6.8433793e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5447813
Pold_max = 1.5444447
den_err = 6.3539267e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5448116
Pold_max = 1.5445054
den_err = 5.8985061e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5448393
Pold_max = 1.5445606
den_err = 5.4747964e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5448645
Pold_max = 1.5446108
den_err = 5.0806452e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5448874
Pold_max = 1.5446565
den_err = 4.7140519e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5449084
Pold_max = 1.5446981
den_err = 4.3731535e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5449274
Pold_max = 1.5447359
den_err = 4.0562131e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5449448
Pold_max = 1.5447704
den_err = 3.7616090e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5449607
Pold_max = 1.5448018
den_err = 3.4878267e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5449751
Pold_max = 1.5448304
den_err = 3.2334508e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5449883
Pold_max = 1.5448565
den_err = 2.9971580e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5450003
Pold_max = 1.5448802
den_err = 2.7777112e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5450113
Pold_max = 1.5449018
den_err = 2.5739539e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5450213
Pold_max = 1.5449215
den_err = 2.3848048e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5450304
Pold_max = 1.5449395
den_err = 2.2092533e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5450388
Pold_max = 1.5449559
den_err = 2.0463551e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5450463
Pold_max = 1.5449708
den_err = 1.8952283e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5450533
Pold_max = 1.5449844
den_err = 1.7550489e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5450596
Pold_max = 1.5449968
den_err = 1.6250482e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5450654
Pold_max = 1.5450081
den_err = 1.5045086e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5450706
Pold_max = 1.5450184
den_err = 1.3927607e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5450754
Pold_max = 1.5450278
den_err = 1.2891804e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5450798
Pold_max = 1.5450363
den_err = 1.1931860e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5450838
Pold_max = 1.5450442
den_err = 1.1042355e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5450875
Pold_max = 1.5450513
den_err = 1.0218240e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5450908
Pold_max = 1.5450578
den_err = 9.4548155e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7260000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1350000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.35961
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7920000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -508.68047
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.8090000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.462
actual force: n=  0 MOL[i].f[n]=  -0.0440581953084
all forces: n= 

s=  0 force(s,n)=  (-0.0350277617245-0j)
s=  1 force(s,n)=  (-0.0440581953084-0j)
actual force: n=  1 MOL[i].f[n]=  -0.00416656207666
all forces: n= 

s=  0 force(s,n)=  (-0.0146434687056-0j)
s=  1 force(s,n)=  (-0.00416656207666-0j)
actual force: n=  2 MOL[i].f[n]=  0.0269489713508
all forces: n= 

s=  0 force(s,n)=  (-0.00610930281372-0j)
s=  1 force(s,n)=  (0.0269489713508-0j)
actual force: n=  3 MOL[i].f[n]=  0.0409682252934
all forces: n= 

s=  0 force(s,n)=  (0.00184371651132-0j)
s=  1 force(s,n)=  (0.0409682252934-0j)
actual force: n=  4 MOL[i].f[n]=  -0.00383522490745
all forces: n= 

s=  0 force(s,n)=  (-0.0159435823408-0j)
s=  1 force(s,n)=  (-0.00383522490745-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0350736081996
all forces: n= 

s=  0 force(s,n)=  (-0.0376384780864-0j)
s=  1 force(s,n)=  (-0.0350736081996-0j)
actual force: n=  6 MOL[i].f[n]=  -0.115000418901
all forces: n= 

s=  0 force(s,n)=  (-0.0489025683155-0j)
s=  1 force(s,n)=  (-0.115000418901-0j)
actual force: n=  7 MOL[i].f[n]=  0.00713665197331
all forces: n= 

s=  0 force(s,n)=  (0.00922812760909-0j)
s=  1 force(s,n)=  (0.00713665197331-0j)
actual force: n=  8 MOL[i].f[n]=  0.0861618992189
all forces: n= 

s=  0 force(s,n)=  (0.0647703786853-0j)
s=  1 force(s,n)=  (0.0861618992189-0j)
actual force: n=  9 MOL[i].f[n]=  0.038975306424
all forces: n= 

s=  0 force(s,n)=  (0.0317443796366-0j)
s=  1 force(s,n)=  (0.038975306424-0j)
actual force: n=  10 MOL[i].f[n]=  -0.00333940912955
all forces: n= 

s=  0 force(s,n)=  (0.0116760358119-0j)
s=  1 force(s,n)=  (-0.00333940912955-0j)
actual force: n=  11 MOL[i].f[n]=  -0.034806409021
all forces: n= 

s=  0 force(s,n)=  (0.00313917748858-0j)
s=  1 force(s,n)=  (-0.034806409021-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0260249811387
all forces: n= 

s=  0 force(s,n)=  (0.014348590305-0j)
s=  1 force(s,n)=  (-0.0260249811387-0j)
actual force: n=  13 MOL[i].f[n]=  0.00546512280252
all forces: n= 

s=  0 force(s,n)=  (0.0182672145358-0j)
s=  1 force(s,n)=  (0.00546512280252-0j)
actual force: n=  14 MOL[i].f[n]=  0.0397869452981
all forces: n= 

s=  0 force(s,n)=  (0.0324570539192-0j)
s=  1 force(s,n)=  (0.0397869452981-0j)
actual force: n=  15 MOL[i].f[n]=  -0.00098384345728
all forces: n= 

s=  0 force(s,n)=  (-0.0283698649807-0j)
s=  1 force(s,n)=  (-0.00098384345728-0j)
actual force: n=  16 MOL[i].f[n]=  0.00269096433803
all forces: n= 

s=  0 force(s,n)=  (0.00230388104537-0j)
s=  1 force(s,n)=  (0.00269096433803-0j)
actual force: n=  17 MOL[i].f[n]=  0.00549100203444
all forces: n= 

s=  0 force(s,n)=  (0.0279968506854-0j)
s=  1 force(s,n)=  (0.00549100203444-0j)
actual force: n=  18 MOL[i].f[n]=  0.0161015843361
all forces: n= 

s=  0 force(s,n)=  (0.0164803629633-0j)
s=  1 force(s,n)=  (0.0161015843361-0j)
actual force: n=  19 MOL[i].f[n]=  0.00709919217952
all forces: n= 

s=  0 force(s,n)=  (0.00654596295593-0j)
s=  1 force(s,n)=  (0.00709919217952-0j)
actual force: n=  20 MOL[i].f[n]=  0.00320338960246
all forces: n= 

s=  0 force(s,n)=  (0.00213636005713-0j)
s=  1 force(s,n)=  (0.00320338960246-0j)
actual force: n=  21 MOL[i].f[n]=  0.00294544320709
all forces: n= 

s=  0 force(s,n)=  (0.00417291834882-0j)
s=  1 force(s,n)=  (0.00294544320709-0j)
actual force: n=  22 MOL[i].f[n]=  0.00859906663763
all forces: n= 

s=  0 force(s,n)=  (0.00819011645658-0j)
s=  1 force(s,n)=  (0.00859906663763-0j)
actual force: n=  23 MOL[i].f[n]=  0.0157722675715
all forces: n= 

s=  0 force(s,n)=  (0.0153725176815-0j)
s=  1 force(s,n)=  (0.0157722675715-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0164281893271
all forces: n= 

s=  0 force(s,n)=  (-0.0166662977373-0j)
s=  1 force(s,n)=  (-0.0164281893271-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0061604535381
all forces: n= 

s=  0 force(s,n)=  (-0.00652448382277-0j)
s=  1 force(s,n)=  (-0.0061604535381-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00211840011965
all forces: n= 

s=  0 force(s,n)=  (-0.00263423231766-0j)
s=  1 force(s,n)=  (-0.00211840011965-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00467193636675
all forces: n= 

s=  0 force(s,n)=  (-0.00440198999669-0j)
s=  1 force(s,n)=  (-0.00467193636675-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00756395368255
all forces: n= 

s=  0 force(s,n)=  (-0.0078610517777-0j)
s=  1 force(s,n)=  (-0.00756395368255-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0157402653565
all forces: n= 

s=  0 force(s,n)=  (-0.0151097724387-0j)
s=  1 force(s,n)=  (-0.0157402653565-0j)
actual force: n=  30 MOL[i].f[n]=  0.0128442468966
all forces: n= 

s=  0 force(s,n)=  (0.0123991671833-0j)
s=  1 force(s,n)=  (0.0128442468966-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00177060952167
all forces: n= 

s=  0 force(s,n)=  (-0.00141494016575-0j)
s=  1 force(s,n)=  (-0.00177060952167-0j)
actual force: n=  32 MOL[i].f[n]=  -0.013818757039
all forces: n= 

s=  0 force(s,n)=  (-0.0133858658672-0j)
s=  1 force(s,n)=  (-0.013818757039-0j)
actual force: n=  33 MOL[i].f[n]=  0.20986996125
all forces: n= 

s=  0 force(s,n)=  (0.0832546041753-0j)
s=  1 force(s,n)=  (0.20986996125-0j)
actual force: n=  34 MOL[i].f[n]=  -0.158113844142
all forces: n= 

s=  0 force(s,n)=  (-0.129431730838-0j)
s=  1 force(s,n)=  (-0.158113844142-0j)
actual force: n=  35 MOL[i].f[n]=  0.0659881457443
all forces: n= 

s=  0 force(s,n)=  (-0.0152000952847-0j)
s=  1 force(s,n)=  (0.0659881457443-0j)
actual force: n=  36 MOL[i].f[n]=  -0.025001013009
all forces: n= 

s=  0 force(s,n)=  (-0.00730336755401-0j)
s=  1 force(s,n)=  (-0.025001013009-0j)
actual force: n=  37 MOL[i].f[n]=  0.0674119017758
all forces: n= 

s=  0 force(s,n)=  (0.0677525387773-0j)
s=  1 force(s,n)=  (0.0674119017758-0j)
actual force: n=  38 MOL[i].f[n]=  0.0184989686467
all forces: n= 

s=  0 force(s,n)=  (0.020086415529-0j)
s=  1 force(s,n)=  (0.0184989686467-0j)
actual force: n=  39 MOL[i].f[n]=  -0.212378556531
all forces: n= 

s=  0 force(s,n)=  (-0.0860114262915-0j)
s=  1 force(s,n)=  (-0.212378556531-0j)
actual force: n=  40 MOL[i].f[n]=  0.156042404873
all forces: n= 

s=  0 force(s,n)=  (0.127984974959-0j)
s=  1 force(s,n)=  (0.156042404873-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0671742341894
all forces: n= 

s=  0 force(s,n)=  (0.0142485798405-0j)
s=  1 force(s,n)=  (-0.0671742341894-0j)
actual force: n=  42 MOL[i].f[n]=  0.0265211008371
all forces: n= 

s=  0 force(s,n)=  (0.00888748593137-0j)
s=  1 force(s,n)=  (0.0265211008371-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0671205421684
all forces: n= 

s=  0 force(s,n)=  (-0.0673403309204-0j)
s=  1 force(s,n)=  (-0.0671205421684-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0180880048557
all forces: n= 

s=  0 force(s,n)=  (-0.0195583133836-0j)
s=  1 force(s,n)=  (-0.0180880048557-0j)
actual force: n=  45 MOL[i].f[n]=  0.114560368891
all forces: n= 

s=  0 force(s,n)=  (0.0496743703826-0j)
s=  1 force(s,n)=  (0.114560368891-0j)
actual force: n=  46 MOL[i].f[n]=  -0.00617562455705
all forces: n= 

s=  0 force(s,n)=  (-0.00939674257217-0j)
s=  1 force(s,n)=  (-0.00617562455705-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0812891588914
all forces: n= 

s=  0 force(s,n)=  (-0.0652661390286-0j)
s=  1 force(s,n)=  (-0.0812891588914-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0386748579746
all forces: n= 

s=  0 force(s,n)=  (-0.00139517301733-0j)
s=  1 force(s,n)=  (-0.0386748579746-0j)
actual force: n=  49 MOL[i].f[n]=  0.00673922487923
all forces: n= 

s=  0 force(s,n)=  (0.0117218336257-0j)
s=  1 force(s,n)=  (0.00673922487923-0j)
actual force: n=  50 MOL[i].f[n]=  0.0335497890168
all forces: n= 

s=  0 force(s,n)=  (0.0392257218372-0j)
s=  1 force(s,n)=  (0.0335497890168-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0396768691289
all forces: n= 

s=  0 force(s,n)=  (-0.0324651668742-0j)
s=  1 force(s,n)=  (-0.0396768691289-0j)
actual force: n=  52 MOL[i].f[n]=  0.0010346062116
all forces: n= 

s=  0 force(s,n)=  (-0.00743255108688-0j)
s=  1 force(s,n)=  (0.0010346062116-0j)
actual force: n=  53 MOL[i].f[n]=  0.0301043729611
all forces: n= 

s=  0 force(s,n)=  (-0.00341286111452-0j)
s=  1 force(s,n)=  (0.0301043729611-0j)
actual force: n=  54 MOL[i].f[n]=  0.045034777932
all forces: n= 

s=  0 force(s,n)=  (0.0361507756828-0j)
s=  1 force(s,n)=  (0.045034777932-0j)
actual force: n=  55 MOL[i].f[n]=  0.00397112684659
all forces: n= 

s=  0 force(s,n)=  (0.0101360135757-0j)
s=  1 force(s,n)=  (0.00397112684659-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0195595252831
all forces: n= 

s=  0 force(s,n)=  (0.00718916673989-0j)
s=  1 force(s,n)=  (-0.0195595252831-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00293009162666
all forces: n= 

s=  0 force(s,n)=  (-0.0045943010277-0j)
s=  1 force(s,n)=  (-0.00293009162666-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00648496239873
all forces: n= 

s=  0 force(s,n)=  (-0.0056644267031-0j)
s=  1 force(s,n)=  (-0.00648496239873-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0169263764203
all forces: n= 

s=  0 force(s,n)=  (-0.0163340070961-0j)
s=  1 force(s,n)=  (-0.0169263764203-0j)
actual force: n=  60 MOL[i].f[n]=  0.0233822529485
all forces: n= 

s=  0 force(s,n)=  (-0.0155871281238-0j)
s=  1 force(s,n)=  (0.0233822529485-0j)
actual force: n=  61 MOL[i].f[n]=  -0.00441569895396
all forces: n= 

s=  0 force(s,n)=  (-0.0128544485086-0j)
s=  1 force(s,n)=  (-0.00441569895396-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0391036507666
all forces: n= 

s=  0 force(s,n)=  (-0.0350268048375-0j)
s=  1 force(s,n)=  (-0.0391036507666-0j)
actual force: n=  63 MOL[i].f[n]=  0.0166674132942
all forces: n= 

s=  0 force(s,n)=  (0.0171190703067-0j)
s=  1 force(s,n)=  (0.0166674132942-0j)
actual force: n=  64 MOL[i].f[n]=  0.00452826995424
all forces: n= 

s=  0 force(s,n)=  (0.00419633748753-0j)
s=  1 force(s,n)=  (0.00452826995424-0j)
actual force: n=  65 MOL[i].f[n]=  0.00291089322106
all forces: n= 

s=  0 force(s,n)=  (0.0036225498184-0j)
s=  1 force(s,n)=  (0.00291089322106-0j)
actual force: n=  66 MOL[i].f[n]=  0.00224197155055
all forces: n= 

s=  0 force(s,n)=  (0.0291699529718-0j)
s=  1 force(s,n)=  (0.00224197155055-0j)
actual force: n=  67 MOL[i].f[n]=  -0.00319599452141
all forces: n= 

s=  0 force(s,n)=  (-0.00169959762024-0j)
s=  1 force(s,n)=  (-0.00319599452141-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0108265007824
all forces: n= 

s=  0 force(s,n)=  (-0.0267162745576-0j)
s=  1 force(s,n)=  (-0.0108265007824-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0165224560211
all forces: n= 

s=  0 force(s,n)=  (-0.0169438134183-0j)
s=  1 force(s,n)=  (-0.0165224560211-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00508669440783
all forces: n= 

s=  0 force(s,n)=  (-0.00448357169033-0j)
s=  1 force(s,n)=  (-0.00508669440783-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00403450534358
all forces: n= 

s=  0 force(s,n)=  (-0.00308868367255-0j)
s=  1 force(s,n)=  (-0.00403450534358-0j)
actual force: n=  72 MOL[i].f[n]=  0.00501267034438
all forces: n= 

s=  0 force(s,n)=  (0.00482825272453-0j)
s=  1 force(s,n)=  (0.00501267034438-0j)
actual force: n=  73 MOL[i].f[n]=  0.00508315987271
all forces: n= 

s=  0 force(s,n)=  (0.00554258161883-0j)
s=  1 force(s,n)=  (0.00508315987271-0j)
actual force: n=  74 MOL[i].f[n]=  0.0166394910279
all forces: n= 

s=  0 force(s,n)=  (0.0160508453777-0j)
s=  1 force(s,n)=  (0.0166394910279-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0127739144127
all forces: n= 

s=  0 force(s,n)=  (-0.0124047880619-0j)
s=  1 force(s,n)=  (-0.0127739144127-0j)
actual force: n=  76 MOL[i].f[n]=  0.00162788166145
all forces: n= 

s=  0 force(s,n)=  (0.00114530829447-0j)
s=  1 force(s,n)=  (0.00162788166145-0j)
actual force: n=  77 MOL[i].f[n]=  0.0135032605743
all forces: n= 

s=  0 force(s,n)=  (0.013185212839-0j)
s=  1 force(s,n)=  (0.0135032605743-0j)
half  5.03149067239 1.35035677671 0.0409682252934 -113.375634845
end  5.03149067239 1.76003902964 0.0409682252934 0.0243693831516
Hopping probability matrix = 

     0.68659352     0.31340648
   0.0060493346     0.99395067
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.03149067239 1.76003902964 0.0409682252934
n= 0 D(0,1,n)=  3.52402908302
n= 1 D(0,1,n)=  -1.38294868533
n= 2 D(0,1,n)=  9.51616522064
n= 3 D(0,1,n)=  -3.23971458778
n= 4 D(0,1,n)=  -3.53014058756
n= 5 D(0,1,n)=  -4.38142937541
n= 6 D(0,1,n)=  6.66811961467
n= 7 D(0,1,n)=  -1.18798443678
n= 8 D(0,1,n)=  3.7108571822
n= 9 D(0,1,n)=  -10.3439724186
n= 10 D(0,1,n)=  12.0851451171
n= 11 D(0,1,n)=  -1.37868230436
n= 12 D(0,1,n)=  19.2025897475
n= 13 D(0,1,n)=  -10.3458346832
n= 14 D(0,1,n)=  -5.53326862812
n= 15 D(0,1,n)=  -10.5036008735
n= 16 D(0,1,n)=  -2.50650384017
n= 17 D(0,1,n)=  -5.08144898656
n= 18 D(0,1,n)=  -2.45963025484
n= 19 D(0,1,n)=  -0.572365295987
n= 20 D(0,1,n)=  -1.38168436598
n= 21 D(0,1,n)=  1.64868092643
n= 22 D(0,1,n)=  1.75793524267
n= 23 D(0,1,n)=  3.38803271577
n= 24 D(0,1,n)=  -2.48896412152
n= 25 D(0,1,n)=  -0.73660876079
n= 26 D(0,1,n)=  -1.2519908674
n= 27 D(0,1,n)=  -0.545598537612
n= 28 D(0,1,n)=  3.73912453888
n= 29 D(0,1,n)=  2.51481756578
n= 30 D(0,1,n)=  0.063529596185
n= 31 D(0,1,n)=  -0.349930565582
n= 32 D(0,1,n)=  -0.220061885298
n= 33 D(0,1,n)=  3.54107482514
n= 34 D(0,1,n)=  10.0140913963
n= 35 D(0,1,n)=  -6.57552659848
n= 36 D(0,1,n)=  -0.0493424934645
n= 37 D(0,1,n)=  -5.84080548991
n= 38 D(0,1,n)=  2.2084490163
n= 39 D(0,1,n)=  -5.47669369853
n= 40 D(0,1,n)=  0.664855286833
n= 41 D(0,1,n)=  -1.11134361488
n= 42 D(0,1,n)=  -0.162464558861
n= 43 D(0,1,n)=  -0.270922510872
n= 44 D(0,1,n)=  -0.0142878286577
n= 45 D(0,1,n)=  3.08760276231
n= 46 D(0,1,n)=  0.2849348064
n= 47 D(0,1,n)=  7.21856614194
n= 48 D(0,1,n)=  1.33442955153
n= 49 D(0,1,n)=  4.79324681129
n= 50 D(0,1,n)=  0.756075327694
n= 51 D(0,1,n)=  7.09308106494
n= 52 D(0,1,n)=  -2.87858842213
n= 53 D(0,1,n)=  -12.8396868931
n= 54 D(0,1,n)=  -17.3050242285
n= 55 D(0,1,n)=  -1.51461985852
n= 56 D(0,1,n)=  -1.77459030742
n= 57 D(0,1,n)=  -0.975998403492
n= 58 D(0,1,n)=  -4.62131407732
n= 59 D(0,1,n)=  0.0136345474708
n= 60 D(0,1,n)=  -4.43811387179
n= 61 D(0,1,n)=  2.69204025361
n= 62 D(0,1,n)=  8.68832883065
n= 63 D(0,1,n)=  0.278823022259
n= 64 D(0,1,n)=  0.0934781664532
n= 65 D(0,1,n)=  0.0237904204245
n= 66 D(0,1,n)=  2.81183546822
n= 67 D(0,1,n)=  -3.97325708561
n= 68 D(0,1,n)=  1.05458383604
n= 69 D(0,1,n)=  8.93382844958
n= 70 D(0,1,n)=  4.11114245001
n= 71 D(0,1,n)=  3.0604245499
n= 72 D(0,1,n)=  0.103185388682
n= 73 D(0,1,n)=  -0.00286499191912
n= 74 D(0,1,n)=  -0.0900912676109
n= 75 D(0,1,n)=  -0.301691451865
n= 76 D(0,1,n)=  -0.521304777906
n= 77 D(0,1,n)=  -0.519632431578
v=  [-0.00011474509432712407, -1.3067416813900645e-05, 6.45050851085915e-05, 9.9099618776159239e-05, -1.2280536979614392e-05, -9.2512349274176094e-05, -0.00027289164498605945, 1.6361025858239332e-05, 0.00020397639982527272, 0.00010236430496917269, -5.9025916609402522e-06, -8.562654907807051e-05, -6.0865345262532222e-05, 1.7638391156924555e-05, 0.00010458391055492292, -9.0835945999036979e-06, 6.8458398822944678e-06, 1.960686222670705e-05, 0.00057068825397638807, 0.00024621203930295054, 0.0001063316243517562, 0.00011216449550824565, 0.00029553151202030888, 0.00054733812711679666, -0.00057351480519912993, -0.00021666329645447698, -7.4115441544395764e-05, -0.00016069825352026056, -0.00026861494419287485, -0.00055124698646052419, 0.00044147237980671612, -5.8980864002438877e-05, -0.00047527709737170605, 0.00043325516428651816, -0.00038674406119200915, 0.00011835765357800398, -0.00085677086279111446, 0.0028557206975273973, 0.00072491040519404243, -0.00043924668001738259, 0.00038236417958773992, -0.00012065385648608893, 0.00091488872102194428, -0.0028439730927961129, -0.00071805802434551957, 0.00027202918454927302, -1.3830582430216225e-05, -0.00019113010802790395, -9.3285576864978961e-05, 1.8036740462362972e-05, 8.8857615827813338e-05, -0.00010436659168967163, 9.1339690233218493e-07, 7.2817079486478466e-05, 0.00011740040986005178, 1.1925279595231802e-05, -4.5145003406585773e-05, -0.0001150200134996004, -0.00022037071212984897, -0.00058662798454119189, 5.4227263940757692e-05, -1.3703155218098895e-05, -0.00010314644179769622, 0.00058394408044455377, 0.00015621103072212622, 0.00010323139816867929, 1.1789531174388647e-05, -8.3651591296909835e-06, -3.3191799215167036e-05, -0.00058647838652008198, -0.00017418419759508238, -0.00013699715117782493, 0.00017340204187362546, 0.00018217135376924709, 0.00058334000975528307, -0.00044074741221520193, 5.3333190596387515e-05, 0.00046624495956328277]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999742
Pold_max = 1.9998933
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998933
den_err = 1.9974357
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999898
Pold_max = 1.9999742
den_err = 1.9999094
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999998
den_err = 1.9999980
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999908
Pold_max = 1.9999898
den_err = 1.9999980
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999973
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999909
Pold_max = 1.9999908
den_err = 1.9999973
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999736
Pold_max = 1.9999997
den_err = 0.39999947
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999073
Pold_max = 1.6005789
den_err = 0.31999264
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9275374
Pold_max = 1.5273578
den_err = 0.25597994
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6504603
Pold_max = 1.4498769
den_err = 0.20302285
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6179071
Pold_max = 1.3956872
den_err = 0.12597122
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5951162
Pold_max = 1.3400135
den_err = 0.10217909
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5792310
Pold_max = 1.3550598
den_err = 0.082471978
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5681194
Pold_max = 1.3847464
den_err = 0.066395082
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5602951
Pold_max = 1.4236433
den_err = 0.053374135
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5547464
Pold_max = 1.4525386
den_err = 0.042868862
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5507860
Pold_max = 1.4740899
den_err = 0.034411764
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5479443
Pold_max = 1.4902212
den_err = 0.027612317
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5458970
Pold_max = 1.5023341
den_err = 0.022149908
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5444181
Pold_max = 1.5114562
den_err = 0.017763764
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5433481
Pold_max = 1.5183443
den_err = 0.014242913
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5425739
Pold_max = 1.5235591
den_err = 0.011417208
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5426440
Pold_max = 1.5275169
den_err = 0.0091496943
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5429842
Pold_max = 1.5305283
den_err = 0.0073400700
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5433490
Pold_max = 1.5328255
den_err = 0.0058909623
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5437216
Pold_max = 1.5345826
den_err = 0.0047258588
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5440907
Pold_max = 1.5359303
den_err = 0.0037892035
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5444488
Pold_max = 1.5369672
den_err = 0.0030362871
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5447912
Pold_max = 1.5377674
den_err = 0.0025028097
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5451150
Pold_max = 1.5390278
den_err = 0.0021007271
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5454189
Pold_max = 1.5401805
den_err = 0.0017633559
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5457023
Pold_max = 1.5411674
den_err = 0.0014802711
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5459654
Pold_max = 1.5420177
den_err = 0.0012427217
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5462086
Pold_max = 1.5427546
den_err = 0.0010433650
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5464329
Pold_max = 1.5433968
den_err = 0.00087604207
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5466392
Pold_max = 1.5439591
den_err = 0.00073558827
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5468286
Pold_max = 1.5444539
den_err = 0.00061767325
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5470022
Pold_max = 1.5448910
den_err = 0.00051866655
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5471611
Pold_max = 1.5452785
den_err = 0.00043828727
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5473064
Pold_max = 1.5456232
den_err = 0.00038128569
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5474391
Pold_max = 1.5459308
den_err = 0.00033212670
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5475604
Pold_max = 1.5462059
den_err = 0.00028968047
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5476710
Pold_max = 1.5464526
den_err = 0.00025298435
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5477719
Pold_max = 1.5466741
den_err = 0.00022121825
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5478639
Pold_max = 1.5468735
den_err = 0.00019368343
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5479478
Pold_max = 1.5470532
den_err = 0.00016978434
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5480242
Pold_max = 1.5472153
den_err = 0.00014901308
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5480939
Pold_max = 1.5473618
den_err = 0.00013437475
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5481573
Pold_max = 1.5474943
den_err = 0.00012289141
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5482151
Pold_max = 1.5476142
den_err = 0.00011257356
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5482677
Pold_max = 1.5477228
den_err = 0.00010327287
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5483156
Pold_max = 1.5478213
den_err = 9.4863961e-05
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5483593
Pold_max = 1.5479106
den_err = 8.7240450e-05
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5483990
Pold_max = 1.5479916
den_err = 8.0311644e-05
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5484352
Pold_max = 1.5480651
den_err = 7.3999895e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5484682
Pold_max = 1.5481319
den_err = 6.8354665e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5484982
Pold_max = 1.5481926
den_err = 6.3599331e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5485255
Pold_max = 1.5482477
den_err = 5.9163670e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5485504
Pold_max = 1.5482978
den_err = 5.5026944e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5485731
Pold_max = 1.5483433
den_err = 5.1169799e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5485937
Pold_max = 1.5483848
den_err = 4.7574142e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5486125
Pold_max = 1.5484224
den_err = 4.4223033e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5486296
Pold_max = 1.5484567
den_err = 4.1100595e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5486453
Pold_max = 1.5484878
den_err = 3.8191942e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5486595
Pold_max = 1.5485162
den_err = 3.5483106e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5486724
Pold_max = 1.5485420
den_err = 3.2960980e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5486842
Pold_max = 1.5485655
den_err = 3.0613265e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5486950
Pold_max = 1.5485869
den_err = 2.8428421e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5487048
Pold_max = 1.5486064
den_err = 2.6395622e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5487137
Pold_max = 1.5486241
den_err = 2.4504716e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5487218
Pold_max = 1.5486402
den_err = 2.2746186e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5487293
Pold_max = 1.5486549
den_err = 2.1111110e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5487360
Pold_max = 1.5486683
den_err = 1.9591133e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5487422
Pold_max = 1.5486805
den_err = 1.8178431e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5487478
Pold_max = 1.5486916
den_err = 1.6865681e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5487530
Pold_max = 1.5487017
den_err = 1.5646034e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5487576
Pold_max = 1.5487109
den_err = 1.4513082e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5487619
Pold_max = 1.5487193
den_err = 1.3460839e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5487658
Pold_max = 1.5487270
den_err = 1.2483710e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5487693
Pold_max = 1.5487340
den_err = 1.1576470e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5487726
Pold_max = 1.5487403
den_err = 1.0734244e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5487755
Pold_max = 1.5487461
den_err = 9.9524796e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7090000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1350000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.03338
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.8240000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -508.35029
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7930000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.477
actual force: n=  0 MOL[i].f[n]=  -0.0305809110781
all forces: n= 

s=  0 force(s,n)=  (-0.0214577805114-0j)
s=  1 force(s,n)=  (-0.0305809110781-0j)
actual force: n=  1 MOL[i].f[n]=  -0.00105172121064
all forces: n= 

s=  0 force(s,n)=  (-0.0109651992832-0j)
s=  1 force(s,n)=  (-0.00105172121064-0j)
actual force: n=  2 MOL[i].f[n]=  0.0234124560391
all forces: n= 

s=  0 force(s,n)=  (-0.00845701239892-0j)
s=  1 force(s,n)=  (0.0234124560391-0j)
actual force: n=  3 MOL[i].f[n]=  0.0341148106669
all forces: n= 

s=  0 force(s,n)=  (-0.00467504527303-0j)
s=  1 force(s,n)=  (0.0341148106669-0j)
actual force: n=  4 MOL[i].f[n]=  -0.000986536109556
all forces: n= 

s=  0 force(s,n)=  (-0.0129862426809-0j)
s=  1 force(s,n)=  (-0.000986536109556-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0232682653015
all forces: n= 

s=  0 force(s,n)=  (-0.0258150769389-0j)
s=  1 force(s,n)=  (-0.0232682653015-0j)
actual force: n=  6 MOL[i].f[n]=  -0.103313436903
all forces: n= 

s=  0 force(s,n)=  (-0.0367713477237-0j)
s=  1 force(s,n)=  (-0.103313436903-0j)
actual force: n=  7 MOL[i].f[n]=  0.00694495728451
all forces: n= 

s=  0 force(s,n)=  (0.00937499455642-0j)
s=  1 force(s,n)=  (0.00694495728451-0j)
actual force: n=  8 MOL[i].f[n]=  0.0782131387276
all forces: n= 

s=  0 force(s,n)=  (0.0566103806756-0j)
s=  1 force(s,n)=  (0.0782131387276-0j)
actual force: n=  9 MOL[i].f[n]=  0.02615460991
all forces: n= 

s=  0 force(s,n)=  (0.0187743691148-0j)
s=  1 force(s,n)=  (0.02615460991-0j)
actual force: n=  10 MOL[i].f[n]=  -0.00450907121816
all forces: n= 

s=  0 force(s,n)=  (0.0100427515319-0j)
s=  1 force(s,n)=  (-0.00450907121816-0j)
actual force: n=  11 MOL[i].f[n]=  -0.027952039518
all forces: n= 

s=  0 force(s,n)=  (0.00918433914755-0j)
s=  1 force(s,n)=  (-0.027952039518-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0234239359819
all forces: n= 

s=  0 force(s,n)=  (0.0163292776477-0j)
s=  1 force(s,n)=  (-0.0234239359819-0j)
actual force: n=  13 MOL[i].f[n]=  0.00104131734908
all forces: n= 

s=  0 force(s,n)=  (0.0135671382693-0j)
s=  1 force(s,n)=  (0.00104131734908-0j)
actual force: n=  14 MOL[i].f[n]=  0.0266986053547
all forces: n= 

s=  0 force(s,n)=  (0.0194749512208-0j)
s=  1 force(s,n)=  (0.0266986053547-0j)
actual force: n=  15 MOL[i].f[n]=  0.00459385738005
all forces: n= 

s=  0 force(s,n)=  (-0.0225955127121-0j)
s=  1 force(s,n)=  (0.00459385738005-0j)
actual force: n=  16 MOL[i].f[n]=  0.00186875056586
all forces: n= 

s=  0 force(s,n)=  (0.00116636102584-0j)
s=  1 force(s,n)=  (0.00186875056586-0j)
actual force: n=  17 MOL[i].f[n]=  -0.000829825524272
all forces: n= 

s=  0 force(s,n)=  (0.0207908611231-0j)
s=  1 force(s,n)=  (-0.000829825524272-0j)
actual force: n=  18 MOL[i].f[n]=  0.00585515890377
all forces: n= 

s=  0 force(s,n)=  (0.00622438470125-0j)
s=  1 force(s,n)=  (0.00585515890377-0j)
actual force: n=  19 MOL[i].f[n]=  0.00299717773387
all forces: n= 

s=  0 force(s,n)=  (0.00245528194713-0j)
s=  1 force(s,n)=  (0.00299717773387-0j)
actual force: n=  20 MOL[i].f[n]=  0.00173056124467
all forces: n= 

s=  0 force(s,n)=  (0.000677255652082-0j)
s=  1 force(s,n)=  (0.00173056124467-0j)
actual force: n=  21 MOL[i].f[n]=  0.000509499740157
all forces: n= 

s=  0 force(s,n)=  (0.00176310443614-0j)
s=  1 force(s,n)=  (0.000509499740157-0j)
actual force: n=  22 MOL[i].f[n]=  0.00380310860711
all forces: n= 

s=  0 force(s,n)=  (0.00343870936139-0j)
s=  1 force(s,n)=  (0.00380310860711-0j)
actual force: n=  23 MOL[i].f[n]=  0.00659677808956
all forces: n= 

s=  0 force(s,n)=  (0.00617599440639-0j)
s=  1 force(s,n)=  (0.00659677808956-0j)
actual force: n=  24 MOL[i].f[n]=  -0.00661296672461
all forces: n= 

s=  0 force(s,n)=  (-0.00683759515606-0j)
s=  1 force(s,n)=  (-0.00661296672461-0j)
actual force: n=  25 MOL[i].f[n]=  -0.00238438978806
all forces: n= 

s=  0 force(s,n)=  (-0.00276480857383-0j)
s=  1 force(s,n)=  (-0.00238438978806-0j)
actual force: n=  26 MOL[i].f[n]=  -0.000866352945172
all forces: n= 

s=  0 force(s,n)=  (-0.00141934524933-0j)
s=  1 force(s,n)=  (-0.000866352945172-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00208612568356
all forces: n= 

s=  0 force(s,n)=  (-0.00181778933662-0j)
s=  1 force(s,n)=  (-0.00208612568356-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0027350228198
all forces: n= 

s=  0 force(s,n)=  (-0.00300906377739-0j)
s=  1 force(s,n)=  (-0.0027350228198-0j)
actual force: n=  29 MOL[i].f[n]=  -0.00620630368335
all forces: n= 

s=  0 force(s,n)=  (-0.00559933644557-0j)
s=  1 force(s,n)=  (-0.00620630368335-0j)
actual force: n=  30 MOL[i].f[n]=  0.00569779178776
all forces: n= 

s=  0 force(s,n)=  (0.0052524583698-0j)
s=  1 force(s,n)=  (0.00569779178776-0j)
actual force: n=  31 MOL[i].f[n]=  -0.000927429845472
all forces: n= 

s=  0 force(s,n)=  (-0.000571375353184-0j)
s=  1 force(s,n)=  (-0.000927429845472-0j)
actual force: n=  32 MOL[i].f[n]=  -0.00610254948896
all forces: n= 

s=  0 force(s,n)=  (-0.00568289334157-0j)
s=  1 force(s,n)=  (-0.00610254948896-0j)
actual force: n=  33 MOL[i].f[n]=  0.185725460283
all forces: n= 

s=  0 force(s,n)=  (0.0586905553998-0j)
s=  1 force(s,n)=  (0.185725460283-0j)
actual force: n=  34 MOL[i].f[n]=  -0.088945189583
all forces: n= 

s=  0 force(s,n)=  (-0.0592133520111-0j)
s=  1 force(s,n)=  (-0.088945189583-0j)
actual force: n=  35 MOL[i].f[n]=  0.0733345269917
all forces: n= 

s=  0 force(s,n)=  (-0.00873876481344-0j)
s=  1 force(s,n)=  (0.0733345269917-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0131465665745
all forces: n= 

s=  0 force(s,n)=  (0.00434553874414-0j)
s=  1 force(s,n)=  (-0.0131465665745-0j)
actual force: n=  37 MOL[i].f[n]=  0.00331995208901
all forces: n= 

s=  0 force(s,n)=  (0.00363161447928-0j)
s=  1 force(s,n)=  (0.00331995208901-0j)
actual force: n=  38 MOL[i].f[n]=  0.00468083345925
all forces: n= 

s=  0 force(s,n)=  (0.00603524911306-0j)
s=  1 force(s,n)=  (0.00468083345925-0j)
actual force: n=  39 MOL[i].f[n]=  -0.187542635877
all forces: n= 

s=  0 force(s,n)=  (-0.0604276723991-0j)
s=  1 force(s,n)=  (-0.187542635877-0j)
actual force: n=  40 MOL[i].f[n]=  0.0872761300761
all forces: n= 

s=  0 force(s,n)=  (0.0580384148557-0j)
s=  1 force(s,n)=  (0.0872761300761-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0740894702335
all forces: n= 

s=  0 force(s,n)=  (0.00770648055681-0j)
s=  1 force(s,n)=  (-0.0740894702335-0j)
actual force: n=  42 MOL[i].f[n]=  0.013614661906
all forces: n= 

s=  0 force(s,n)=  (-0.00378482320414-0j)
s=  1 force(s,n)=  (0.013614661906-0j)
actual force: n=  43 MOL[i].f[n]=  -0.00339301449145
all forces: n= 

s=  0 force(s,n)=  (-0.00338180639196-0j)
s=  1 force(s,n)=  (-0.00339301449145-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00409016762201
all forces: n= 

s=  0 force(s,n)=  (-0.00524739737807-0j)
s=  1 force(s,n)=  (-0.00409016762201-0j)
actual force: n=  45 MOL[i].f[n]=  0.103732327473
all forces: n= 

s=  0 force(s,n)=  (0.0375498993957-0j)
s=  1 force(s,n)=  (0.103732327473-0j)
actual force: n=  46 MOL[i].f[n]=  -0.00615813444765
all forces: n= 

s=  0 force(s,n)=  (-0.00958364594824-0j)
s=  1 force(s,n)=  (-0.00615813444765-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0756304687004
all forces: n= 

s=  0 force(s,n)=  (-0.0578989099896-0j)
s=  1 force(s,n)=  (-0.0756304687004-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0334359803432
all forces: n= 

s=  0 force(s,n)=  (0.00463822386411-0j)
s=  1 force(s,n)=  (-0.0334359803432-0j)
actual force: n=  49 MOL[i].f[n]=  0.00431757834179
all forces: n= 

s=  0 force(s,n)=  (0.0094541250004-0j)
s=  1 force(s,n)=  (0.00431757834179-0j)
actual force: n=  50 MOL[i].f[n]=  0.0220006871788
all forces: n= 

s=  0 force(s,n)=  (0.0274585201725-0j)
s=  1 force(s,n)=  (0.0220006871788-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0266059209176
all forces: n= 

s=  0 force(s,n)=  (-0.0193233447376-0j)
s=  1 force(s,n)=  (-0.0266059209176-0j)
actual force: n=  52 MOL[i].f[n]=  0.00224596434358
all forces: n= 

s=  0 force(s,n)=  (-0.00628586394013-0j)
s=  1 force(s,n)=  (0.00224596434358-0j)
actual force: n=  53 MOL[i].f[n]=  0.0259089187682
all forces: n= 

s=  0 force(s,n)=  (-0.00833201714445-0j)
s=  1 force(s,n)=  (0.0259089187682-0j)
actual force: n=  54 MOL[i].f[n]=  0.0313032034993
all forces: n= 

s=  0 force(s,n)=  (0.0222902338449-0j)
s=  1 force(s,n)=  (0.0313032034993-0j)
actual force: n=  55 MOL[i].f[n]=  0.00127224366096
all forces: n= 

s=  0 force(s,n)=  (0.00749854422518-0j)
s=  1 force(s,n)=  (0.00127224366096-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0190266514965
all forces: n= 

s=  0 force(s,n)=  (0.00801945231885-0j)
s=  1 force(s,n)=  (-0.0190266514965-0j)
actual force: n=  57 MOL[i].f[n]=  -0.000243348774781
all forces: n= 

s=  0 force(s,n)=  (-0.00193317384183-0j)
s=  1 force(s,n)=  (-0.000243348774781-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00305488127454
all forces: n= 

s=  0 force(s,n)=  (-0.00228250761696-0j)
s=  1 force(s,n)=  (-0.00305488127454-0j)
actual force: n=  59 MOL[i].f[n]=  -0.00714377381717
all forces: n= 

s=  0 force(s,n)=  (-0.00652546870047-0j)
s=  1 force(s,n)=  (-0.00714377381717-0j)
actual force: n=  60 MOL[i].f[n]=  0.0224179876559
all forces: n= 

s=  0 force(s,n)=  (-0.0169868706518-0j)
s=  1 force(s,n)=  (0.0224179876559-0j)
actual force: n=  61 MOL[i].f[n]=  -0.00111318575028
all forces: n= 

s=  0 force(s,n)=  (-0.00948883721799-0j)
s=  1 force(s,n)=  (-0.00111318575028-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0260550172756
all forces: n= 

s=  0 force(s,n)=  (-0.0217985428307-0j)
s=  1 force(s,n)=  (-0.0260550172756-0j)
actual force: n=  63 MOL[i].f[n]=  0.00656379859895
all forces: n= 

s=  0 force(s,n)=  (0.00699849890183-0j)
s=  1 force(s,n)=  (0.00656379859895-0j)
actual force: n=  64 MOL[i].f[n]=  0.00199353044312
all forces: n= 

s=  0 force(s,n)=  (0.00166567747692-0j)
s=  1 force(s,n)=  (0.00199353044312-0j)
actual force: n=  65 MOL[i].f[n]=  0.00108220648729
all forces: n= 

s=  0 force(s,n)=  (0.00183379135716-0j)
s=  1 force(s,n)=  (0.00108220648729-0j)
actual force: n=  66 MOL[i].f[n]=  -0.00395318443362
all forces: n= 

s=  0 force(s,n)=  (0.0233029409345-0j)
s=  1 force(s,n)=  (-0.00395318443362-0j)
actual force: n=  67 MOL[i].f[n]=  -0.00214734394863
all forces: n= 

s=  0 force(s,n)=  (-0.000652041980619-0j)
s=  1 force(s,n)=  (-0.00214734394863-0j)
actual force: n=  68 MOL[i].f[n]=  -0.00281619646939
all forces: n= 

s=  0 force(s,n)=  (-0.0189199886465-0j)
s=  1 force(s,n)=  (-0.00281619646939-0j)
actual force: n=  69 MOL[i].f[n]=  -0.00595402260047
all forces: n= 

s=  0 force(s,n)=  (-0.00635931288221-0j)
s=  1 force(s,n)=  (-0.00595402260047-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00231805957895
all forces: n= 

s=  0 force(s,n)=  (-0.00172531239068-0j)
s=  1 force(s,n)=  (-0.00231805957895-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0019428981376
all forces: n= 

s=  0 force(s,n)=  (-0.000997798064541-0j)
s=  1 force(s,n)=  (-0.0019428981376-0j)
actual force: n=  72 MOL[i].f[n]=  0.00217070216297
all forces: n= 

s=  0 force(s,n)=  (0.00198000559874-0j)
s=  1 force(s,n)=  (0.00217070216297-0j)
actual force: n=  73 MOL[i].f[n]=  0.00172146174245
all forces: n= 

s=  0 force(s,n)=  (0.00213697946369-0j)
s=  1 force(s,n)=  (0.00172146174245-0j)
actual force: n=  74 MOL[i].f[n]=  0.00652126815992
all forces: n= 

s=  0 force(s,n)=  (0.00595175475053-0j)
s=  1 force(s,n)=  (0.00652126815992-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00555483407568
all forces: n= 

s=  0 force(s,n)=  (-0.00516922252388-0j)
s=  1 force(s,n)=  (-0.00555483407568-0j)
actual force: n=  76 MOL[i].f[n]=  0.000921807828714
all forces: n= 

s=  0 force(s,n)=  (0.000439464972938-0j)
s=  1 force(s,n)=  (0.000921807828714-0j)
actual force: n=  77 MOL[i].f[n]=  0.00583999971248
all forces: n= 

s=  0 force(s,n)=  (0.0055135214478-0j)
s=  1 force(s,n)=  (0.00583999971248-0j)
half  5.03347266477 2.16972128258 0.0341148106669 -113.389581538
end  5.03347266477 2.51086938925 0.0341148106669 0.0389497265525
Hopping probability matrix = 

     0.85916344     0.14083656
    0.028756990     0.97124301
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.03347266477 2.51086938925 0.0341148106669
n= 0 D(0,1,n)=  -1.82035710624
n= 1 D(0,1,n)=  4.22315937236
n= 2 D(0,1,n)=  -6.62572598654
n= 3 D(0,1,n)=  0.0457864741033
n= 4 D(0,1,n)=  1.16692542709
n= 5 D(0,1,n)=  2.37236367829
n= 6 D(0,1,n)=  2.84435312283
n= 7 D(0,1,n)=  3.10317540215
n= 8 D(0,1,n)=  3.59196162091
n= 9 D(0,1,n)=  -10.1518650444
n= 10 D(0,1,n)=  -3.92946910181
n= 11 D(0,1,n)=  -12.0253505267
n= 12 D(0,1,n)=  1.59844012463
n= 13 D(0,1,n)=  -10.1529859196
n= 14 D(0,1,n)=  8.51582464653
n= 15 D(0,1,n)=  0.757740509348
n= 16 D(0,1,n)=  14.5507626218
n= 17 D(0,1,n)=  6.34436944586
n= 18 D(0,1,n)=  1.7643122342
n= 19 D(0,1,n)=  0.438139683175
n= 20 D(0,1,n)=  1.15577039905
n= 21 D(0,1,n)=  -1.96971080924
n= 22 D(0,1,n)=  -2.96078322792
n= 23 D(0,1,n)=  -5.24450208132
n= 24 D(0,1,n)=  1.92203770433
n= 25 D(0,1,n)=  0.597126027004
n= 26 D(0,1,n)=  1.88968316655
n= 27 D(0,1,n)=  2.11048858772
n= 28 D(0,1,n)=  -3.50007800762
n= 29 D(0,1,n)=  -0.449874098513
n= 30 D(0,1,n)=  -0.0884750130777
n= 31 D(0,1,n)=  -0.517972830092
n= 32 D(0,1,n)=  -0.0735387131016
n= 33 D(0,1,n)=  3.44007823083
n= 34 D(0,1,n)=  13.1136191339
n= 35 D(0,1,n)=  -8.06696327982
n= 36 D(0,1,n)=  2.09676992104
n= 37 D(0,1,n)=  -10.4402294073
n= 38 D(0,1,n)=  -0.448721177484
n= 39 D(0,1,n)=  -10.9150854759
n= 40 D(0,1,n)=  -6.13858227728
n= 41 D(0,1,n)=  7.6282818016
n= 42 D(0,1,n)=  0.0675748861303
n= 43 D(0,1,n)=  -0.35011164923
n= 44 D(0,1,n)=  -0.0245104008991
n= 45 D(0,1,n)=  3.24733687492
n= 46 D(0,1,n)=  6.22076294225
n= 47 D(0,1,n)=  5.70015621271
n= 48 D(0,1,n)=  11.1531938218
n= 49 D(0,1,n)=  -3.51354154376
n= 50 D(0,1,n)=  -4.13622634963
n= 51 D(0,1,n)=  6.52057137416
n= 52 D(0,1,n)=  -3.87767121979
n= 53 D(0,1,n)=  -13.0140455001
n= 54 D(0,1,n)=  -21.9331030564
n= 55 D(0,1,n)=  -10.8581765924
n= 56 D(0,1,n)=  7.59281659594
n= 57 D(0,1,n)=  3.06141627877
n= 58 D(0,1,n)=  6.87225557445
n= 59 D(0,1,n)=  -4.21850767459
n= 60 D(0,1,n)=  -7.2311235374
n= 61 D(0,1,n)=  1.67263664249
n= 62 D(0,1,n)=  8.19868613822
n= 63 D(0,1,n)=  -1.65354907802
n= 64 D(0,1,n)=  0.123756233534
n= 65 D(0,1,n)=  -0.161193473571
n= 66 D(0,1,n)=  2.76649051867
n= 67 D(0,1,n)=  1.11204343793
n= 68 D(0,1,n)=  -0.968843721595
n= 69 D(0,1,n)=  12.747333793
n= 70 D(0,1,n)=  3.38113286163
n= 71 D(0,1,n)=  2.48843653335
n= 72 D(0,1,n)=  -0.129403831791
n= 73 D(0,1,n)=  -0.109453942065
n= 74 D(0,1,n)=  0.201856583316
n= 75 D(0,1,n)=  -0.251251504072
n= 76 D(0,1,n)=  -0.22643964099
n= 77 D(0,1,n)=  -0.222203838498
v=  [-0.00014268007983882542, -1.4028140865141268e-05, 8.5891845580689366e-05, 0.00013026274335678419, -1.3181715883567491e-05, -0.00011376739469848911, -0.000367266183261938, 2.2705090645157887e-05, 0.00027542237118971535, 0.00012625596231830827, -1.0021528432610371e-05, -0.00011116011859677654, -8.2262592408357998e-05, 1.858961151086597e-05, 0.00012897249570412194, -4.8872075456773309e-06, 8.5529021685992412e-06, 1.884883497439182e-05, 0.0006344220318707319, 0.00027883650998590146, 0.00012516889381154498, 0.00011771043265702323, 0.00033692859163114973, 0.00061914447712167623, -0.00064549736952848635, -0.00024261753128621081, -8.3545748576734251e-05, -0.00018340586456217832, -0.00029838584192566658, -0.00061880299766374719, 0.00050349320661224461, -6.907599698778783e-05, -0.0005417037375552926, 0.00057873593135055054, -0.00045641579272254543, 0.00017580138381726888, -0.00099987207795889082, 0.0028918585876408281, 0.00077586157576947255, -0.00058615086043011314, 0.00045072851870712208, -0.00017868894195330142, 0.0010630851837117299, -0.002880906271817237, -0.00076257975963163927, 0.00036678637009109635, -1.9455901968121204e-05, -0.00026021686747718461, -0.00012382860496744309, 2.1980752729219091e-05, 0.00010895475668865389, -0.00012867051165662321, 2.96503562681731e-06, 9.6484303414713188e-05, 0.00014599519351416365, 1.3087446024660651e-05, -6.2525428487265514e-05, -0.00011766888042492693, -0.0002536232895312788, -0.00066438841790839248, 7.4705599552540018e-05, -1.4720025766086679e-05, -0.00012694712347922007, 0.00065539144659194318, 0.00017791073666955829, 0.00011501128476615068, 8.1783846785764923e-06, -1.0326710305867729e-05, -3.5764332367294838e-05, -0.00065128830205486254, -0.00019941642387260805, -0.00015814572125224057, 0.00019703027328511164, 0.00020090957456734984, 0.0006543244293628354, -0.00050121213521213046, 6.3367127570953792e-05, 0.00052981372869412421]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999744
Pold_max = 1.9999129
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9999129
den_err = 1.9974766
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999899
Pold_max = 1.9999744
den_err = 1.9999106
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999998
den_err = 1.9999980
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999910
Pold_max = 1.9999899
den_err = 1.9999980
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999973
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999910
Pold_max = 1.9999910
den_err = 1.9999973
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999739
Pold_max = 1.9999997
den_err = 0.39999945
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999082
Pold_max = 1.6005809
den_err = 0.31999282
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9292602
Pold_max = 1.5270747
den_err = 0.25598015
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6522337
Pold_max = 1.4499706
den_err = 0.20292357
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6200141
Pold_max = 1.3958238
den_err = 0.12614646
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5976345
Pold_max = 1.3402434
den_err = 0.10245954
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5821514
Pold_max = 1.3551033
den_err = 0.082753937
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5713987
Pold_max = 1.3858564
den_err = 0.066648549
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5638818
Pold_max = 1.4251154
den_err = 0.053592615
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5585908
Pold_max = 1.4543720
den_err = 0.043053816
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5548446
Pold_max = 1.4762740
den_err = 0.034567113
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5521801
Pold_max = 1.4927373
den_err = 0.027742411
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5502793
Pold_max = 1.5051588
den_err = 0.022258796
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5489215
Pold_max = 1.5145631
den_err = 0.017854972
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5479519
Pold_max = 1.5217063
den_err = 0.014319417
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5474437
Pold_max = 1.5271493
den_err = 0.011481483
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5477746
Pold_max = 1.5313098
den_err = 0.0092037841
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5481478
Pold_max = 1.5345001
den_err = 0.0073844252
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5485395
Pold_max = 1.5369542
den_err = 0.0059288342
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5489340
Pold_max = 1.5388485
den_err = 0.0047583685
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5493208
Pold_max = 1.5403156
den_err = 0.0038172530
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5496932
Pold_max = 1.5414562
den_err = 0.0030606043
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5500470
Pold_max = 1.5426494
den_err = 0.0025059941
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5503799
Pold_max = 1.5440581
den_err = 0.0021038737
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5506910
Pold_max = 1.5452559
den_err = 0.0017664121
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5509800
Pold_max = 1.5462807
den_err = 0.0014832017
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5512473
Pold_max = 1.5471628
den_err = 0.0012455042
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5514938
Pold_max = 1.5479262
den_err = 0.0010459866
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5517205
Pold_max = 1.5485904
den_err = 0.00087849685
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5519285
Pold_max = 1.5491711
den_err = 0.00073787531
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5521190
Pold_max = 1.5496810
den_err = 0.00061979520
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5522932
Pold_max = 1.5501305
den_err = 0.00052062853
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5524524
Pold_max = 1.5505282
den_err = 0.00043733336
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5525978
Pold_max = 1.5508812
den_err = 0.00038075702
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5527303
Pold_max = 1.5511954
den_err = 0.00033215318
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5528511
Pold_max = 1.5514759
den_err = 0.00029016946
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5529612
Pold_max = 1.5517268
den_err = 0.00025385435
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5530615
Pold_max = 1.5519517
den_err = 0.00022239807
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5531528
Pold_max = 1.5521536
den_err = 0.00019511132
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5532359
Pold_max = 1.5523352
den_err = 0.00017518499
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5533115
Pold_max = 1.5524987
den_err = 0.00016023927
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5533803
Pold_max = 1.5526461
den_err = 0.00014684856
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5534429
Pold_max = 1.5527792
den_err = 0.00013480657
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5534998
Pold_max = 1.5528994
den_err = 0.00012394013
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5535516
Pold_max = 1.5530081
den_err = 0.00011410327
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5535987
Pold_max = 1.5531064
den_err = 0.00010517246
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5536415
Pold_max = 1.5531955
den_err = 9.7042671e-05
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5536805
Pold_max = 1.5532761
den_err = 8.9624212e-05
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5537159
Pold_max = 1.5533492
den_err = 8.2840117e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5537482
Pold_max = 1.5534155
den_err = 7.6624020e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5537775
Pold_max = 1.5534756
den_err = 7.0918418e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5538041
Pold_max = 1.5535301
den_err = 6.5993215e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5538284
Pold_max = 1.5535796
den_err = 6.1536551e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5538504
Pold_max = 1.5536245
den_err = 5.7369525e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5538705
Pold_max = 1.5536653
den_err = 5.3474288e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5538888
Pold_max = 1.5537023
den_err = 4.9834062e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5539054
Pold_max = 1.5537359
den_err = 4.6433053e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5539205
Pold_max = 1.5537665
den_err = 4.3256393e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5539342
Pold_max = 1.5537943
den_err = 4.0290073e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5539467
Pold_max = 1.5538195
den_err = 3.7520895e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5539581
Pold_max = 1.5538425
den_err = 3.4936427e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5539685
Pold_max = 1.5538633
den_err = 3.2524956e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5539779
Pold_max = 1.5538823
den_err = 3.0275457e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5539865
Pold_max = 1.5538995
den_err = 2.8177548e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5539943
Pold_max = 1.5539152
den_err = 2.6221465e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5540014
Pold_max = 1.5539294
den_err = 2.4398022e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5540079
Pold_max = 1.5539424
den_err = 2.2698587e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5540138
Pold_max = 1.5539542
den_err = 2.1115048e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5540191
Pold_max = 1.5539649
den_err = 1.9639790e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5540240
Pold_max = 1.5539747
den_err = 1.8265664e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5540285
Pold_max = 1.5539836
den_err = 1.6985966e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5540325
Pold_max = 1.5539917
den_err = 1.5794408e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5540362
Pold_max = 1.5539990
den_err = 1.4685098e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5540396
Pold_max = 1.5540057
den_err = 1.3652520e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5540427
Pold_max = 1.5540118
den_err = 1.2691504e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5540455
Pold_max = 1.5540174
den_err = 1.1797217e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5540480
Pold_max = 1.5540224
den_err = 1.0965134e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5540503
Pold_max = 1.5540270
den_err = 1.0191026e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5540524
Pold_max = 1.5540312
den_err = 9.4709385e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7560000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.0730000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -507.71956
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7300000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -508.03031
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7290000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.304
actual force: n=  0 MOL[i].f[n]=  -0.0150268611631
all forces: n= 

s=  0 force(s,n)=  (-0.00599742668559-0j)
s=  1 force(s,n)=  (-0.0150268611631-0j)
actual force: n=  1 MOL[i].f[n]=  0.0017194579336
all forces: n= 

s=  0 force(s,n)=  (-0.00709636085104-0j)
s=  1 force(s,n)=  (0.0017194579336-0j)
actual force: n=  2 MOL[i].f[n]=  0.0172491267943
all forces: n= 

s=  0 force(s,n)=  (-0.0119416895561-0j)
s=  1 force(s,n)=  (0.0172491267943-0j)
actual force: n=  3 MOL[i].f[n]=  0.0227034165077
all forces: n= 

s=  0 force(s,n)=  (-0.0138478300489-0j)
s=  1 force(s,n)=  (0.0227034165077-0j)
actual force: n=  4 MOL[i].f[n]=  0.00121655918784
all forces: n= 

s=  0 force(s,n)=  (-0.0101117682151-0j)
s=  1 force(s,n)=  (0.00121655918784-0j)
actual force: n=  5 MOL[i].f[n]=  -0.00959255094548
all forces: n= 

s=  0 force(s,n)=  (-0.012227083232-0j)
s=  1 force(s,n)=  (-0.00959255094548-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0858582322837
all forces: n= 

s=  0 force(s,n)=  (-0.0203762035754-0j)
s=  1 force(s,n)=  (-0.0858582322837-0j)
actual force: n=  7 MOL[i].f[n]=  0.00632421512519
all forces: n= 

s=  0 force(s,n)=  (0.0093087578841-0j)
s=  1 force(s,n)=  (0.00632421512519-0j)
actual force: n=  8 MOL[i].f[n]=  0.0662117356665
all forces: n= 

s=  0 force(s,n)=  (0.0450797490679-0j)
s=  1 force(s,n)=  (0.0662117356665-0j)
actual force: n=  9 MOL[i].f[n]=  0.0112689822569
all forces: n= 

s=  0 force(s,n)=  (0.00390640388006-0j)
s=  1 force(s,n)=  (0.0112689822569-0j)
actual force: n=  10 MOL[i].f[n]=  -0.00462963333695
all forces: n= 

s=  0 force(s,n)=  (0.00878566658737-0j)
s=  1 force(s,n)=  (-0.00462963333695-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0173981400955
all forces: n= 

s=  0 force(s,n)=  (0.017471669377-0j)
s=  1 force(s,n)=  (-0.0173981400955-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0175944845288
all forces: n= 

s=  0 force(s,n)=  (0.0196000361463-0j)
s=  1 force(s,n)=  (-0.0175944845288-0j)
actual force: n=  13 MOL[i].f[n]=  -0.00302441992373
all forces: n= 

s=  0 force(s,n)=  (0.00855330507071-0j)
s=  1 force(s,n)=  (-0.00302441992373-0j)
actual force: n=  14 MOL[i].f[n]=  0.011457838105
all forces: n= 

s=  0 force(s,n)=  (0.00461151048072-0j)
s=  1 force(s,n)=  (0.011457838105-0j)
actual force: n=  15 MOL[i].f[n]=  0.00898415290753
all forces: n= 

s=  0 force(s,n)=  (-0.0166519429913-0j)
s=  1 force(s,n)=  (0.00898415290753-0j)
actual force: n=  16 MOL[i].f[n]=  0.000784360341402
all forces: n= 

s=  0 force(s,n)=  (-0.000153374342414-0j)
s=  1 force(s,n)=  (0.000784360341402-0j)
actual force: n=  17 MOL[i].f[n]=  -0.00674827184038
all forces: n= 

s=  0 force(s,n)=  (0.0130592224833-0j)
s=  1 force(s,n)=  (-0.00674827184038-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0053145878643
all forces: n= 

s=  0 force(s,n)=  (-0.00493941002027-0j)
s=  1 force(s,n)=  (-0.0053145878643-0j)
actual force: n=  19 MOL[i].f[n]=  -0.00148603859897
all forces: n= 

s=  0 force(s,n)=  (-0.00199648025356-0j)
s=  1 force(s,n)=  (-0.00148603859897-0j)
actual force: n=  20 MOL[i].f[n]=  0.000137116742674
all forces: n= 

s=  0 force(s,n)=  (-0.000894774706418-0j)
s=  1 force(s,n)=  (0.000137116742674-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00207616127179
all forces: n= 

s=  0 force(s,n)=  (-0.000795779248424-0j)
s=  1 force(s,n)=  (-0.00207616127179-0j)
actual force: n=  22 MOL[i].f[n]=  -0.00149101476021
all forces: n= 

s=  0 force(s,n)=  (-0.00176715819691-0j)
s=  1 force(s,n)=  (-0.00149101476021-0j)
actual force: n=  23 MOL[i].f[n]=  -0.00347622816712
all forces: n= 

s=  0 force(s,n)=  (-0.0039088339249-0j)
s=  1 force(s,n)=  (-0.00347622816712-0j)
actual force: n=  24 MOL[i].f[n]=  0.00414809407841
all forces: n= 

s=  0 force(s,n)=  (0.00391866995583-0j)
s=  1 force(s,n)=  (0.00414809407841-0j)
actual force: n=  25 MOL[i].f[n]=  0.00170024387628
all forces: n= 

s=  0 force(s,n)=  (0.00130425924673-0j)
s=  1 force(s,n)=  (0.00170024387628-0j)
actual force: n=  26 MOL[i].f[n]=  0.000453443504029
all forces: n= 

s=  0 force(s,n)=  (-0.000153177463344-0j)
s=  1 force(s,n)=  (0.000453443504029-0j)
actual force: n=  27 MOL[i].f[n]=  0.000721891422239
all forces: n= 

s=  0 force(s,n)=  (0.000965854332942-0j)
s=  1 force(s,n)=  (0.000721891422239-0j)
actual force: n=  28 MOL[i].f[n]=  0.00248721378718
all forces: n= 

s=  0 force(s,n)=  (0.00225950592496-0j)
s=  1 force(s,n)=  (0.00248721378718-0j)
actual force: n=  29 MOL[i].f[n]=  0.00423904307049
all forces: n= 

s=  0 force(s,n)=  (0.0047773412514-0j)
s=  1 force(s,n)=  (0.00423904307049-0j)
actual force: n=  30 MOL[i].f[n]=  -0.00216053388327
all forces: n= 

s=  0 force(s,n)=  (-0.00257931087552-0j)
s=  1 force(s,n)=  (-0.00216053388327-0j)
actual force: n=  31 MOL[i].f[n]=  1.07381305021e-05
all forces: n= 

s=  0 force(s,n)=  (0.00035888461203-0j)
s=  1 force(s,n)=  (1.07381305021e-05-0j)
actual force: n=  32 MOL[i].f[n]=  0.00238433219103
all forces: n= 

s=  0 force(s,n)=  (0.00276520482832-0j)
s=  1 force(s,n)=  (0.00238433219103-0j)
actual force: n=  33 MOL[i].f[n]=  0.157402901008
all forces: n= 

s=  0 force(s,n)=  (0.0300450365728-0j)
s=  1 force(s,n)=  (0.157402901008-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0269163371706
all forces: n= 

s=  0 force(s,n)=  (0.00501576147455-0j)
s=  1 force(s,n)=  (-0.0269163371706-0j)
actual force: n=  35 MOL[i].f[n]=  0.0763405504924
all forces: n= 

s=  0 force(s,n)=  (-0.00765045091852-0j)
s=  1 force(s,n)=  (0.0763405504924-0j)
actual force: n=  36 MOL[i].f[n]=  -0.00212083282359
all forces: n= 

s=  0 force(s,n)=  (0.0153225667408-0j)
s=  1 force(s,n)=  (-0.00212083282359-0j)
actual force: n=  37 MOL[i].f[n]=  -0.050938207174
all forces: n= 

s=  0 force(s,n)=  (-0.0511791611318-0j)
s=  1 force(s,n)=  (-0.050938207174-0j)
actual force: n=  38 MOL[i].f[n]=  -0.00702507182585
all forces: n= 

s=  0 force(s,n)=  (-0.00595580605975-0j)
s=  1 force(s,n)=  (-0.00702507182585-0j)
actual force: n=  39 MOL[i].f[n]=  -0.159635755281
all forces: n= 

s=  0 force(s,n)=  (-0.0308844096082-0j)
s=  1 force(s,n)=  (-0.159635755281-0j)
actual force: n=  40 MOL[i].f[n]=  0.0260652931494
all forces: n= 

s=  0 force(s,n)=  (-0.00593544408071-0j)
s=  1 force(s,n)=  (0.0260652931494-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0751757414749
all forces: n= 

s=  0 force(s,n)=  (0.00664916439994-0j)
s=  1 force(s,n)=  (-0.0751757414749-0j)
actual force: n=  42 MOL[i].f[n]=  0.00183035247957
all forces: n= 

s=  0 force(s,n)=  (-0.0156428045551-0j)
s=  1 force(s,n)=  (0.00183035247957-0j)
actual force: n=  43 MOL[i].f[n]=  0.0499844707024
all forces: n= 

s=  0 force(s,n)=  (0.0513231729816-0j)
s=  1 force(s,n)=  (0.0499844707024-0j)
actual force: n=  44 MOL[i].f[n]=  0.00740486914856
all forces: n= 

s=  0 force(s,n)=  (0.00694255923206-0j)
s=  1 force(s,n)=  (0.00740486914856-0j)
actual force: n=  45 MOL[i].f[n]=  0.0902277617474
all forces: n= 

s=  0 force(s,n)=  (0.0211337327263-0j)
s=  1 force(s,n)=  (0.0902277617474-0j)
actual force: n=  46 MOL[i].f[n]=  -0.00550628819641
all forces: n= 

s=  0 force(s,n)=  (-0.00957020126084-0j)
s=  1 force(s,n)=  (-0.00550628819641-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0688557956589
all forces: n= 

s=  0 force(s,n)=  (-0.0473289394805-0j)
s=  1 force(s,n)=  (-0.0688557956589-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0271505471992
all forces: n= 

s=  0 force(s,n)=  (0.0132853194834-0j)
s=  1 force(s,n)=  (-0.0271505471992-0j)
actual force: n=  49 MOL[i].f[n]=  0.00156136978518
all forces: n= 

s=  0 force(s,n)=  (0.00718680443118-0j)
s=  1 force(s,n)=  (0.00156136978518-0j)
actual force: n=  50 MOL[i].f[n]=  0.00893099044108
all forces: n= 

s=  0 force(s,n)=  (0.0140551618459-0j)
s=  1 force(s,n)=  (0.00893099044108-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0116709451646
all forces: n= 

s=  0 force(s,n)=  (-0.00430424621457-0j)
s=  1 force(s,n)=  (-0.0116709451646-0j)
actual force: n=  52 MOL[i].f[n]=  0.0034466231049
all forces: n= 

s=  0 force(s,n)=  (-0.00540354390593-0j)
s=  1 force(s,n)=  (0.0034466231049-0j)
actual force: n=  53 MOL[i].f[n]=  0.0210473380531
all forces: n= 

s=  0 force(s,n)=  (-0.0153818735346-0j)
s=  1 force(s,n)=  (0.0210473380531-0j)
actual force: n=  54 MOL[i].f[n]=  0.0158202295882
all forces: n= 

s=  0 force(s,n)=  (0.00652634421728-0j)
s=  1 force(s,n)=  (0.0158202295882-0j)
actual force: n=  55 MOL[i].f[n]=  -0.00191552844635
all forces: n= 

s=  0 force(s,n)=  (0.00470133108729-0j)
s=  1 force(s,n)=  (-0.00191552844635-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0187154250523
all forces: n= 

s=  0 force(s,n)=  (0.00973333414441-0j)
s=  1 force(s,n)=  (-0.0187154250523-0j)
actual force: n=  57 MOL[i].f[n]=  0.00260396684226
all forces: n= 

s=  0 force(s,n)=  (0.000893857884363-0j)
s=  1 force(s,n)=  (0.00260396684226-0j)
actual force: n=  58 MOL[i].f[n]=  0.000753027753387
all forces: n= 

s=  0 force(s,n)=  (0.00143426886019-0j)
s=  1 force(s,n)=  (0.000753027753387-0j)
actual force: n=  59 MOL[i].f[n]=  0.00356442525835
all forces: n= 

s=  0 force(s,n)=  (0.00422891577077-0j)
s=  1 force(s,n)=  (0.00356442525835-0j)
actual force: n=  60 MOL[i].f[n]=  0.021630268413
all forces: n= 

s=  0 force(s,n)=  (-0.0196019781282-0j)
s=  1 force(s,n)=  (0.021630268413-0j)
actual force: n=  61 MOL[i].f[n]=  0.00250340252876
all forces: n= 

s=  0 force(s,n)=  (-0.00588819396849-0j)
s=  1 force(s,n)=  (0.00250340252876-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0113647681728
all forces: n= 

s=  0 force(s,n)=  (-0.00672584754316-0j)
s=  1 force(s,n)=  (-0.0113647681728-0j)
actual force: n=  63 MOL[i].f[n]=  -0.00446935207489
all forces: n= 

s=  0 force(s,n)=  (-0.00406097454745-0j)
s=  1 force(s,n)=  (-0.00446935207489-0j)
actual force: n=  64 MOL[i].f[n]=  -0.000730953093526
all forces: n= 

s=  0 force(s,n)=  (-0.00107579396096-0j)
s=  1 force(s,n)=  (-0.000730953093526-0j)
actual force: n=  65 MOL[i].f[n]=  -0.000858594736987
all forces: n= 

s=  0 force(s,n)=  (-5.22168575116e-05-0j)
s=  1 force(s,n)=  (-0.000858594736987-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0112235108877
all forces: n= 

s=  0 force(s,n)=  (0.0172767934452-0j)
s=  1 force(s,n)=  (-0.0112235108877-0j)
actual force: n=  67 MOL[i].f[n]=  -0.000892197685809
all forces: n= 

s=  0 force(s,n)=  (0.000565020285133-0j)
s=  1 force(s,n)=  (-0.000892197685809-0j)
actual force: n=  68 MOL[i].f[n]=  0.00654212133751
all forces: n= 

s=  0 force(s,n)=  (-0.0104659745797-0j)
s=  1 force(s,n)=  (0.00654212133751-0j)
actual force: n=  69 MOL[i].f[n]=  0.00552887086498
all forces: n= 

s=  0 force(s,n)=  (0.0051531932725-0j)
s=  1 force(s,n)=  (0.00552887086498-0j)
actual force: n=  70 MOL[i].f[n]=  0.000707687475178
all forces: n= 

s=  0 force(s,n)=  (0.00127873397234-0j)
s=  1 force(s,n)=  (0.000707687475178-0j)
actual force: n=  71 MOL[i].f[n]=  0.000310991262482
all forces: n= 

s=  0 force(s,n)=  (0.00126286104756-0j)
s=  1 force(s,n)=  (0.000310991262482-0j)
actual force: n=  72 MOL[i].f[n]=  -0.000892802901458
all forces: n= 

s=  0 force(s,n)=  (-0.00109136153532-0j)
s=  1 force(s,n)=  (-0.000892802901458-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00187350030546
all forces: n= 

s=  0 force(s,n)=  (-0.00155735081253-0j)
s=  1 force(s,n)=  (-0.00187350030546-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00452978764478
all forces: n= 

s=  0 force(s,n)=  (-0.0050613200199-0j)
s=  1 force(s,n)=  (-0.00452978764478-0j)
actual force: n=  75 MOL[i].f[n]=  0.0023237192118
all forces: n= 

s=  0 force(s,n)=  (0.00274586937649-0j)
s=  1 force(s,n)=  (0.0023237192118-0j)
actual force: n=  76 MOL[i].f[n]=  0.00013945581088
all forces: n= 

s=  0 force(s,n)=  (-0.000340641437841-0j)
s=  1 force(s,n)=  (0.00013945581088-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00253354645255
all forces: n= 

s=  0 force(s,n)=  (-0.00288870605268-0j)
s=  1 force(s,n)=  (-0.00253354645255-0j)
half  5.03607791964 2.85201749592 0.0227034165077 -113.395198494
end  5.03607791964 3.07905166099 0.0227034165077 0.0452753258534
Hopping probability matrix = 

     0.66488608     0.33511392
    0.018933988     0.98106601
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.03607791964 3.07905166099 0.0227034165077
n= 0 D(0,1,n)=  -2.18390941302
n= 1 D(0,1,n)=  6.52819383077
n= 2 D(0,1,n)=  11.4862017932
n= 3 D(0,1,n)=  6.99394777235
n= 4 D(0,1,n)=  3.18449714808
n= 5 D(0,1,n)=  -3.07119641255
n= 6 D(0,1,n)=  7.41797018568
n= 7 D(0,1,n)=  -0.0288875191395
n= 8 D(0,1,n)=  7.3761700678
n= 9 D(0,1,n)=  -0.955628278221
n= 10 D(0,1,n)=  -4.94364583806
n= 11 D(0,1,n)=  -15.5627087982
n= 12 D(0,1,n)=  11.463001158
n= 13 D(0,1,n)=  -14.2465445549
n= 14 D(0,1,n)=  5.8564932838
n= 15 D(0,1,n)=  -5.4072292698
n= 16 D(0,1,n)=  17.4269082308
n= 17 D(0,1,n)=  5.54833466491
n= 18 D(0,1,n)=  1.56929115583
n= 19 D(0,1,n)=  0.479617489523
n= 20 D(0,1,n)=  -0.255044306738
n= 21 D(0,1,n)=  -3.37066676433
n= 22 D(0,1,n)=  -8.55490164924
n= 23 D(0,1,n)=  -5.02062462253
n= 24 D(0,1,n)=  -2.69639861559
n= 25 D(0,1,n)=  -0.572252528915
n= 26 D(0,1,n)=  -2.45003845543
n= 27 D(0,1,n)=  -7.66437770944
n= 28 D(0,1,n)=  -4.00461464159
n= 29 D(0,1,n)=  -5.90249867526
n= 30 D(0,1,n)=  -0.429204866789
n= 31 D(0,1,n)=  -0.756524676968
n= 32 D(0,1,n)=  -0.120506893288
n= 33 D(0,1,n)=  -13.8619784324
n= 34 D(0,1,n)=  5.23993437899
n= 35 D(0,1,n)=  12.5363058086
n= 36 D(0,1,n)=  0.826422813909
n= 37 D(0,1,n)=  -4.13999274949
n= 38 D(0,1,n)=  0.0307062273138
n= 39 D(0,1,n)=  1.84855309453
n= 40 D(0,1,n)=  5.20173312956
n= 41 D(0,1,n)=  -14.1888683361
n= 42 D(0,1,n)=  -0.061082527914
n= 43 D(0,1,n)=  -0.447372074634
n= 44 D(0,1,n)=  -0.0536806971151
n= 45 D(0,1,n)=  -1.97238975783
n= 46 D(0,1,n)=  10.2235593595
n= 47 D(0,1,n)=  6.53935739567
n= 48 D(0,1,n)=  13.21230247
n= 49 D(0,1,n)=  -6.68130793574
n= 50 D(0,1,n)=  0.321651040938
n= 51 D(0,1,n)=  11.3751398373
n= 52 D(0,1,n)=  -5.18615627408
n= 53 D(0,1,n)=  -9.67010183379
n= 54 D(0,1,n)=  -26.7344462338
n= 55 D(0,1,n)=  -18.7304765145
n= 56 D(0,1,n)=  8.31795944756
n= 57 D(0,1,n)=  1.41942390493
n= 58 D(0,1,n)=  10.4137386634
n= 59 D(0,1,n)=  -5.87733161464
n= 60 D(0,1,n)=  -11.547535465
n= 61 D(0,1,n)=  4.59839307602
n= 62 D(0,1,n)=  3.83740645565
n= 63 D(0,1,n)=  -2.35528954973
n= 64 D(0,1,n)=  -0.870542088444
n= 65 D(0,1,n)=  -0.00028164185874
n= 66 D(0,1,n)=  6.15434930433
n= 67 D(0,1,n)=  1.30127659076
n= 68 D(0,1,n)=  -3.5496824787
n= 69 D(0,1,n)=  17.268198463
n= 70 D(0,1,n)=  5.12551374464
n= 71 D(0,1,n)=  4.13434129213
n= 72 D(0,1,n)=  -0.121353964267
n= 73 D(0,1,n)=  -0.146442943908
n= 74 D(0,1,n)=  0.294519423019
n= 75 D(0,1,n)=  -0.187109311798
n= 76 D(0,1,n)=  -0.413703652446
n= 77 D(0,1,n)=  -0.556882134396
v=  [-0.00015640678496563497, -1.2457454094540716e-05, 0.00010164854118272117, 0.00015100181190811528, -1.2070415988032655e-05, -0.00012252997770323575, -0.00044569577840325566, 2.8482121206613938e-05, 0.00033590532644985766, 0.00013654992822647509, -1.4250596031748177e-05, -0.00012705293455170282, -9.8334764657978155e-05, 1.5826870841201583e-05, 0.00013943897725015363, 3.319617315306591e-06, 9.2693979825105205e-06, 1.2684437988017724e-05, 0.00057657240419878276, 0.00026266088511122504, 0.00012666141829581411, 9.5111284872376547e-05, 0.00032069880092410483, 0.00058130551193650128, -0.0006003451010720732, -0.00022411026831383436, -7.8609987131417682e-05, -0.00017554803041541141, -0.00027131236130913323, -0.00057266074363107567, 0.00047997565757347153, -6.8959111752789627e-05, -0.00051575012967083563, 0.00070203133060191866, -0.00047749965151164188, 0.00023559976486223279, -0.0010229574784324442, 0.0023373929555851138, 0.00069939322114428689, -0.00071119527864737804, 0.00047114574548559531, -0.00023757491546356173, 0.0010830086871244681, -0.0023368221220495312, -0.00068197728693925085, 0.00044920743369947523, -2.4485774380929647e-05, -0.0003231151130271373, -0.00014863002899008411, 2.3407029474736736e-05, 0.00011711301881301686, -0.00013933166178548923, 6.1134495590927616e-06, 0.00011571058094692292, 0.00016044662313999145, 1.1337653179719932e-05, -7.9621555098657824e-05, -8.9324535361616719e-05, -0.00024542653443522994, -0.00062558942176324831, 9.4464371068192512e-05, -1.2433222956574011e-05, -0.00013732858770184523, 0.000606742264365793, 0.0001699542656532054, 0.00010566542632443677, -2.074044140076637e-06, -1.1141713147445913e-05, -2.9788249303170125e-05, -0.00059110619026143854, -0.00019171320059500064, -0.00015476056153653061, 0.00018731205679258525, 0.00018051640431941687, 0.00060501740210603121, -0.00047591830347030561, 6.4885112961747662e-05, 0.00050223591406161369]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999726
Pold_max = 1.9991400
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9991400
den_err = 1.9960710
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999902
Pold_max = 1.9999726
den_err = 1.9999105
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999978
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999912
Pold_max = 1.9999902
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999969
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999913
Pold_max = 1.9999912
den_err = 1.9999969
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999745
Pold_max = 1.9999997
den_err = 0.39999937
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999089
Pold_max = 1.6005778
den_err = 0.31999307
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9308573
Pold_max = 1.5247331
den_err = 0.25598054
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6612716
Pold_max = 1.4527114
den_err = 0.19019584
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6301122
Pold_max = 1.3982263
den_err = 0.12723673
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.6086042
Pold_max = 1.3423613
den_err = 0.10353982
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5938228
Pold_max = 1.3542896
den_err = 0.083719694
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5836320
Pold_max = 1.3892593
den_err = 0.067478015
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5765662
Pold_max = 1.4301720
den_err = 0.054291608
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5716400
Pold_max = 1.4608640
den_err = 0.043637021
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5681912
Pold_max = 1.4840044
den_err = 0.035051118
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5657712
Pold_max = 1.5015315
den_err = 0.028143031
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5640731
Pold_max = 1.5148635
den_err = 0.022590108
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5628844
Pold_max = 1.5250450
den_err = 0.018129079
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5620570
Pold_max = 1.5328506
den_err = 0.014546514
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5614864
Pold_max = 1.5388574
den_err = 0.011670051
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5610985
Pold_max = 1.5434973
den_err = 0.0093608205
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5608405
Pold_max = 1.5470951
den_err = 0.0075070988
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5606743
Pold_max = 1.5498958
den_err = 0.0060190900
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5605729
Pold_max = 1.5520847
den_err = 0.0048246642
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5605167
Pold_max = 1.5538027
den_err = 0.0038659054
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5604916
Pold_max = 1.5551567
den_err = 0.0030963214
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5604876
Pold_max = 1.5562287
den_err = 0.0025545382
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5604973
Pold_max = 1.5570813
den_err = 0.0021232995
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5605157
Pold_max = 1.5577626
den_err = 0.0017812304
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5605392
Pold_max = 1.5583095
den_err = 0.0014959769
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5605651
Pold_max = 1.5587508
den_err = 0.0012565348
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5605918
Pold_max = 1.5591084
den_err = 0.0010555260
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5606182
Pold_max = 1.5593998
den_err = 0.00088676045
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5606433
Pold_max = 1.5596382
den_err = 0.00074757162
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5606669
Pold_max = 1.5598342
den_err = 0.00063564682
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5606886
Pold_max = 1.5599960
den_err = 0.00054237627
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5607083
Pold_max = 1.5601302
den_err = 0.00046441625
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5607260
Pold_max = 1.5602419
den_err = 0.00039904910
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5607418
Pold_max = 1.5603352
den_err = 0.00034406313
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5607558
Pold_max = 1.5604133
den_err = 0.00029765583
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5607681
Pold_max = 1.5604790
den_err = 0.00025835590
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5607787
Pold_max = 1.5605344
den_err = 0.00022496032
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5607880
Pold_max = 1.5605811
den_err = 0.00019648369
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5607959
Pold_max = 1.5606206
den_err = 0.00017523273
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5608026
Pold_max = 1.5606541
den_err = 0.00016081384
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5608083
Pold_max = 1.5606825
den_err = 0.00014785946
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5608131
Pold_max = 1.5607065
den_err = 0.00013617566
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5608171
Pold_max = 1.5607269
den_err = 0.00012559998
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5608203
Pold_max = 1.5607441
den_err = 0.00011599579
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5608229
Pold_max = 1.5607587
den_err = 0.00010724764
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5608250
Pold_max = 1.5607710
den_err = 9.9257579e-05
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5608265
Pold_max = 1.5607814
den_err = 9.1942061e-05
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5608277
Pold_max = 1.5607901
den_err = 8.5229476e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5608285
Pold_max = 1.5607974
den_err = 7.9058127e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5608290
Pold_max = 1.5608035
den_err = 7.3374573e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5608293
Pold_max = 1.5608085
den_err = 6.8132280e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5608293
Pold_max = 1.5608126
den_err = 6.3290510e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5608292
Pold_max = 1.5608159
den_err = 5.8813419e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5608289
Pold_max = 1.5608186
den_err = 5.4669300e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5608285
Pold_max = 1.5608207
den_err = 5.0829977e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5608280
Pold_max = 1.5608224
den_err = 4.7270288e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5608274
Pold_max = 1.5608236
den_err = 4.3967669e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5608268
Pold_max = 1.5608245
den_err = 4.0901799e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5608261
Pold_max = 1.5608251
den_err = 3.8054306e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5608254
Pold_max = 1.5608254
den_err = 3.5408526e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5608246
Pold_max = 1.5608255
den_err = 3.3015436e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5608239
Pold_max = 1.5608255
den_err = 3.0781325e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5608231
Pold_max = 1.5608253
den_err = 2.8693794e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5608223
Pold_max = 1.5608250
den_err = 2.6743763e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5608216
Pold_max = 1.5608246
den_err = 2.4922656e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5608208
Pold_max = 1.5608242
den_err = 2.3222374e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5608201
Pold_max = 1.5608237
den_err = 2.1635279e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5608194
Pold_max = 1.5608231
den_err = 2.0154168e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5608187
Pold_max = 1.5608225
den_err = 1.8772262e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5608180
Pold_max = 1.5608219
den_err = 1.7483176e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5608174
Pold_max = 1.5608212
den_err = 1.6280906e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5608168
Pold_max = 1.5608206
den_err = 1.5159811e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5608162
Pold_max = 1.5608200
den_err = 1.4114589e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5608156
Pold_max = 1.5608193
den_err = 1.3140264e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5608151
Pold_max = 1.5608187
den_err = 1.2232168e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5608146
Pold_max = 1.5608181
den_err = 1.1385922e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5608141
Pold_max = 1.5608175
den_err = 1.0597422e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5608136
Pold_max = 1.5608169
den_err = 9.8628245e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7570000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1510000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -507.50077
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 2.8090000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -507.80192
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7600000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.477
actual force: n=  0 MOL[i].f[n]=  0.000512095614897
all forces: n= 

s=  0 force(s,n)=  (0.00901291398745-0j)
s=  1 force(s,n)=  (0.000512095614897-0j)
actual force: n=  1 MOL[i].f[n]=  0.00282233636724
all forces: n= 

s=  0 force(s,n)=  (-0.00380733152425-0j)
s=  1 force(s,n)=  (0.00282233636724-0j)
actual force: n=  2 MOL[i].f[n]=  0.00691848194848
all forces: n= 

s=  0 force(s,n)=  (-0.0165052633696-0j)
s=  1 force(s,n)=  (0.00691848194848-0j)
actual force: n=  3 MOL[i].f[n]=  0.00480090379675
all forces: n= 

s=  0 force(s,n)=  (-0.0253508814829-0j)
s=  1 force(s,n)=  (0.00480090379675-0j)
actual force: n=  4 MOL[i].f[n]=  0.00143122468939
all forces: n= 

s=  0 force(s,n)=  (-0.00805712206089-0j)
s=  1 force(s,n)=  (0.00143122468939-0j)
actual force: n=  5 MOL[i].f[n]=  0.00419282903697
all forces: n= 

s=  0 force(s,n)=  (0.00112865600994-0j)
s=  1 force(s,n)=  (0.00419282903697-0j)
actual force: n=  6 MOL[i].f[n]=  -0.061166405237
all forces: n= 

s=  0 force(s,n)=  (-0.000405965263576-0j)
s=  1 force(s,n)=  (-0.061166405237-0j)
actual force: n=  7 MOL[i].f[n]=  0.00497986209594
all forces: n= 

s=  0 force(s,n)=  (0.00891956877734-0j)
s=  1 force(s,n)=  (0.00497986209594-0j)
actual force: n=  8 MOL[i].f[n]=  0.0484164495604
all forces: n= 

s=  0 force(s,n)=  (0.0303138147361-0j)
s=  1 force(s,n)=  (0.0484164495604-0j)
actual force: n=  9 MOL[i].f[n]=  -0.00365141011582
all forces: n= 

s=  0 force(s,n)=  (-0.010653020467-0j)
s=  1 force(s,n)=  (-0.00365141011582-0j)
actual force: n=  10 MOL[i].f[n]=  -0.00236370808919
all forces: n= 

s=  0 force(s,n)=  (0.00846589460174-0j)
s=  1 force(s,n)=  (-0.00236370808919-0j)
actual force: n=  11 MOL[i].f[n]=  -0.00161810308344
all forces: n= 

s=  0 force(s,n)=  (0.0276067091831-0j)
s=  1 force(s,n)=  (-0.00161810308344-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0064129253607
all forces: n= 

s=  0 force(s,n)=  (0.0242293394592-0j)
s=  1 force(s,n)=  (-0.0064129253607-0j)
actual force: n=  13 MOL[i].f[n]=  -0.00523573367739
all forces: n= 

s=  0 force(s,n)=  (0.00418306318584-0j)
s=  1 force(s,n)=  (-0.00523573367739-0j)
actual force: n=  14 MOL[i].f[n]=  -0.00410189216491
all forces: n= 

s=  0 force(s,n)=  (-0.00991252808425-0j)
s=  1 force(s,n)=  (-0.00410189216491-0j)
actual force: n=  15 MOL[i].f[n]=  0.00950668062558
all forces: n= 

s=  0 force(s,n)=  (-0.0118045351707-0j)
s=  1 force(s,n)=  (0.00950668062558-0j)
actual force: n=  16 MOL[i].f[n]=  -0.000421490393388
all forces: n= 

s=  0 force(s,n)=  (-0.00146240569655-0j)
s=  1 force(s,n)=  (-0.000421490393388-0j)
actual force: n=  17 MOL[i].f[n]=  -0.00976366938439
all forces: n= 

s=  0 force(s,n)=  (0.00626642720421-0j)
s=  1 force(s,n)=  (-0.00976366938439-0j)
actual force: n=  18 MOL[i].f[n]=  -0.015427812689
all forces: n= 

s=  0 force(s,n)=  (-0.0150070092114-0j)
s=  1 force(s,n)=  (-0.015427812689-0j)
actual force: n=  19 MOL[i].f[n]=  -0.00557407508429
all forces: n= 

s=  0 force(s,n)=  (-0.00601212110427-0j)
s=  1 force(s,n)=  (-0.00557407508429-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00129468143462
all forces: n= 

s=  0 force(s,n)=  (-0.00229400131127-0j)
s=  1 force(s,n)=  (-0.00129468143462-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00431469286724
all forces: n= 

s=  0 force(s,n)=  (-0.00300973221732-0j)
s=  1 force(s,n)=  (-0.00431469286724-0j)
actual force: n=  22 MOL[i].f[n]=  -0.00637712986797
all forces: n= 

s=  0 force(s,n)=  (-0.00651184634925-0j)
s=  1 force(s,n)=  (-0.00637712986797-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0127027395807
all forces: n= 

s=  0 force(s,n)=  (-0.0131080091856-0j)
s=  1 force(s,n)=  (-0.0127027395807-0j)
actual force: n=  24 MOL[i].f[n]=  0.0139782088648
all forces: n= 

s=  0 force(s,n)=  (0.0136952366172-0j)
s=  1 force(s,n)=  (0.0139782088648-0j)
actual force: n=  25 MOL[i].f[n]=  0.00534654970227
all forces: n= 

s=  0 force(s,n)=  (0.00493554869978-0j)
s=  1 force(s,n)=  (0.00534654970227-0j)
actual force: n=  26 MOL[i].f[n]=  0.00158319364415
all forces: n= 

s=  0 force(s,n)=  (0.000906168666929-0j)
s=  1 force(s,n)=  (0.00158319364415-0j)
actual force: n=  27 MOL[i].f[n]=  0.00325648717258
all forces: n= 

s=  0 force(s,n)=  (0.00343660292743-0j)
s=  1 force(s,n)=  (0.00325648717258-0j)
actual force: n=  28 MOL[i].f[n]=  0.00716259252014
all forces: n= 

s=  0 force(s,n)=  (0.00699238324268-0j)
s=  1 force(s,n)=  (0.00716259252014-0j)
actual force: n=  29 MOL[i].f[n]=  0.0137668385257
all forces: n= 

s=  0 force(s,n)=  (0.0141685793844-0j)
s=  1 force(s,n)=  (0.0137668385257-0j)
actual force: n=  30 MOL[i].f[n]=  -0.00937669206675
all forces: n= 

s=  0 force(s,n)=  (-0.00970800620214-0j)
s=  1 force(s,n)=  (-0.00937669206675-0j)
actual force: n=  31 MOL[i].f[n]=  0.000895391149419
all forces: n= 

s=  0 force(s,n)=  (0.00121347309309-0j)
s=  1 force(s,n)=  (0.000895391149419-0j)
actual force: n=  32 MOL[i].f[n]=  0.0101637189613
all forces: n= 

s=  0 force(s,n)=  (0.0104546924238-0j)
s=  1 force(s,n)=  (0.0101637189613-0j)
actual force: n=  33 MOL[i].f[n]=  0.126349919665
all forces: n= 

s=  0 force(s,n)=  (-0.000690507982778-0j)
s=  1 force(s,n)=  (0.126349919665-0j)
actual force: n=  34 MOL[i].f[n]=  0.0210063074575
all forces: n= 

s=  0 force(s,n)=  (0.0563900273637-0j)
s=  1 force(s,n)=  (0.0210063074575-0j)
actual force: n=  35 MOL[i].f[n]=  0.0746442831379
all forces: n= 

s=  0 force(s,n)=  (-0.0137684953604-0j)
s=  1 force(s,n)=  (0.0746442831379-0j)
actual force: n=  36 MOL[i].f[n]=  0.0065078555548
all forces: n= 

s=  0 force(s,n)=  (0.0241080392216-0j)
s=  1 force(s,n)=  (0.0065078555548-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0879547028309
all forces: n= 

s=  0 force(s,n)=  (-0.0893948312986-0j)
s=  1 force(s,n)=  (-0.0879547028309-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0153641933536
all forces: n= 

s=  0 force(s,n)=  (-0.0143597304101-0j)
s=  1 force(s,n)=  (-0.0153641933536-0j)
actual force: n=  39 MOL[i].f[n]=  -0.131850209936
all forces: n= 

s=  0 force(s,n)=  (0.000608201723015-0j)
s=  1 force(s,n)=  (-0.131850209936-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0195981682854
all forces: n= 

s=  0 force(s,n)=  (-0.0571912084948-0j)
s=  1 force(s,n)=  (-0.0195981682854-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0680101647508
all forces: n= 

s=  0 force(s,n)=  (0.012816674332-0j)
s=  1 force(s,n)=  (-0.0680101647508-0j)
actual force: n=  42 MOL[i].f[n]=  -0.00655339704949
all forces: n= 

s=  0 force(s,n)=  (-0.0250642741301-0j)
s=  1 force(s,n)=  (-0.00655339704949-0j)
actual force: n=  43 MOL[i].f[n]=  0.0842435148436
all forces: n= 

s=  0 force(s,n)=  (0.0896093081905-0j)
s=  1 force(s,n)=  (0.0842435148436-0j)
actual force: n=  44 MOL[i].f[n]=  0.0143866569829
all forces: n= 

s=  0 force(s,n)=  (0.0154924112512-0j)
s=  1 force(s,n)=  (0.0143866569829-0j)
actual force: n=  45 MOL[i].f[n]=  0.0760309945298
all forces: n= 

s=  0 force(s,n)=  (0.00092992557601-0j)
s=  1 force(s,n)=  (0.0760309945298-0j)
actual force: n=  46 MOL[i].f[n]=  -0.00351761810214
all forces: n= 

s=  0 force(s,n)=  (-0.00924932342501-0j)
s=  1 force(s,n)=  (-0.00351761810214-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0625062804895
all forces: n= 

s=  0 force(s,n)=  (-0.0334219202772-0j)
s=  1 force(s,n)=  (-0.0625062804895-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0214038727043
all forces: n= 

s=  0 force(s,n)=  (0.0245020280158-0j)
s=  1 force(s,n)=  (-0.0214038727043-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00131705769557
all forces: n= 

s=  0 force(s,n)=  (0.00548255516063-0j)
s=  1 force(s,n)=  (-0.00131705769557-0j)
actual force: n=  50 MOL[i].f[n]=  -0.00359654683823
all forces: n= 

s=  0 force(s,n)=  (0.00101019906464-0j)
s=  1 force(s,n)=  (-0.00359654683823-0j)
actual force: n=  51 MOL[i].f[n]=  0.00287961871538
all forces: n= 

s=  0 force(s,n)=  (0.0103976442794-0j)
s=  1 force(s,n)=  (0.00287961871538-0j)
actual force: n=  52 MOL[i].f[n]=  0.0044599686861
all forces: n= 

s=  0 force(s,n)=  (-0.00521965992424-0j)
s=  1 force(s,n)=  (0.0044599686861-0j)
actual force: n=  53 MOL[i].f[n]=  0.0170039828264
all forces: n= 

s=  0 force(s,n)=  (-0.024575675389-0j)
s=  1 force(s,n)=  (0.0170039828264-0j)
actual force: n=  54 MOL[i].f[n]=  0.0011043036503
all forces: n= 

s=  0 force(s,n)=  (-0.00878868280972-0j)
s=  1 force(s,n)=  (0.0011043036503-0j)
actual force: n=  55 MOL[i].f[n]=  -0.00537157126413
all forces: n= 

s=  0 force(s,n)=  (0.00231523073512-0j)
s=  1 force(s,n)=  (-0.00537157126413-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0194735061214
all forces: n= 

s=  0 force(s,n)=  (0.0126462495507-0j)
s=  1 force(s,n)=  (-0.0194735061214-0j)
actual force: n=  57 MOL[i].f[n]=  0.00504045202995
all forces: n= 

s=  0 force(s,n)=  (0.00333551940198-0j)
s=  1 force(s,n)=  (0.00504045202995-0j)
actual force: n=  58 MOL[i].f[n]=  0.00431983019413
all forces: n= 

s=  0 force(s,n)=  (0.00483606505012-0j)
s=  1 force(s,n)=  (0.00431983019413-0j)
actual force: n=  59 MOL[i].f[n]=  0.0132730460548
all forces: n= 

s=  0 force(s,n)=  (0.0140319205978-0j)
s=  1 force(s,n)=  (0.0132730460548-0j)
actual force: n=  60 MOL[i].f[n]=  0.0221126296558
all forces: n= 

s=  0 force(s,n)=  (-0.0238109336604-0j)
s=  1 force(s,n)=  (0.0221126296558-0j)
actual force: n=  61 MOL[i].f[n]=  0.00583998371853
all forces: n= 

s=  0 force(s,n)=  (-0.00276026276137-0j)
s=  1 force(s,n)=  (0.00583998371853-0j)
actual force: n=  62 MOL[i].f[n]=  0.00255377196607
all forces: n= 

s=  0 force(s,n)=  (0.00795348814154-0j)
s=  1 force(s,n)=  (0.00255377196607-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0144471562905
all forces: n= 

s=  0 force(s,n)=  (-0.0140852607633-0j)
s=  1 force(s,n)=  (-0.0144471562905-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0031132562755
all forces: n= 

s=  0 force(s,n)=  (-0.00352572942553-0j)
s=  1 force(s,n)=  (-0.0031132562755-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00253159932893
all forces: n= 

s=  0 force(s,n)=  (-0.00165760667893-0j)
s=  1 force(s,n)=  (-0.00253159932893-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0191222487225
all forces: n= 

s=  0 force(s,n)=  (0.0125020414295-0j)
s=  1 force(s,n)=  (-0.0191222487225-0j)
actual force: n=  67 MOL[i].f[n]=  0.000439933748034
all forces: n= 

s=  0 force(s,n)=  (0.00178524446522-0j)
s=  1 force(s,n)=  (0.000439933748034-0j)
actual force: n=  68 MOL[i].f[n]=  0.0163716564624
all forces: n= 

s=  0 force(s,n)=  (-0.00295278712118-0j)
s=  1 force(s,n)=  (0.0163716564624-0j)
actual force: n=  69 MOL[i].f[n]=  0.0158377754204
all forces: n= 

s=  0 force(s,n)=  (0.0155214970251-0j)
s=  1 force(s,n)=  (0.0158377754204-0j)
actual force: n=  70 MOL[i].f[n]=  0.00346040889365
all forces: n= 

s=  0 force(s,n)=  (0.00399060440026-0j)
s=  1 force(s,n)=  (0.00346040889365-0j)
actual force: n=  71 MOL[i].f[n]=  0.00230307786539
all forces: n= 

s=  0 force(s,n)=  (0.00328126870477-0j)
s=  1 force(s,n)=  (0.00230307786539-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00362072602348
all forces: n= 

s=  0 force(s,n)=  (-0.00382746195293-0j)
s=  1 force(s,n)=  (-0.00362072602348-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00497755963533
all forces: n= 

s=  0 force(s,n)=  (-0.00486702849456-0j)
s=  1 force(s,n)=  (-0.00497755963533-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0145141265079
all forces: n= 

s=  0 force(s,n)=  (-0.0149943962898-0j)
s=  1 force(s,n)=  (-0.0145141265079-0j)
actual force: n=  75 MOL[i].f[n]=  0.00942962376618
all forces: n= 

s=  0 force(s,n)=  (0.00992728165066-0j)
s=  1 force(s,n)=  (0.00942962376618-0j)
actual force: n=  76 MOL[i].f[n]=  -0.000585832864801
all forces: n= 

s=  0 force(s,n)=  (-0.00106009640661-0j)
s=  1 force(s,n)=  (-0.000585832864801-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0101004839346
all forces: n= 

s=  0 force(s,n)=  (-0.0105268457738-0j)
s=  1 force(s,n)=  (-0.0101004839346-0j)
half  5.03909795588 3.30608582607 0.00480090379675 -113.395266452
end  5.03909795588 3.35409486404 0.00480090379675 0.0449067806614
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.03909795588 3.35409486404 0.00480090379675
n= 0 D(0,1,n)=  -14.2812415172
n= 1 D(0,1,n)=  -2.06121096651
n= 2 D(0,1,n)=  2.46726289441
n= 3 D(0,1,n)=  1.86662513346
n= 4 D(0,1,n)=  -6.86165702009
n= 5 D(0,1,n)=  -15.2089552918
n= 6 D(0,1,n)=  4.26374887074
n= 7 D(0,1,n)=  2.82505863095
n= 8 D(0,1,n)=  -6.75407293021
n= 9 D(0,1,n)=  9.7726492201
n= 10 D(0,1,n)=  -1.88308998477
n= 11 D(0,1,n)=  -1.02260928026
n= 12 D(0,1,n)=  -17.5088095656
n= 13 D(0,1,n)=  19.7863703957
n= 14 D(0,1,n)=  23.2020546895
n= 15 D(0,1,n)=  19.7854891453
n= 16 D(0,1,n)=  -17.8539882385
n= 17 D(0,1,n)=  1.56180593437
n= 18 D(0,1,n)=  9.84777501377
n= 19 D(0,1,n)=  5.75819075742
n= 20 D(0,1,n)=  -2.18346768839
n= 21 D(0,1,n)=  3.67323477095
n= 22 D(0,1,n)=  7.90726483675
n= 23 D(0,1,n)=  6.61870773631
n= 24 D(0,1,n)=  -2.93182369345
n= 25 D(0,1,n)=  -0.133653967226
n= 26 D(0,1,n)=  -2.01873239868
n= 27 D(0,1,n)=  -8.42324242428
n= 28 D(0,1,n)=  -5.50407620332
n= 29 D(0,1,n)=  -6.81979813618
n= 30 D(0,1,n)=  0.906168463484
n= 31 D(0,1,n)=  -0.507868822277
n= 32 D(0,1,n)=  -0.169997188223
n= 33 D(0,1,n)=  -4.90333018927
n= 34 D(0,1,n)=  2.1609683355
n= 35 D(0,1,n)=  -0.675860793351
n= 36 D(0,1,n)=  1.1391376691
n= 37 D(0,1,n)=  -0.646118959128
n= 38 D(0,1,n)=  -3.78532106157
n= 39 D(0,1,n)=  -9.05338896142
n= 40 D(0,1,n)=  -1.95152218342
n= 41 D(0,1,n)=  -10.2553600415
n= 42 D(0,1,n)=  -0.248557184887
n= 43 D(0,1,n)=  -0.51208361772
n= 44 D(0,1,n)=  0.0248767751728
n= 45 D(0,1,n)=  11.3550661857
n= 46 D(0,1,n)=  2.58693250883
n= 47 D(0,1,n)=  7.90571538275
n= 48 D(0,1,n)=  -12.4068444992
n= 49 D(0,1,n)=  -7.27484131176
n= 50 D(0,1,n)=  33.4305394238
n= 51 D(0,1,n)=  1.28243045304
n= 52 D(0,1,n)=  3.60328753081
n= 53 D(0,1,n)=  -8.99781470541
n= 54 D(0,1,n)=  -8.01001833656
n= 55 D(0,1,n)=  -14.2434416364
n= 56 D(0,1,n)=  -11.8901630421
n= 57 D(0,1,n)=  -2.19951605956
n= 58 D(0,1,n)=  12.4443387021
n= 59 D(0,1,n)=  -15.0689032544
n= 60 D(0,1,n)=  -8.71681868495
n= 61 D(0,1,n)=  -1.23851443638
n= 62 D(0,1,n)=  12.4236343749
n= 63 D(0,1,n)=  -3.35998386826
n= 64 D(0,1,n)=  -0.724233801779
n= 65 D(0,1,n)=  -3.06276912541
n= 66 D(0,1,n)=  9.28460169708
n= 67 D(0,1,n)=  -2.38677923192
n= 68 D(0,1,n)=  -7.4859910875
n= 69 D(0,1,n)=  19.190124498
n= 70 D(0,1,n)=  7.38323353536
n= 71 D(0,1,n)=  8.30322347524
n= 72 D(0,1,n)=  -0.118635498868
n= 73 D(0,1,n)=  -0.174538978655
n= 74 D(0,1,n)=  0.379398273369
n= 75 D(0,1,n)=  -0.204840637201
n= 76 D(0,1,n)=  -0.498025873623
n= 77 D(0,1,n)=  -0.917402935076
v=  [-0.00015593899695414502, -9.8793122816058949e-06, 0.0001079684213360802, 0.00015538733128204706, -1.076302390739357e-05, -0.0001186999211656188, -0.00050156993596967806, 3.3031115026496963e-05, 0.00038013268166324504, 0.00013321444589168253, -1.6409791062166667e-05, -0.00012853103590966709, -0.00010419283005640914, 1.1044143994128862e-05, 0.00013569198953272265, 1.2003759683144467e-05, 8.8843758357683348e-06, 3.7655420761945507e-06, 0.00040863967966050792, 0.00020198672250913043, 0.00011256872835276583, 4.8145577980010892e-05, 0.00025128333581230801, 0.00044303538188699858, -0.00044819140656258424, -0.00016591273399821314, -6.1376823396974196e-05, -0.00014010095996277894, -0.00019334708516052158, -0.00042280782873565202, 0.00037790976672616113, -5.9212722016225848e-05, -0.0004051174009081593, 0.00080100259282643116, -0.00046104518308577721, 0.00029406944129390516, -0.00095211905588666451, 0.0013800004087529151, 0.00053215299712698584, -0.0008144749778862038, 0.00045579428774326051, -0.00029084801502163917, 0.0010116745425059741, -0.0014198260930220405, -0.00052537760862781649, 0.00051866006463025199, -2.7699040672057854e-05, -0.00038021321698511999, -0.00016818199303602791, 2.2203926416426012e-05, 0.00011382765286817458, -0.00013670119381519187, 1.0187532254369655e-05, 0.00013124334295931133, 0.00016145538008620691, 6.4308417032502157e-06, -9.7410171990274471e-05, -3.4458893720889525e-05, -0.00019840490741211819, -0.00048111146938989625, 0.00011466376890439409, -7.0985270690201142e-06, -0.00013499577352602609, 0.00044948404723468751, 0.0001360662726453443, 7.8108806256700392e-05, -1.9541795171169597e-05, -1.0739843404387586e-05, -1.4833103430889437e-05, -0.00041871099525965635, -0.00015404642920996493, -0.0001296914121661358, 0.0001479002232301869, 0.00012633535040306067, 0.00044703020989047041, -0.00037327624770070513, 5.8508284885504486e-05, 0.00039229150259622832]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999727
Pold_max = 1.9992293
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9992293
den_err = 1.9962279
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999902
Pold_max = 1.9999727
den_err = 1.9999110
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999978
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999914
Pold_max = 1.9999902
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999968
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999914
Pold_max = 1.9999914
den_err = 1.9999968
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999748
Pold_max = 1.9999997
den_err = 0.39999936
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999095
Pold_max = 1.6005772
den_err = 0.31999323
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9318569
Pold_max = 1.5247806
den_err = 0.25598068
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6652068
Pold_max = 1.4525916
den_err = 0.19041442
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6346645
Pold_max = 1.3981001
den_err = 0.12714801
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.6137371
Pold_max = 1.3422851
den_err = 0.10340037
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5994538
Pold_max = 1.3504020
den_err = 0.083645301
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5896737
Pold_max = 1.3914495
den_err = 0.067435824
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5829412
Pold_max = 1.4330503
den_err = 0.054267947
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5782843
Pold_max = 1.4643750
den_err = 0.043625175
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5750529
Pold_max = 1.4880883
den_err = 0.035047258
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5728090
Pold_max = 1.5061275
den_err = 0.028144698
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5712540
Pold_max = 1.5199125
den_err = 0.022595584
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5701824
Pold_max = 1.5304918
den_err = 0.018137104
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5694511
Pold_max = 1.5386443
den_err = 0.014556143
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5689599
Pold_max = 1.5449519
den_err = 0.011680568
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5686379
Pold_max = 1.5498517
den_err = 0.0093716863
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5684347
Pold_max = 1.5536734
den_err = 0.0075179139
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5683146
Pold_max = 1.5566663
den_err = 0.0060295641
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5682519
Pold_max = 1.5590200
den_err = 0.0048345936
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5682285
Pold_max = 1.5608789
den_err = 0.0038751543
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5682311
Pold_max = 1.5623535
den_err = 0.0031048068
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5682507
Pold_max = 1.5635285
den_err = 0.0025411961
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5682806
Pold_max = 1.5644690
den_err = 0.0021233946
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5683163
Pold_max = 1.5652254
den_err = 0.0017834424
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5683545
Pold_max = 1.5658364
den_err = 0.0014980750
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5683932
Pold_max = 1.5663324
den_err = 0.0012585090
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5684309
Pold_max = 1.5667368
den_err = 0.0010573722
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5684666
Pold_max = 1.5670681
den_err = 0.00088847826
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5685000
Pold_max = 1.5673406
den_err = 0.00074663780
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5685306
Pold_max = 1.5675658
den_err = 0.00063058142
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5685583
Pold_max = 1.5677527
den_err = 0.00053782875
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5685833
Pold_max = 1.5679082
den_err = 0.00046032537
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5686056
Pold_max = 1.5680383
den_err = 0.00039536242
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5686253
Pold_max = 1.5681473
den_err = 0.00034073547
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5686427
Pold_max = 1.5682389
den_err = 0.00029464809
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5686578
Pold_max = 1.5683162
den_err = 0.00025563405
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5686710
Pold_max = 1.5683815
den_err = 0.00022613154
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5686824
Pold_max = 1.5684368
den_err = 0.00020735425
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5686921
Pold_max = 1.5684836
den_err = 0.00019056301
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5687005
Pold_max = 1.5685234
den_err = 0.00017548115
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5687075
Pold_max = 1.5685571
den_err = 0.00016187846
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5687134
Pold_max = 1.5685858
den_err = 0.00014956273
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5687183
Pold_max = 1.5686101
den_err = 0.00013837283
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5687224
Pold_max = 1.5686308
den_err = 0.00012817312
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5687257
Pold_max = 1.5686483
den_err = 0.00011884887
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5687283
Pold_max = 1.5686631
den_err = 0.00011030259
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5687303
Pold_max = 1.5686756
den_err = 0.00010245099
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5687318
Pold_max = 1.5686862
den_err = 9.5222550e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5687329
Pold_max = 1.5686950
den_err = 8.8555532e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5687337
Pold_max = 1.5687024
den_err = 8.2396322e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5687341
Pold_max = 1.5687085
den_err = 7.6698120e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5687343
Pold_max = 1.5687135
den_err = 7.1419844e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5687342
Pold_max = 1.5687176
den_err = 6.6525238e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5687340
Pold_max = 1.5687210
den_err = 6.1982137e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5687336
Pold_max = 1.5687236
den_err = 5.7761864e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5687331
Pold_max = 1.5687257
den_err = 5.3838726e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5687325
Pold_max = 1.5687273
den_err = 5.0189607e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5687318
Pold_max = 1.5687285
den_err = 4.6793618e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5687311
Pold_max = 1.5687293
den_err = 4.3631812e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5687303
Pold_max = 1.5687298
den_err = 4.0686943e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5687295
Pold_max = 1.5687300
den_err = 3.7999436e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5687286
Pold_max = 1.5687301
den_err = 3.5506116e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5687278
Pold_max = 1.5687300
den_err = 3.3171409e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5687269
Pold_max = 1.5687297
den_err = 3.0985806e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5687261
Pold_max = 1.5687293
den_err = 2.8940301e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5687252
Pold_max = 1.5687288
den_err = 2.7026376e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5687244
Pold_max = 1.5687283
den_err = 2.5235974e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5687236
Pold_max = 1.5687277
den_err = 2.3561486e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5687228
Pold_max = 1.5687270
den_err = 2.1995728e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5687221
Pold_max = 1.5687263
den_err = 2.0531925e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5687213
Pold_max = 1.5687256
den_err = 1.9163689e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5687206
Pold_max = 1.5687249
den_err = 1.7885003e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5687200
Pold_max = 1.5687242
den_err = 1.6690203e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5687193
Pold_max = 1.5687235
den_err = 1.5573958e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5687187
Pold_max = 1.5687228
den_err = 1.4531256e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5687181
Pold_max = 1.5687221
den_err = 1.3557388e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5687175
Pold_max = 1.5687214
den_err = 1.2647927e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5687170
Pold_max = 1.5687207
den_err = 1.1798719e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5687165
Pold_max = 1.5687201
den_err = 1.1005863e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5687160
Pold_max = 1.5687195
den_err = 1.0265702e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5687155
Pold_max = 1.5687189
den_err = 9.5748048e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.6320000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1200000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -507.43765
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7300000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -507.72531
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7460000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.228
actual force: n=  0 MOL[i].f[n]=  0.0139457081467
all forces: n= 

s=  0 force(s,n)=  (0.0215606987114-0j)
s=  1 force(s,n)=  (0.0139457081467-0j)
actual force: n=  1 MOL[i].f[n]=  0.00223536667262
all forces: n= 

s=  0 force(s,n)=  (-0.00162012016349-0j)
s=  1 force(s,n)=  (0.00223536667262-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0059322105794
all forces: n= 

s=  0 force(s,n)=  (-0.0217551755808-0j)
s=  1 force(s,n)=  (-0.0059322105794-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0174800399805
all forces: n= 

s=  0 force(s,n)=  (-0.0383726099177-0j)
s=  1 force(s,n)=  (-0.0174800399805-0j)
actual force: n=  4 MOL[i].f[n]=  -0.000410323335656
all forces: n= 

s=  0 force(s,n)=  (-0.00730219748909-0j)
s=  1 force(s,n)=  (-0.000410323335656-0j)
actual force: n=  5 MOL[i].f[n]=  0.0162076264879
all forces: n= 

s=  0 force(s,n)=  (0.0124895721805-0j)
s=  1 force(s,n)=  (0.0162076264879-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0310311819846
all forces: n= 

s=  0 force(s,n)=  (0.0221130899295-0j)
s=  1 force(s,n)=  (-0.0310311819846-0j)
actual force: n=  7 MOL[i].f[n]=  0.00296147179946
all forces: n= 

s=  0 force(s,n)=  (0.00815667439595-0j)
s=  1 force(s,n)=  (0.00296147179946-0j)
actual force: n=  8 MOL[i].f[n]=  0.0255841228023
all forces: n= 

s=  0 force(s,n)=  (0.012749496244-0j)
s=  1 force(s,n)=  (0.0255841228023-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0166391173008
all forces: n= 

s=  0 force(s,n)=  (-0.0230079664947-0j)
s=  1 force(s,n)=  (-0.0166391173008-0j)
actual force: n=  10 MOL[i].f[n]=  0.0020977312345
all forces: n= 

s=  0 force(s,n)=  (0.00938581889918-0j)
s=  1 force(s,n)=  (0.0020977312345-0j)
actual force: n=  11 MOL[i].f[n]=  0.0176134887827
all forces: n= 

s=  0 force(s,n)=  (0.0388528217907-0j)
s=  1 force(s,n)=  (0.0176134887827-0j)
actual force: n=  12 MOL[i].f[n]=  0.00837641238921
all forces: n= 

s=  0 force(s,n)=  (0.0299030792791-0j)
s=  1 force(s,n)=  (0.00837641238921-0j)
actual force: n=  13 MOL[i].f[n]=  -0.00541237873379
all forces: n= 

s=  0 force(s,n)=  (0.00115992063335-0j)
s=  1 force(s,n)=  (-0.00541237873379-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0178724805147
all forces: n= 

s=  0 force(s,n)=  (-0.0221625187251-0j)
s=  1 force(s,n)=  (-0.0178724805147-0j)
actual force: n=  15 MOL[i].f[n]=  0.00628640769698
all forces: n= 

s=  0 force(s,n)=  (-0.00888836929058-0j)
s=  1 force(s,n)=  (0.00628640769698-0j)
actual force: n=  16 MOL[i].f[n]=  -0.00160872910994
all forces: n= 

s=  0 force(s,n)=  (-0.00260489284893-0j)
s=  1 force(s,n)=  (-0.00160872910994-0j)
actual force: n=  17 MOL[i].f[n]=  -0.00964452113676
all forces: n= 

s=  0 force(s,n)=  (0.00143983974826-0j)
s=  1 force(s,n)=  (-0.00964452113676-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0229195955527
all forces: n= 

s=  0 force(s,n)=  (-0.0224196449788-0j)
s=  1 force(s,n)=  (-0.0229195955527-0j)
actual force: n=  19 MOL[i].f[n]=  -0.00864118936533
all forces: n= 

s=  0 force(s,n)=  (-0.00897498925292-0j)
s=  1 force(s,n)=  (-0.00864118936533-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00234808010268
all forces: n= 

s=  0 force(s,n)=  (-0.00330951984878-0j)
s=  1 force(s,n)=  (-0.00234808010268-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00584620011341
all forces: n= 

s=  0 force(s,n)=  (-0.0045191918511-0j)
s=  1 force(s,n)=  (-0.00584620011341-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0101079468833
all forces: n= 

s=  0 force(s,n)=  (-0.0100795011794-0j)
s=  1 force(s,n)=  (-0.0101079468833-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0196858147944
all forces: n= 

s=  0 force(s,n)=  (-0.0200244704042-0j)
s=  1 force(s,n)=  (-0.0196858147944-0j)
actual force: n=  24 MOL[i].f[n]=  0.0213742902354
all forces: n= 

s=  0 force(s,n)=  (0.0209938920823-0j)
s=  1 force(s,n)=  (0.0213742902354-0j)
actual force: n=  25 MOL[i].f[n]=  0.00798288402287
all forces: n= 

s=  0 force(s,n)=  (0.00755620070774-0j)
s=  1 force(s,n)=  (0.00798288402287-0j)
actual force: n=  26 MOL[i].f[n]=  0.00233577613953
all forces: n= 

s=  0 force(s,n)=  (0.00157758843729-0j)
s=  1 force(s,n)=  (0.00233577613953-0j)
actual force: n=  27 MOL[i].f[n]=  0.00511484256606
all forces: n= 

s=  0 force(s,n)=  (0.00520986155923-0j)
s=  1 force(s,n)=  (0.00511484256606-0j)
actual force: n=  28 MOL[i].f[n]=  0.0105779726272
all forces: n= 

s=  0 force(s,n)=  (0.0104542939112-0j)
s=  1 force(s,n)=  (0.0105779726272-0j)
actual force: n=  29 MOL[i].f[n]=  0.0208941153807
all forces: n= 

s=  0 force(s,n)=  (0.0211258875617-0j)
s=  1 force(s,n)=  (0.0208941153807-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0148853908541
all forces: n= 

s=  0 force(s,n)=  (-0.0150858988965-0j)
s=  1 force(s,n)=  (-0.0148853908541-0j)
actual force: n=  31 MOL[i].f[n]=  0.00160302517525
all forces: n= 

s=  0 force(s,n)=  (0.0018688838974-0j)
s=  1 force(s,n)=  (0.00160302517525-0j)
actual force: n=  32 MOL[i].f[n]=  0.0161083508295
all forces: n= 

s=  0 force(s,n)=  (0.0162793368991-0j)
s=  1 force(s,n)=  (0.0161083508295-0j)
actual force: n=  33 MOL[i].f[n]=  0.0935163030744
all forces: n= 

s=  0 force(s,n)=  (-0.0323800216228-0j)
s=  1 force(s,n)=  (0.0935163030744-0j)
actual force: n=  34 MOL[i].f[n]=  0.0562132351741
all forces: n= 

s=  0 force(s,n)=  (0.0952208406812-0j)
s=  1 force(s,n)=  (0.0562132351741-0j)
actual force: n=  35 MOL[i].f[n]=  0.0682093710256
all forces: n= 

s=  0 force(s,n)=  (-0.0273929645182-0j)
s=  1 force(s,n)=  (0.0682093710256-0j)
actual force: n=  36 MOL[i].f[n]=  0.012511845173
all forces: n= 

s=  0 force(s,n)=  (0.0302561557127-0j)
s=  1 force(s,n)=  (0.012511845173-0j)
actual force: n=  37 MOL[i].f[n]=  -0.108425428738
all forces: n= 

s=  0 force(s,n)=  (-0.111058639777-0j)
s=  1 force(s,n)=  (-0.108425428738-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0207172197916
all forces: n= 

s=  0 force(s,n)=  (-0.0192704310091-0j)
s=  1 force(s,n)=  (-0.0207172197916-0j)
actual force: n=  39 MOL[i].f[n]=  -0.105114425522
all forces: n= 

s=  0 force(s,n)=  (0.0332155825972-0j)
s=  1 force(s,n)=  (-0.105114425522-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0505517201287
all forces: n= 

s=  0 force(s,n)=  (-0.0963558291346-0j)
s=  1 force(s,n)=  (-0.0505517201287-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0530304080677
all forces: n= 

s=  0 force(s,n)=  (0.026150483419-0j)
s=  1 force(s,n)=  (-0.0530304080677-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0107740400033
all forces: n= 

s=  0 force(s,n)=  (-0.0316914977004-0j)
s=  1 force(s,n)=  (-0.0107740400033-0j)
actual force: n=  43 MOL[i].f[n]=  0.0993197167037
all forces: n= 

s=  0 force(s,n)=  (0.11182625826-0j)
s=  1 force(s,n)=  (0.0993197167037-0j)
actual force: n=  44 MOL[i].f[n]=  0.0169419061752
all forces: n= 

s=  0 force(s,n)=  (0.0205975977712-0j)
s=  1 force(s,n)=  (0.0169419061752-0j)
actual force: n=  45 MOL[i].f[n]=  0.0601069232048
all forces: n= 

s=  0 force(s,n)=  (-0.0225788690458-0j)
s=  1 force(s,n)=  (0.0601069232048-0j)
actual force: n=  46 MOL[i].f[n]=  -2.07396623115e-05
all forces: n= 

s=  0 force(s,n)=  (-0.00858766383048-0j)
s=  1 force(s,n)=  (-2.07396623115e-05-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0550283375874
all forces: n= 

s=  0 force(s,n)=  (-0.0160593479821-0j)
s=  1 force(s,n)=  (-0.0550283375874-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0145221060832
all forces: n= 

s=  0 force(s,n)=  (0.0381639606268-0j)
s=  1 force(s,n)=  (-0.0145221060832-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00350733398143
all forces: n= 

s=  0 force(s,n)=  (0.00478200200065-0j)
s=  1 force(s,n)=  (-0.00350733398143-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0140136747667
all forces: n= 

s=  0 force(s,n)=  (-0.0100910083233-0j)
s=  1 force(s,n)=  (-0.0140136747667-0j)
actual force: n=  51 MOL[i].f[n]=  0.0152531334686
all forces: n= 

s=  0 force(s,n)=  (0.0230034657257-0j)
s=  1 force(s,n)=  (0.0152531334686-0j)
actual force: n=  52 MOL[i].f[n]=  0.00456917491621
all forces: n= 

s=  0 force(s,n)=  (-0.00604588856361-0j)
s=  1 force(s,n)=  (0.00456917491621-0j)
actual force: n=  53 MOL[i].f[n]=  0.0125111022669
all forces: n= 

s=  0 force(s,n)=  (-0.0358201256203-0j)
s=  1 force(s,n)=  (0.0125111022669-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0111031845606
all forces: n= 

s=  0 force(s,n)=  (-0.021784529626-0j)
s=  1 force(s,n)=  (-0.0111031845606-0j)
actual force: n=  55 MOL[i].f[n]=  -0.00827189804645
all forces: n= 

s=  0 force(s,n)=  (0.000813214120821-0j)
s=  1 force(s,n)=  (-0.00827189804645-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0196897450453
all forces: n= 

s=  0 force(s,n)=  (0.017062193878-0j)
s=  1 force(s,n)=  (-0.0196897450453-0j)
actual force: n=  57 MOL[i].f[n]=  0.00664749137541
all forces: n= 

s=  0 force(s,n)=  (0.00497691509298-0j)
s=  1 force(s,n)=  (0.00664749137541-0j)
actual force: n=  58 MOL[i].f[n]=  0.0071194626946
all forces: n= 

s=  0 force(s,n)=  (0.00740647155607-0j)
s=  1 force(s,n)=  (0.0071194626946-0j)
actual force: n=  59 MOL[i].f[n]=  0.020486570671
all forces: n= 

s=  0 force(s,n)=  (0.0213836178846-0j)
s=  1 force(s,n)=  (0.020486570671-0j)
actual force: n=  60 MOL[i].f[n]=  0.0218618769299
all forces: n= 

s=  0 force(s,n)=  (-0.0298702565377-0j)
s=  1 force(s,n)=  (0.0218618769299-0j)
actual force: n=  61 MOL[i].f[n]=  0.00804143616528
all forces: n= 

s=  0 force(s,n)=  (-0.000659796722456-0j)
s=  1 force(s,n)=  (0.00804143616528-0j)
actual force: n=  62 MOL[i].f[n]=  0.0140495041026
all forces: n= 

s=  0 force(s,n)=  (0.0204371862637-0j)
s=  1 force(s,n)=  (0.0140495041026-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0218244463058
all forces: n= 

s=  0 force(s,n)=  (-0.0215215467954-0j)
s=  1 force(s,n)=  (-0.0218244463058-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00476148507759
all forces: n= 

s=  0 force(s,n)=  (-0.00529504275255-0j)
s=  1 force(s,n)=  (-0.00476148507759-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00365089568237
all forces: n= 

s=  0 force(s,n)=  (-0.00269871205103-0j)
s=  1 force(s,n)=  (-0.00365089568237-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0253270901981
all forces: n= 

s=  0 force(s,n)=  (0.010105713476-0j)
s=  1 force(s,n)=  (-0.0253270901981-0j)
actual force: n=  67 MOL[i].f[n]=  0.0017138227322
all forces: n= 

s=  0 force(s,n)=  (0.0028500101193-0j)
s=  1 force(s,n)=  (0.0017138227322-0j)
actual force: n=  68 MOL[i].f[n]=  0.0245635970967
all forces: n= 

s=  0 force(s,n)=  (0.00226279133856-0j)
s=  1 force(s,n)=  (0.0245635970967-0j)
actual force: n=  69 MOL[i].f[n]=  0.0233761871765
all forces: n= 

s=  0 force(s,n)=  (0.0231371230682-0j)
s=  1 force(s,n)=  (0.0233761871765-0j)
actual force: n=  70 MOL[i].f[n]=  0.00552015392134
all forces: n= 

s=  0 force(s,n)=  (0.00599145317048-0j)
s=  1 force(s,n)=  (0.00552015392134-0j)
actual force: n=  71 MOL[i].f[n]=  0.00372468458914
all forces: n= 

s=  0 force(s,n)=  (0.0047420656701-0j)
s=  1 force(s,n)=  (0.00372468458914-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00556963068008
all forces: n= 

s=  0 force(s,n)=  (-0.00577147085089-0j)
s=  1 force(s,n)=  (-0.00556963068008-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00708834355448
all forces: n= 

s=  0 force(s,n)=  (-0.00727837350943-0j)
s=  1 force(s,n)=  (-0.00708834355448-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0219229639122
all forces: n= 

s=  0 force(s,n)=  (-0.0223553469748-0j)
s=  1 force(s,n)=  (-0.0219229639122-0j)
actual force: n=  75 MOL[i].f[n]=  0.0146650277022
all forces: n= 

s=  0 force(s,n)=  (0.0152523357471-0j)
s=  1 force(s,n)=  (0.0146650277022-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00114793722213
all forces: n= 

s=  0 force(s,n)=  (-0.0016091071292-0j)
s=  1 force(s,n)=  (-0.00114793722213-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0156938643686
all forces: n= 

s=  0 force(s,n)=  (-0.0162108580493-0j)
s=  1 force(s,n)=  (-0.0156938643686-0j)
half  5.0422057025 3.40210390201 -0.0174800399805 -113.396850829
end  5.0422057025 3.2273035022 -0.0174800399805 0.0428788832079
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.0422057025 3.2273035022 -0.0174800399805
n= 0 D(0,1,n)=  -20.3076804933
n= 1 D(0,1,n)=  2.88599722228
n= 2 D(0,1,n)=  1.76989224868
n= 3 D(0,1,n)=  -7.05096652476
n= 4 D(0,1,n)=  -6.36096233959
n= 5 D(0,1,n)=  -8.86900866397
n= 6 D(0,1,n)=  -10.8473910358
n= 7 D(0,1,n)=  17.7707706756
n= 8 D(0,1,n)=  0.0447196593451
n= 9 D(0,1,n)=  24.9009288178
n= 10 D(0,1,n)=  -1.69016047823
n= 11 D(0,1,n)=  33.1226152417
n= 12 D(0,1,n)=  -22.2438202504
n= 13 D(0,1,n)=  -22.5240394796
n= 14 D(0,1,n)=  -35.4191926184
n= 15 D(0,1,n)=  32.2778953494
n= 16 D(0,1,n)=  14.2137002098
n= 17 D(0,1,n)=  6.09404952013
n= 18 D(0,1,n)=  10.3725614707
n= 19 D(0,1,n)=  1.52161389309
n= 20 D(0,1,n)=  2.01581661085
n= 21 D(0,1,n)=  2.8721993734
n= 22 D(0,1,n)=  3.45889711463
n= 23 D(0,1,n)=  9.1542809053
n= 24 D(0,1,n)=  -3.67400382918
n= 25 D(0,1,n)=  -0.137678146957
n= 26 D(0,1,n)=  1.32259334474
n= 27 D(0,1,n)=  -7.70317687114
n= 28 D(0,1,n)=  -4.59670061989
n= 29 D(0,1,n)=  -3.90441795568
n= 30 D(0,1,n)=  -0.769019624534
n= 31 D(0,1,n)=  -0.530541427066
n= 32 D(0,1,n)=  1.01090581642
n= 33 D(0,1,n)=  3.05845212623
n= 34 D(0,1,n)=  -9.1357323808
n= 35 D(0,1,n)=  -5.97091842951
n= 36 D(0,1,n)=  -1.97126362334
n= 37 D(0,1,n)=  2.84229196402
n= 38 D(0,1,n)=  0.765599037038
n= 39 D(0,1,n)=  -11.2502285055
n= 40 D(0,1,n)=  0.864249027863
n= 41 D(0,1,n)=  -14.1557157042
n= 42 D(0,1,n)=  0.124130998859
n= 43 D(0,1,n)=  -0.340358272887
n= 44 D(0,1,n)=  -0.181241478922
n= 45 D(0,1,n)=  13.1594483463
n= 46 D(0,1,n)=  -6.45049086551
n= 47 D(0,1,n)=  -1.84797939376
n= 48 D(0,1,n)=  24.6260124073
n= 49 D(0,1,n)=  1.20432616988
n= 50 D(0,1,n)=  -8.47579555735
n= 51 D(0,1,n)=  -10.628955824
n= 52 D(0,1,n)=  1.5424609094
n= 53 D(0,1,n)=  15.973644729
n= 54 D(0,1,n)=  -50.6191664517
n= 55 D(0,1,n)=  -7.98391107154
n= 56 D(0,1,n)=  9.53033439856
n= 57 D(0,1,n)=  0.324442189763
n= 58 D(0,1,n)=  10.5148581502
n= 59 D(0,1,n)=  -18.3485016083
n= 60 D(0,1,n)=  -4.21010586601
n= 61 D(0,1,n)=  -0.426153410908
n= 62 D(0,1,n)=  2.56796195685
n= 63 D(0,1,n)=  1.08531790042
n= 64 D(0,1,n)=  1.29993347041
n= 65 D(0,1,n)=  2.6807875238
n= 66 D(0,1,n)=  14.3189638094
n= 67 D(0,1,n)=  -0.968578116501
n= 68 D(0,1,n)=  8.87749048123
n= 69 D(0,1,n)=  23.4622562656
n= 70 D(0,1,n)=  3.2341091625
n= 71 D(0,1,n)=  1.62560498806
n= 72 D(0,1,n)=  0.52983358909
n= 73 D(0,1,n)=  0.321619784491
n= 74 D(0,1,n)=  0.464211020848
n= 75 D(0,1,n)=  0.163336255471
n= 76 D(0,1,n)=  -0.529521144649
n= 77 D(0,1,n)=  0.152263927401
v=  [-0.00014319990118177983, -7.837354295020574e-06, 0.00010254947825211484, 0.00013941970159462731, -1.1137845194025926e-05, -0.00010389461304501248, -0.00052991623399000647, 3.5736353977684978e-05, 0.00040350321166437449, 0.0001180149804624407, -1.4493560002412963e-05, -0.00011244150369465347, -9.6541162709562115e-05, 6.1000557972022316e-06, 0.00011936587410204794, 1.7746253995616493e-05, 7.414837395144846e-06, -5.044514548178876e-06, 0.00015915842109968112, 0.00010792682545009048, 8.7009726760850454e-05, -1.5490682910151232e-05, 0.00014125768967481578, 0.00022875403301197107, -0.00021553089488329184, -7.9018532554406764e-05, -3.5951751228252329e-05, -8.4425572594563973e-05, -7.8205178838802492e-05, -0.00019537405095852487, 0.00021588133843645444, -4.1763690801659114e-05, -0.00022977697533090562, 0.00087425492712438668, -0.00041701274639218837, 0.00034749858128724518, -0.00081592682363254153, 0.00019978270554856461, 0.00030664473911273528, -0.00089681224726854795, 0.00041619657717871755, -0.00033238730872786897, 0.00089439843029759099, -0.00033872464574156763, -0.00034096387997929517, 0.00057356640880664215, -2.7717985894608992e-05, -0.00043048038558955699, -0.00018144761556764717, 1.900005444198299e-05, 0.00010102647109262291, -0.00012276779394470945, 1.436137242410851e-05, 0.00014267195800837904, 0.0001513128667044898, -1.1253541043921502e-06, -0.00011539631835343178, 3.7899473633145274e-05, -0.0001209091021637685, -0.00025811384175541274, 0.00013463410967475074, 2.4714691031406256e-07, -0.00012216186244499541, 0.0002119235580349524, 8.4237204063330537e-05, 3.8368574034135441e-05, -4.2677531576560444e-05, -9.1743042655599151e-06, 7.605198922543224e-06, -0.00016425970776920944, -9.3959201903693145e-05, -8.9147982989914963e-05, 8.7274438251159543e-05, 4.9178278978564048e-05, 0.00020839735026523365, -0.00021364648636636459, 4.6012915049414644e-05, 0.00022146278856614813]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999727
Pold_max = 1.9992748
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9992748
den_err = 1.9963269
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999902
Pold_max = 1.9999727
den_err = 1.9999109
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999915
Pold_max = 1.9999902
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999967
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999916
Pold_max = 1.9999915
den_err = 1.9999967
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999750
Pold_max = 1.9999997
den_err = 0.39999934
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999099
Pold_max = 1.6005742
den_err = 0.31999335
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9322284
Pold_max = 1.5249146
den_err = 0.25598072
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6700901
Pold_max = 1.4523352
den_err = 0.19050609
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6402754
Pold_max = 1.3978228
den_err = 0.12719609
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.6199610
Pold_max = 1.3420208
den_err = 0.10304633
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.6061678
Pold_max = 1.3443794
den_err = 0.083379407
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5967726
Pold_max = 1.3940590
den_err = 0.067230873
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5903414
Pold_max = 1.4364807
den_err = 0.054108661
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5859207
Pold_max = 1.4685391
den_err = 0.043501210
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5828759
Pold_max = 1.4928996
den_err = 0.034950936
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5807801
Pold_max = 1.5115038
den_err = 0.028070073
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5793438
Pold_max = 1.5257782
den_err = 0.022537974
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5783679
Pold_max = 1.5367786
den_err = 0.018092796
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5777144
Pold_max = 1.5452916
den_err = 0.014522189
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5772866
Pold_max = 1.5519069
den_err = 0.011654630
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5770168
Pold_max = 1.5570684
den_err = 0.0093519160
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5768569
Pold_max = 1.5611120
den_err = 0.0075028545
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5767727
Pold_max = 1.5642930
den_err = 0.0060180725
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5767400
Pold_max = 1.5668058
den_err = 0.0048257775
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5767416
Pold_max = 1.5687991
den_err = 0.0038683209
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5767654
Pold_max = 1.5703873
den_err = 0.0030994221
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5768028
Pold_max = 1.5716582
den_err = 0.0025303896
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5768478
Pold_max = 1.5726796
den_err = 0.0021252419
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5768961
Pold_max = 1.5735043
den_err = 0.0017851414
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5769452
Pold_max = 1.5741730
den_err = 0.0014996322
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5769929
Pold_max = 1.5747176
den_err = 0.0012599330
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5770383
Pold_max = 1.5751631
den_err = 0.0010586719
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5770806
Pold_max = 1.5755291
den_err = 0.00088966302
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5771194
Pold_max = 1.5758309
den_err = 0.00074771673
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5771546
Pold_max = 1.5760809
den_err = 0.00062848025
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5771863
Pold_max = 1.5762886
den_err = 0.00053345422
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5772145
Pold_max = 1.5764618
den_err = 0.00045639982
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5772394
Pold_max = 1.5766067
den_err = 0.00039183257
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5772613
Pold_max = 1.5767282
den_err = 0.00033755572
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5772804
Pold_max = 1.5768305
den_err = 0.00029177915
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5772970
Pold_max = 1.5769166
den_err = 0.00026590793
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5773113
Pold_max = 1.5769894
den_err = 0.00024389377
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5773235
Pold_max = 1.5770509
den_err = 0.00022424312
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5773339
Pold_max = 1.5771030
den_err = 0.00020661962
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5773427
Pold_max = 1.5771471
den_err = 0.00019074422
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5773500
Pold_max = 1.5771845
den_err = 0.00017638465
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5773561
Pold_max = 1.5772161
den_err = 0.00016334686
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5773610
Pold_max = 1.5772429
den_err = 0.00015146806
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5773650
Pold_max = 1.5772655
den_err = 0.00014061111
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5773681
Pold_max = 1.5772846
den_err = 0.00013065987
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5773705
Pold_max = 1.5773007
den_err = 0.00012151556
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5773723
Pold_max = 1.5773142
den_err = 0.00011309369
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5773735
Pold_max = 1.5773255
den_err = 0.00010532157
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5773743
Pold_max = 1.5773348
den_err = 9.8136370e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5773747
Pold_max = 1.5773426
den_err = 9.1483427e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5773747
Pold_max = 1.5773489
den_err = 8.5314933e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5773745
Pold_max = 1.5773541
den_err = 7.9588836e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5773740
Pold_max = 1.5773582
den_err = 7.4267944e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5773734
Pold_max = 1.5773615
den_err = 6.9319189e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5773726
Pold_max = 1.5773640
den_err = 6.4713019e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5773717
Pold_max = 1.5773659
den_err = 6.0422898e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5773706
Pold_max = 1.5773672
den_err = 5.6463685e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5773696
Pold_max = 1.5773681
den_err = 5.2881496e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5773684
Pold_max = 1.5773686
den_err = 4.9518369e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5773672
Pold_max = 1.5773688
den_err = 4.6361809e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5773660
Pold_max = 1.5773687
den_err = 4.3399943e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5773648
Pold_max = 1.5773684
den_err = 4.0621498e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5773636
Pold_max = 1.5773679
den_err = 3.8015775e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5773624
Pold_max = 1.5773673
den_err = 3.5572630e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5773612
Pold_max = 1.5773666
den_err = 3.3282448e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5773601
Pold_max = 1.5773657
den_err = 3.1136125e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5773589
Pold_max = 1.5773648
den_err = 2.9125044e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5773579
Pold_max = 1.5773639
den_err = 2.7241058e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5773568
Pold_max = 1.5773629
den_err = 2.5476468e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5773558
Pold_max = 1.5773619
den_err = 2.3824002e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5773548
Pold_max = 1.5773609
den_err = 2.2276796e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5773538
Pold_max = 1.5773598
den_err = 2.0828377e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5773529
Pold_max = 1.5773588
den_err = 1.9472642e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5773520
Pold_max = 1.5773578
den_err = 1.8203841e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5773512
Pold_max = 1.5773568
den_err = 1.7016559e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5773504
Pold_max = 1.5773559
den_err = 1.5905700e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5773496
Pold_max = 1.5773549
den_err = 1.4866468e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5773489
Pold_max = 1.5773540
den_err = 1.3894354e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5773482
Pold_max = 1.5773532
den_err = 1.2985121e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5773476
Pold_max = 1.5773523
den_err = 1.2134785e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5773470
Pold_max = 1.5773515
den_err = 1.1339606e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5773464
Pold_max = 1.5773507
den_err = 1.0596073e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5773458
Pold_max = 1.5773500
den_err = 9.9008881e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.6620000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1820000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -507.55989
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Excited states energies and forces, time = 2.8080000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -507.83361
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7930000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.445
actual force: n=  0 MOL[i].f[n]=  0.0233177312259
all forces: n= 

s=  0 force(s,n)=  (0.0301533704292-0j)
s=  1 force(s,n)=  (0.0233177312259-0j)
actual force: n=  1 MOL[i].f[n]=  0.00104694980852
all forces: n= 

s=  0 force(s,n)=  (-0.000795134768786-0j)
s=  1 force(s,n)=  (0.00104694980852-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0169058487131
all forces: n= 

s=  0 force(s,n)=  (-0.0270907603843-0j)
s=  1 force(s,n)=  (-0.0169058487131-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0381295342237
all forces: n= 

s=  0 force(s,n)=  (-0.0517939358529-0j)
s=  1 force(s,n)=  (-0.0381295342237-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0031901717868
all forces: n= 

s=  0 force(s,n)=  (-0.00806049128998-0j)
s=  1 force(s,n)=  (-0.0031901717868-0j)
actual force: n=  5 MOL[i].f[n]=  0.0246408142832
all forces: n= 

s=  0 force(s,n)=  (0.0204884331284-0j)
s=  1 force(s,n)=  (0.0246408142832-0j)
actual force: n=  6 MOL[i].f[n]=  -0.00103963458838
all forces: n= 

s=  0 force(s,n)=  (0.0459153261737-0j)
s=  1 force(s,n)=  (-0.00103963458838-0j)
actual force: n=  7 MOL[i].f[n]=  0.000970603352511
all forces: n= 

s=  0 force(s,n)=  (0.00703144267481-0j)
s=  1 force(s,n)=  (0.000970603352511-0j)
actual force: n=  8 MOL[i].f[n]=  0.00159681473423
all forces: n= 

s=  0 force(s,n)=  (-0.0068221046913-0j)
s=  1 force(s,n)=  (0.00159681473423-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0258484876245
all forces: n= 

s=  0 force(s,n)=  (-0.031708818463-0j)
s=  1 force(s,n)=  (-0.0258484876245-0j)
actual force: n=  10 MOL[i].f[n]=  0.0069606085452
all forces: n= 

s=  0 force(s,n)=  (0.0115598597528-0j)
s=  1 force(s,n)=  (0.0069606085452-0j)
actual force: n=  11 MOL[i].f[n]=  0.0351431384234
all forces: n= 

s=  0 force(s,n)=  (0.0501618087735-0j)
s=  1 force(s,n)=  (0.0351431384234-0j)
actual force: n=  12 MOL[i].f[n]=  0.0214174433116
all forces: n= 

s=  0 force(s,n)=  (0.0359432771116-0j)
s=  1 force(s,n)=  (0.0214174433116-0j)
actual force: n=  13 MOL[i].f[n]=  -0.00459826573066
all forces: n= 

s=  0 force(s,n)=  (-0.000123434301865-0j)
s=  1 force(s,n)=  (-0.00459826573066-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0275442912425
all forces: n= 

s=  0 force(s,n)=  (-0.0306435132852-0j)
s=  1 force(s,n)=  (-0.0275442912425-0j)
actual force: n=  15 MOL[i].f[n]=  0.00217667578434
all forces: n= 

s=  0 force(s,n)=  (-0.00825082509001-0j)
s=  1 force(s,n)=  (0.00217667578434-0j)
actual force: n=  16 MOL[i].f[n]=  -0.00256384473577
all forces: n= 

s=  0 force(s,n)=  (-0.00344620674465-0j)
s=  1 force(s,n)=  (-0.00256384473577-0j)
actual force: n=  17 MOL[i].f[n]=  -0.00825297509638
all forces: n= 

s=  0 force(s,n)=  (-0.000837011276445-0j)
s=  1 force(s,n)=  (-0.00825297509638-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0267540021937
all forces: n= 

s=  0 force(s,n)=  (-0.0261803857657-0j)
s=  1 force(s,n)=  (-0.0267540021937-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0102429731897
all forces: n= 

s=  0 force(s,n)=  (-0.0104929987092-0j)
s=  1 force(s,n)=  (-0.0102429731897-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00288879387671
all forces: n= 

s=  0 force(s,n)=  (-0.00381729338925-0j)
s=  1 force(s,n)=  (-0.00288879387671-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0064754740932
all forces: n= 

s=  0 force(s,n)=  (-0.0051236493562-0j)
s=  1 force(s,n)=  (-0.0064754740932-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0121548629232
all forces: n= 

s=  0 force(s,n)=  (-0.0120105399197-0j)
s=  1 force(s,n)=  (-0.0121548629232-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0234759710257
all forces: n= 

s=  0 force(s,n)=  (-0.023749957178-0j)
s=  1 force(s,n)=  (-0.0234759710257-0j)
actual force: n=  24 MOL[i].f[n]=  0.025310227974
all forces: n= 

s=  0 force(s,n)=  (0.0248458182527-0j)
s=  1 force(s,n)=  (0.025310227974-0j)
actual force: n=  25 MOL[i].f[n]=  0.00926305975825
all forces: n= 

s=  0 force(s,n)=  (0.00881047338677-0j)
s=  1 force(s,n)=  (0.00926305975825-0j)
actual force: n=  26 MOL[i].f[n]=  0.00260308067305
all forces: n= 

s=  0 force(s,n)=  (0.00176719522609-0j)
s=  1 force(s,n)=  (0.00260308067305-0j)
actual force: n=  27 MOL[i].f[n]=  0.00601558564742
all forces: n= 

s=  0 force(s,n)=  (0.00605371887831-0j)
s=  1 force(s,n)=  (0.00601558564742-0j)
actual force: n=  28 MOL[i].f[n]=  0.0122900063344
all forces: n= 

s=  0 force(s,n)=  (0.0121810309508-0j)
s=  1 force(s,n)=  (0.0122900063344-0j)
actual force: n=  29 MOL[i].f[n]=  0.0246013335971
all forces: n= 

s=  0 force(s,n)=  (0.0247148203799-0j)
s=  1 force(s,n)=  (0.0246013335971-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0179139590292
all forces: n= 

s=  0 force(s,n)=  (-0.0180120539423-0j)
s=  1 force(s,n)=  (-0.0179139590292-0j)
actual force: n=  31 MOL[i].f[n]=  0.00202214401683
all forces: n= 

s=  0 force(s,n)=  (0.00223852573489-0j)
s=  1 force(s,n)=  (0.00202214401683-0j)
actual force: n=  32 MOL[i].f[n]=  0.0193881412506
all forces: n= 

s=  0 force(s,n)=  (0.019469883061-0j)
s=  1 force(s,n)=  (0.0193881412506-0j)
actual force: n=  33 MOL[i].f[n]=  0.0605968642868
all forces: n= 

s=  0 force(s,n)=  (-0.0640021094097-0j)
s=  1 force(s,n)=  (0.0605968642868-0j)
actual force: n=  34 MOL[i].f[n]=  0.0825741889935
all forces: n= 

s=  0 force(s,n)=  (0.123812090049-0j)
s=  1 force(s,n)=  (0.0825741889935-0j)
actual force: n=  35 MOL[i].f[n]=  0.0545550012945
all forces: n= 

s=  0 force(s,n)=  (-0.0482970435104-0j)
s=  1 force(s,n)=  (0.0545550012945-0j)
actual force: n=  36 MOL[i].f[n]=  0.0161195931251
all forces: n= 

s=  0 force(s,n)=  (0.0336974512583-0j)
s=  1 force(s,n)=  (0.0161195931251-0j)
actual force: n=  37 MOL[i].f[n]=  -0.115695412348
all forces: n= 

s=  0 force(s,n)=  (-0.11837445565-0j)
s=  1 force(s,n)=  (-0.115695412348-0j)
actual force: n=  38 MOL[i].f[n]=  -0.023399125045
all forces: n= 

s=  0 force(s,n)=  (-0.0212395720017-0j)
s=  1 force(s,n)=  (-0.023399125045-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0772224015799
all forces: n= 

s=  0 force(s,n)=  (0.0665189858969-0j)
s=  1 force(s,n)=  (-0.0772224015799-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0734640927939
all forces: n= 

s=  0 force(s,n)=  (-0.126302374143-0j)
s=  1 force(s,n)=  (-0.0734640927939-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0326073230173
all forces: n= 

s=  0 force(s,n)=  (0.0458080222863-0j)
s=  1 force(s,n)=  (-0.0326073230173-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0123206486742
all forces: n= 

s=  0 force(s,n)=  (-0.0356898629997-0j)
s=  1 force(s,n)=  (-0.0123206486742-0j)
actual force: n=  43 MOL[i].f[n]=  0.102098870009
all forces: n= 

s=  0 force(s,n)=  (0.120759513062-0j)
s=  1 force(s,n)=  (0.102098870009-0j)
actual force: n=  44 MOL[i].f[n]=  0.017019557606
all forces: n= 

s=  0 force(s,n)=  (0.0230030255978-0j)
s=  1 force(s,n)=  (0.017019557606-0j)
actual force: n=  45 MOL[i].f[n]=  0.0396383666128
all forces: n= 

s=  0 force(s,n)=  (-0.0488492727929-0j)
s=  1 force(s,n)=  (0.0396383666128-0j)
actual force: n=  46 MOL[i].f[n]=  0.00327565073424
all forces: n= 

s=  0 force(s,n)=  (-0.00759857070206-0j)
s=  1 force(s,n)=  (0.00327565073424-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0421216906116
all forces: n= 

s=  0 force(s,n)=  (0.00482147084056-0j)
s=  1 force(s,n)=  (-0.0421216906116-0j)
actual force: n=  48 MOL[i].f[n]=  -0.00351562219031
all forces: n= 

s=  0 force(s,n)=  (0.053889908516-0j)
s=  1 force(s,n)=  (-0.00351562219031-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00391149707856
all forces: n= 

s=  0 force(s,n)=  (0.00534615431265-0j)
s=  1 force(s,n)=  (-0.00391149707856-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0214009161498
all forces: n= 

s=  0 force(s,n)=  (-0.0181572041259-0j)
s=  1 force(s,n)=  (-0.0214009161498-0j)
actual force: n=  51 MOL[i].f[n]=  0.0242648064245
all forces: n= 

s=  0 force(s,n)=  (0.0323111741537-0j)
s=  1 force(s,n)=  (0.0242648064245-0j)
actual force: n=  52 MOL[i].f[n]=  0.00320672554491
all forces: n= 

s=  0 force(s,n)=  (-0.00804035564501-0j)
s=  1 force(s,n)=  (0.00320672554491-0j)
actual force: n=  53 MOL[i].f[n]=  0.00456367666247
all forces: n= 

s=  0 force(s,n)=  (-0.0489032628019-0j)
s=  1 force(s,n)=  (0.00456367666247-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0198679414384
all forces: n= 

s=  0 force(s,n)=  (-0.0311670212245-0j)
s=  1 force(s,n)=  (-0.0198679414384-0j)
actual force: n=  55 MOL[i].f[n]=  -0.00955094609033
all forces: n= 

s=  0 force(s,n)=  (0.000501711559484-0j)
s=  1 force(s,n)=  (-0.00955094609033-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0168737492447
all forces: n= 

s=  0 force(s,n)=  (0.0230958402428-0j)
s=  1 force(s,n)=  (-0.0168737492447-0j)
actual force: n=  57 MOL[i].f[n]=  0.00722531852209
all forces: n= 

s=  0 force(s,n)=  (0.00557580154895-0j)
s=  1 force(s,n)=  (0.00722531852209-0j)
actual force: n=  58 MOL[i].f[n]=  0.00868428169315
all forces: n= 

s=  0 force(s,n)=  (0.00880670967897-0j)
s=  1 force(s,n)=  (0.00868428169315-0j)
actual force: n=  59 MOL[i].f[n]=  0.0243040345101
all forces: n= 

s=  0 force(s,n)=  (0.0253094272744-0j)
s=  1 force(s,n)=  (0.0243040345101-0j)
actual force: n=  60 MOL[i].f[n]=  0.0176712098482
all forces: n= 

s=  0 force(s,n)=  (-0.0378927881811-0j)
s=  1 force(s,n)=  (0.0176712098482-0j)
actual force: n=  61 MOL[i].f[n]=  0.0086866802178
all forces: n= 

s=  0 force(s,n)=  (5.27355962088e-05-0j)
s=  1 force(s,n)=  (0.0086866802178-0j)
actual force: n=  62 MOL[i].f[n]=  0.0222338150069
all forces: n= 

s=  0 force(s,n)=  (0.0294834262259-0j)
s=  1 force(s,n)=  (0.0222338150069-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0256210848629
all forces: n= 

s=  0 force(s,n)=  (-0.02536840813-0j)
s=  1 force(s,n)=  (-0.0256210848629-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00550847247559
all forces: n= 

s=  0 force(s,n)=  (-0.00614158595895-0j)
s=  1 force(s,n)=  (-0.00550847247559-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00404363772863
all forces: n= 

s=  0 force(s,n)=  (-0.00300965009259-0j)
s=  1 force(s,n)=  (-0.00404363772863-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0270812262736
all forces: n= 

s=  0 force(s,n)=  (0.0108354212519-0j)
s=  1 force(s,n)=  (-0.0270812262736-0j)
actual force: n=  67 MOL[i].f[n]=  0.00273025253409
all forces: n= 

s=  0 force(s,n)=  (0.00365022570797-0j)
s=  1 force(s,n)=  (0.00273025253409-0j)
actual force: n=  68 MOL[i].f[n]=  0.0287611335397
all forces: n= 

s=  0 force(s,n)=  (0.0042823453732-0j)
s=  1 force(s,n)=  (0.0287611335397-0j)
actual force: n=  69 MOL[i].f[n]=  0.0271630862871
all forces: n= 

s=  0 force(s,n)=  (0.0269743037308-0j)
s=  1 force(s,n)=  (0.0271630862871-0j)
actual force: n=  70 MOL[i].f[n]=  0.00658271854743
all forces: n= 

s=  0 force(s,n)=  (0.00701230676385-0j)
s=  1 force(s,n)=  (0.00658271854743-0j)
actual force: n=  71 MOL[i].f[n]=  0.00440556144159
all forces: n= 

s=  0 force(s,n)=  (0.00545028255528-0j)
s=  1 force(s,n)=  (0.00440556144159-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00646969187024
all forces: n= 

s=  0 force(s,n)=  (-0.00666426314433-0j)
s=  1 force(s,n)=  (-0.00646969187024-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00804682664002
all forces: n= 

s=  0 force(s,n)=  (-0.00846355607996-0j)
s=  1 force(s,n)=  (-0.00804682664002-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0257164868014
all forces: n= 

s=  0 force(s,n)=  (-0.0261269155768-0j)
s=  1 force(s,n)=  (-0.0257164868014-0j)
actual force: n=  75 MOL[i].f[n]=  0.0173427995923
all forces: n= 

s=  0 force(s,n)=  (0.0179888371499-0j)
s=  1 force(s,n)=  (0.0173427995923-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0014653742971
all forces: n= 

s=  0 force(s,n)=  (-0.00191307531736-0j)
s=  1 force(s,n)=  (-0.0014653742971-0j)
actual force: n=  77 MOL[i].f[n]=  -0.01858529447
all forces: n= 

s=  0 force(s,n)=  (-0.0191616926512-0j)
s=  1 force(s,n)=  (-0.01858529447-0j)
half  5.04499409653 3.0525031024 -0.0381295342237 -113.40088505
end  5.04499409653 2.67120776016 -0.0381295342237 0.0434266715135
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.04499409653 2.67120776016 -0.0381295342237
n= 0 D(0,1,n)=  18.8837622956
n= 1 D(0,1,n)=  1.25125401692
n= 2 D(0,1,n)=  5.67540876888
n= 3 D(0,1,n)=  3.10610806184
n= 4 D(0,1,n)=  0.980143447072
n= 5 D(0,1,n)=  2.50621518933
n= 6 D(0,1,n)=  -6.6204757076
n= 7 D(0,1,n)=  16.2971782822
n= 8 D(0,1,n)=  4.02836062568
n= 9 D(0,1,n)=  12.3052085464
n= 10 D(0,1,n)=  3.83356235395
n= 11 D(0,1,n)=  39.0214125026
n= 12 D(0,1,n)=  3.60557973267
n= 13 D(0,1,n)=  -8.08286784954
n= 14 D(0,1,n)=  -38.5267636377
n= 15 D(0,1,n)=  -27.5200726546
n= 16 D(0,1,n)=  -9.05630027912
n= 17 D(0,1,n)=  2.8075550446
n= 18 D(0,1,n)=  -7.3781781452
n= 19 D(0,1,n)=  -1.7504112719
n= 20 D(0,1,n)=  -3.66140580316
n= 21 D(0,1,n)=  -5.13581405685
n= 22 D(0,1,n)=  -3.64568534661
n= 23 D(0,1,n)=  -6.43322538953
n= 24 D(0,1,n)=  3.42763493917
n= 25 D(0,1,n)=  0.22070883204
n= 26 D(0,1,n)=  -1.00579295214
n= 27 D(0,1,n)=  6.75935880087
n= 28 D(0,1,n)=  4.60778656761
n= 29 D(0,1,n)=  3.80256207008
n= 30 D(0,1,n)=  -1.05304766727
n= 31 D(0,1,n)=  -0.806507147806
n= 32 D(0,1,n)=  -1.11724417736
n= 33 D(0,1,n)=  7.27481217338
n= 34 D(0,1,n)=  4.77187635202
n= 35 D(0,1,n)=  -10.273061487
n= 36 D(0,1,n)=  -2.31233051702
n= 37 D(0,1,n)=  2.49821524263
n= 38 D(0,1,n)=  2.86450582949
n= 39 D(0,1,n)=  -20.3939022588
n= 40 D(0,1,n)=  -4.91812423044
n= 41 D(0,1,n)=  -7.91051890671
n= 42 D(0,1,n)=  -0.229424952232
n= 43 D(0,1,n)=  -0.625945001523
n= 44 D(0,1,n)=  -0.153655798242
n= 45 D(0,1,n)=  14.9308317913
n= 46 D(0,1,n)=  -4.08210498127
n= 47 D(0,1,n)=  18.1950198056
n= 48 D(0,1,n)=  -11.7678363994
n= 49 D(0,1,n)=  13.6158318532
n= 50 D(0,1,n)=  -4.70272033227
n= 51 D(0,1,n)=  3.2186495025
n= 52 D(0,1,n)=  0.999515169717
n= 53 D(0,1,n)=  1.8088155211
n= 54 D(0,1,n)=  -14.9477090406
n= 55 D(0,1,n)=  -9.68325048644
n= 56 D(0,1,n)=  -3.47693345737
n= 57 D(0,1,n)=  -1.02762428951
n= 58 D(0,1,n)=  -9.37302592437
n= 59 D(0,1,n)=  16.2731812092
n= 60 D(0,1,n)=  -3.36487008372
n= 61 D(0,1,n)=  -2.95818982919
n= 62 D(0,1,n)=  0.427841998889
n= 63 D(0,1,n)=  -3.25354664396
n= 64 D(0,1,n)=  -0.646196844257
n= 65 D(0,1,n)=  -3.12620072455
n= 66 D(0,1,n)=  5.90790467654
n= 67 D(0,1,n)=  1.84956986283
n= 68 D(0,1,n)=  -18.161228467
n= 69 D(0,1,n)=  25.3827737916
n= 70 D(0,1,n)=  5.48036635024
n= 71 D(0,1,n)=  2.29768755682
n= 72 D(0,1,n)=  -0.108084829334
n= 73 D(0,1,n)=  -0.243056817823
n= 74 D(0,1,n)=  0.204643583769
n= 75 D(0,1,n)=  0.310292934256
n= 76 D(0,1,n)=  -0.534342320154
n= 77 D(0,1,n)=  -1.36445857297
v=  [-0.00012189966973024109, -6.8809888140206508e-06, 8.710635958054961e-05, 0.00010458921589102595, -1.4051996522504712e-05, -8.138577450057173e-05, -0.00053086591717928851, 3.662297866067108e-05, 0.00040496186658644715, 9.4402959046664805e-05, -8.1351981352212604e-06, -8.0339024465481227e-05, -7.6976802214232274e-05, 1.8996418122460307e-06, 9.4204773609505836e-05, 1.973459915459101e-05, 5.0728219671190764e-06, -1.2583424659695303e-05, -0.00013206059816583531, -3.5685906404762489e-06, 5.5565021271807172e-05, -8.5976631182334851e-05, 8.9512319652212363e-06, -2.6783408037537885e-05, 5.9972549969709809e-05, 2.181046337162179e-05, -7.6170521732997255e-06, -1.8945539369429747e-05, 5.5572323515911464e-05, 7.2413033414479611e-05, 2.0886752509458486e-05, -1.9752524280473507e-05, -1.8735821955089003e-05, 0.00092172110803845895, -0.00035233148871115715, 0.00039023210540089582, -0.00064046402495056233, -0.0010595692326557074, 5.1943771462305409e-05, -0.00095730139183322226, 0.00035865135664154879, -0.00035792897844424086, 0.00076028738412138466, 0.0007726280624141134, -0.00015570491055659223, 0.00060977517950706536, -2.472575143930763e-05, -0.0004689576178067806, -0.00018465905863748321, 1.5426988422475491e-05, 8.147720779386792e-05, -0.00010060243025806837, 1.7290645244283468e-05, 0.00014684077564500292, 0.00013316394187974621, -9.849931994684097e-06, -0.00013081011487099282, 0.00011654752631134628, -2.6380142369558798e-05, 6.4371231053471234e-06, 0.00015077636880572495, 8.1822370523238922e-06, -0.00010185176447240175, -6.6963583868501035e-05, 2.427713003862846e-05, -5.6466803966260142e-06, -6.7415632467695665e-05, -6.6802789963853245e-06, 3.3877857924814877e-05, 0.0001314122179292989, -2.2305890911108749e-05, -4.1193165873447624e-05, 1.6851429844425951e-05, -3.8411941928901456e-05, -7.1528247820475387e-05, -2.4869007318436962e-05, 3.0062222417796001e-05, 1.916067357291213e-05]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999725
Pold_max = 1.9992806
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9992806
den_err = 1.9963691
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999902
Pold_max = 1.9999725
den_err = 1.9999100
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999917
Pold_max = 1.9999902
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999967
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999917
Pold_max = 1.9999917
den_err = 1.9999967
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999752
Pold_max = 1.9999997
den_err = 0.39999933
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999099
Pold_max = 1.6005687
den_err = 0.31999343
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9319072
Pold_max = 1.5251160
den_err = 0.25598065
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6757849
Pold_max = 1.4518942
den_err = 0.19045576
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6467478
Pold_max = 1.3973590
den_err = 0.12721699
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.6270222
Pold_max = 1.3415242
den_err = 0.10249223
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.6136638
Pold_max = 1.3394328
den_err = 0.082929597
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.6045890
Pold_max = 1.3969507
den_err = 0.066866554
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5983954
Pold_max = 1.4402933
den_err = 0.053814289
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5941528
Pold_max = 1.4731524
den_err = 0.043263681
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5912427
Pold_max = 1.4982010
den_err = 0.034759346
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5892501
Pold_max = 1.5173914
den_err = 0.027915462
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5878934
Pold_max = 1.5321617
den_err = 0.022413043
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5869795
Pold_max = 1.5435793
den_err = 0.017991638
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5863746
Pold_max = 1.5524422
den_err = 0.014440042
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5859854
Pold_max = 1.5593496
den_err = 0.011587670
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5857461
Pold_max = 1.5647546
den_err = 0.0092970784
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5856106
Pold_max = 1.5690008
den_err = 0.0074576885
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5855459
Pold_max = 1.5723498
den_err = 0.0059806223
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5855289
Pold_max = 1.5750020
den_err = 0.0047944848
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5855431
Pold_max = 1.5771108
den_err = 0.0038419461
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5855770
Pold_max = 1.5787944
den_err = 0.0030769807
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5856223
Pold_max = 1.5801441
den_err = 0.0025311868
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5856736
Pold_max = 1.5812307
den_err = 0.0021258946
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5857269
Pold_max = 1.5821090
den_err = 0.0017856757
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5857797
Pold_max = 1.5828220
den_err = 0.0015000704
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5858303
Pold_max = 1.5834029
den_err = 0.0012602934
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5858777
Pold_max = 1.5838783
den_err = 0.0010589698
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5859213
Pold_max = 1.5842687
den_err = 0.00088991073
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5859609
Pold_max = 1.5845905
den_err = 0.00074792434
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5859965
Pold_max = 1.5848567
den_err = 0.00062865581
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5860281
Pold_max = 1.5850775
den_err = 0.00052947194
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5860559
Pold_max = 1.5852613
den_err = 0.00045567696
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5860802
Pold_max = 1.5854147
den_err = 0.00039300066
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5861013
Pold_max = 1.5855429
den_err = 0.00033955291
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5861194
Pold_max = 1.5856504
den_err = 0.00030929773
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5861348
Pold_max = 1.5857405
den_err = 0.00028334393
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5861478
Pold_max = 1.5858163
den_err = 0.00026025714
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5861587
Pold_max = 1.5858800
den_err = 0.00023961875
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5861677
Pold_max = 1.5859336
den_err = 0.00022108242
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5861751
Pold_max = 1.5859786
den_err = 0.00020436071
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5861809
Pold_max = 1.5860164
den_err = 0.00018921425
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5861855
Pold_max = 1.5860482
den_err = 0.00017544294
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5861890
Pold_max = 1.5860747
den_err = 0.00016287885
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5861915
Pold_max = 1.5860969
den_err = 0.00015138038
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5861932
Pold_max = 1.5861153
den_err = 0.00014082759
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5861942
Pold_max = 1.5861305
den_err = 0.00013111836
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5861945
Pold_max = 1.5861431
den_err = 0.00012216529
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5861944
Pold_max = 1.5861533
den_err = 0.00011389314
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5861938
Pold_max = 1.5861615
den_err = 0.00010623680
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5861929
Pold_max = 1.5861681
den_err = 9.9139587e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5861917
Pold_max = 1.5861733
den_err = 9.2551881e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5861903
Pold_max = 1.5861772
den_err = 8.6429994e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5861887
Pold_max = 1.5861801
den_err = 8.1033564e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5861869
Pold_max = 1.5861821
den_err = 7.6012346e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5861850
Pold_max = 1.5861834
den_err = 7.1290509e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5861831
Pold_max = 1.5861841
den_err = 6.6851290e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5861811
Pold_max = 1.5861843
den_err = 6.2678808e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5861790
Pold_max = 1.5861841
den_err = 5.8758000e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5861770
Pold_max = 1.5861835
den_err = 5.5074585e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5861750
Pold_max = 1.5861826
den_err = 5.1615014e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5861729
Pold_max = 1.5861815
den_err = 4.8366440e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5861709
Pold_max = 1.5861802
den_err = 4.5316682e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5861690
Pold_max = 1.5861787
den_err = 4.2454196e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5861671
Pold_max = 1.5861772
den_err = 3.9768045e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5861652
Pold_max = 1.5861755
den_err = 3.7247873e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5861634
Pold_max = 1.5861738
den_err = 3.4883879e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5861617
Pold_max = 1.5861721
den_err = 3.2666791e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5861600
Pold_max = 1.5861704
den_err = 3.0587844e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5861584
Pold_max = 1.5861687
den_err = 2.8638754e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5861569
Pold_max = 1.5861669
den_err = 2.6811699e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5861554
Pold_max = 1.5861652
den_err = 2.5099295e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5861540
Pold_max = 1.5861636
den_err = 2.3494575e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5861526
Pold_max = 1.5861619
den_err = 2.1990969e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5861514
Pold_max = 1.5861603
den_err = 2.0582285e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5861501
Pold_max = 1.5861588
den_err = 1.9262690e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5861490
Pold_max = 1.5861573
den_err = 1.8026688e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5861479
Pold_max = 1.5861559
den_err = 1.6869108e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5861468
Pold_max = 1.5861545
den_err = 1.5785084e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5861458
Pold_max = 1.5861532
den_err = 1.4770038e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5861449
Pold_max = 1.5861519
den_err = 1.3819665e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5861440
Pold_max = 1.5861507
den_err = 1.2929920e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5861431
Pold_max = 1.5861495
den_err = 1.2097001e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5861424
Pold_max = 1.5861484
den_err = 1.1317336e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5861416
Pold_max = 1.5861474
den_err = 1.0587572e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5861409
Pold_max = 1.5861464
den_err = 9.9045594e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.8810000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.3690000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -507.87463
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.1050000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -508.13774
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 2.7930000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  15.148
actual force: n=  0 MOL[i].f[n]=  0.0277205336832
all forces: n= 

s=  0 force(s,n)=  (0.0338833365234-0j)
s=  1 force(s,n)=  (0.0277205336832-0j)
actual force: n=  1 MOL[i].f[n]=  -0.000952752772712
all forces: n= 

s=  0 force(s,n)=  (-0.00139493973245-0j)
s=  1 force(s,n)=  (-0.000952752772712-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0257239283932
all forces: n= 

s=  0 force(s,n)=  (-0.0319067550595-0j)
s=  1 force(s,n)=  (-0.0257239283932-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0562476629034
all forces: n= 

s=  0 force(s,n)=  (-0.0644902674581-0j)
s=  1 force(s,n)=  (-0.0562476629034-0j)
actual force: n=  4 MOL[i].f[n]=  -0.00700244174499
all forces: n= 

s=  0 force(s,n)=  (-0.0103412493284-0j)
s=  1 force(s,n)=  (-0.00700244174499-0j)
actual force: n=  5 MOL[i].f[n]=  0.0286623178075
all forces: n= 

s=  0 force(s,n)=  (0.0242457560723-0j)
s=  1 force(s,n)=  (0.0286623178075-0j)
actual force: n=  6 MOL[i].f[n]=  0.0276636204427
all forces: n= 

s=  0 force(s,n)=  (0.0697247464613-0j)
s=  1 force(s,n)=  (0.0276636204427-0j)
actual force: n=  7 MOL[i].f[n]=  -0.000907401675314
all forces: n= 

s=  0 force(s,n)=  (0.00557830365347-0j)
s=  1 force(s,n)=  (-0.000907401675314-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0229970492681
all forces: n= 

s=  0 force(s,n)=  (-0.0274550307116-0j)
s=  1 force(s,n)=  (-0.0229970492681-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0303352977661
all forces: n= 

s=  0 force(s,n)=  (-0.0358642217803-0j)
s=  1 force(s,n)=  (-0.0303352977661-0j)
actual force: n=  10 MOL[i].f[n]=  0.0121579251269
all forces: n= 

s=  0 force(s,n)=  (0.0148260694766-0j)
s=  1 force(s,n)=  (0.0121579251269-0j)
actual force: n=  11 MOL[i].f[n]=  0.0501570812237
all forces: n= 

s=  0 force(s,n)=  (0.0605032774299-0j)
s=  1 force(s,n)=  (0.0501570812237-0j)
actual force: n=  12 MOL[i].f[n]=  0.0322691780676
all forces: n= 

s=  0 force(s,n)=  (0.0416562718-0j)
s=  1 force(s,n)=  (0.0322691780676-0j)
actual force: n=  13 MOL[i].f[n]=  -0.00256873083114
all forces: n= 

s=  0 force(s,n)=  (0.000483110737137-0j)
s=  1 force(s,n)=  (-0.00256873083114-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0322186448673
all forces: n= 

s=  0 force(s,n)=  (-0.0344205567915-0j)
s=  1 force(s,n)=  (-0.0322186448673-0j)
actual force: n=  15 MOL[i].f[n]=  -0.00300037398306
all forces: n= 

s=  0 force(s,n)=  (-0.00992735139239-0j)
s=  1 force(s,n)=  (-0.00300037398306-0j)
actual force: n=  16 MOL[i].f[n]=  -0.00314723158962
all forces: n= 

s=  0 force(s,n)=  (-0.00390550416874-0j)
s=  1 force(s,n)=  (-0.00314723158962-0j)
actual force: n=  17 MOL[i].f[n]=  -0.00516318198251
all forces: n= 

s=  0 force(s,n)=  (-0.000358357661595-0j)
s=  1 force(s,n)=  (-0.00516318198251-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0264663567984
all forces: n= 

s=  0 force(s,n)=  (-0.0258245956523-0j)
s=  1 force(s,n)=  (-0.0264663567984-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0101944314846
all forces: n= 

s=  0 force(s,n)=  (-0.0103843872006-0j)
s=  1 force(s,n)=  (-0.0101944314846-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00286696042798
all forces: n= 

s=  0 force(s,n)=  (-0.00376674706313-0j)
s=  1 force(s,n)=  (-0.00286696042798-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00614479306975
all forces: n= 

s=  0 force(s,n)=  (-0.00476050083882-0j)
s=  1 force(s,n)=  (-0.00614479306975-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0123012104234
all forces: n= 

s=  0 force(s,n)=  (-0.0120903058538-0j)
s=  1 force(s,n)=  (-0.0123012104234-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0236343999906
all forces: n= 

s=  0 force(s,n)=  (-0.0238496258924-0j)
s=  1 force(s,n)=  (-0.0236343999906-0j)
actual force: n=  24 MOL[i].f[n]=  0.0253261759976
all forces: n= 

s=  0 force(s,n)=  (0.0247943249543-0j)
s=  1 force(s,n)=  (0.0253261759976-0j)
actual force: n=  25 MOL[i].f[n]=  0.00903442998592
all forces: n= 

s=  0 force(s,n)=  (0.00854600439067-0j)
s=  1 force(s,n)=  (0.00903442998592-0j)
actual force: n=  26 MOL[i].f[n]=  0.00236647639266
all forces: n= 

s=  0 force(s,n)=  (0.00145361254507-0j)
s=  1 force(s,n)=  (0.00236647639266-0j)
actual force: n=  27 MOL[i].f[n]=  0.00586406915544
all forces: n= 

s=  0 force(s,n)=  (0.00587180752459-0j)
s=  1 force(s,n)=  (0.00586406915544-0j)
actual force: n=  28 MOL[i].f[n]=  0.0120860636568
all forces: n= 

s=  0 force(s,n)=  (0.011961889071-0j)
s=  1 force(s,n)=  (0.0120860636568-0j)
actual force: n=  29 MOL[i].f[n]=  0.024441447209
all forces: n= 

s=  0 force(s,n)=  (0.0244943496191-0j)
s=  1 force(s,n)=  (0.024441447209-0j)
actual force: n=  30 MOL[i].f[n]=  -0.018134937702
all forces: n= 

s=  0 force(s,n)=  (-0.0181571297141-0j)
s=  1 force(s,n)=  (-0.018134937702-0j)
actual force: n=  31 MOL[i].f[n]=  0.00210365809677
all forces: n= 

s=  0 force(s,n)=  (0.00227933578902-0j)
s=  1 force(s,n)=  (0.00210365809677-0j)
actual force: n=  32 MOL[i].f[n]=  0.019652083496
all forces: n= 

s=  0 force(s,n)=  (0.0196681349099-0j)
s=  1 force(s,n)=  (0.019652083496-0j)
actual force: n=  33 MOL[i].f[n]=  0.0286502718697
all forces: n= 

s=  0 force(s,n)=  (-0.0941167523621-0j)
s=  1 force(s,n)=  (0.0286502718697-0j)
actual force: n=  34 MOL[i].f[n]=  0.102100566838
all forces: n= 

s=  0 force(s,n)=  (0.143423660502-0j)
s=  1 force(s,n)=  (0.102100566838-0j)
actual force: n=  35 MOL[i].f[n]=  0.0331942718492
all forces: n= 

s=  0 force(s,n)=  (-0.0760105132412-0j)
s=  1 force(s,n)=  (0.0331942718492-0j)
actual force: n=  36 MOL[i].f[n]=  0.0172947342095
all forces: n= 

s=  0 force(s,n)=  (0.0341691666452-0j)
s=  1 force(s,n)=  (0.0172947342095-0j)
actual force: n=  37 MOL[i].f[n]=  -0.112007041256
all forces: n= 

s=  0 force(s,n)=  (-0.112725663092-0j)
s=  1 force(s,n)=  (-0.112007041256-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0235757110171
all forces: n= 

s=  0 force(s,n)=  (-0.0206604752691-0j)
s=  1 force(s,n)=  (-0.0235757110171-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0475782182157
all forces: n= 

s=  0 force(s,n)=  (0.0997108363262-0j)
s=  1 force(s,n)=  (-0.0475782182157-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0929196712049
all forces: n= 

s=  0 force(s,n)=  (-0.149016291852-0j)
s=  1 force(s,n)=  (-0.0929196712049-0j)
actual force: n=  41 MOL[i].f[n]=  -0.00758183801677
all forces: n= 

s=  0 force(s,n)=  (0.0706888452597-0j)
s=  1 force(s,n)=  (-0.00758183801677-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0124454945371
all forces: n= 

s=  0 force(s,n)=  (-0.0370981758638-0j)
s=  1 force(s,n)=  (-0.0124454945371-0j)
actual force: n=  43 MOL[i].f[n]=  0.0979163315341
all forces: n= 

s=  0 force(s,n)=  (0.118529859044-0j)
s=  1 force(s,n)=  (0.0979163315341-0j)
actual force: n=  44 MOL[i].f[n]=  0.0158250981253
all forces: n= 

s=  0 force(s,n)=  (0.0233006194627-0j)
s=  1 force(s,n)=  (0.0158250981253-0j)
actual force: n=  45 MOL[i].f[n]=  0.0166308420946
all forces: n= 

s=  0 force(s,n)=  (-0.0771429776924-0j)
s=  1 force(s,n)=  (0.0166308420946-0j)
actual force: n=  46 MOL[i].f[n]=  0.00551314590105
all forces: n= 

s=  0 force(s,n)=  (-0.00631843403808-0j)
s=  1 force(s,n)=  (0.00551314590105-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0245575884763
all forces: n= 

s=  0 force(s,n)=  (0.0289856227885-0j)
s=  1 force(s,n)=  (-0.0245575884763-0j)
actual force: n=  48 MOL[i].f[n]=  0.00886933959309
all forces: n= 

s=  0 force(s,n)=  (0.0709896554714-0j)
s=  1 force(s,n)=  (0.00886933959309-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00280278925053
all forces: n= 

s=  0 force(s,n)=  (0.00724364326538-0j)
s=  1 force(s,n)=  (-0.00280278925053-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0250739651507
all forces: n= 

s=  0 force(s,n)=  (-0.0225578956223-0j)
s=  1 force(s,n)=  (-0.0250739651507-0j)
actual force: n=  51 MOL[i].f[n]=  0.0291041056589
all forces: n= 

s=  0 force(s,n)=  (0.0376274794409-0j)
s=  1 force(s,n)=  (0.0291041056589-0j)
actual force: n=  52 MOL[i].f[n]=  0.00103323239712
all forces: n= 

s=  0 force(s,n)=  (-0.0111729396763-0j)
s=  1 force(s,n)=  (0.00103323239712-0j)
actual force: n=  53 MOL[i].f[n]=  -0.00486046718297
all forces: n= 

s=  0 force(s,n)=  (-0.0632922376265-0j)
s=  1 force(s,n)=  (-0.00486046718297-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0242900144766
all forces: n= 

s=  0 force(s,n)=  (-0.036186022544-0j)
s=  1 force(s,n)=  (-0.0242900144766-0j)
actual force: n=  55 MOL[i].f[n]=  -0.00947255337926
all forces: n= 

s=  0 force(s,n)=  (0.00150846546154-0j)
s=  1 force(s,n)=  (-0.00947255337926-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0128015461218
all forces: n= 

s=  0 force(s,n)=  (0.0306158096852-0j)
s=  1 force(s,n)=  (-0.0128015461218-0j)
actual force: n=  57 MOL[i].f[n]=  0.00671772343782
all forces: n= 

s=  0 force(s,n)=  (0.00505449136889-0j)
s=  1 force(s,n)=  (0.00671772343782-0j)
actual force: n=  58 MOL[i].f[n]=  0.00879482055029
all forces: n= 

s=  0 force(s,n)=  (0.00887646923592-0j)
s=  1 force(s,n)=  (0.00879482055029-0j)
actual force: n=  59 MOL[i].f[n]=  0.0242742526927
all forces: n= 

s=  0 force(s,n)=  (0.0253507702816-0j)
s=  1 force(s,n)=  (0.0242742526927-0j)
actual force: n=  60 MOL[i].f[n]=  0.0119077791229
all forces: n= 

s=  0 force(s,n)=  (-0.0476474324127-0j)
s=  1 force(s,n)=  (0.0119077791229-0j)
actual force: n=  61 MOL[i].f[n]=  0.0082136196901
all forces: n= 

s=  0 force(s,n)=  (-0.000769531508616-0j)
s=  1 force(s,n)=  (0.0082136196901-0j)
actual force: n=  62 MOL[i].f[n]=  0.0261853401712
all forces: n= 

s=  0 force(s,n)=  (0.0343588818253-0j)
s=  1 force(s,n)=  (0.0261853401712-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0253599712038
all forces: n= 

s=  0 force(s,n)=  (-0.0251641296349-0j)
s=  1 force(s,n)=  (-0.0253599712038-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0052761306178
all forces: n= 

s=  0 force(s,n)=  (-0.005962921227-0j)
s=  1 force(s,n)=  (-0.0052761306178-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00365649724144
all forces: n= 

s=  0 force(s,n)=  (-0.00253787763251-0j)
s=  1 force(s,n)=  (-0.00365649724144-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0256483046159
all forces: n= 

s=  0 force(s,n)=  (0.0149336365955-0j)
s=  1 force(s,n)=  (-0.0256483046159-0j)
actual force: n=  67 MOL[i].f[n]=  0.00334628190054
all forces: n= 

s=  0 force(s,n)=  (0.00410977892461-0j)
s=  1 force(s,n)=  (0.00334628190054-0j)
actual force: n=  68 MOL[i].f[n]=  0.0295040811098
all forces: n= 

s=  0 force(s,n)=  (0.00268831045086-0j)
s=  1 force(s,n)=  (0.0295040811098-0j)
actual force: n=  69 MOL[i].f[n]=  0.0267169619109
all forces: n= 

s=  0 force(s,n)=  (0.0265606422794-0j)
s=  1 force(s,n)=  (0.0267169619109-0j)
actual force: n=  70 MOL[i].f[n]=  0.00650491251299
all forces: n= 

s=  0 force(s,n)=  (0.00692804284114-0j)
s=  1 force(s,n)=  (0.00650491251299-0j)
actual force: n=  71 MOL[i].f[n]=  0.00425663437047
all forces: n= 

s=  0 force(s,n)=  (0.00532452885338-0j)
s=  1 force(s,n)=  (0.00425663437047-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00618162851676
all forces: n= 

s=  0 force(s,n)=  (-0.0063951093562-0j)
s=  1 force(s,n)=  (-0.00618162851676-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00776602521491
all forces: n= 

s=  0 force(s,n)=  (-0.00827831521009-0j)
s=  1 force(s,n)=  (-0.00776602521491-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0254177509566
all forces: n= 

s=  0 force(s,n)=  (-0.0258470681343-0j)
s=  1 force(s,n)=  (-0.0254177509566-0j)
actual force: n=  75 MOL[i].f[n]=  0.0170977185446
all forces: n= 

s=  0 force(s,n)=  (0.0177982713111-0j)
s=  1 force(s,n)=  (0.0170977185446-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00148657674471
all forces: n= 

s=  0 force(s,n)=  (-0.00193414950379-0j)
s=  1 force(s,n)=  (-0.00148657674471-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0183895553542
all forces: n= 

s=  0 force(s,n)=  (-0.0190153784778-0j)
s=  1 force(s,n)=  (-0.0183895553542-0j)
half  5.04708588085 2.28991241792 -0.0562476629034 -113.406011223
end  5.04708588085 1.72743578889 -0.0562476629034 0.048306473881
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.04708588085 1.72743578889 -0.0562476629034
n= 0 D(0,1,n)=  -3.61685655593
n= 1 D(0,1,n)=  3.29763570159
n= 2 D(0,1,n)=  12.800120918
n= 3 D(0,1,n)=  2.6630323406
n= 4 D(0,1,n)=  1.83933634947
n= 5 D(0,1,n)=  -8.85232077089
n= 6 D(0,1,n)=  1.26011315039
n= 7 D(0,1,n)=  8.33660083739
n= 8 D(0,1,n)=  -8.40341811227
n= 9 D(0,1,n)=  12.6073848317
n= 10 D(0,1,n)=  -0.541767500442
n= 11 D(0,1,n)=  35.095444908
n= 12 D(0,1,n)=  -11.2946891951
n= 13 D(0,1,n)=  -19.5885269668
n= 14 D(0,1,n)=  -31.7960032145
n= 15 D(0,1,n)=  9.06312311029
n= 16 D(0,1,n)=  8.27968187606
n= 17 D(0,1,n)=  -0.899808704445
n= 18 D(0,1,n)=  -5.18872981008
n= 19 D(0,1,n)=  -3.45147546327
n= 20 D(0,1,n)=  1.43747390503
n= 21 D(0,1,n)=  -2.49353825235
n= 22 D(0,1,n)=  -6.32200027212
n= 23 D(0,1,n)=  -4.17741301535
n= 24 D(0,1,n)=  2.58967143103
n= 25 D(0,1,n)=  0.0511826522579
n= 26 D(0,1,n)=  -1.03223085719
n= 27 D(0,1,n)=  1.89780402973
n= 28 D(0,1,n)=  1.57851464832
n= 29 D(0,1,n)=  1.28240768948
n= 30 D(0,1,n)=  -0.0283764064407
n= 31 D(0,1,n)=  0.137900099841
n= 32 D(0,1,n)=  -0.145214310971
n= 33 D(0,1,n)=  -11.6444288687
n= 34 D(0,1,n)=  10.2934006613
n= 35 D(0,1,n)=  2.29549534302
n= 36 D(0,1,n)=  -0.713782659162
n= 37 D(0,1,n)=  -5.38984448077
n= 38 D(0,1,n)=  1.70163063217
n= 39 D(0,1,n)=  -8.72476788283
n= 40 D(0,1,n)=  -4.71998012256
n= 41 D(0,1,n)=  2.05209897485
n= 42 D(0,1,n)=  0.282688419286
n= 43 D(0,1,n)=  -0.412483946331
n= 44 D(0,1,n)=  0.00727614018288
n= 45 D(0,1,n)=  1.95290770355
n= 46 D(0,1,n)=  13.621696424
n= 47 D(0,1,n)=  7.15144300744
n= 48 D(0,1,n)=  4.60792976346
n= 49 D(0,1,n)=  3.69716798785
n= 50 D(0,1,n)=  -24.5831262573
n= 51 D(0,1,n)=  6.34600754965
n= 52 D(0,1,n)=  0.802821359271
n= 53 D(0,1,n)=  -1.87815818036
n= 54 D(0,1,n)=  -10.6283634108
n= 55 D(0,1,n)=  -1.47296591214
n= 56 D(0,1,n)=  22.8906316812
n= 57 D(0,1,n)=  2.22185132253
n= 58 D(0,1,n)=  -2.75392674657
n= 59 D(0,1,n)=  17.5346280949
n= 60 D(0,1,n)=  -3.06575411412
n= 61 D(0,1,n)=  -0.727779583392
n= 62 D(0,1,n)=  -0.653844803191
n= 63 D(0,1,n)=  -5.44503539205
n= 64 D(0,1,n)=  -0.490958983956
n= 65 D(0,1,n)=  -2.9462798017
n= 66 D(0,1,n)=  -8.94773711361
n= 67 D(0,1,n)=  -13.6562441573
n= 68 D(0,1,n)=  -23.004464381
n= 69 D(0,1,n)=  28.0771788783
n= 70 D(0,1,n)=  7.92331738826
n= 71 D(0,1,n)=  5.17276257448
n= 72 D(0,1,n)=  -0.233648089141
n= 73 D(0,1,n)=  -0.392268368813
n= 74 D(0,1,n)=  -0.270749844287
n= 75 D(0,1,n)=  -1.54398478022
n= 76 D(0,1,n)=  0.0609665187585
n= 77 D(0,1,n)=  -0.778381615338
v=  [-9.6577575668307857e-05, -7.7513073873956063e-06, 6.3608120265998039e-05, 5.3208220594251276e-05, -2.0448572091935248e-05, -5.5203381482892564e-05, -0.00050559581210308602, 3.5794087311146163e-05, 0.00038395457100667531, 6.6692335859987382e-05, 2.9707974123118017e-06, -3.4521640748042485e-05, -4.7499622169078722e-05, -4.4683695577238834e-07, 6.4773754524554284e-05, 1.6993823919587336e-05, 2.1978955584953503e-06, -1.7299877139074361e-05, -0.00042014857896785095, -0.00011453562717697561, 2.4357974263858747e-05, -0.00015286309543556664, -0.00012494822761241988, -0.00028404535846803799, 0.00033564959007578401, 0.00012015080965221667, 1.8142194207633658e-05, 4.4885227182314507e-05, 0.00018712989682493088, 0.00033845974426141822, -0.00017651320035679005, 3.1459281968131779e-06, 0.00019517835958619001, 0.00094416317668026247, -0.00027235500751886796, 0.00041623353850223977, -0.00045220974065814475, -0.0022787730164223001, -0.00020467934575140587, -0.0009945699261043185, 0.00028586637055693476, -0.00036386791438095391, 0.00062481738276935002, 0.001838453572666721, 1.655229128018337e-05, 0.00062496708571855696, -1.9689614665073096e-05, -0.00049139043141841116, -0.0001765571131984175, 1.2866702468074659e-05, 5.8572695517619017e-05, -7.4016473814966894e-05, 1.823448017353137e-05, 0.00014240084643589844, 0.00011097555119536611, -1.8502899878242157e-05, -0.00014250404395396062, 0.00018967037414142896, 6.9352039930766738e-05, 0.00027066391098536687, 0.00016165386151435575, 1.5685196871140853e-05, -7.793203570977254e-05, -0.00034300848694830666, -3.3153888053841698e-05, -4.5447885946675438e-05, -9.0844791135208166e-05, -3.6235245337334374e-06, 6.0829183090879883e-05, 0.00042222805135545463, 4.8500496436946726e-05, 5.1405705807674584e-06, -5.0435990597530715e-05, -0.00012294562142476463, -0.0003482020871927478, 0.00016124074890397607, 1.3880739792393343e-05, -0.00018101080866713708]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999723
Pold_max = 1.9992499
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9992499
den_err = 1.9963572
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999901
Pold_max = 1.9999723
den_err = 1.9999084
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999917
Pold_max = 1.9999901
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999967
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999917
Pold_max = 1.9999917
den_err = 1.9999966
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999752
Pold_max = 1.9999997
den_err = 0.39999933
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999097
Pold_max = 1.6005608
den_err = 0.31999347
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9309263
Pold_max = 1.5253543
den_err = 0.25598047
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6819412
Pold_max = 1.4512381
den_err = 0.19026859
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6536711
Pold_max = 1.3966923
den_err = 0.12720719
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.6344654
Pold_max = 1.3407840
den_err = 0.10240174
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.6214535
Pold_max = 1.3412516
den_err = 0.082332435
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.6126100
Pold_max = 1.3998943
den_err = 0.066355745
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.6065716
Pold_max = 1.4442062
den_err = 0.053393830
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.6024337
Pold_max = 1.4778869
den_err = 0.042918609
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5995944
Pold_max = 1.5036239
den_err = 0.034476286
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5976495
Pold_max = 1.5233858
den_err = 0.027683034
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5963247
Pold_max = 1.5386276
den_err = 0.022221794
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5954316
Pold_max = 1.5504319
den_err = 0.017833813
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5948399
Pold_max = 1.5596105
den_err = 0.014309326
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5944583
Pold_max = 1.5667747
den_err = 0.011478944
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5942229
Pold_max = 1.5723877
den_err = 0.0092062025
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5940885
Pold_max = 1.5768019
den_err = 0.0073813215
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5940230
Pold_max = 1.5802861
den_err = 0.0059160692
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5940037
Pold_max = 1.5830466
den_err = 0.0047395734
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5940147
Pold_max = 1.5852418
den_err = 0.0037949255
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5940446
Pold_max = 1.5869942
den_err = 0.0030408913
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5940856
Pold_max = 1.5883983
den_err = 0.0025303078
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5941320
Pold_max = 1.5895276
den_err = 0.0021249514
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5941804
Pold_max = 1.5904392
den_err = 0.0017847053
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5942280
Pold_max = 1.5911778
den_err = 0.0014991004
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5942735
Pold_max = 1.5917783
den_err = 0.0012593442
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5943157
Pold_max = 1.5922682
den_err = 0.0010580558
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5943541
Pold_max = 1.5926693
den_err = 0.00088904186
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5943886
Pold_max = 1.5929986
den_err = 0.00074710672
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5944192
Pold_max = 1.5932697
den_err = 0.00062789532
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5944458
Pold_max = 1.5934935
den_err = 0.00054009879
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5944689
Pold_max = 1.5936786
den_err = 0.00046542633
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5944885
Pold_max = 1.5938321
den_err = 0.00040181364
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5945050
Pold_max = 1.5939594
den_err = 0.00035458682
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5945187
Pold_max = 1.5940652
den_err = 0.00032382836
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5945299
Pold_max = 1.5941532
den_err = 0.00029661384
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5945388
Pold_max = 1.5942263
den_err = 0.00027241095
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5945458
Pold_max = 1.5942870
den_err = 0.00025078023
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5945510
Pold_max = 1.5943374
den_err = 0.00023135787
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5945547
Pold_max = 1.5943791
den_err = 0.00021384180
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5945570
Pold_max = 1.5944134
den_err = 0.00019798038
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5945583
Pold_max = 1.5944417
den_err = 0.00018356317
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5945585
Pold_max = 1.5944647
den_err = 0.00017041351
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5945580
Pold_max = 1.5944835
den_err = 0.00015838240
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5945568
Pold_max = 1.5944985
den_err = 0.00014734362
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5945549
Pold_max = 1.5945104
den_err = 0.00013718968
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5945527
Pold_max = 1.5945197
den_err = 0.00012782858
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5945500
Pold_max = 1.5945267
den_err = 0.00011928970
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5945471
Pold_max = 1.5945319
den_err = 0.00011197198
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5945439
Pold_max = 1.5945355
den_err = 0.00010509095
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5945405
Pold_max = 1.5945378
den_err = 9.8620638e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5945370
Pold_max = 1.5945390
den_err = 9.2536895e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5945334
Pold_max = 1.5945393
den_err = 8.6817184e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5945298
Pold_max = 1.5945389
den_err = 8.1440391e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5945262
Pold_max = 1.5945378
den_err = 7.6386692e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5945226
Pold_max = 1.5945362
den_err = 7.1637435e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5945190
Pold_max = 1.5945342
den_err = 6.7175041e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5945155
Pold_max = 1.5945319
den_err = 6.2982928e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5945120
Pold_max = 1.5945293
den_err = 5.9045437e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5945087
Pold_max = 1.5945265
den_err = 5.5347776e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5945054
Pold_max = 1.5945236
den_err = 5.1875968e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5945022
Pold_max = 1.5945206
den_err = 4.8616799e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5944991
Pold_max = 1.5945176
den_err = 4.5557782e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5944962
Pold_max = 1.5945145
den_err = 4.2687117e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5944933
Pold_max = 1.5945114
den_err = 3.9993652e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5944906
Pold_max = 1.5945084
den_err = 3.7466854e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5944880
Pold_max = 1.5945054
den_err = 3.5096774e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5944855
Pold_max = 1.5945024
den_err = 3.2874021e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5944831
Pold_max = 1.5944995
den_err = 3.0789733e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5944808
Pold_max = 1.5944967
den_err = 2.8835549e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5944786
Pold_max = 1.5944940
den_err = 2.7003582e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5944765
Pold_max = 1.5944914
den_err = 2.5286401e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5944746
Pold_max = 1.5944888
den_err = 2.3677002e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5944727
Pold_max = 1.5944864
den_err = 2.2168785e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5944709
Pold_max = 1.5944840
den_err = 2.0755539e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5944692
Pold_max = 1.5944817
den_err = 1.9431415e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5944677
Pold_max = 1.5944796
den_err = 1.8190909e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5944661
Pold_max = 1.5944775
den_err = 1.7028844e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5944647
Pold_max = 1.5944755
den_err = 1.5940352e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5944634
Pold_max = 1.5944737
den_err = 1.4920855e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5944621
Pold_max = 1.5944719
den_err = 1.3966052e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5944609
Pold_max = 1.5944702
den_err = 1.3071900e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5944598
Pold_max = 1.5944686
den_err = 1.2234602e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5944587
Pold_max = 1.5944670
den_err = 1.1450592e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5944577
Pold_max = 1.5944656
den_err = 1.0716522e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.5944567
Pold_max = 1.5944642
den_err = 1.0029249e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.5944559
Pold_max = 1.5944629
den_err = 9.3858224e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.1460000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.2450000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.37258
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.0740000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -508.62819
Resetting to ground state, time = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.9640000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  15.444
actual force: n=  0 MOL[i].f[n]=  0.0268206625507
all forces: n= 

s=  0 force(s,n)=  (0.0324267890061-0j)
s=  1 force(s,n)=  (0.0268206625507-0j)
actual force: n=  1 MOL[i].f[n]=  -0.00378127583073
all forces: n= 

s=  0 force(s,n)=  (-0.00330941949876-0j)
s=  1 force(s,n)=  (-0.00378127583073-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0322268832129
all forces: n= 

s=  0 force(s,n)=  (-0.0356564004295-0j)
s=  1 force(s,n)=  (-0.0322268832129-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0710961430589
all forces: n= 

s=  0 force(s,n)=  (-0.0754268489803-0j)
s=  1 force(s,n)=  (-0.0710961430589-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0117259850511
all forces: n= 

s=  0 force(s,n)=  (-0.013972655039-0j)
s=  1 force(s,n)=  (-0.0117259850511-0j)
actual force: n=  5 MOL[i].f[n]=  0.0279565311651
all forces: n= 

s=  0 force(s,n)=  (0.023388145771-0j)
s=  1 force(s,n)=  (0.0279565311651-0j)
actual force: n=  6 MOL[i].f[n]=  0.0539771870076
all forces: n= 

s=  0 force(s,n)=  (0.092314370989-0j)
s=  1 force(s,n)=  (0.0539771870076-0j)
actual force: n=  7 MOL[i].f[n]=  -0.00305412687514
all forces: n= 

s=  0 force(s,n)=  (0.00384531102915-0j)
s=  1 force(s,n)=  (-0.00305412687514-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0467906524228
all forces: n= 

s=  0 force(s,n)=  (-0.048063870305-0j)
s=  1 force(s,n)=  (-0.0467906524228-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0298215637938
all forces: n= 

s=  0 force(s,n)=  (-0.0351416291024-0j)
s=  1 force(s,n)=  (-0.0298215637938-0j)
actual force: n=  10 MOL[i].f[n]=  0.017602310649
all forces: n= 

s=  0 force(s,n)=  (0.0188784718385-0j)
s=  1 force(s,n)=  (0.017602310649-0j)
actual force: n=  11 MOL[i].f[n]=  0.0618816347699
all forces: n= 

s=  0 force(s,n)=  (0.0689250059838-0j)
s=  1 force(s,n)=  (0.0618816347699-0j)
actual force: n=  12 MOL[i].f[n]=  0.0405859528402
all forces: n= 

s=  0 force(s,n)=  (0.0463841686713-0j)
s=  1 force(s,n)=  (0.0405859528402-0j)
actual force: n=  13 MOL[i].f[n]=  0.000829934443065
all forces: n= 

s=  0 force(s,n)=  (0.00290234574729-0j)
s=  1 force(s,n)=  (0.000829934443065-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0315976488625
all forces: n= 

s=  0 force(s,n)=  (-0.0331267521636-0j)
s=  1 force(s,n)=  (-0.0315976488625-0j)
actual force: n=  15 MOL[i].f[n]=  -0.00920233126422
all forces: n= 

s=  0 force(s,n)=  (-0.0136635249297-0j)
s=  1 force(s,n)=  (-0.00920233126422-0j)
actual force: n=  16 MOL[i].f[n]=  -0.00330958561283
all forces: n= 

s=  0 force(s,n)=  (-0.00395124833918-0j)
s=  1 force(s,n)=  (-0.00330958561283-0j)
actual force: n=  17 MOL[i].f[n]=  -0.000264939755852
all forces: n= 

s=  0 force(s,n)=  (0.00273386402181-0j)
s=  1 force(s,n)=  (-0.000264939755852-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0220732465887
all forces: n= 

s=  0 force(s,n)=  (-0.0213725849118-0j)
s=  1 force(s,n)=  (-0.0220732465887-0j)
actual force: n=  19 MOL[i].f[n]=  -0.00851292288938
all forces: n= 

s=  0 force(s,n)=  (-0.00865676961002-0j)
s=  1 force(s,n)=  (-0.00851292288938-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00229113370297
all forces: n= 

s=  0 force(s,n)=  (-0.00316768002519-0j)
s=  1 force(s,n)=  (-0.00229113370297-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00489097217329
all forces: n= 

s=  0 force(s,n)=  (-0.00348167945145-0j)
s=  1 force(s,n)=  (-0.00489097217329-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0105918378068
all forces: n= 

s=  0 force(s,n)=  (-0.0103293127678-0j)
s=  1 force(s,n)=  (-0.0105918378068-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0201552683369
all forces: n= 

s=  0 force(s,n)=  (-0.020329618622-0j)
s=  1 force(s,n)=  (-0.0201552683369-0j)
actual force: n=  24 MOL[i].f[n]=  0.0214446792944
all forces: n= 

s=  0 force(s,n)=  (0.0208571359451-0j)
s=  1 force(s,n)=  (0.0214446792944-0j)
actual force: n=  25 MOL[i].f[n]=  0.00730630459571
all forces: n= 

s=  0 force(s,n)=  (0.00679189038025-0j)
s=  1 force(s,n)=  (0.00730630459571-0j)
actual force: n=  26 MOL[i].f[n]=  0.0016647706821
all forces: n= 

s=  0 force(s,n)=  (0.000671724102383-0j)
s=  1 force(s,n)=  (0.0016647706821-0j)
actual force: n=  27 MOL[i].f[n]=  0.00469698577494
all forces: n= 

s=  0 force(s,n)=  (0.00468445264902-0j)
s=  1 force(s,n)=  (0.00469698577494-0j)
actual force: n=  28 MOL[i].f[n]=  0.0099463552272
all forces: n= 

s=  0 force(s,n)=  (0.00981604785194-0j)
s=  1 force(s,n)=  (0.0099463552272-0j)
actual force: n=  29 MOL[i].f[n]=  0.0204547085096
all forces: n= 

s=  0 force(s,n)=  (0.0204800557252-0j)
s=  1 force(s,n)=  (0.0204547085096-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0155591286473
all forces: n= 

s=  0 force(s,n)=  (-0.0155276543339-0j)
s=  1 force(s,n)=  (-0.0155591286473-0j)
actual force: n=  31 MOL[i].f[n]=  0.00184560436653
all forces: n= 

s=  0 force(s,n)=  (0.00198837307006-0j)
s=  1 force(s,n)=  (0.00184560436653-0j)
actual force: n=  32 MOL[i].f[n]=  0.0169085687968
all forces: n= 

s=  0 force(s,n)=  (0.016878404703-0j)
s=  1 force(s,n)=  (0.0169085687968-0j)
actual force: n=  33 MOL[i].f[n]=  0.000253292855149
all forces: n= 

s=  0 force(s,n)=  (-0.120563785346-0j)
s=  1 force(s,n)=  (0.000253292855149-0j)
actual force: n=  34 MOL[i].f[n]=  0.112354602156
all forces: n= 

s=  0 force(s,n)=  (0.153087107856-0j)
s=  1 force(s,n)=  (0.112354602156-0j)
actual force: n=  35 MOL[i].f[n]=  0.00477943650663
all forces: n= 

s=  0 force(s,n)=  (-0.109752001145-0j)
s=  1 force(s,n)=  (0.00477943650663-0j)
actual force: n=  36 MOL[i].f[n]=  0.0148330963214
all forces: n= 

s=  0 force(s,n)=  (0.0308929755458-0j)
s=  1 force(s,n)=  (0.0148330963214-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0954085374272
all forces: n= 

s=  0 force(s,n)=  (-0.093601487153-0j)
s=  1 force(s,n)=  (-0.0954085374272-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0208983882442
all forces: n= 

s=  0 force(s,n)=  (-0.017559591045-0j)
s=  1 force(s,n)=  (-0.0208983882442-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0171702151321
all forces: n= 

s=  0 force(s,n)=  (0.131273389564-0j)
s=  1 force(s,n)=  (-0.0171702151321-0j)
actual force: n=  40 MOL[i].f[n]=  -0.108569987423
all forces: n= 

s=  0 force(s,n)=  (-0.164547160148-0j)
s=  1 force(s,n)=  (-0.108569987423-0j)
actual force: n=  41 MOL[i].f[n]=  0.0198509725629
all forces: n= 

s=  0 force(s,n)=  (0.0993972209148-0j)
s=  1 force(s,n)=  (0.0198509725629-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0109713240588
all forces: n= 

s=  0 force(s,n)=  (-0.0355110635129-0j)
s=  1 force(s,n)=  (-0.0109713240588-0j)
actual force: n=  43 MOL[i].f[n]=  0.0871106035645
all forces: n= 

s=  0 force(s,n)=  (0.105645796966-0j)
s=  1 force(s,n)=  (0.0871106035645-0j)
actual force: n=  44 MOL[i].f[n]=  0.0137661241028
all forces: n= 

s=  0 force(s,n)=  (0.0217223290209-0j)
s=  1 force(s,n)=  (0.0137661241028-0j)
actual force: n=  45 MOL[i].f[n]=  -0.00830984507902
all forces: n= 

s=  0 force(s,n)=  (-0.10659797745-0j)
s=  1 force(s,n)=  (-0.00830984507902-0j)
actual force: n=  46 MOL[i].f[n]=  0.00682550405684
all forces: n= 

s=  0 force(s,n)=  (-0.00477873713148-0j)
s=  1 force(s,n)=  (0.00682550405684-0j)
actual force: n=  47 MOL[i].f[n]=  -0.00272917538531
all forces: n= 

s=  0 force(s,n)=  (0.0559261813505-0j)
s=  1 force(s,n)=  (-0.00272917538531-0j)
actual force: n=  48 MOL[i].f[n]=  0.0218218237275
all forces: n= 

s=  0 force(s,n)=  (0.0886256681405-0j)
s=  1 force(s,n)=  (0.0218218237275-0j)
actual force: n=  49 MOL[i].f[n]=  -0.000325663545879
all forces: n= 

s=  0 force(s,n)=  (0.0103814624028-0j)
s=  1 force(s,n)=  (-0.000325663545879-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0248759015674
all forces: n= 

s=  0 force(s,n)=  (-0.0231109103803-0j)
s=  1 force(s,n)=  (-0.0248759015674-0j)
actual force: n=  51 MOL[i].f[n]=  0.0296197590909
all forces: n= 

s=  0 force(s,n)=  (0.0387637276942-0j)
s=  1 force(s,n)=  (0.0296197590909-0j)
actual force: n=  52 MOL[i].f[n]=  -0.00184024305571
all forces: n= 

s=  0 force(s,n)=  (-0.0152731523791-0j)
s=  1 force(s,n)=  (-0.00184024305571-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0151663508359
all forces: n= 

s=  0 force(s,n)=  (-0.0782804432567-0j)
s=  1 force(s,n)=  (-0.0151663508359-0j)
actual force: n=  54 MOL[i].f[n]=  -0.024157322035
all forces: n= 

s=  0 force(s,n)=  (-0.0366254511197-0j)
s=  1 force(s,n)=  (-0.024157322035-0j)
actual force: n=  55 MOL[i].f[n]=  -0.00809052046214
all forces: n= 

s=  0 force(s,n)=  (0.00380925884406-0j)
s=  1 force(s,n)=  (-0.00809052046214-0j)
actual force: n=  56 MOL[i].f[n]=  -0.00773996966249
all forces: n= 

s=  0 force(s,n)=  (0.0393362293999-0j)
s=  1 force(s,n)=  (-0.00773996966249-0j)
actual force: n=  57 MOL[i].f[n]=  0.0051836937517
all forces: n= 

s=  0 force(s,n)=  (0.0034739109224-0j)
s=  1 force(s,n)=  (0.0051836937517-0j)
actual force: n=  58 MOL[i].f[n]=  0.00747539286075
all forces: n= 

s=  0 force(s,n)=  (0.00761915477747-0j)
s=  1 force(s,n)=  (0.00747539286075-0j)
actual force: n=  59 MOL[i].f[n]=  0.0204086143924
all forces: n= 

s=  0 force(s,n)=  (0.021518020292-0j)
s=  1 force(s,n)=  (0.0204086143924-0j)
actual force: n=  60 MOL[i].f[n]=  0.00505968705712
all forces: n= 

s=  0 force(s,n)=  (-0.0587271177174-0j)
s=  1 force(s,n)=  (0.00505968705712-0j)
actual force: n=  61 MOL[i].f[n]=  0.00661258851628
all forces: n= 

s=  0 force(s,n)=  (-0.00309709479036-0j)
s=  1 force(s,n)=  (0.00661258851628-0j)
actual force: n=  62 MOL[i].f[n]=  0.0257242820268
all forces: n= 

s=  0 force(s,n)=  (0.0348403811676-0j)
s=  1 force(s,n)=  (0.0257242820268-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0210796860782
all forces: n= 

s=  0 force(s,n)=  (-0.0209398803233-0j)
s=  1 force(s,n)=  (-0.0210796860782-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00407173895601
all forces: n= 

s=  0 force(s,n)=  (-0.00478079548922-0j)
s=  1 force(s,n)=  (-0.00407173895601-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00253840996646
all forces: n= 

s=  0 force(s,n)=  (-0.00132761880715-0j)
s=  1 force(s,n)=  (-0.00253840996646-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0212420945775
all forces: n= 

s=  0 force(s,n)=  (0.0222518823792-0j)
s=  1 force(s,n)=  (-0.0212420945775-0j)
actual force: n=  67 MOL[i].f[n]=  0.00352165228503
all forces: n= 

s=  0 force(s,n)=  (0.0041969081999-0j)
s=  1 force(s,n)=  (0.00352165228503-0j)
actual force: n=  68 MOL[i].f[n]=  0.0267719880859
all forces: n= 

s=  0 force(s,n)=  (-0.00250357665756-0j)
s=  1 force(s,n)=  (0.0267719880859-0j)
actual force: n=  69 MOL[i].f[n]=  0.0220646514782
all forces: n= 

s=  0 force(s,n)=  (0.0219238415516-0j)
s=  1 force(s,n)=  (0.0220646514782-0j)
actual force: n=  70 MOL[i].f[n]=  0.00530365266152
all forces: n= 

s=  0 force(s,n)=  (0.00574352057257-0j)
s=  1 force(s,n)=  (0.00530365266152-0j)
actual force: n=  71 MOL[i].f[n]=  0.00329318575723
all forces: n= 

s=  0 force(s,n)=  (0.00438216259332-0j)
s=  1 force(s,n)=  (0.00329318575723-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00473791086953
all forces: n= 

s=  0 force(s,n)=  (-0.00499231431459-0j)
s=  1 force(s,n)=  (-0.00473791086953-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00623957580007
all forces: n= 

s=  0 force(s,n)=  (-0.0067386308248-0j)
s=  1 force(s,n)=  (-0.00623957580007-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0210654228198
all forces: n= 

s=  0 force(s,n)=  (-0.0215354565572-0j)
s=  1 force(s,n)=  (-0.0210654228198-0j)
actual force: n=  75 MOL[i].f[n]=  0.0139503116066
all forces: n= 

s=  0 force(s,n)=  (0.0146991984354-0j)
s=  1 force(s,n)=  (0.0139503116066-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00121250464647
all forces: n= 

s=  0 force(s,n)=  (-0.00166918636564-0j)
s=  1 force(s,n)=  (-0.00121250464647-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0151206725827
all forces: n= 

s=  0 force(s,n)=  (-0.0157858056514-0j)
s=  1 force(s,n)=  (-0.0151206725827-0j)
half  5.04815004526 1.16495915986 -0.0710961430589 -113.411926131
end  5.04815004526 0.453997729266 -0.0710961430589 0.0566909624399
Hopping probability matrix = 

     -5.1759901      6.1759901
     0.29432098     0.70567902
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.04815004526 2.63875268752 -0.0710961430589
n= 0 D(0,1,n)=  -0.183692539662
n= 1 D(0,1,n)=  3.92879998622
n= 2 D(0,1,n)=  8.22710923362
n= 3 D(0,1,n)=  2.7201778852
n= 4 D(0,1,n)=  1.1907190819
n= 5 D(0,1,n)=  -7.46498305611
n= 6 D(0,1,n)=  -9.02216280164
n= 7 D(0,1,n)=  15.1238279919
n= 8 D(0,1,n)=  -0.743544417727
n= 9 D(0,1,n)=  11.4847115354
n= 10 D(0,1,n)=  1.4861261423
n= 11 D(0,1,n)=  26.9384200946
n= 12 D(0,1,n)=  0.893502101992
n= 13 D(0,1,n)=  -5.61013628285
n= 14 D(0,1,n)=  -28.3476152564
n= 15 D(0,1,n)=  -6.1054588547
n= 16 D(0,1,n)=  -6.74735514551
n= 17 D(0,1,n)=  2.37050131096
n= 18 D(0,1,n)=  -3.67528418591
n= 19 D(0,1,n)=  -2.99169222418
n= 20 D(0,1,n)=  1.447184896
n= 21 D(0,1,n)=  -2.59229211102
n= 22 D(0,1,n)=  -4.98698470723
n= 23 D(0,1,n)=  -3.46036882472
n= 24 D(0,1,n)=  2.20933599212
n= 25 D(0,1,n)=  0.199135821695
n= 26 D(0,1,n)=  -0.813176730551
n= 27 D(0,1,n)=  0.912134066935
n= 28 D(0,1,n)=  1.01204757054
n= 29 D(0,1,n)=  1.12825258994
n= 30 D(0,1,n)=  0.227980710221
n= 31 D(0,1,n)=  0.23666166275
n= 32 D(0,1,n)=  0.0919000026751
n= 33 D(0,1,n)=  11.3149987959
n= 34 D(0,1,n)=  -13.3084804941
n= 35 D(0,1,n)=  3.96681384067
n= 36 D(0,1,n)=  -2.12028866147
n= 37 D(0,1,n)=  7.53199645111
n= 38 D(0,1,n)=  1.71657129941
n= 39 D(0,1,n)=  -11.0930739501
n= 40 D(0,1,n)=  2.29423082658
n= 41 D(0,1,n)=  -11.2943156489
n= 42 D(0,1,n)=  -0.0865925889354
n= 43 D(0,1,n)=  -0.13562216719
n= 44 D(0,1,n)=  -0.0122969326265
n= 45 D(0,1,n)=  7.47460590418
n= 46 D(0,1,n)=  -4.5557152321
n= 47 D(0,1,n)=  3.16731156816
n= 48 D(0,1,n)=  -6.9017261552
n= 49 D(0,1,n)=  -0.810946001441
n= 50 D(0,1,n)=  17.7123726466
n= 51 D(0,1,n)=  5.64283504342
n= 52 D(0,1,n)=  -3.36384174827
n= 53 D(0,1,n)=  0.369696682818
n= 54 D(0,1,n)=  -4.1066171845
n= 55 D(0,1,n)=  -3.11332157318
n= 56 D(0,1,n)=  10.3685338327
n= 57 D(0,1,n)=  -5.57823227907
n= 58 D(0,1,n)=  5.52040362463
n= 59 D(0,1,n)=  -5.27164982315
n= 60 D(0,1,n)=  -1.31620524198
n= 61 D(0,1,n)=  1.10967493113
n= 62 D(0,1,n)=  -3.05981501452
n= 63 D(0,1,n)=  -1.60945302778
n= 64 D(0,1,n)=  1.36526403519
n= 65 D(0,1,n)=  -0.32801058345
n= 66 D(0,1,n)=  -11.0334046319
n= 67 D(0,1,n)=  -7.52450250265
n= 68 D(0,1,n)=  -21.7026607837
n= 69 D(0,1,n)=  23.374178957
n= 70 D(0,1,n)=  11.9223519715
n= 71 D(0,1,n)=  5.62998123206
n= 72 D(0,1,n)=  0.323045356593
n= 73 D(0,1,n)=  0.0364474852061
n= 74 D(0,1,n)=  0.131967345988
n= 75 D(0,1,n)=  -1.15302213513
n= 76 D(0,1,n)=  0.19091049605
n= 77 D(0,1,n)=  -0.768179504388
v=  [-7.8816021107050622e-05, 0.00013291761034174779, 0.0003359706118554219, 8.804973255150578e-05, 1.2520014822083543e-05, -0.00030350911587215604, -0.00078725541123744866, 0.00058780260029266454, 0.00031393636442595449, 0.0004607530298329318, 7.3566765622954975e-05, 0.0010102075349630003, 2.2351735533954178e-05, -0.00020548942287981563, -0.0010039862020664494, -0.00021538329314320796, -0.00024834347760667539, 6.9416931245823348e-05, -0.0022669787002410928, -0.0015149450988233555, 0.00063202064804648687, -0.0013392593211583276, -0.0024201805811823874, -0.0020160531217352389, 0.0015348339851280772, 0.00028672780004802628, -0.00031919717427082706, 0.00049472952195463063, 0.00073778867976804726, 0.0010542988309583084, -0.00024621906425694389, 0.00012668636063424977, 0.00041940106806402329, 0.0013002911648175681, -0.0006029838478600469, 0.00054475916464764547, -0.0012175833528059864, -2.4871289060938932e-05, 0.00031819791494520894, -0.0013569681573068837, 0.00027299065648347319, -0.00070359739523080114, 0.00046754196903541802, 0.0027273741010861601, 0.00016102212350892073, 0.00089157263500433978, -0.00018057528555143532, -0.00037769467711391689, -0.00040980440420061818, -1.7179306402123813e-05, 0.00068560496790615521, 0.0001600407457323751, -0.00010684479639895623, 0.00014210857308409133, -6.1737655111705452e-05, -0.00014010165261551613, 0.00023078213849836606, -0.0021922938621925215, 0.0025638328459448127, -0.0018115610019623835, 0.00011799245876171533, 6.2432663332950798e-05, -0.00016667889466098982, -0.001275995605629364, 0.00051931706479321912, -0.0002164605186863417, -0.00051499538735573795, -0.00027643337521330289, -0.00071084970033786046, 0.010879859134637506, 0.0053177983645676056, 0.0025019969815727916, 3.9202997419243689e-05, -0.0001749316667497069, -0.00051981422979978311, -0.00019092490722558066, 8.4134446774901598e-05, -0.00068139134996304243]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999740
Pold_max = 1.9998593
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998593
den_err = 1.9988673
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999899
Pold_max = 1.9999740
den_err = 1.9999075
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999998
den_err = 1.9999978
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999917
Pold_max = 1.9999899
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999969
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999917
Pold_max = 1.9999917
den_err = 1.9999969
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999805
Pold_max = 1.9999997
den_err = 0.39999937
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998805
Pold_max = 1.6005512
den_err = 0.31999440
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9367183
Pold_max = 1.5137083
den_err = 0.25597553
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6920219
Pold_max = 1.4481403
den_err = 0.19132521
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6630194
Pold_max = 1.3913538
den_err = 0.12432607
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.6430976
Pold_max = 1.3371852
den_err = 0.10049234
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.6297118
Pold_max = 1.3525658
den_err = 0.081347998
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.6207658
Pold_max = 1.4106722
den_err = 0.065618004
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.6147897
Pold_max = 1.4544801
den_err = 0.052828584
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.6107999
Pold_max = 1.4877372
den_err = 0.042484920
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.6081452
Pold_max = 1.5131477
den_err = 0.034143285
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.6063938
Pold_max = 1.5326781
den_err = 0.027427152
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.6052565
Pold_max = 1.5477716
den_err = 0.022024919
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.6045382
Pold_max = 1.5594960
den_err = 0.017681991
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.6041058
Pold_max = 1.5686481
den_err = 0.014191806
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.6038679
Pold_max = 1.5758261
den_err = 0.011387450
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.6037614
Pold_max = 1.5814821
den_err = 0.0091561241
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.6037425
Pold_max = 1.5859592
den_err = 0.0073628113
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.6037806
Pold_max = 1.5895197
den_err = 0.0059204748
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.6038547
Pold_max = 1.5923642
den_err = 0.0047603257
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.6039501
Pold_max = 1.5946475
den_err = 0.0038270518
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.6040565
Pold_max = 1.5964889
den_err = 0.0030761912
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.6041672
Pold_max = 1.5979812
den_err = 0.0024720090
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.6042775
Pold_max = 1.5991962
den_err = 0.0020667756
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.6043845
Pold_max = 1.6001904
den_err = 0.0017435636
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.6044861
Pold_max = 1.6010079
den_err = 0.0015144899
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.6045814
Pold_max = 1.6016832
den_err = 0.0013171357
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.6046698
Pold_max = 1.6022438
den_err = 0.0011471241
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.6047511
Pold_max = 1.6027113
den_err = 0.0010006106
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.6048254
Pold_max = 1.6031030
den_err = 0.00087425092
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.6048930
Pold_max = 1.6034326
den_err = 0.00076515603
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.6049542
Pold_max = 1.6037112
den_err = 0.00067084330
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.6050093
Pold_max = 1.6039475
den_err = 0.00058918718
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.6050589
Pold_max = 1.6041489
den_err = 0.00051837262
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.6051034
Pold_max = 1.6043210
den_err = 0.00045685240
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.6051432
Pold_max = 1.6044685
den_err = 0.00040330893
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.6051787
Pold_max = 1.6045955
den_err = 0.00035662064
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.6052103
Pold_max = 1.6047050
den_err = 0.00031583278
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.6052384
Pold_max = 1.6047998
den_err = 0.00028013219
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.6052633
Pold_max = 1.6048819
den_err = 0.00024882575
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.6052854
Pold_max = 1.6049532
den_err = 0.00022168691
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.6053049
Pold_max = 1.6050152
den_err = 0.00020484257
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.6053221
Pold_max = 1.6050692
den_err = 0.00018959494
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.6053372
Pold_max = 1.6051164
den_err = 0.00017574401
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.6053505
Pold_max = 1.6051575
den_err = 0.00016312090
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.6053622
Pold_max = 1.6051934
den_err = 0.00015158246
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.6053724
Pold_max = 1.6052249
den_err = 0.00014217493
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.6053812
Pold_max = 1.6052523
den_err = 0.00013368482
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.6053890
Pold_max = 1.6052763
den_err = 0.00012571550
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.6053957
Pold_max = 1.6052973
den_err = 0.00011822994
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.6054014
Pold_max = 1.6053156
den_err = 0.00011119496
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.6054064
Pold_max = 1.6053316
den_err = 0.00010458062
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.6054107
Pold_max = 1.6053456
den_err = 9.8359764e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.6054143
Pold_max = 1.6053578
den_err = 9.2507537e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.6054174
Pold_max = 1.6053684
den_err = 8.7001127e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.6054200
Pold_max = 1.6053775
den_err = 8.1819471e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.6054221
Pold_max = 1.6053855
den_err = 7.6943048e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.6054239
Pold_max = 1.6053924
den_err = 7.2353703e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.6054253
Pold_max = 1.6053983
den_err = 6.8034500e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.6054265
Pold_max = 1.6054035
den_err = 6.3969601e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.6054274
Pold_max = 1.6054078
den_err = 6.0144165e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.6054281
Pold_max = 1.6054116
den_err = 5.6544263e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.6054286
Pold_max = 1.6054147
den_err = 5.3156804e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.6054289
Pold_max = 1.6054174
den_err = 4.9969470e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.6054291
Pold_max = 1.6054196
den_err = 4.6970663e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.6054292
Pold_max = 1.6054215
den_err = 4.4149453e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.6054292
Pold_max = 1.6054230
den_err = 4.1495541e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.6054291
Pold_max = 1.6054243
den_err = 3.8999210e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.6054289
Pold_max = 1.6054253
den_err = 3.6651298e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.6054287
Pold_max = 1.6054260
den_err = 3.4443162e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.6054284
Pold_max = 1.6054266
den_err = 3.2366649e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.6054281
Pold_max = 1.6054270
den_err = 3.0414065e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.6054277
Pold_max = 1.6054273
den_err = 2.8578157e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.6054274
Pold_max = 1.6054275
den_err = 2.6852078e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.6054270
Pold_max = 1.6054275
den_err = 2.5229375e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.6054266
Pold_max = 1.6054275
den_err = 2.3703960e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.6054261
Pold_max = 1.6054274
den_err = 2.2270094e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.6054257
Pold_max = 1.6054272
den_err = 2.0922367e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.6054253
Pold_max = 1.6054270
den_err = 1.9655678e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.6054249
Pold_max = 1.6054267
den_err = 1.8465223e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.6054245
Pold_max = 1.6054265
den_err = 1.7346472e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.6054241
Pold_max = 1.6054261
den_err = 1.6295158e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.6054237
Pold_max = 1.6054258
den_err = 1.5307265e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.6054233
Pold_max = 1.6054255
den_err = 1.4379007e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.6054229
Pold_max = 1.6054251
den_err = 1.3506821e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.6054225
Pold_max = 1.6054247
den_err = 1.2687352e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.6054222
Pold_max = 1.6054244
den_err = 1.1917442e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.6054218
Pold_max = 1.6054240
den_err = 1.1194119e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.6054215
Pold_max = 1.6054236
den_err = 1.0514586e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.6054212
Pold_max = 1.6054233
den_err = 9.8762093e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.1620000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.2600000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -509.54620
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.8240000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -509.79147
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Nuclear-nuclear calculations, time = 2.8070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  15.053
actual force: n=  0 MOL[i].f[n]=  0.00536804563926
all forces: n= 

s=  0 force(s,n)=  (0.00536804563926-0j)
s=  1 force(s,n)=  (-3.65488388532e-05-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0200712152087
all forces: n= 

s=  0 force(s,n)=  (-0.0200712152087-0j)
s=  1 force(s,n)=  (-0.020673461657-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0505474370665
all forces: n= 

s=  0 force(s,n)=  (-0.0505474370665-0j)
s=  1 force(s,n)=  (-0.0475613549461-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0965192175965
all forces: n= 

s=  0 force(s,n)=  (-0.0965192175965-0j)
s=  1 force(s,n)=  (-0.0927300515122-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0312773753601
all forces: n= 

s=  0 force(s,n)=  (-0.0312773753601-0j)
s=  1 force(s,n)=  (-0.0292061285939-0j)
actual force: n=  5 MOL[i].f[n]=  -0.00243310784511
all forces: n= 

s=  0 force(s,n)=  (-0.00243310784511-0j)
s=  1 force(s,n)=  (0.00213089647489-0j)
actual force: n=  6 MOL[i].f[n]=  0.119323448663
all forces: n= 

s=  0 force(s,n)=  (0.119323448663-0j)
s=  1 force(s,n)=  (0.0805798826478-0j)
actual force: n=  7 MOL[i].f[n]=  0.00180240660723
all forces: n= 

s=  0 force(s,n)=  (0.00180240660723-0j)
s=  1 force(s,n)=  (-0.00486918292038-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0652330149247
all forces: n= 

s=  0 force(s,n)=  (-0.0652330149247-0j)
s=  1 force(s,n)=  (-0.0638452376292-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0153471205253
all forces: n= 

s=  0 force(s,n)=  (-0.0153471205253-0j)
s=  1 force(s,n)=  (-0.00987721348307-0j)
actual force: n=  10 MOL[i].f[n]=  0.0195831941117
all forces: n= 

s=  0 force(s,n)=  (0.0195831941117-0j)
s=  1 force(s,n)=  (0.0183082859316-0j)
actual force: n=  11 MOL[i].f[n]=  0.0432566578754
all forces: n= 

s=  0 force(s,n)=  (0.0432566578754-0j)
s=  1 force(s,n)=  (0.0366974559844-0j)
actual force: n=  12 MOL[i].f[n]=  0.0446594816779
all forces: n= 

s=  0 force(s,n)=  (0.0446594816779-0j)
s=  1 force(s,n)=  (0.0390868412253-0j)
actual force: n=  13 MOL[i].f[n]=  0.0207924337865
all forces: n= 

s=  0 force(s,n)=  (0.0207924337865-0j)
s=  1 force(s,n)=  (0.0187267585939-0j)
actual force: n=  14 MOL[i].f[n]=  0.0151854372574
all forces: n= 

s=  0 force(s,n)=  (0.0151854372574-0j)
s=  1 force(s,n)=  (0.0166185217862-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0187934743754
all forces: n= 

s=  0 force(s,n)=  (-0.0187934743754-0j)
s=  1 force(s,n)=  (-0.0143858855335-0j)
actual force: n=  16 MOL[i].f[n]=  -0.00215535266584
all forces: n= 

s=  0 force(s,n)=  (-0.00215535266584-0j)
s=  1 force(s,n)=  (-0.00149406550739-0j)
actual force: n=  17 MOL[i].f[n]=  0.00602848303022
all forces: n= 

s=  0 force(s,n)=  (0.00602848303022-0j)
s=  1 force(s,n)=  (0.00343966601086-0j)
actual force: n=  18 MOL[i].f[n]=  0.0132698885267
all forces: n= 

s=  0 force(s,n)=  (0.0132698885267-0j)
s=  1 force(s,n)=  (0.0125102987659-0j)
actual force: n=  19 MOL[i].f[n]=  0.00509021718824
all forces: n= 

s=  0 force(s,n)=  (0.00509021718824-0j)
s=  1 force(s,n)=  (0.00520715356634-0j)
actual force: n=  20 MOL[i].f[n]=  0.000827559701746
all forces: n= 

s=  0 force(s,n)=  (0.000827559701746-0j)
s=  1 force(s,n)=  (0.00170295776188-0j)
actual force: n=  21 MOL[i].f[n]=  0.00764498983659
all forces: n= 

s=  0 force(s,n)=  (0.00764498983659-0j)
s=  1 force(s,n)=  (0.00624127568557-0j)
actual force: n=  22 MOL[i].f[n]=  0.00960652921189
all forces: n= 

s=  0 force(s,n)=  (0.00960652921189-0j)
s=  1 force(s,n)=  (0.00929758577474-0j)
actual force: n=  23 MOL[i].f[n]=  0.0164254521659
all forces: n= 

s=  0 force(s,n)=  (0.0164254521659-0j)
s=  1 force(s,n)=  (0.0165740293398-0j)
actual force: n=  24 MOL[i].f[n]=  0.00825937695023
all forces: n= 

s=  0 force(s,n)=  (0.00825937695023-0j)
s=  1 force(s,n)=  (0.00886303166798-0j)
actual force: n=  25 MOL[i].f[n]=  0.00155305607037
all forces: n= 

s=  0 force(s,n)=  (0.00155305607037-0j)
s=  1 force(s,n)=  (0.00214690870206-0j)
actual force: n=  26 MOL[i].f[n]=  0.00058411100462
all forces: n= 

s=  0 force(s,n)=  (0.00058411100462-0j)
s=  1 force(s,n)=  (0.00165015404449-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00375093426832
all forces: n= 

s=  0 force(s,n)=  (-0.00375093426832-0j)
s=  1 force(s,n)=  (-0.00373417538108-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00439194146905
all forces: n= 

s=  0 force(s,n)=  (-0.00439194146905-0j)
s=  1 force(s,n)=  (-0.00423699978159-0j)
actual force: n=  29 MOL[i].f[n]=  -0.00675607671991
all forces: n= 

s=  0 force(s,n)=  (-0.00675607671991-0j)
s=  1 force(s,n)=  (-0.00678624572007-0j)
actual force: n=  30 MOL[i].f[n]=  -0.01198931204
all forces: n= 

s=  0 force(s,n)=  (-0.01198931204-0j)
s=  1 force(s,n)=  (-0.0120400504861-0j)
actual force: n=  31 MOL[i].f[n]=  0.00146795791641
all forces: n= 

s=  0 force(s,n)=  (0.00146795791641-0j)
s=  1 force(s,n)=  (0.00138061413511-0j)
actual force: n=  32 MOL[i].f[n]=  0.0137540136355
all forces: n= 

s=  0 force(s,n)=  (0.0137540136355-0j)
s=  1 force(s,n)=  (0.0137757924407-0j)
actual force: n=  33 MOL[i].f[n]=  -0.166448087825
all forces: n= 

s=  0 force(s,n)=  (-0.166448087825-0j)
s=  1 force(s,n)=  (-0.0455442967953-0j)
actual force: n=  34 MOL[i].f[n]=  0.204719430993
all forces: n= 

s=  0 force(s,n)=  (0.204719430993-0j)
s=  1 force(s,n)=  (0.162363539001-0j)
actual force: n=  35 MOL[i].f[n]=  -0.159234921429
all forces: n= 

s=  0 force(s,n)=  (-0.159234921429-0j)
s=  1 force(s,n)=  (-0.038329242013-0j)
actual force: n=  36 MOL[i].f[n]=  0.0359384388742
all forces: n= 

s=  0 force(s,n)=  (0.0359384388742-0j)
s=  1 force(s,n)=  (0.0203632492507-0j)
actual force: n=  37 MOL[i].f[n]=  -0.102087472965
all forces: n= 

s=  0 force(s,n)=  (-0.102087472965-0j)
s=  1 force(s,n)=  (-0.105121380881-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0197933979727
all forces: n= 

s=  0 force(s,n)=  (-0.0197933979727-0j)
s=  1 force(s,n)=  (-0.023303757928-0j)
actual force: n=  39 MOL[i].f[n]=  0.167228066251
all forces: n= 

s=  0 force(s,n)=  (0.167228066251-0j)
s=  1 force(s,n)=  (0.0197552408066-0j)
actual force: n=  40 MOL[i].f[n]=  -0.183889862425
all forces: n= 

s=  0 force(s,n)=  (-0.183889862425-0j)
s=  1 force(s,n)=  (-0.127066685917-0j)
actual force: n=  41 MOL[i].f[n]=  0.154281628793
all forces: n= 

s=  0 force(s,n)=  (0.154281628793-0j)
s=  1 force(s,n)=  (0.0682186037083-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0300450843037
all forces: n= 

s=  0 force(s,n)=  (-0.0300450843037-0j)
s=  1 force(s,n)=  (-0.00660669825658-0j)
actual force: n=  43 MOL[i].f[n]=  0.0825301536763
all forces: n= 

s=  0 force(s,n)=  (0.0825301536763-0j)
s=  1 force(s,n)=  (0.0664218473406-0j)
actual force: n=  44 MOL[i].f[n]=  0.0179912373484
all forces: n= 

s=  0 force(s,n)=  (0.0179912373484-0j)
s=  1 force(s,n)=  (0.0104338465097-0j)
actual force: n=  45 MOL[i].f[n]=  -0.147234140787
all forces: n= 

s=  0 force(s,n)=  (-0.147234140787-0j)
s=  1 force(s,n)=  (-0.0439324202165-0j)
actual force: n=  46 MOL[i].f[n]=  -0.00671143415194
all forces: n= 

s=  0 force(s,n)=  (-0.00671143415194-0j)
s=  1 force(s,n)=  (0.0053786702194-0j)
actual force: n=  47 MOL[i].f[n]=  0.0806574760482
all forces: n= 

s=  0 force(s,n)=  (0.0806574760482-0j)
s=  1 force(s,n)=  (0.0255363151831-0j)
actual force: n=  48 MOL[i].f[n]=  0.11780047787
all forces: n= 

s=  0 force(s,n)=  (0.11780047787-0j)
s=  1 force(s,n)=  (0.0481425278437-0j)
actual force: n=  49 MOL[i].f[n]=  0.010736009358
all forces: n= 

s=  0 force(s,n)=  (0.010736009358-0j)
s=  1 force(s,n)=  (-0.00174703057453-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0576405202024
all forces: n= 

s=  0 force(s,n)=  (-0.0576405202024-0j)
s=  1 force(s,n)=  (-0.0608758436166-0j)
actual force: n=  51 MOL[i].f[n]=  0.0242807290239
all forces: n= 

s=  0 force(s,n)=  (0.0242807290239-0j)
s=  1 force(s,n)=  (0.0136301926733-0j)
actual force: n=  52 MOL[i].f[n]=  -0.020998517706
all forces: n= 

s=  0 force(s,n)=  (-0.020998517706-0j)
s=  1 force(s,n)=  (-0.00811450654389-0j)
actual force: n=  53 MOL[i].f[n]=  -0.089697786423
all forces: n= 

s=  0 force(s,n)=  (-0.089697786423-0j)
s=  1 force(s,n)=  (-0.0304581542453-0j)
actual force: n=  54 MOL[i].f[n]=  0.145216173857
all forces: n= 

s=  0 force(s,n)=  (0.145216173857-0j)
s=  1 force(s,n)=  (0.158027494894-0j)
actual force: n=  55 MOL[i].f[n]=  0.0475944869195
all forces: n= 

s=  0 force(s,n)=  (0.0475944869195-0j)
s=  1 force(s,n)=  (0.0368024772956-0j)
actual force: n=  56 MOL[i].f[n]=  0.067734517239
all forces: n= 

s=  0 force(s,n)=  (0.067734517239-0j)
s=  1 force(s,n)=  (0.024388048659-0j)
actual force: n=  57 MOL[i].f[n]=  0.0112546836867
all forces: n= 

s=  0 force(s,n)=  (0.0112546836867-0j)
s=  1 force(s,n)=  (0.012982625556-0j)
actual force: n=  58 MOL[i].f[n]=  0.0123310991276
all forces: n= 

s=  0 force(s,n)=  (0.0123310991276-0j)
s=  1 force(s,n)=  (0.0125779622861-0j)
actual force: n=  59 MOL[i].f[n]=  0.0454082150824
all forces: n= 

s=  0 force(s,n)=  (0.0454082150824-0j)
s=  1 force(s,n)=  (0.043945010458-0j)
actual force: n=  60 MOL[i].f[n]=  -0.075235258284
all forces: n= 

s=  0 force(s,n)=  (-0.075235258284-0j)
s=  1 force(s,n)=  (-0.00895397530558-0j)
actual force: n=  61 MOL[i].f[n]=  -0.00931497321181
all forces: n= 

s=  0 force(s,n)=  (-0.00931497321181-0j)
s=  1 force(s,n)=  (0.00195481796658-0j)
actual force: n=  62 MOL[i].f[n]=  0.0300227735382
all forces: n= 

s=  0 force(s,n)=  (0.0300227735382-0j)
s=  1 force(s,n)=  (0.022030700296-0j)
actual force: n=  63 MOL[i].f[n]=  -0.00330161183502
all forces: n= 

s=  0 force(s,n)=  (-0.00330161183502-0j)
s=  1 force(s,n)=  (-0.0034834315719-0j)
actual force: n=  64 MOL[i].f[n]=  -0.000788066785011
all forces: n= 

s=  0 force(s,n)=  (-0.000788066785011-0j)
s=  1 force(s,n)=  (-3.84315682882e-05-0j)
actual force: n=  65 MOL[i].f[n]=  0.00239036124491
all forces: n= 

s=  0 force(s,n)=  (0.00239036124491-0j)
s=  1 force(s,n)=  (0.00105342629963-0j)
actual force: n=  66 MOL[i].f[n]=  0.05141171217
all forces: n= 

s=  0 force(s,n)=  (0.05141171217-0j)
s=  1 force(s,n)=  (0.00409079623763-0j)
actual force: n=  67 MOL[i].f[n]=  0.0164924958623
all forces: n= 

s=  0 force(s,n)=  (0.0164924958623-0j)
s=  1 force(s,n)=  (0.0143213402549-0j)
actual force: n=  68 MOL[i].f[n]=  0.0247432736194
all forces: n= 

s=  0 force(s,n)=  (0.0247432736194-0j)
s=  1 force(s,n)=  (0.0505297199555-0j)
actual force: n=  69 MOL[i].f[n]=  -0.191468793192
all forces: n= 

s=  0 force(s,n)=  (-0.191468793192-0j)
s=  1 force(s,n)=  (-0.190974386831-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0465670753354
all forces: n= 

s=  0 force(s,n)=  (-0.0465670753354-0j)
s=  1 force(s,n)=  (-0.0467340045624-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0373757410928
all forces: n= 

s=  0 force(s,n)=  (-0.0373757410928-0j)
s=  1 force(s,n)=  (-0.0383388214385-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0040288471606
all forces: n= 

s=  0 force(s,n)=  (-0.0040288471606-0j)
s=  1 force(s,n)=  (-0.00371793944953-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00457938346099
all forces: n= 

s=  0 force(s,n)=  (-0.00457938346099-0j)
s=  1 force(s,n)=  (-0.00425627102214-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0165609039341
all forces: n= 

s=  0 force(s,n)=  (-0.0165609039341-0j)
s=  1 force(s,n)=  (-0.0160363167826-0j)
actual force: n=  75 MOL[i].f[n]=  0.0125063691669
all forces: n= 

s=  0 force(s,n)=  (0.0125063691669-0j)
s=  1 force(s,n)=  (0.0117436164065-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00146680008395
all forces: n= 

s=  0 force(s,n)=  (-0.00146680008395-0j)
s=  1 force(s,n)=  (-0.00132981153859-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0140182899736
all forces: n= 

s=  0 force(s,n)=  (-0.0140182899736-0j)
s=  1 force(s,n)=  (-0.0131901705931-0j)
half  5.04991103991 1.92779125694 -0.0965192175965 -113.633748253
end  5.04991103991 0.96259908097 -0.0965192175965 0.283283838216
Hopping probability matrix = 

     -1.6168510      2.6168510
      16.068339     -15.068339
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.04991103991 1.24032980407 -0.0965192175965
n= 0 D(0,1,n)=  -5.03484036514
n= 1 D(0,1,n)=  0.919801640299
n= 2 D(0,1,n)=  6.99739748172
n= 3 D(0,1,n)=  -0.450086075236
n= 4 D(0,1,n)=  1.53259546916
n= 5 D(0,1,n)=  0.92992780695
n= 6 D(0,1,n)=  5.55772979759
n= 7 D(0,1,n)=  5.10221991232
n= 8 D(0,1,n)=  16.2985897272
n= 9 D(0,1,n)=  -0.956924715232
n= 10 D(0,1,n)=  -4.87658971077
n= 11 D(0,1,n)=  -15.1018629443
n= 12 D(0,1,n)=  -17.6483083564
n= 13 D(0,1,n)=  3.09606274751
n= 14 D(0,1,n)=  4.41627349671
n= 15 D(0,1,n)=  18.5199848441
n= 16 D(0,1,n)=  -1.50883931737
n= 17 D(0,1,n)=  -6.32155037697
n= 18 D(0,1,n)=  8.18587483322
n= 19 D(0,1,n)=  1.3895630883
n= 20 D(0,1,n)=  1.98592684063
n= 21 D(0,1,n)=  0.753307080096
n= 22 D(0,1,n)=  -0.259642296788
n= 23 D(0,1,n)=  2.63000049098
n= 24 D(0,1,n)=  -3.50671280265
n= 25 D(0,1,n)=  -1.23550468092
n= 26 D(0,1,n)=  -2.13343578683
n= 27 D(0,1,n)=  -1.10004810308
n= 28 D(0,1,n)=  -1.45382918329
n= 29 D(0,1,n)=  -1.52210314431
n= 30 D(0,1,n)=  -1.38321168426
n= 31 D(0,1,n)=  1.36637243131
n= 32 D(0,1,n)=  1.43823359999
n= 33 D(0,1,n)=  -4.4715490534
n= 34 D(0,1,n)=  3.21302230106
n= 35 D(0,1,n)=  -3.71506489984
n= 36 D(0,1,n)=  3.28166602382
n= 37 D(0,1,n)=  -5.18748145248
n= 38 D(0,1,n)=  -1.36584516797
n= 39 D(0,1,n)=  8.75388699646
n= 40 D(0,1,n)=  -3.04963215692
n= 41 D(0,1,n)=  -6.19804396006
n= 42 D(0,1,n)=  -0.0568424282605
n= 43 D(0,1,n)=  -0.331868670706
n= 44 D(0,1,n)=  -0.305305770904
n= 45 D(0,1,n)=  -13.3536449133
n= 46 D(0,1,n)=  7.80137100775
n= 47 D(0,1,n)=  -0.861522591206
n= 48 D(0,1,n)=  5.16268063277
n= 49 D(0,1,n)=  -12.0395835708
n= 50 D(0,1,n)=  -12.7793417849
n= 51 D(0,1,n)=  0.459628093746
n= 52 D(0,1,n)=  5.57425237227
n= 53 D(0,1,n)=  0.838299062682
n= 54 D(0,1,n)=  -15.5658880599
n= 55 D(0,1,n)=  10.4725356467
n= 56 D(0,1,n)=  13.0791382408
n= 57 D(0,1,n)=  -0.515807205254
n= 58 D(0,1,n)=  -2.28655593072
n= 59 D(0,1,n)=  7.29503460865
n= 60 D(0,1,n)=  -0.565273165922
n= 61 D(0,1,n)=  -4.6988991461
n= 62 D(0,1,n)=  2.55913345721
n= 63 D(0,1,n)=  -3.08348135044
n= 64 D(0,1,n)=  0.561274326211
n= 65 D(0,1,n)=  2.03162996836
n= 66 D(0,1,n)=  -4.21704099699
n= 67 D(0,1,n)=  -11.6635098884
n= 68 D(0,1,n)=  -13.8170600684
n= 69 D(0,1,n)=  22.1399888395
n= 70 D(0,1,n)=  6.94003228808
n= 71 D(0,1,n)=  4.17969391227
n= 72 D(0,1,n)=  0.359750806888
n= 73 D(0,1,n)=  0.331887121092
n= 74 D(0,1,n)=  -0.402162652365
n= 75 D(0,1,n)=  -1.26483867271
n= 76 D(0,1,n)=  0.290945653219
n= 77 D(0,1,n)=  -0.155979546048
v=  [6.7987469382021096e-05, 8.8659682908143886e-05, 9.2584833020165725e-05, 1.2566606722978762e-05, -5.924522474633155e-05, -0.00033194041433740539, -0.00083489288488558142, 0.00044565016140773941, -0.00020500539608470642, 0.00047370335307751635, 0.0002288954073754622, 0.001475346317185363, 0.00056053995135254653, -0.00027375417200368015, -0.0011145811029434083, -0.00075451046043551481, -0.00020778782897145942, 0.0002530878299829941, -0.0048716597469761784, -0.001926205304993094, -2.5920233083991729e-05, -0.001509031967876627, -0.0022284152502857002, -0.0027205141037015511, 0.0028024238717966432, 0.00071856185196434157, 0.00040364888424084786, 0.00082333788775578148, 0.0011782326333157063, 0.0014919379854065199, 8.7811014336548824e-05, -0.00031621407381599557, 8.6101450221898074e-05, 0.0012779769244879442, -0.0005202757506187044, 0.00050981271283513348, -0.0019284980248622605, 0.00060605142657091621, 0.00056144769139918678, -0.0014375365357074128, 0.00020264984792476665, -0.00043295543145683711, 0.00015958913639901526, 0.0037371740653695433, 0.00045939104889253799, 0.0011334312200141985, -0.00040657670972389653, -0.00027973505427410206, -0.00044769917246633979, 0.00033194654274921282, 0.00099311941607098386, 0.00016926668251247284, -0.0002831289465344288, 3.6545349292244688e-05, 0.00050961678431509188, -0.00039177884090739874, -7.5961008523471141e-05, -0.001896558454483682, 0.003465969121936076, -0.0037672366647742155, 6.519814501336096e-05, 0.00018635550992010281, -0.00021137933525754133, -0.00027638485766512475, 0.00032224188005749597, -0.00087273903452941316, -0.00034918055227519887, 6.7351788775754523e-05, -0.00029883284829251768, 0.0013602682070866573, 0.0024801889331834384, 0.00069146124867840305, -0.00012546911145340311, -0.00033623872473756514, -0.00056501938128408812, 0.00036998811360467577, -2.9542258080227768e-05, -0.00078159753214434365]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999733
Pold_max = 1.9998952
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9998952
den_err = 1.9992406
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999890
Pold_max = 1.9999733
den_err = 1.9999056
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999978
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999916
Pold_max = 1.9999890
den_err = 1.9999978
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999969
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999916
Pold_max = 1.9999916
den_err = 1.9999969
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999801
Pold_max = 1.9999997
den_err = 0.39999937
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998835
Pold_max = 1.6005014
den_err = 0.31999438
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9405947
Pold_max = 1.5076185
den_err = 0.25597619
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6951788
Pold_max = 1.4391741
den_err = 0.19197152
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6682332
Pold_max = 1.3832033
den_err = 0.12700014
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.6503548
Pold_max = 1.3285997
den_err = 0.10423687
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.6385334
Pold_max = 1.3513284
den_err = 0.084677536
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.6307105
Pold_max = 1.4111337
den_err = 0.068457645
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.6255305
Pold_max = 1.4566136
den_err = 0.055203446
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.6221090
Pold_max = 1.4914330
den_err = 0.044450540
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.6198666
Pold_max = 1.5182525
den_err = 0.035760654
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.6184198
Pold_max = 1.5390238
den_err = 0.028753479
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.6175120
Pold_max = 1.5551923
den_err = 0.023110540
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.6169694
Pold_max = 1.5678378
den_err = 0.018569794
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.6166736
Pold_max = 1.5777727
den_err = 0.014917675
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.6165431
Pold_max = 1.5856120
den_err = 0.011981082
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.6165214
Pold_max = 1.5918243
den_err = 0.0096201754
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.6165697
Pold_max = 1.5967681
den_err = 0.0077222235
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.6166611
Pold_max = 1.6007187
den_err = 0.0061964641
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.6167768
Pold_max = 1.6038889
den_err = 0.0049698868
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.6169044
Pold_max = 1.6064434
den_err = 0.0039837920
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.6170351
Pold_max = 1.6085101
den_err = 0.0032464001
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.6171635
Pold_max = 1.6101889
den_err = 0.0027979239
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.6172859
Pold_max = 1.6115582
den_err = 0.0024127753
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.6174001
Pold_max = 1.6126792
den_err = 0.0020825305
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.6175051
Pold_max = 1.6136006
den_err = 0.0017995976
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.6176004
Pold_max = 1.6143605
den_err = 0.0015572559
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.6176859
Pold_max = 1.6149894
den_err = 0.0013496319
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.6177619
Pold_max = 1.6155116
den_err = 0.0011716401
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.6178289
Pold_max = 1.6159464
den_err = 0.0010189068
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.6178876
Pold_max = 1.6163095
den_err = 0.00088769001
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.6179386
Pold_max = 1.6166134
den_err = 0.00077479944
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.6179824
Pold_max = 1.6168683
den_err = 0.00067752263
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.6180199
Pold_max = 1.6170823
den_err = 0.00059355729
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.6180517
Pold_max = 1.6172623
den_err = 0.00052095145
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.6180783
Pold_max = 1.6174139
den_err = 0.00045805104
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.6181003
Pold_max = 1.6175414
den_err = 0.00040345451
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.6181182
Pold_max = 1.6176488
den_err = 0.00035597388
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.6181326
Pold_max = 1.6177391
den_err = 0.00031460153
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.6181438
Pold_max = 1.6178149
den_err = 0.00027848203
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.6181522
Pold_max = 1.6178784
den_err = 0.00025031510
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.6181583
Pold_max = 1.6179315
den_err = 0.00023341578
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.6181622
Pold_max = 1.6179757
den_err = 0.00021997528
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.6181644
Pold_max = 1.6180122
den_err = 0.00020780356
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.6181650
Pold_max = 1.6180422
den_err = 0.00019633689
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.6181643
Pold_max = 1.6180666
den_err = 0.00018552331
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.6181625
Pold_max = 1.6180863
den_err = 0.00017531731
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.6181598
Pold_max = 1.6181019
den_err = 0.00016567861
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.6181563
Pold_max = 1.6181140
den_err = 0.00015657122
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.6181521
Pold_max = 1.6181232
den_err = 0.00014796273
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.6181474
Pold_max = 1.6181298
den_err = 0.00013982365
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.6181422
Pold_max = 1.6181343
den_err = 0.00013212700
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.6181368
Pold_max = 1.6181369
den_err = 0.00012484790
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.6181311
Pold_max = 1.6181380
den_err = 0.00011796329
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.6181252
Pold_max = 1.6181377
den_err = 0.00011145169
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.6181192
Pold_max = 1.6181364
den_err = 0.00010529300
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.6181132
Pold_max = 1.6181342
den_err = 9.9468335e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.6181071
Pold_max = 1.6181312
den_err = 9.3959944e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.6181010
Pold_max = 1.6181276
den_err = 8.8751061e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.6180950
Pold_max = 1.6181235
den_err = 8.3825844e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.6180890
Pold_max = 1.6181190
den_err = 7.9169296e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.6180832
Pold_max = 1.6181142
den_err = 7.4767210e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.6180775
Pold_max = 1.6181092
den_err = 7.0606113e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.6180719
Pold_max = 1.6181040
den_err = 6.6673223e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.6180664
Pold_max = 1.6180987
den_err = 6.2956409e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.6180611
Pold_max = 1.6180933
den_err = 5.9444159e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.6180559
Pold_max = 1.6180879
den_err = 5.6125540e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.6180509
Pold_max = 1.6180826
den_err = 5.2990177e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.6180461
Pold_max = 1.6180772
den_err = 5.0028221e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.6180415
Pold_max = 1.6180720
den_err = 4.7230326e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.6180370
Pold_max = 1.6180668
den_err = 4.4587624e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.6180327
Pold_max = 1.6180617
den_err = 4.2091700e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.6180286
Pold_max = 1.6180568
den_err = 3.9734575e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.6180246
Pold_max = 1.6180520
den_err = 3.7508684e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.6180208
Pold_max = 1.6180473
den_err = 3.5406856e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.6180171
Pold_max = 1.6180427
den_err = 3.3422293e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.6180136
Pold_max = 1.6180383
den_err = 3.1548557e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.6180103
Pold_max = 1.6180341
den_err = 2.9779548e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.6180071
Pold_max = 1.6180300
den_err = 2.8109491e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.6180040
Pold_max = 1.6180261
den_err = 2.6532919e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.6180011
Pold_max = 1.6180223
den_err = 2.5044656e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.6179984
Pold_max = 1.6180186
den_err = 2.3639805e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.6179957
Pold_max = 1.6180151
den_err = 2.2313734e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.6179932
Pold_max = 1.6180118
den_err = 2.1062060e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.6179908
Pold_max = 1.6180086
den_err = 1.9880639e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.6179885
Pold_max = 1.6180055
den_err = 1.8765553e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.6179863
Pold_max = 1.6180025
den_err = 1.7713098e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.6179843
Pold_max = 1.6179997
den_err = 1.6719772e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.6179823
Pold_max = 1.6179971
den_err = 1.5782267e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.6179805
Pold_max = 1.6179945
den_err = 1.4897456e-05
Using constant lamb_min = 0.20000000
===============Iteration# 97 =====================
Pmax = 1.6179787
Pold_max = 1.6179921
den_err = 1.4062385e-05
Using constant lamb_min = 0.20000000
===============Iteration# 98 =====================
Pmax = 1.6179770
Pold_max = 1.6179897
den_err = 1.3274265e-05
Using constant lamb_min = 0.20000000
===============Iteration# 99 =====================
Pmax = 1.6179754
Pold_max = 1.6179875
den_err = 1.2530459e-05
Using constant lamb_min = 0.20000000
===============Iteration# 100 =====================
Pmax = 1.6179739
Pold_max = 1.6179854
den_err = 1.1828477e-05
Using constant lamb_min = 0.20000000
===============Iteration# 101 =====================
Pmax = 1.6179725
Pold_max = 1.6179834
den_err = 1.1165970e-05
Using constant lamb_min = 0.20000000
===============Iteration# 102 =====================
Pmax = 1.6179711
Pold_max = 1.6179815
den_err = 1.0540717e-05
Using constant lamb_min = 0.20000000
===============Iteration# 103 =====================
Pmax = 1.6179698
Pold_max = 1.6179797
den_err = 9.9506232e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.8510000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1040000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.57724
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7930000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -510.81252
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7920000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.54
actual force: n=  0 MOL[i].f[n]=  -0.0751326191101
all forces: n= 

s=  0 force(s,n)=  (-0.0751326191101-0j)
s=  1 force(s,n)=  (-0.0800089847459-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0498871701901
all forces: n= 

s=  0 force(s,n)=  (-0.0498871701901-0j)
s=  1 force(s,n)=  (-0.0513141312457-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0583657583447
all forces: n= 

s=  0 force(s,n)=  (-0.0583657583447-0j)
s=  1 force(s,n)=  (-0.0581474137822-0j)
actual force: n=  3 MOL[i].f[n]=  -0.112627781658
all forces: n= 

s=  0 force(s,n)=  (-0.112627781658-0j)
s=  1 force(s,n)=  (-0.112982913749-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0535017861836
all forces: n= 

s=  0 force(s,n)=  (-0.0535017861836-0j)
s=  1 force(s,n)=  (-0.0522659961568-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0483939490447
all forces: n= 

s=  0 force(s,n)=  (-0.0483939490447-0j)
s=  1 force(s,n)=  (-0.0435291308093-0j)
actual force: n=  6 MOL[i].f[n]=  0.142214598545
all forces: n= 

s=  0 force(s,n)=  (0.142214598545-0j)
s=  1 force(s,n)=  (0.107746967659-0j)
actual force: n=  7 MOL[i].f[n]=  0.00861281501942
all forces: n= 

s=  0 force(s,n)=  (0.00861281501942-0j)
s=  1 force(s,n)=  (-6.84081501842e-05-0j)
actual force: n=  8 MOL[i].f[n]=  -0.058330256218
all forces: n= 

s=  0 force(s,n)=  (-0.058330256218-0j)
s=  1 force(s,n)=  (-0.060401078786-0j)
actual force: n=  9 MOL[i].f[n]=  0.0250217955595
all forces: n= 

s=  0 force(s,n)=  (0.0250217955595-0j)
s=  1 force(s,n)=  (0.0302552070612-0j)
actual force: n=  10 MOL[i].f[n]=  0.0174482998255
all forces: n= 

s=  0 force(s,n)=  (0.0174482998255-0j)
s=  1 force(s,n)=  (0.0180741027861-0j)
actual force: n=  11 MOL[i].f[n]=  -0.00393342613738
all forces: n= 

s=  0 force(s,n)=  (-0.00393342613738-0j)
s=  1 force(s,n)=  (-0.00683070140224-0j)
actual force: n=  12 MOL[i].f[n]=  0.0238643628964
all forces: n= 

s=  0 force(s,n)=  (0.0238643628964-0j)
s=  1 force(s,n)=  (0.0219936289791-0j)
actual force: n=  13 MOL[i].f[n]=  0.0411892903862
all forces: n= 

s=  0 force(s,n)=  (0.0411892903862-0j)
s=  1 force(s,n)=  (0.0403079120595-0j)
actual force: n=  14 MOL[i].f[n]=  0.0824452313494
all forces: n= 

s=  0 force(s,n)=  (0.0824452313494-0j)
s=  1 force(s,n)=  (0.0829692156083-0j)
actual force: n=  15 MOL[i].f[n]=  -0.000977874405728
all forces: n= 

s=  0 force(s,n)=  (-0.000977874405728-0j)
s=  1 force(s,n)=  (0.000818526979939-0j)
actual force: n=  16 MOL[i].f[n]=  -0.00109794220312
all forces: n= 

s=  0 force(s,n)=  (-0.00109794220312-0j)
s=  1 force(s,n)=  (-0.000644101308689-0j)
actual force: n=  17 MOL[i].f[n]=  -0.00634815213386
all forces: n= 

s=  0 force(s,n)=  (-0.00634815213386-0j)
s=  1 force(s,n)=  (-0.00714504338033-0j)
actual force: n=  18 MOL[i].f[n]=  0.0989375933805
all forces: n= 

s=  0 force(s,n)=  (0.0989375933805-0j)
s=  1 force(s,n)=  (0.0981217615966-0j)
actual force: n=  19 MOL[i].f[n]=  0.0377174066989
all forces: n= 

s=  0 force(s,n)=  (0.0377174066989-0j)
s=  1 force(s,n)=  (0.0377738461656-0j)
actual force: n=  20 MOL[i].f[n]=  0.01254231896
all forces: n= 

s=  0 force(s,n)=  (0.01254231896-0j)
s=  1 force(s,n)=  (0.0134282886372-0j)
actual force: n=  21 MOL[i].f[n]=  0.0211905550529
all forces: n= 

s=  0 force(s,n)=  (0.0211905550529-0j)
s=  1 force(s,n)=  (0.0198510353382-0j)
actual force: n=  22 MOL[i].f[n]=  0.0347890878894
all forces: n= 

s=  0 force(s,n)=  (0.0347890878894-0j)
s=  1 force(s,n)=  (0.0343750004483-0j)
actual force: n=  23 MOL[i].f[n]=  0.0665987132998
all forces: n= 

s=  0 force(s,n)=  (0.0665987132998-0j)
s=  1 force(s,n)=  (0.066711120676-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0227912335612
all forces: n= 

s=  0 force(s,n)=  (-0.0227912335612-0j)
s=  1 force(s,n)=  (-0.0221018263893-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0113251263253
all forces: n= 

s=  0 force(s,n)=  (-0.0113251263253-0j)
s=  1 force(s,n)=  (-0.0107170255319-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00347891198751
all forces: n= 

s=  0 force(s,n)=  (-0.00347891198751-0j)
s=  1 force(s,n)=  (-0.00233122212576-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0160473011023
all forces: n= 

s=  0 force(s,n)=  (-0.0160473011023-0j)
s=  1 force(s,n)=  (-0.0159719862882-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0255449535115
all forces: n= 

s=  0 force(s,n)=  (-0.0255449535115-0j)
s=  1 force(s,n)=  (-0.0254550792028-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0466347608421
all forces: n= 

s=  0 force(s,n)=  (-0.0466347608421-0j)
s=  1 force(s,n)=  (-0.0466398275138-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0172277741907
all forces: n= 

s=  0 force(s,n)=  (-0.0172277741907-0j)
s=  1 force(s,n)=  (-0.0173566102257-0j)
actual force: n=  31 MOL[i].f[n]=  0.00259401667281
all forces: n= 

s=  0 force(s,n)=  (0.00259401667281-0j)
s=  1 force(s,n)=  (0.00254818043719-0j)
actual force: n=  32 MOL[i].f[n]=  0.0197572501088
all forces: n= 

s=  0 force(s,n)=  (0.0197572501088-0j)
s=  1 force(s,n)=  (0.0198472945786-0j)
actual force: n=  33 MOL[i].f[n]=  -0.20581023657
all forces: n= 

s=  0 force(s,n)=  (-0.20581023657-0j)
s=  1 force(s,n)=  (-0.0884834905605-0j)
actual force: n=  34 MOL[i].f[n]=  0.259414036196
all forces: n= 

s=  0 force(s,n)=  (0.259414036196-0j)
s=  1 force(s,n)=  (0.217762671156-0j)
actual force: n=  35 MOL[i].f[n]=  -0.208512241039
all forces: n= 

s=  0 force(s,n)=  (-0.208512241039-0j)
s=  1 force(s,n)=  (-0.08046599587-0j)
actual force: n=  36 MOL[i].f[n]=  0.0446255248615
all forces: n= 

s=  0 force(s,n)=  (0.0446255248615-0j)
s=  1 force(s,n)=  (0.0300920231271-0j)
actual force: n=  37 MOL[i].f[n]=  -0.116808330656
all forces: n= 

s=  0 force(s,n)=  (-0.116808330656-0j)
s=  1 force(s,n)=  (-0.122597372572-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0236807488317
all forces: n= 

s=  0 force(s,n)=  (-0.0236807488317-0j)
s=  1 force(s,n)=  (-0.0272974151674-0j)
actual force: n=  39 MOL[i].f[n]=  0.197101923173
all forces: n= 

s=  0 force(s,n)=  (0.197101923173-0j)
s=  1 force(s,n)=  (0.0523698185556-0j)
actual force: n=  40 MOL[i].f[n]=  -0.186730381085
all forces: n= 

s=  0 force(s,n)=  (-0.186730381085-0j)
s=  1 force(s,n)=  (-0.130101621171-0j)
actual force: n=  41 MOL[i].f[n]=  0.198269814778
all forces: n= 

s=  0 force(s,n)=  (0.198269814778-0j)
s=  1 force(s,n)=  (0.107669108486-0j)
actual force: n=  42 MOL[i].f[n]=  -0.017562758747
all forces: n= 

s=  0 force(s,n)=  (-0.017562758747-0j)
s=  1 force(s,n)=  (0.00437120350409-0j)
actual force: n=  43 MOL[i].f[n]=  0.0440231514861
all forces: n= 

s=  0 force(s,n)=  (0.0440231514861-0j)
s=  1 force(s,n)=  (0.03099527672-0j)
actual force: n=  44 MOL[i].f[n]=  0.0117361088775
all forces: n= 

s=  0 force(s,n)=  (0.0117361088775-0j)
s=  1 force(s,n)=  (0.00389999277504-0j)
actual force: n=  45 MOL[i].f[n]=  -0.191924681043
all forces: n= 

s=  0 force(s,n)=  (-0.191924681043-0j)
s=  1 force(s,n)=  (-0.0851706678545-0j)
actual force: n=  46 MOL[i].f[n]=  -0.00550370162669
all forces: n= 

s=  0 force(s,n)=  (-0.00550370162669-0j)
s=  1 force(s,n)=  (0.00520348682034-0j)
actual force: n=  47 MOL[i].f[n]=  0.11395658577
all forces: n= 

s=  0 force(s,n)=  (0.11395658577-0j)
s=  1 force(s,n)=  (0.0552713757944-0j)
actual force: n=  48 MOL[i].f[n]=  0.147000559607
all forces: n= 

s=  0 force(s,n)=  (0.147000559607-0j)
s=  1 force(s,n)=  (0.0732410711583-0j)
actual force: n=  49 MOL[i].f[n]=  0.00468812147703
all forces: n= 

s=  0 force(s,n)=  (0.00468812147703-0j)
s=  1 force(s,n)=  (-0.00932422076148-0j)
actual force: n=  50 MOL[i].f[n]=  -0.122927259424
all forces: n= 

s=  0 force(s,n)=  (-0.122927259424-0j)
s=  1 force(s,n)=  (-0.125173725302-0j)
actual force: n=  51 MOL[i].f[n]=  0.0220045407764
all forces: n= 

s=  0 force(s,n)=  (0.0220045407764-0j)
s=  1 force(s,n)=  (0.00988406111225-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0240886974713
all forces: n= 

s=  0 force(s,n)=  (-0.0240886974713-0j)
s=  1 force(s,n)=  (-0.00956741561065-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0991453556506
all forces: n= 

s=  0 force(s,n)=  (-0.0991453556506-0j)
s=  1 force(s,n)=  (-0.0361891094644-0j)
actual force: n=  54 MOL[i].f[n]=  0.153371965124
all forces: n= 

s=  0 force(s,n)=  (0.153371965124-0j)
s=  1 force(s,n)=  (0.167224559-0j)
actual force: n=  55 MOL[i].f[n]=  0.0527727415005
all forces: n= 

s=  0 force(s,n)=  (0.0527727415005-0j)
s=  1 force(s,n)=  (0.0413992112136-0j)
actual force: n=  56 MOL[i].f[n]=  0.0876338758073
all forces: n= 

s=  0 force(s,n)=  (0.0876338758073-0j)
s=  1 force(s,n)=  (0.0427517485611-0j)
actual force: n=  57 MOL[i].f[n]=  0.0231537585774
all forces: n= 

s=  0 force(s,n)=  (0.0231537585774-0j)
s=  1 force(s,n)=  (0.0249601065575-0j)
actual force: n=  58 MOL[i].f[n]=  0.0191258836996
all forces: n= 

s=  0 force(s,n)=  (0.0191258836996-0j)
s=  1 force(s,n)=  (0.0199951549202-0j)
actual force: n=  59 MOL[i].f[n]=  0.0870733578846
all forces: n= 

s=  0 force(s,n)=  (0.0870733578846-0j)
s=  1 force(s,n)=  (0.0850346556056-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0887993574978
all forces: n= 

s=  0 force(s,n)=  (-0.0887993574978-0j)
s=  1 force(s,n)=  (-0.0160993269854-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0153029476869
all forces: n= 

s=  0 force(s,n)=  (-0.0153029476869-0j)
s=  1 force(s,n)=  (-0.00245804950433-0j)
actual force: n=  62 MOL[i].f[n]=  0.0250771351949
all forces: n= 

s=  0 force(s,n)=  (0.0250771351949-0j)
s=  1 force(s,n)=  (0.0165882881245-0j)
actual force: n=  63 MOL[i].f[n]=  0.00298522940047
all forces: n= 

s=  0 force(s,n)=  (0.00298522940047-0j)
s=  1 force(s,n)=  (0.00279669007128-0j)
actual force: n=  64 MOL[i].f[n]=  0.000596572759846
all forces: n= 

s=  0 force(s,n)=  (0.000596572759846-0j)
s=  1 force(s,n)=  (0.00158664743936-0j)
actual force: n=  65 MOL[i].f[n]=  0.00520372190473
all forces: n= 

s=  0 force(s,n)=  (0.00520372190473-0j)
s=  1 force(s,n)=  (0.00367596762845-0j)
actual force: n=  66 MOL[i].f[n]=  0.075692050361
all forces: n= 

s=  0 force(s,n)=  (0.075692050361-0j)
s=  1 force(s,n)=  (0.0225102772523-0j)
actual force: n=  67 MOL[i].f[n]=  0.0198346017283
all forces: n= 

s=  0 force(s,n)=  (0.0198346017283-0j)
s=  1 force(s,n)=  (0.0177937327408-0j)
actual force: n=  68 MOL[i].f[n]=  0.0297902370495
all forces: n= 

s=  0 force(s,n)=  (0.0297902370495-0j)
s=  1 force(s,n)=  (0.0559862947461-0j)
actual force: n=  69 MOL[i].f[n]=  -0.230138605371
all forces: n= 

s=  0 force(s,n)=  (-0.230138605371-0j)
s=  1 force(s,n)=  (-0.229636475041-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0513447187337
all forces: n= 

s=  0 force(s,n)=  (-0.0513447187337-0j)
s=  1 force(s,n)=  (-0.0512849933875-0j)
actual force: n=  71 MOL[i].f[n]=  -0.044655836455
all forces: n= 

s=  0 force(s,n)=  (-0.044655836455-0j)
s=  1 force(s,n)=  (-0.045685195796-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00220445967003
all forces: n= 

s=  0 force(s,n)=  (-0.00220445967003-0j)
s=  1 force(s,n)=  (-0.00181299987299-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00140239491732
all forces: n= 

s=  0 force(s,n)=  (-0.00140239491732-0j)
s=  1 force(s,n)=  (-0.00126529154866-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00996809775418
all forces: n= 

s=  0 force(s,n)=  (-0.00996809775418-0j)
s=  1 force(s,n)=  (-0.00934787345306-0j)
actual force: n=  75 MOL[i].f[n]=  0.00408022561255
all forces: n= 

s=  0 force(s,n)=  (0.00408022561255-0j)
s=  1 force(s,n)=  (0.00338834376032-0j)
actual force: n=  76 MOL[i].f[n]=  -0.000267874749776
all forces: n= 

s=  0 force(s,n)=  (-0.000267874749776-0j)
s=  1 force(s,n)=  (-0.000751516755731-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00570959712155
all forces: n= 

s=  0 force(s,n)=  (-0.00570959712155-0j)
s=  1 force(s,n)=  (-0.00464961836869-0j)
half  5.05016237205 0.27513762811 -0.112627781658 -113.58524633
end  5.05016237205 -0.851140188468 -0.112627781658 0.236264158358
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.05016237205 -0.851140188468 -0.112627781658
n= 0 D(0,1,n)=  -1.40970636009
n= 1 D(0,1,n)=  -0.364204754576
n= 2 D(0,1,n)=  3.77580812859
n= 3 D(0,1,n)=  3.38653125714
n= 4 D(0,1,n)=  0.442578361974
n= 5 D(0,1,n)=  -3.76166423367
n= 6 D(0,1,n)=  5.17575808129
n= 7 D(0,1,n)=  -3.17159243226
n= 8 D(0,1,n)=  2.80744640467
n= 9 D(0,1,n)=  -11.1700819183
n= 10 D(0,1,n)=  8.81022858161
n= 11 D(0,1,n)=  9.85571815024
n= 12 D(0,1,n)=  12.4196320305
n= 13 D(0,1,n)=  -2.65746316007
n= 14 D(0,1,n)=  -7.9731133334
n= 15 D(0,1,n)=  -4.95533829119
n= 16 D(0,1,n)=  0.907757435543
n= 17 D(0,1,n)=  -2.29509170388
n= 18 D(0,1,n)=  -3.27855903817
n= 19 D(0,1,n)=  -1.52603489649
n= 20 D(0,1,n)=  -0.905567529289
n= 21 D(0,1,n)=  0.801632732395
n= 22 D(0,1,n)=  -0.162654810921
n= 23 D(0,1,n)=  1.3651121174
n= 24 D(0,1,n)=  -1.05374492979
n= 25 D(0,1,n)=  -0.844797688702
n= 26 D(0,1,n)=  0.0188957426329
n= 27 D(0,1,n)=  -0.223451410207
n= 28 D(0,1,n)=  -0.350874800657
n= 29 D(0,1,n)=  -0.736270479378
n= 30 D(0,1,n)=  0.397088003729
n= 31 D(0,1,n)=  0.402732744012
n= 32 D(0,1,n)=  1.33895835139
n= 33 D(0,1,n)=  -2.85814934703
n= 34 D(0,1,n)=  -0.762254607725
n= 35 D(0,1,n)=  1.85358335645
n= 36 D(0,1,n)=  1.90398938713
n= 37 D(0,1,n)=  -3.1723283043
n= 38 D(0,1,n)=  -0.647972206445
n= 39 D(0,1,n)=  6.20634179799
n= 40 D(0,1,n)=  4.39029517761
n= 41 D(0,1,n)=  -3.66211444022
n= 42 D(0,1,n)=  0.119716493148
n= 43 D(0,1,n)=  -0.231413092714
n= 44 D(0,1,n)=  -0.11093710999
n= 45 D(0,1,n)=  -6.17846441746
n= 46 D(0,1,n)=  -2.70873014201
n= 47 D(0,1,n)=  -0.791101355084
n= 48 D(0,1,n)=  1.72601967858
n= 49 D(0,1,n)=  0.0948587997656
n= 50 D(0,1,n)=  -7.57499980257
n= 51 D(0,1,n)=  0.731631648294
n= 52 D(0,1,n)=  -0.165706494973
n= 53 D(0,1,n)=  -2.18765285538
n= 54 D(0,1,n)=  8.29774338284
n= 55 D(0,1,n)=  5.82167277906
n= 56 D(0,1,n)=  10.6449033223
n= 57 D(0,1,n)=  0.697169513148
n= 58 D(0,1,n)=  1.18770992843
n= 59 D(0,1,n)=  3.32824588604
n= 60 D(0,1,n)=  -2.7226845556
n= 61 D(0,1,n)=  0.139630988994
n= 62 D(0,1,n)=  1.28661423576
n= 63 D(0,1,n)=  -1.37481804642
n= 64 D(0,1,n)=  -0.013162593893
n= 65 D(0,1,n)=  1.3032373395
n= 66 D(0,1,n)=  4.49647597006
n= 67 D(0,1,n)=  -2.54612707614
n= 68 D(0,1,n)=  -8.59359550142
n= 69 D(0,1,n)=  -10.7726558541
n= 70 D(0,1,n)=  -3.32485376319
n= 71 D(0,1,n)=  1.05900697251
n= 72 D(0,1,n)=  0.317834714311
n= 73 D(0,1,n)=  -0.0603622379521
n= 74 D(0,1,n)=  0.125258363606
n= 75 D(0,1,n)=  -0.67991052221
n= 76 D(0,1,n)=  -0.134903940424
n= 77 D(0,1,n)=  0.477292179659
v=  [-6.4451548400374821e-07, 4.3088856946726902e-05, 3.9269004411378956e-05, -9.0316379359271787e-05, -0.00010811792242608385, -0.00037614721582763513, -0.00070498299633529958, 0.0004535177773256707, -0.00025828879428640544, 0.00049656020958667869, 0.00024483404313374916, 0.0014717532194559134, 0.00058233951873811634, -0.00023612866675827427, -0.001039269208625512, -0.00075540372706470519, -0.00020879077487645519, 0.00024728893349384594, -0.0037947177364265404, -0.0015156489288456311, 0.0001106037082836503, -0.0012783714253706726, -0.0018497338110398736, -0.0019955828642155954, 0.0025543398416955415, 0.00059528713001316485, 0.00036578070549972815, 0.00064866199235053728, 0.00090017418602528036, 0.00098431564098951574, -9.97144058834628e-05, -0.00028797803698137623, 0.00030116037704715887, 0.0011167635343565492, -0.00031707392295545319, 0.00034648281330233028, -0.0014427463421697651, -0.00066541469835604565, 0.00030368123087791036, -0.0012831444618938005, 5.6381915498438134e-05, -0.00027764853548434786, -3.1582612069752138e-05, 0.0042163688754743656, 0.00058713934212216467, 0.00095811227119024854, -0.00041160421936250053, -0.0001756382350421901, -0.00031341741440025654, 0.00033622903796996269, 0.00088082808497792124, 0.00018936734354936115, -0.00030513343858954703, -5.4021738999641581e-05, 0.00064971868032137115, -0.00034357210941180904, 4.0905976815735572e-06, -0.0016445283164728884, 0.0036741555851525264, -0.0028194376138623439, -1.591810292372916e-05, 0.00017237660586363212, -0.00018847192721608303, -0.00024389044535282585, 0.00032873561257589721, -0.00081609618989436433, -0.00028003753934177753, 8.5470258513132294e-05, -0.00027162012600823578, -0.0011448051821586168, 0.0019212983968883636, 0.00020537962235763358, -0.0001494647954810621, -0.00035150388280574585, -0.00067352276073716648, 0.0004144016294841322, -3.2458091806740615e-05, -0.00084374686076068976]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999724
Pold_max = 1.9998994
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9998994
den_err = 1.9992901
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999882
Pold_max = 1.9999724
den_err = 1.9999057
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999978
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999914
Pold_max = 1.9999882
den_err = 1.9999978
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999970
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999915
Pold_max = 1.9999914
den_err = 1.9999970
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999798
Pold_max = 1.9999997
den_err = 0.39999939
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998820
Pold_max = 1.6004758
den_err = 0.31999425
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9421718
Pold_max = 1.4970807
den_err = 0.25597583
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.7153727
Pold_max = 1.4257620
den_err = 0.19218166
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6873258
Pold_max = 1.3717281
den_err = 0.12707608
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.6682913
Pold_max = 1.3174903
den_err = 0.10300433
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.6554163
Pold_max = 1.3577216
den_err = 0.083713155
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.6466862
Pold_max = 1.4198355
den_err = 0.067681376
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.6407398
Pold_max = 1.4669517
den_err = 0.054573997
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.6366730
Pold_max = 1.5028986
den_err = 0.043940438
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.6338854
Pold_max = 1.5304668
den_err = 0.035348907
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.6319748
Pold_max = 1.5517081
den_err = 0.028422999
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.6306695
Pold_max = 1.5681435
den_err = 0.022847080
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.6297838
Pold_max = 1.5809098
den_err = 0.018361401
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.6291896
Pold_max = 1.5908617
den_err = 0.014754331
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.6287978
Pold_max = 1.5986462
den_err = 0.011854424
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.6285462
Pold_max = 1.6047548
den_err = 0.0095232550
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.6283911
Pold_max = 1.6095634
den_err = 0.0076492926
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.6283015
Pold_max = 1.6133600
den_err = 0.0061427898
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.6282557
Pold_max = 1.6163662
den_err = 0.0049315878
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.6282385
Pold_max = 1.6187533
den_err = 0.0039576971
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.6282393
Pold_max = 1.6206537
den_err = 0.0031852724
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.6282504
Pold_max = 1.6221707
den_err = 0.0027258272
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.6282669
Pold_max = 1.6233844
den_err = 0.0023340477
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.6282853
Pold_max = 1.6243576
den_err = 0.0020004042
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.6283034
Pold_max = 1.6251395
den_err = 0.0017164562
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.6283196
Pold_max = 1.6257687
den_err = 0.0014748333
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.6283333
Pold_max = 1.6262756
den_err = 0.0012691652
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.6283438
Pold_max = 1.6266844
den_err = 0.0010939873
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.6283511
Pold_max = 1.6270142
den_err = 0.00094463843
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.6283552
Pold_max = 1.6272801
den_err = 0.00081715933
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.6283563
Pold_max = 1.6274943
den_err = 0.00070819703
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.6283546
Pold_max = 1.6276665
den_err = 0.00061491818
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.6283503
Pold_max = 1.6278045
den_err = 0.00053493201
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.6283437
Pold_max = 1.6279145
den_err = 0.00048309298
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.6283352
Pold_max = 1.6280016
den_err = 0.00043748143
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.6283250
Pold_max = 1.6280701
den_err = 0.00039631011
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.6283134
Pold_max = 1.6281231
den_err = 0.00035913574
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.6283005
Pold_max = 1.6281635
den_err = 0.00032555847
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.6282867
Pold_max = 1.6281935
den_err = 0.00029521843
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.6282722
Pold_max = 1.6282149
den_err = 0.00026779221
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.6282571
Pold_max = 1.6282292
den_err = 0.00024298942
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.6282416
Pold_max = 1.6282378
den_err = 0.00022054951
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.6282258
Pold_max = 1.6282417
den_err = 0.00020023870
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.6282098
Pold_max = 1.6282417
den_err = 0.00018184728
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.6281939
Pold_max = 1.6282385
den_err = 0.00016518708
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.6281780
Pold_max = 1.6282327
den_err = 0.00015460001
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.6281622
Pold_max = 1.6282250
den_err = 0.00014628960
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.6281467
Pold_max = 1.6282156
den_err = 0.00013843338
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.6281314
Pold_max = 1.6282049
den_err = 0.00013100244
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.6281164
Pold_max = 1.6281933
den_err = 0.00012397083
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.6281018
Pold_max = 1.6281809
den_err = 0.00011731507
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.6280875
Pold_max = 1.6281680
den_err = 0.00011101370
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.6280737
Pold_max = 1.6281547
den_err = 0.00010504700
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.6280603
Pold_max = 1.6281413
den_err = 9.9396744e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.6280473
Pold_max = 1.6281278
den_err = 9.4045946e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.6280347
Pold_max = 1.6281143
den_err = 8.8978738e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.6280226
Pold_max = 1.6281009
den_err = 8.4180231e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.6280110
Pold_max = 1.6280876
den_err = 7.9636406e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.6279998
Pold_max = 1.6280746
den_err = 7.5334036e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.6279890
Pold_max = 1.6280619
den_err = 7.1260608e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.6279787
Pold_max = 1.6280495
den_err = 6.7404275e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.6279688
Pold_max = 1.6280374
den_err = 6.3753800e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.6279593
Pold_max = 1.6280256
den_err = 6.0298518e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.6279502
Pold_max = 1.6280143
den_err = 5.7028300e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.6279416
Pold_max = 1.6280033
den_err = 5.3933526e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.6279333
Pold_max = 1.6279927
den_err = 5.1005050e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.6279254
Pold_max = 1.6279824
den_err = 4.8234182e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.6279178
Pold_max = 1.6279726
den_err = 4.5612663e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.6279107
Pold_max = 1.6279632
den_err = 4.3132642e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.6279038
Pold_max = 1.6279541
den_err = 4.0786661e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.6278973
Pold_max = 1.6279454
den_err = 3.8567636e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.6278911
Pold_max = 1.6279371
den_err = 3.6468835e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.6278852
Pold_max = 1.6279291
den_err = 3.4483869e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.6278796
Pold_max = 1.6279215
den_err = 3.2606669e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.6278742
Pold_max = 1.6279143
den_err = 3.0831479e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.6278691
Pold_max = 1.6279073
den_err = 2.9152835e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.6278643
Pold_max = 1.6279007
den_err = 2.7565555e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.6278597
Pold_max = 1.6278944
den_err = 2.6064724e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.6278554
Pold_max = 1.6278884
den_err = 2.4645682e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.6278513
Pold_max = 1.6278826
den_err = 2.3304014e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.6278473
Pold_max = 1.6278772
den_err = 2.2035533e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.6278436
Pold_max = 1.6278720
den_err = 2.0836276e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.6278401
Pold_max = 1.6278671
den_err = 1.9702485e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.6278368
Pold_max = 1.6278624
den_err = 1.8630605e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.6278336
Pold_max = 1.6278579
den_err = 1.7617268e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.6278306
Pold_max = 1.6278537
den_err = 1.6659286e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.6278278
Pold_max = 1.6278497
den_err = 1.5753640e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.6278251
Pold_max = 1.6278459
den_err = 1.4897476e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.6278225
Pold_max = 1.6278422
den_err = 1.4088092e-05
Using constant lamb_min = 0.20000000
===============Iteration# 97 =====================
Pmax = 1.6278201
Pold_max = 1.6278388
den_err = 1.3322931e-05
Using constant lamb_min = 0.20000000
===============Iteration# 98 =====================
Pmax = 1.6278178
Pold_max = 1.6278355
den_err = 1.2599574e-05
Using constant lamb_min = 0.20000000
===============Iteration# 99 =====================
Pmax = 1.6278156
Pold_max = 1.6278324
den_err = 1.1915736e-05
Using constant lamb_min = 0.20000000
===============Iteration# 100 =====================
Pmax = 1.6278136
Pold_max = 1.6278295
den_err = 1.1269251e-05
Using constant lamb_min = 0.20000000
===============Iteration# 101 =====================
Pmax = 1.6278116
Pold_max = 1.6278267
den_err = 1.0658076e-05
Using constant lamb_min = 0.20000000
===============Iteration# 102 =====================
Pmax = 1.6278098
Pold_max = 1.6278241
den_err = 1.0080274e-05
Using constant lamb_min = 0.20000000
===============Iteration# 103 =====================
Pmax = 1.6278080
Pold_max = 1.6278216
den_err = 9.5340184e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.031000000
Time for Fock derivatives = 0.031000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.9750000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1660000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.51881
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.8090000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.74625
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.8080000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.758
actual force: n=  0 MOL[i].f[n]=  -0.151248108586
all forces: n= 

s=  0 force(s,n)=  (-0.151248108586-0j)
s=  1 force(s,n)=  (-0.155984398858-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0773792141017
all forces: n= 

s=  0 force(s,n)=  (-0.0773792141017-0j)
s=  1 force(s,n)=  (-0.0789171021731-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0653565217512
all forces: n= 

s=  0 force(s,n)=  (-0.0653565217512-0j)
s=  1 force(s,n)=  (-0.0656427667732-0j)
actual force: n=  3 MOL[i].f[n]=  -0.121884387235
all forces: n= 

s=  0 force(s,n)=  (-0.121884387235-0j)
s=  1 force(s,n)=  (-0.123209046878-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0695281298391
all forces: n= 

s=  0 force(s,n)=  (-0.0695281298391-0j)
s=  1 force(s,n)=  (-0.0684949873968-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0862237462733
all forces: n= 

s=  0 force(s,n)=  (-0.0862237462733-0j)
s=  1 force(s,n)=  (-0.0813481486026-0j)
actual force: n=  6 MOL[i].f[n]=  0.159539783656
all forces: n= 

s=  0 force(s,n)=  (0.159539783656-0j)
s=  1 force(s,n)=  (0.126110001465-0j)
actual force: n=  7 MOL[i].f[n]=  0.0162378676546
all forces: n= 

s=  0 force(s,n)=  (0.0162378676546-0j)
s=  1 force(s,n)=  (0.00671266834391-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0470987221565
all forces: n= 

s=  0 force(s,n)=  (-0.0470987221565-0j)
s=  1 force(s,n)=  (-0.0497964891859-0j)
actual force: n=  9 MOL[i].f[n]=  0.0604903465284
all forces: n= 

s=  0 force(s,n)=  (0.0604903465284-0j)
s=  1 force(s,n)=  (0.0658070664891-0j)
actual force: n=  10 MOL[i].f[n]=  0.0127537112321
all forces: n= 

s=  0 force(s,n)=  (0.0127537112321-0j)
s=  1 force(s,n)=  (0.0139745137553-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0518307568719
all forces: n= 

s=  0 force(s,n)=  (-0.0518307568719-0j)
s=  1 force(s,n)=  (-0.0537206337384-0j)
actual force: n=  12 MOL[i].f[n]=  0.00261713945244
all forces: n= 

s=  0 force(s,n)=  (0.00261713945244-0j)
s=  1 force(s,n)=  (0.0016259433454-0j)
actual force: n=  13 MOL[i].f[n]=  0.0575984189599
all forces: n= 

s=  0 force(s,n)=  (0.0575984189599-0j)
s=  1 force(s,n)=  (0.0570414694309-0j)
actual force: n=  14 MOL[i].f[n]=  0.141401488421
all forces: n= 

s=  0 force(s,n)=  (0.141401488421-0j)
s=  1 force(s,n)=  (0.141651936526-0j)
actual force: n=  15 MOL[i].f[n]=  0.0163501480195
all forces: n= 

s=  0 force(s,n)=  (0.0163501480195-0j)
s=  1 force(s,n)=  (0.0175154999943-0j)
actual force: n=  16 MOL[i].f[n]=  0.00094554451519
all forces: n= 

s=  0 force(s,n)=  (0.00094554451519-0j)
s=  1 force(s,n)=  (0.00125332753436-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0159018368376
all forces: n= 

s=  0 force(s,n)=  (-0.0159018368376-0j)
s=  1 force(s,n)=  (-0.0163834741616-0j)
actual force: n=  18 MOL[i].f[n]=  0.179429692171
all forces: n= 

s=  0 force(s,n)=  (0.179429692171-0j)
s=  1 force(s,n)=  (0.178596234711-0j)
actual force: n=  19 MOL[i].f[n]=  0.0680998424711
all forces: n= 

s=  0 force(s,n)=  (0.0680998424711-0j)
s=  1 force(s,n)=  (0.0681599840604-0j)
actual force: n=  20 MOL[i].f[n]=  0.0245165274797
all forces: n= 

s=  0 force(s,n)=  (0.0245165274797-0j)
s=  1 force(s,n)=  (0.025406708268-0j)
actual force: n=  21 MOL[i].f[n]=  0.0317942860793
all forces: n= 

s=  0 force(s,n)=  (0.0317942860793-0j)
s=  1 force(s,n)=  (0.0304864279165-0j)
actual force: n=  22 MOL[i].f[n]=  0.0548546489854
all forces: n= 

s=  0 force(s,n)=  (0.0548546489854-0j)
s=  1 force(s,n)=  (0.0543863191794-0j)
actual force: n=  23 MOL[i].f[n]=  0.10828262075
all forces: n= 

s=  0 force(s,n)=  (0.10828262075-0j)
s=  1 force(s,n)=  (0.108385030291-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0516564858832
all forces: n= 

s=  0 force(s,n)=  (-0.0516564858832-0j)
s=  1 force(s,n)=  (-0.0509376141631-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0235882178481
all forces: n= 

s=  0 force(s,n)=  (-0.0235882178481-0j)
s=  1 force(s,n)=  (-0.0229550583868-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00791156882136
all forces: n= 

s=  0 force(s,n)=  (-0.00791156882136-0j)
s=  1 force(s,n)=  (-0.00670412927687-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0270961818089
all forces: n= 

s=  0 force(s,n)=  (-0.0270961818089-0j)
s=  1 force(s,n)=  (-0.0269962353861-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0436825068375
all forces: n= 

s=  0 force(s,n)=  (-0.0436825068375-0j)
s=  1 force(s,n)=  (-0.0436266546962-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0808317380567
all forces: n= 

s=  0 force(s,n)=  (-0.0808317380567-0j)
s=  1 force(s,n)=  (-0.0808587285783-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0196869064065
all forces: n= 

s=  0 force(s,n)=  (-0.0196869064065-0j)
s=  1 force(s,n)=  (-0.0198486660866-0j)
actual force: n=  31 MOL[i].f[n]=  0.00339707809431
all forces: n= 

s=  0 force(s,n)=  (0.00339707809431-0j)
s=  1 force(s,n)=  (0.003370942949-0j)
actual force: n=  32 MOL[i].f[n]=  0.022674723017
all forces: n= 

s=  0 force(s,n)=  (0.022674723017-0j)
s=  1 force(s,n)=  (0.0227969474275-0j)
actual force: n=  33 MOL[i].f[n]=  -0.232278665427
all forces: n= 

s=  0 force(s,n)=  (-0.232278665427-0j)
s=  1 force(s,n)=  (-0.117912839871-0j)
actual force: n=  34 MOL[i].f[n]=  0.294234015397
all forces: n= 

s=  0 force(s,n)=  (0.294234015397-0j)
s=  1 force(s,n)=  (0.251924248378-0j)
actual force: n=  35 MOL[i].f[n]=  -0.246616038141
all forces: n= 

s=  0 force(s,n)=  (-0.246616038141-0j)
s=  1 force(s,n)=  (-0.114691470988-0j)
actual force: n=  36 MOL[i].f[n]=  0.0487023489518
all forces: n= 

s=  0 force(s,n)=  (0.0487023489518-0j)
s=  1 force(s,n)=  (0.0346218278062-0j)
actual force: n=  37 MOL[i].f[n]=  -0.117552525007
all forces: n= 

s=  0 force(s,n)=  (-0.117552525007-0j)
s=  1 force(s,n)=  (-0.124137133839-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0251939533908
all forces: n= 

s=  0 force(s,n)=  (-0.0251939533908-0j)
s=  1 force(s,n)=  (-0.0284403862199-0j)
actual force: n=  39 MOL[i].f[n]=  0.210283849885
all forces: n= 

s=  0 force(s,n)=  (0.210283849885-0j)
s=  1 force(s,n)=  (0.0711507193874-0j)
actual force: n=  40 MOL[i].f[n]=  -0.167712210106
all forces: n= 

s=  0 force(s,n)=  (-0.167712210106-0j)
s=  1 force(s,n)=  (-0.112005840846-0j)
actual force: n=  41 MOL[i].f[n]=  0.23150178646
all forces: n= 

s=  0 force(s,n)=  (0.23150178646-0j)
s=  1 force(s,n)=  (0.135388690921-0j)
actual force: n=  42 MOL[i].f[n]=  0.00283231020301
all forces: n= 

s=  0 force(s,n)=  (0.00283231020301-0j)
s=  1 force(s,n)=  (0.0222836191147-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0102481590411
all forces: n= 

s=  0 force(s,n)=  (-0.0102481590411-0j)
s=  1 force(s,n)=  (-0.0196446045171-0j)
actual force: n=  44 MOL[i].f[n]=  0.00269872727877
all forces: n= 

s=  0 force(s,n)=  (0.00269872727877-0j)
s=  1 force(s,n)=  (-0.00432677923974-0j)
actual force: n=  45 MOL[i].f[n]=  -0.228777478591
all forces: n= 

s=  0 force(s,n)=  (-0.228777478591-0j)
s=  1 force(s,n)=  (-0.122050317075-0j)
actual force: n=  46 MOL[i].f[n]=  -0.00367830721893
all forces: n= 

s=  0 force(s,n)=  (-0.00367830721893-0j)
s=  1 force(s,n)=  (0.00412946008063-0j)
actual force: n=  47 MOL[i].f[n]=  0.144175911172
all forces: n= 

s=  0 force(s,n)=  (0.144175911172-0j)
s=  1 force(s,n)=  (0.0854132344187-0j)
actual force: n=  48 MOL[i].f[n]=  0.171999684217
all forces: n= 

s=  0 force(s,n)=  (0.171999684217-0j)
s=  1 force(s,n)=  (0.0977921384362-0j)
actual force: n=  49 MOL[i].f[n]=  0.00320175059513
all forces: n= 

s=  0 force(s,n)=  (0.00320175059513-0j)
s=  1 force(s,n)=  (-0.01147555212-0j)
actual force: n=  50 MOL[i].f[n]=  -0.173268070366
all forces: n= 

s=  0 force(s,n)=  (-0.173268070366-0j)
s=  1 force(s,n)=  (-0.174996933725-0j)
actual force: n=  51 MOL[i].f[n]=  0.0181035162625
all forces: n= 

s=  0 force(s,n)=  (0.0181035162625-0j)
s=  1 force(s,n)=  (0.00486351937503-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0259015404646
all forces: n= 

s=  0 force(s,n)=  (-0.0259015404646-0j)
s=  1 force(s,n)=  (-0.0100914633402-0j)
actual force: n=  53 MOL[i].f[n]=  -0.102942921156
all forces: n= 

s=  0 force(s,n)=  (-0.102942921156-0j)
s=  1 force(s,n)=  (-0.039291303044-0j)
actual force: n=  54 MOL[i].f[n]=  0.0981370659378
all forces: n= 

s=  0 force(s,n)=  (0.0981370659378-0j)
s=  1 force(s,n)=  (0.112656933222-0j)
actual force: n=  55 MOL[i].f[n]=  0.0441183894381
all forces: n= 

s=  0 force(s,n)=  (0.0441183894381-0j)
s=  1 force(s,n)=  (0.0329013871492-0j)
actual force: n=  56 MOL[i].f[n]=  0.0936745648511
all forces: n= 

s=  0 force(s,n)=  (0.0936745648511-0j)
s=  1 force(s,n)=  (0.0497527472203-0j)
actual force: n=  57 MOL[i].f[n]=  0.0313074221474
all forces: n= 

s=  0 force(s,n)=  (0.0313074221474-0j)
s=  1 force(s,n)=  (0.0331981302142-0j)
actual force: n=  58 MOL[i].f[n]=  0.019873382295
all forces: n= 

s=  0 force(s,n)=  (0.019873382295-0j)
s=  1 force(s,n)=  (0.0212424548422-0j)
actual force: n=  59 MOL[i].f[n]=  0.113945567582
all forces: n= 

s=  0 force(s,n)=  (0.113945567582-0j)
s=  1 force(s,n)=  (0.111483096213-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0972020538308
all forces: n= 

s=  0 force(s,n)=  (-0.0972020538308-0j)
s=  1 force(s,n)=  (-0.0213429517796-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0211483375079
all forces: n= 

s=  0 force(s,n)=  (-0.0211483375079-0j)
s=  1 force(s,n)=  (-0.00704573287315-0j)
actual force: n=  62 MOL[i].f[n]=  0.0164978855483
all forces: n= 

s=  0 force(s,n)=  (0.0164978855483-0j)
s=  1 force(s,n)=  (0.00790813472193-0j)
actual force: n=  63 MOL[i].f[n]=  0.00853896125226
all forces: n= 

s=  0 force(s,n)=  (0.00853896125226-0j)
s=  1 force(s,n)=  (0.00831151128023-0j)
actual force: n=  64 MOL[i].f[n]=  0.00179279989821
all forces: n= 

s=  0 force(s,n)=  (0.00179279989821-0j)
s=  1 force(s,n)=  (0.00298839975681-0j)
actual force: n=  65 MOL[i].f[n]=  0.00760008581798
all forces: n= 

s=  0 force(s,n)=  (0.00760008581798-0j)
s=  1 force(s,n)=  (0.00590809387823-0j)
actual force: n=  66 MOL[i].f[n]=  0.0963232720485
all forces: n= 

s=  0 force(s,n)=  (0.0963232720485-0j)
s=  1 force(s,n)=  (0.0395521793374-0j)
actual force: n=  67 MOL[i].f[n]=  0.0223133783554
all forces: n= 

s=  0 force(s,n)=  (0.0223133783554-0j)
s=  1 force(s,n)=  (0.0203903498519-0j)
actual force: n=  68 MOL[i].f[n]=  0.0338485686217
all forces: n= 

s=  0 force(s,n)=  (0.0338485686217-0j)
s=  1 force(s,n)=  (0.0589340143796-0j)
actual force: n=  69 MOL[i].f[n]=  -0.201493025664
all forces: n= 

s=  0 force(s,n)=  (-0.201493025664-0j)
s=  1 force(s,n)=  (-0.201063536942-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0422613517541
all forces: n= 

s=  0 force(s,n)=  (-0.0422613517541-0j)
s=  1 force(s,n)=  (-0.0420603828651-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0395534797937
all forces: n= 

s=  0 force(s,n)=  (-0.0395534797937-0j)
s=  1 force(s,n)=  (-0.0407059006487-0j)
actual force: n=  72 MOL[i].f[n]=  1.87914119716e-05
all forces: n= 

s=  0 force(s,n)=  (1.87914119716e-05-0j)
s=  1 force(s,n)=  (0.000486043663587-0j)
actual force: n=  73 MOL[i].f[n]=  0.00222085569309
all forces: n= 

s=  0 force(s,n)=  (0.00222085569309-0j)
s=  1 force(s,n)=  (0.0020481297408-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00176520679438
all forces: n= 

s=  0 force(s,n)=  (-0.00176520679438-0j)
s=  1 force(s,n)=  (-0.00105072647339-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00514532479191
all forces: n= 

s=  0 force(s,n)=  (-0.00514532479191-0j)
s=  1 force(s,n)=  (-0.00571218871979-0j)
actual force: n=  76 MOL[i].f[n]=  0.00103881614154
all forces: n= 

s=  0 force(s,n)=  (0.00103881614154-0j)
s=  1 force(s,n)=  (-6.91419990594e-05-0j)
actual force: n=  77 MOL[i].f[n]=  0.00367610341087
all forces: n= 

s=  0 force(s,n)=  (0.00367610341087-0j)
s=  1 force(s,n)=  (0.004929236391-0j)
half  5.04835604446 -1.97741800505 -0.121884387235 -113.536945133
end  5.04835604446 -3.1962618774 -0.121884387235 0.188979926481
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.04835604446 -3.1962618774 -0.121884387235
n= 0 D(0,1,n)=  -3.94201282002
n= 1 D(0,1,n)=  -0.284950028475
n= 2 D(0,1,n)=  3.32860777995
n= 3 D(0,1,n)=  1.06026916738
n= 4 D(0,1,n)=  0.332975560577
n= 5 D(0,1,n)=  1.19875759497
n= 6 D(0,1,n)=  2.29190127305
n= 7 D(0,1,n)=  0.415938305211
n= 8 D(0,1,n)=  -2.47906084307
n= 9 D(0,1,n)=  4.78192637513
n= 10 D(0,1,n)=  -2.87626621342
n= 11 D(0,1,n)=  -6.5340177425
n= 12 D(0,1,n)=  -0.961041937222
n= 13 D(0,1,n)=  7.59658526479
n= 14 D(0,1,n)=  6.42728611856
n= 15 D(0,1,n)=  -4.93185614476
n= 16 D(0,1,n)=  -3.87502640931
n= 17 D(0,1,n)=  -1.20678690183
n= 18 D(0,1,n)=  2.49962111203
n= 19 D(0,1,n)=  0.7684788706
n= 20 D(0,1,n)=  -0.407375093365
n= 21 D(0,1,n)=  1.46404774249
n= 22 D(0,1,n)=  -1.50019620865
n= 23 D(0,1,n)=  -2.15599707047
n= 24 D(0,1,n)=  -2.25500706589
n= 25 D(0,1,n)=  -1.45444514106
n= 26 D(0,1,n)=  -1.51217896827
n= 27 D(0,1,n)=  -0.278947501848
n= 28 D(0,1,n)=  -0.798272131115
n= 29 D(0,1,n)=  -0.813719234983
n= 30 D(0,1,n)=  0.219354417633
n= 31 D(0,1,n)=  0.244392583076
n= 32 D(0,1,n)=  0.0525459839044
n= 33 D(0,1,n)=  -0.47425136633
n= 34 D(0,1,n)=  -0.830524056879
n= 35 D(0,1,n)=  2.96161629948
n= 36 D(0,1,n)=  -1.44624663417
n= 37 D(0,1,n)=  1.74464593531
n= 38 D(0,1,n)=  0.387455940274
n= 39 D(0,1,n)=  -0.310916421466
n= 40 D(0,1,n)=  0.885635225917
n= 41 D(0,1,n)=  0.104539534098
n= 42 D(0,1,n)=  0.0938350883351
n= 43 D(0,1,n)=  -0.0179686212412
n= 44 D(0,1,n)=  -0.126094340235
n= 45 D(0,1,n)=  0.081459163941
n= 46 D(0,1,n)=  -1.99633517361
n= 47 D(0,1,n)=  -3.56210076768
n= 48 D(0,1,n)=  1.43543556827
n= 49 D(0,1,n)=  1.96753867939
n= 50 D(0,1,n)=  6.71322992844
n= 51 D(0,1,n)=  2.19218005433
n= 52 D(0,1,n)=  -0.0533727490483
n= 53 D(0,1,n)=  0.530031979231
n= 54 D(0,1,n)=  4.87149032358
n= 55 D(0,1,n)=  0.683487348439
n= 56 D(0,1,n)=  2.91100565437
n= 57 D(0,1,n)=  -0.850650171907
n= 58 D(0,1,n)=  -0.997754458559
n= 59 D(0,1,n)=  -2.8627012492
n= 60 D(0,1,n)=  -3.41185670601
n= 61 D(0,1,n)=  -0.335993117845
n= 62 D(0,1,n)=  2.31426439775
n= 63 D(0,1,n)=  -0.178425588778
n= 64 D(0,1,n)=  -0.051406419329
n= 65 D(0,1,n)=  -0.129339611953
n= 66 D(0,1,n)=  3.46431571506
n= 67 D(0,1,n)=  0.296322696188
n= 68 D(0,1,n)=  -4.5499287657
n= 69 D(0,1,n)=  -6.20841268089
n= 70 D(0,1,n)=  0.253703739962
n= 71 D(0,1,n)=  -0.324655727976
n= 72 D(0,1,n)=  0.0917069428278
n= 73 D(0,1,n)=  0.127561234092
n= 74 D(0,1,n)=  0.0218965546343
n= 75 D(0,1,n)=  0.702082095237
n= 76 D(0,1,n)=  -0.24475471502
n= 77 D(0,1,n)=  -0.287281448444
v=  [-0.00013880631554425479, -2.7595342726754738e-05, -2.0432731863130347e-05, -0.00020165506978681033, -0.00017163033037085351, -0.00045491069990962732, -0.00055924693459423231, 0.00046835071008282525, -0.00030131243467774121, 0.00055181680248401392, 0.00025648427610358847, 0.0014244069700723437, 0.00058473021771041013, -0.00018351378569621146, -0.00091010207817984246, -0.00074046822867900573, -0.00020792704088680797, 0.00023276295745164793, -0.0018416140997121852, -0.00077437780264302683, 0.00037746767266314061, -0.00093228859472668205, -0.0012526374602207324, -0.00081691963506834735, 0.0019920557001048915, 0.00033852787514676298, 0.00027966277457016752, 0.00035371832616246882, 0.00042468731463483396, 0.00010445701976507678, -0.00031400763702502322, -0.00025100062538402395, 0.00054797618244711182, 0.000934817136875132, -8.6597227993240753e-05, 0.00015330579629874708, -0.00091261816938398277, -0.0019449814262370818, 2.9443442274827641e-05, -0.0011184268419408784, -7.4988877364640203e-05, -9.6310675722514568e-05, -7.5273496931828048e-07, 0.0041048170110606968, 0.00061651516057723065, 0.00074912910736236787, -0.00041496427160574536, -4.3936730811438561e-05, -0.00015629950923511693, 0.00033915376628360604, 0.00072255153713568683, 0.00020590450502281147, -0.00032879392260074279, -0.00014805781934038508, 0.00073936471827410648, -0.00030327093700369139, 8.9660239647120621e-05, -0.0013037450307621899, 0.0038904786182270613, -0.0015791328474738372, -0.00010471002800862014, 0.00015305806756464428, -0.00017340147386726374, -0.00015094330782087551, 0.00034825035374679871, -0.00073336877131159313, -0.00019204836196749594, 0.00010585303584390055, -0.00024070020764393213, -0.0033380696103259117, 0.0014612808891691781, -0.00022516252646361706, -0.00014926024976392527, -0.00032732972702196754, -0.00069273714921399621, 0.0003583944411445657, -2.1150511888575401e-05, -0.00080373224080667054]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999721
Pold_max = 1.9998976
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9998976
den_err = 1.9992812
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999874
Pold_max = 1.9999721
den_err = 1.9999046
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999979
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999913
Pold_max = 1.9999874
den_err = 1.9999978
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999971
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999913
Pold_max = 1.9999913
den_err = 1.9999971
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999795
Pold_max = 1.9999997
den_err = 0.39999941
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998808
Pold_max = 1.6004583
den_err = 0.31999410
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9444463
Pold_max = 1.4969624
den_err = 0.25597554
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.7239499
Pold_max = 1.4089062
den_err = 0.19251435
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6958481
Pold_max = 1.3576919
den_err = 0.12752449
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.6766406
Pold_max = 1.3051934
den_err = 0.10279564
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.6635479
Pold_max = 1.3593063
den_err = 0.082633026
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.6545983
Pold_max = 1.4227732
den_err = 0.066803564
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.6484482
Pold_max = 1.4709281
den_err = 0.053860869
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.6441990
Pold_max = 1.5076622
den_err = 0.043361399
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.6412505
Pold_max = 1.5358194
den_err = 0.034879009
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.6391988
Pold_max = 1.5574953
den_err = 0.028041883
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.6377700
Pold_max = 1.5742463
den_err = 0.022538143
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.6367761
Pold_max = 1.5872368
den_err = 0.018111110
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.6360868
Pold_max = 1.5973435
den_err = 0.014551672
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.6356114
Pold_max = 1.6052300
den_err = 0.011690435
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.6352860
Pold_max = 1.6114013
den_err = 0.0093906549
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.6350654
Pold_max = 1.6162434
den_err = 0.0075421662
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.6349178
Pold_max = 1.6200519
den_err = 0.0060563352
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.6348203
Pold_max = 1.6230546
den_err = 0.0048619069
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.6347569
Pold_max = 1.6254272
den_err = 0.0039016268
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.6347162
Pold_max = 1.6273058
den_err = 0.0032533054
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.6346902
Pold_max = 1.6287961
den_err = 0.0027860520
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.6346732
Pold_max = 1.6299801
den_err = 0.0023873500
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.6346613
Pold_max = 1.6309221
den_err = 0.0020475818
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.6346519
Pold_max = 1.6316723
den_err = 0.0017582237
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.6346433
Pold_max = 1.6322701
den_err = 0.0015118277
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.6346343
Pold_max = 1.6327465
den_err = 0.0013019518
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.6346242
Pold_max = 1.6331258
den_err = 0.0011230665
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.6346128
Pold_max = 1.6334275
den_err = 0.00097045182
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.6345997
Pold_max = 1.6336669
den_err = 0.00084009583
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.6345850
Pold_max = 1.6338561
den_err = 0.00072859860
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.6345689
Pold_max = 1.6340048
den_err = 0.00063308513
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.6345513
Pold_max = 1.6341208
den_err = 0.00056206524
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.6345326
Pold_max = 1.6342104
den_err = 0.00050923902
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.6345128
Pold_max = 1.6342786
den_err = 0.00046150201
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.6344923
Pold_max = 1.6343294
den_err = 0.00041835838
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.6344711
Pold_max = 1.6343661
den_err = 0.00037935789
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.6344494
Pold_max = 1.6343913
den_err = 0.00034409308
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.6344275
Pold_max = 1.6344073
den_err = 0.00031219612
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.6344054
Pold_max = 1.6344157
den_err = 0.00028333552
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.6343833
Pold_max = 1.6344181
den_err = 0.00025721288
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.6343613
Pold_max = 1.6344155
den_err = 0.00023355980
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.6343395
Pold_max = 1.6344091
den_err = 0.00021213494
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.6343179
Pold_max = 1.6343995
den_err = 0.00019272134
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.6342968
Pold_max = 1.6343875
den_err = 0.00017512394
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.6342761
Pold_max = 1.6343736
den_err = 0.00015916731
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.6342558
Pold_max = 1.6343582
den_err = 0.00014469367
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.6342361
Pold_max = 1.6343418
den_err = 0.00013156099
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.6342169
Pold_max = 1.6343246
den_err = 0.00011964140
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.6341983
Pold_max = 1.6343069
den_err = 0.00011151409
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.6341803
Pold_max = 1.6342889
den_err = 0.00010554754
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.6341629
Pold_max = 1.6342708
den_err = 9.9901053e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.6341461
Pold_max = 1.6342527
den_err = 9.4555989e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.6341299
Pold_max = 1.6342347
den_err = 8.9495282e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.6341143
Pold_max = 1.6342170
den_err = 8.4703184e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.6340994
Pold_max = 1.6341996
den_err = 8.0165089e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.6340850
Pold_max = 1.6341825
den_err = 7.5867379e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.6340712
Pold_max = 1.6341659
den_err = 7.1797304e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.6340580
Pold_max = 1.6341497
den_err = 6.7942891e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.6340454
Pold_max = 1.6341340
den_err = 6.4292859e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.6340333
Pold_max = 1.6341188
den_err = 6.0836559e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.6340218
Pold_max = 1.6341041
den_err = 5.7563919e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.6340108
Pold_max = 1.6340900
den_err = 5.4465402e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.6340003
Pold_max = 1.6340763
den_err = 5.1531964e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.6339903
Pold_max = 1.6340632
den_err = 4.8755026e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.6339807
Pold_max = 1.6340506
den_err = 4.6126444e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.6339716
Pold_max = 1.6340386
den_err = 4.3638483e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.6339630
Pold_max = 1.6340270
den_err = 4.1283798e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.6339547
Pold_max = 1.6340159
den_err = 3.9055410e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.6339469
Pold_max = 1.6340053
den_err = 3.6946692e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.6339394
Pold_max = 1.6339952
den_err = 3.4951345e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.6339323
Pold_max = 1.6339855
den_err = 3.3063391e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.6339256
Pold_max = 1.6339763
den_err = 3.1277152e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.6339192
Pold_max = 1.6339675
den_err = 2.9587236e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.6339131
Pold_max = 1.6339591
den_err = 2.7988527e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.6339073
Pold_max = 1.6339511
den_err = 2.6476168e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.6339019
Pold_max = 1.6339435
den_err = 2.5045553e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.6338967
Pold_max = 1.6339363
den_err = 2.3692310e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.6338917
Pold_max = 1.6339294
den_err = 2.2412296e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.6338871
Pold_max = 1.6339229
den_err = 2.1201581e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.6338826
Pold_max = 1.6339166
den_err = 2.0056442e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.6338784
Pold_max = 1.6339107
den_err = 1.8973347e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.6338744
Pold_max = 1.6339051
den_err = 1.7948952e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.6338707
Pold_max = 1.6338998
den_err = 1.6980090e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.6338671
Pold_max = 1.6338947
den_err = 1.6063759e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.6338637
Pold_max = 1.6338899
den_err = 1.5197117e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.6338605
Pold_max = 1.6338853
den_err = 1.4377475e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.6338574
Pold_max = 1.6338810
den_err = 1.3602284e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.6338545
Pold_max = 1.6338769
den_err = 1.2869133e-05
Using constant lamb_min = 0.20000000
===============Iteration# 97 =====================
Pmax = 1.6338518
Pold_max = 1.6338730
den_err = 1.2175741e-05
Using constant lamb_min = 0.20000000
===============Iteration# 98 =====================
Pmax = 1.6338492
Pold_max = 1.6338693
den_err = 1.1519949e-05
Using constant lamb_min = 0.20000000
===============Iteration# 99 =====================
Pmax = 1.6338468
Pold_max = 1.6338658
den_err = 1.0899714e-05
Using constant lamb_min = 0.20000000
===============Iteration# 100 =====================
Pmax = 1.6338445
Pold_max = 1.6338625
den_err = 1.0313101e-05
Using constant lamb_min = 0.20000000
===============Iteration# 101 =====================
Pmax = 1.6338423
Pold_max = 1.6338594
den_err = 9.7582841e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.8020000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1840000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.27712
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7910000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.49866
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7930000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.57
actual force: n=  0 MOL[i].f[n]=  -0.187504334282
all forces: n= 

s=  0 force(s,n)=  (-0.187504334282-0j)
s=  1 force(s,n)=  (-0.192177205801-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0891793077339
all forces: n= 

s=  0 force(s,n)=  (-0.0891793077339-0j)
s=  1 force(s,n)=  (-0.0907120171617-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0665008016881
all forces: n= 

s=  0 force(s,n)=  (-0.0665008016881-0j)
s=  1 force(s,n)=  (-0.0668443109682-0j)
actual force: n=  3 MOL[i].f[n]=  -0.121604707638
all forces: n= 

s=  0 force(s,n)=  (-0.121604707638-0j)
s=  1 force(s,n)=  (-0.123114585475-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0724057935832
all forces: n= 

s=  0 force(s,n)=  (-0.0724057935832-0j)
s=  1 force(s,n)=  (-0.0715346416481-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0998342558068
all forces: n= 

s=  0 force(s,n)=  (-0.0998342558068-0j)
s=  1 force(s,n)=  (-0.0950277965566-0j)
actual force: n=  6 MOL[i].f[n]=  0.171361266242
all forces: n= 

s=  0 force(s,n)=  (0.171361266242-0j)
s=  1 force(s,n)=  (0.138213272696-0j)
actual force: n=  7 MOL[i].f[n]=  0.0243363773423
all forces: n= 

s=  0 force(s,n)=  (0.0243363773423-0j)
s=  1 force(s,n)=  (0.0148471588137-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0322640198034
all forces: n= 

s=  0 force(s,n)=  (-0.0322640198034-0j)
s=  1 force(s,n)=  (-0.0346276369661-0j)
actual force: n=  9 MOL[i].f[n]=  0.083788778613
all forces: n= 

s=  0 force(s,n)=  (0.083788778613-0j)
s=  1 force(s,n)=  (0.0892584208521-0j)
actual force: n=  10 MOL[i].f[n]=  0.00302329487599
all forces: n= 

s=  0 force(s,n)=  (0.00302329487599-0j)
s=  1 force(s,n)=  (0.00443729867796-0j)
actual force: n=  11 MOL[i].f[n]=  -0.10020884291
all forces: n= 

s=  0 force(s,n)=  (-0.10020884291-0j)
s=  1 force(s,n)=  (-0.101702496134-0j)
actual force: n=  12 MOL[i].f[n]=  -0.022146832898
all forces: n= 

s=  0 force(s,n)=  (-0.022146832898-0j)
s=  1 force(s,n)=  (-0.0229316404347-0j)
actual force: n=  13 MOL[i].f[n]=  0.0639299619165
all forces: n= 

s=  0 force(s,n)=  (0.0639299619165-0j)
s=  1 force(s,n)=  (0.0634314290955-0j)
actual force: n=  14 MOL[i].f[n]=  0.179547783765
all forces: n= 

s=  0 force(s,n)=  (0.179547783765-0j)
s=  1 force(s,n)=  (0.179731213318-0j)
actual force: n=  15 MOL[i].f[n]=  0.0330248221768
all forces: n= 

s=  0 force(s,n)=  (0.0330248221768-0j)
s=  1 force(s,n)=  (0.0340623412579-0j)
actual force: n=  16 MOL[i].f[n]=  0.00401409792562
all forces: n= 

s=  0 force(s,n)=  (0.00401409792562-0j)
s=  1 force(s,n)=  (0.00424410625318-0j)
actual force: n=  17 MOL[i].f[n]=  -0.022424839541
all forces: n= 

s=  0 force(s,n)=  (-0.022424839541-0j)
s=  1 force(s,n)=  (-0.0228735388725-0j)
actual force: n=  18 MOL[i].f[n]=  0.219484305575
all forces: n= 

s=  0 force(s,n)=  (0.219484305575-0j)
s=  1 force(s,n)=  (0.218640773396-0j)
actual force: n=  19 MOL[i].f[n]=  0.082701103935
all forces: n= 

s=  0 force(s,n)=  (0.082701103935-0j)
s=  1 force(s,n)=  (0.0827892566447-0j)
actual force: n=  20 MOL[i].f[n]=  0.03107011515
all forces: n= 

s=  0 force(s,n)=  (0.03107011515-0j)
s=  1 force(s,n)=  (0.0319552117716-0j)
actual force: n=  21 MOL[i].f[n]=  0.0362585147659
all forces: n= 

s=  0 force(s,n)=  (0.0362585147659-0j)
s=  1 force(s,n)=  (0.0349338390715-0j)
actual force: n=  22 MOL[i].f[n]=  0.0628628483471
all forces: n= 

s=  0 force(s,n)=  (0.0628628483471-0j)
s=  1 force(s,n)=  (0.062354998807-0j)
actual force: n=  23 MOL[i].f[n]=  0.126011591243
all forces: n= 

s=  0 force(s,n)=  (0.126011591243-0j)
s=  1 force(s,n)=  (0.126099449963-0j)
actual force: n=  24 MOL[i].f[n]=  -0.07115709487
all forces: n= 

s=  0 force(s,n)=  (-0.07115709487-0j)
s=  1 force(s,n)=  (-0.0704265244814-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0322402548353
all forces: n= 

s=  0 force(s,n)=  (-0.0322402548353-0j)
s=  1 force(s,n)=  (-0.0315720390855-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0112700038047
all forces: n= 

s=  0 force(s,n)=  (-0.0112700038047-0j)
s=  1 force(s,n)=  (-0.0100134407039-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0333655643374
all forces: n= 

s=  0 force(s,n)=  (-0.0333655643374-0j)
s=  1 force(s,n)=  (-0.0332601913977-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0528922522331
all forces: n= 

s=  0 force(s,n)=  (-0.0528922522331-0j)
s=  1 force(s,n)=  (-0.0528416421675-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0977500069397
all forces: n= 

s=  0 force(s,n)=  (-0.0977500069397-0j)
s=  1 force(s,n)=  (-0.0978034615061-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0190020075928
all forces: n= 

s=  0 force(s,n)=  (-0.0190020075928-0j)
s=  1 force(s,n)=  (-0.0191796111746-0j)
actual force: n=  31 MOL[i].f[n]=  0.00382176284727
all forces: n= 

s=  0 force(s,n)=  (0.00382176284727-0j)
s=  1 force(s,n)=  (0.00380805436061-0j)
actual force: n=  32 MOL[i].f[n]=  0.0221672763061
all forces: n= 

s=  0 force(s,n)=  (0.0221672763061-0j)
s=  1 force(s,n)=  (0.0223071756431-0j)
actual force: n=  33 MOL[i].f[n]=  -0.245208877909
all forces: n= 

s=  0 force(s,n)=  (-0.245208877909-0j)
s=  1 force(s,n)=  (-0.134294171519-0j)
actual force: n=  34 MOL[i].f[n]=  0.306767472842
all forces: n= 

s=  0 force(s,n)=  (0.306767472842-0j)
s=  1 force(s,n)=  (0.262682733201-0j)
actual force: n=  35 MOL[i].f[n]=  -0.266259866949
all forces: n= 

s=  0 force(s,n)=  (-0.266259866949-0j)
s=  1 force(s,n)=  (-0.132276700574-0j)
actual force: n=  36 MOL[i].f[n]=  0.0473827122855
all forces: n= 

s=  0 force(s,n)=  (0.0473827122855-0j)
s=  1 force(s,n)=  (0.0335739192986-0j)
actual force: n=  37 MOL[i].f[n]=  -0.105542870727
all forces: n= 

s=  0 force(s,n)=  (-0.105542870727-0j)
s=  1 force(s,n)=  (-0.111700576551-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0246561171673
all forces: n= 

s=  0 force(s,n)=  (-0.0246561171673-0j)
s=  1 force(s,n)=  (-0.0275268430084-0j)
actual force: n=  39 MOL[i].f[n]=  0.207266896841
all forces: n= 

s=  0 force(s,n)=  (0.207266896841-0j)
s=  1 force(s,n)=  (0.074216895233-0j)
actual force: n=  40 MOL[i].f[n]=  -0.128992835226
all forces: n= 

s=  0 force(s,n)=  (-0.128992835226-0j)
s=  1 force(s,n)=  (-0.0732360972757-0j)
actual force: n=  41 MOL[i].f[n]=  0.247943564604
all forces: n= 

s=  0 force(s,n)=  (0.247943564604-0j)
s=  1 force(s,n)=  (0.147623524124-0j)
actual force: n=  42 MOL[i].f[n]=  0.0297090110567
all forces: n= 

s=  0 force(s,n)=  (0.0297090110567-0j)
s=  1 force(s,n)=  (0.0470246282003-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0741820913284
all forces: n= 

s=  0 force(s,n)=  (-0.0741820913284-0j)
s=  1 force(s,n)=  (-0.0814403878094-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00829422816398
all forces: n= 

s=  0 force(s,n)=  (-0.00829422816398-0j)
s=  1 force(s,n)=  (-0.0145224713903-0j)
actual force: n=  45 MOL[i].f[n]=  -0.25675829469
all forces: n= 

s=  0 force(s,n)=  (-0.25675829469-0j)
s=  1 force(s,n)=  (-0.151030378607-0j)
actual force: n=  46 MOL[i].f[n]=  -0.00160434287139
all forces: n= 

s=  0 force(s,n)=  (-0.00160434287139-0j)
s=  1 force(s,n)=  (0.00327880993288-0j)
actual force: n=  47 MOL[i].f[n]=  0.168837768262
all forces: n= 

s=  0 force(s,n)=  (0.168837768262-0j)
s=  1 force(s,n)=  (0.110858467908-0j)
actual force: n=  48 MOL[i].f[n]=  0.190067173061
all forces: n= 

s=  0 force(s,n)=  (0.190067173061-0j)
s=  1 force(s,n)=  (0.116768456198-0j)
actual force: n=  49 MOL[i].f[n]=  0.00450304846672
all forces: n= 

s=  0 force(s,n)=  (0.00450304846672-0j)
s=  1 force(s,n)=  (-0.010520324648-0j)
actual force: n=  50 MOL[i].f[n]=  -0.208207349556
all forces: n= 

s=  0 force(s,n)=  (-0.208207349556-0j)
s=  1 force(s,n)=  (-0.209904588186-0j)
actual force: n=  51 MOL[i].f[n]=  0.0135621426797
all forces: n= 

s=  0 force(s,n)=  (0.0135621426797-0j)
s=  1 force(s,n)=  (-0.00048754453799-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0259533494928
all forces: n= 

s=  0 force(s,n)=  (-0.0259533494928-0j)
s=  1 force(s,n)=  (-0.00914262938705-0j)
actual force: n=  53 MOL[i].f[n]=  -0.100267959443
all forces: n= 

s=  0 force(s,n)=  (-0.100267959443-0j)
s=  1 force(s,n)=  (-0.0370639016992-0j)
actual force: n=  54 MOL[i].f[n]=  -0.00123391613401
all forces: n= 

s=  0 force(s,n)=  (-0.00123391613401-0j)
s=  1 force(s,n)=  (0.013782205676-0j)
actual force: n=  55 MOL[i].f[n]=  0.0294943535901
all forces: n= 

s=  0 force(s,n)=  (0.0294943535901-0j)
s=  1 force(s,n)=  (0.0187092212902-0j)
actual force: n=  56 MOL[i].f[n]=  0.0885696831656
all forces: n= 

s=  0 force(s,n)=  (0.0885696831656-0j)
s=  1 force(s,n)=  (0.0467161729856-0j)
actual force: n=  57 MOL[i].f[n]=  0.036229883934
all forces: n= 

s=  0 force(s,n)=  (0.036229883934-0j)
s=  1 force(s,n)=  (0.0381536506694-0j)
actual force: n=  58 MOL[i].f[n]=  0.0166258494525
all forces: n= 

s=  0 force(s,n)=  (0.0166258494525-0j)
s=  1 force(s,n)=  (0.0184494612093-0j)
actual force: n=  59 MOL[i].f[n]=  0.127607483146
all forces: n= 

s=  0 force(s,n)=  (0.127607483146-0j)
s=  1 force(s,n)=  (0.124845515603-0j)
actual force: n=  60 MOL[i].f[n]=  -0.099646529209
all forces: n= 

s=  0 force(s,n)=  (-0.099646529209-0j)
s=  1 force(s,n)=  (-0.0219755186943-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0262753488103
all forces: n= 

s=  0 force(s,n)=  (-0.0262753488103-0j)
s=  1 force(s,n)=  (-0.0111512970783-0j)
actual force: n=  62 MOL[i].f[n]=  0.00574948155157
all forces: n= 

s=  0 force(s,n)=  (0.00574948155157-0j)
s=  1 force(s,n)=  (-0.00273917531179-0j)
actual force: n=  63 MOL[i].f[n]=  0.0123244176635
all forces: n= 

s=  0 force(s,n)=  (0.0123244176635-0j)
s=  1 force(s,n)=  (0.0120439676333-0j)
actual force: n=  64 MOL[i].f[n]=  0.00249229067728
all forces: n= 

s=  0 force(s,n)=  (0.00249229067728-0j)
s=  1 force(s,n)=  (0.00389846015501-0j)
actual force: n=  65 MOL[i].f[n]=  0.00941115714553
all forces: n= 

s=  0 force(s,n)=  (0.00941115714553-0j)
s=  1 force(s,n)=  (0.00757927053003-0j)
actual force: n=  66 MOL[i].f[n]=  0.111128493316
all forces: n= 

s=  0 force(s,n)=  (0.111128493316-0j)
s=  1 force(s,n)=  (0.0518052932988-0j)
actual force: n=  67 MOL[i].f[n]=  0.023872975032
all forces: n= 

s=  0 force(s,n)=  (0.023872975032-0j)
s=  1 force(s,n)=  (0.0220212765085-0j)
actual force: n=  68 MOL[i].f[n]=  0.0378868986074
all forces: n= 

s=  0 force(s,n)=  (0.0378868986074-0j)
s=  1 force(s,n)=  (0.0611736646925-0j)
actual force: n=  69 MOL[i].f[n]=  -0.122635994009
all forces: n= 

s=  0 force(s,n)=  (-0.122635994009-0j)
s=  1 force(s,n)=  (-0.122377544214-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0272697517478
all forces: n= 

s=  0 force(s,n)=  (-0.0272697517478-0j)
s=  1 force(s,n)=  (-0.0269995234434-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0260144853068
all forces: n= 

s=  0 force(s,n)=  (-0.0260144853068-0j)
s=  1 force(s,n)=  (-0.0273520919019-0j)
actual force: n=  72 MOL[i].f[n]=  0.0022576658674
all forces: n= 

s=  0 force(s,n)=  (0.0022576658674-0j)
s=  1 force(s,n)=  (0.00278832241229-0j)
actual force: n=  73 MOL[i].f[n]=  0.00581027337438
all forces: n= 

s=  0 force(s,n)=  (0.00581027337438-0j)
s=  1 force(s,n)=  (0.00532989132539-0j)
actual force: n=  74 MOL[i].f[n]=  0.00666753466747
all forces: n= 

s=  0 force(s,n)=  (0.00666753466747-0j)
s=  1 force(s,n)=  (0.00746716395137-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0135819305094
all forces: n= 

s=  0 force(s,n)=  (-0.0135819305094-0j)
s=  1 force(s,n)=  (-0.0140110695572-0j)
actual force: n=  76 MOL[i].f[n]=  0.00228248796513
all forces: n= 

s=  0 force(s,n)=  (0.00228248796513-0j)
s=  1 force(s,n)=  (0.000569019981576-0j)
actual force: n=  77 MOL[i].f[n]=  0.0124824394664
all forces: n= 

s=  0 force(s,n)=  (0.0124824394664-0j)
s=  1 force(s,n)=  (0.0139216232885-0j)
half  5.04432294306 -4.41510574975 -0.121604707638 -113.506491115
end  5.04432294306 -5.63115282612 -0.121604707638 0.158929479811
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.04432294306 -5.63115282612 -0.121604707638
n= 0 D(0,1,n)=  -4.80634888907
n= 1 D(0,1,n)=  -1.91526664645
n= 2 D(0,1,n)=  -6.01668642794
n= 3 D(0,1,n)=  0.781755409751
n= 4 D(0,1,n)=  1.32513833208
n= 5 D(0,1,n)=  5.81598165656
n= 6 D(0,1,n)=  0.955382930964
n= 7 D(0,1,n)=  -1.09635523114
n= 8 D(0,1,n)=  3.85519857397
n= 9 D(0,1,n)=  0.0322141689038
n= 10 D(0,1,n)=  -4.36317342956
n= 11 D(0,1,n)=  -7.08230567472
n= 12 D(0,1,n)=  2.26535904631
n= 13 D(0,1,n)=  5.84621456947
n= 14 D(0,1,n)=  3.63188238199
n= 15 D(0,1,n)=  -1.63512303813
n= 16 D(0,1,n)=  -3.76478635341
n= 17 D(0,1,n)=  0.406294367996
n= 18 D(0,1,n)=  0.96775185445
n= 19 D(0,1,n)=  0.51719735968
n= 20 D(0,1,n)=  0.406192125368
n= 21 D(0,1,n)=  0.0137376274363
n= 22 D(0,1,n)=  -0.0197371262451
n= 23 D(0,1,n)=  1.18875844611
n= 24 D(0,1,n)=  2.05685365202
n= 25 D(0,1,n)=  1.14489981952
n= 26 D(0,1,n)=  1.25142958914
n= 27 D(0,1,n)=  -0.270114584842
n= 28 D(0,1,n)=  -0.232292777418
n= 29 D(0,1,n)=  0.21759860975
n= 30 D(0,1,n)=  0.0594818772991
n= 31 D(0,1,n)=  0.0869032889091
n= 32 D(0,1,n)=  0.31956662863
n= 33 D(0,1,n)=  -4.23203922054
n= 34 D(0,1,n)=  3.44361783154
n= 35 D(0,1,n)=  -3.56612497045
n= 36 D(0,1,n)=  0.0839406832957
n= 37 D(0,1,n)=  -1.3303733408
n= 38 D(0,1,n)=  -0.620746323651
n= 39 D(0,1,n)=  1.06868608233
n= 40 D(0,1,n)=  -0.251573429414
n= 41 D(0,1,n)=  -0.247504964742
n= 42 D(0,1,n)=  0.0350168092423
n= 43 D(0,1,n)=  -0.168923366187
n= 44 D(0,1,n)=  0.098248913355
n= 45 D(0,1,n)=  3.09783540516
n= 46 D(0,1,n)=  1.40717163246
n= 47 D(0,1,n)=  1.79648343804
n= 48 D(0,1,n)=  4.25991202316
n= 49 D(0,1,n)=  -2.49639696987
n= 50 D(0,1,n)=  -3.78270116809
n= 51 D(0,1,n)=  0.636728232679
n= 52 D(0,1,n)=  0.419972295008
n= 53 D(0,1,n)=  -1.0798221764
n= 54 D(0,1,n)=  1.86880444689
n= 55 D(0,1,n)=  3.20040346161
n= 56 D(0,1,n)=  6.3411968252
n= 57 D(0,1,n)=  0.525259952057
n= 58 D(0,1,n)=  0.00908056428384
n= 59 D(0,1,n)=  -0.00177258562875
n= 60 D(0,1,n)=  2.4955668313
n= 61 D(0,1,n)=  -1.05140216163
n= 62 D(0,1,n)=  -1.71383348488
n= 63 D(0,1,n)=  -0.597979606116
n= 64 D(0,1,n)=  -0.0142294151234
n= 65 D(0,1,n)=  -0.0524489143735
n= 66 D(0,1,n)=  -2.91644934727
n= 67 D(0,1,n)=  -0.443383353618
n= 68 D(0,1,n)=  -1.87506429657
n= 69 D(0,1,n)=  -7.11445813143
n= 70 D(0,1,n)=  -0.0667552719152
n= 71 D(0,1,n)=  1.01287998103
n= 72 D(0,1,n)=  0.0312337460271
n= 73 D(0,1,n)=  -0.000939659680392
n= 74 D(0,1,n)=  0.0151359243539
n= 75 D(0,1,n)=  0.336992038132
n= 76 D(0,1,n)=  -0.185010622104
n= 77 D(0,1,n)=  -0.31783647405
v=  [-0.00031008737542446421, -0.00010905866679623598, -8.1179742536969171e-05, -0.00031273827909148377, -0.00023777142046292198, -0.00054610708324881821, -0.00040271221012077517, 0.00049058145221898147, -0.00033078490276269173, 0.00062835599749434053, 0.00025924598906704052, 0.0013328684097041158, 0.00056449957596932398, -0.0001251151802608529, -0.00074608915111753582, -0.00071030078446255023, -0.00020426025126407709, 0.00021227836279448983, 0.00054748655711255782, 0.00012582898532554232, 0.00071566785658084935, -0.00053761235026450406, -0.00056837134888038533, 0.00055472456799631256, 0.0012175061866608701, -1.2409353834204669e-05, 0.00015698806476914916, -9.4679684794101896e-06, -0.00015104822244565796, -0.00095955803667624082, -0.00052084570092181498, -0.00020940049317991945, 0.00078926839805353293, 0.00074274236374059375, 0.00015369706009982722, -5.5258444829795522e-05, -0.00039685432582865749, -0.0030938223017477474, -0.00023893996475174786, -0.00095607243402349811, -0.00017603036400815143, 9.7906207155480752e-05, 0.00032263174413128522, 0.0032973402183446234, 0.00052623195831134808, 0.00051458608724559783, -0.00041642980331451789, 0.00011029283410201643, 1.7322647153725998e-05, 0.00034326720140512112, 0.00053235873096239112, 0.00021829322222941737, -0.00035250173301261964, -0.00023965038135374104, 0.00073823756319235678, -0.00027632849771165406, 0.00017056668516443371, -0.00090938043473021547, 0.0040714520493035523, -0.00019011725931574296, -0.00019573492725512376, 0.00012905611790204027, -0.00016814944970641214, -1.6791235955274798e-05, 0.00037537909663569506, -0.00063092772588481491, -9.0534942605772622e-05, 0.00012766047022468022, -0.00020609136420632367, -0.0046729702223299221, 0.0011644479031317524, -0.00050833185727603434, -0.00012468541288634889, -0.00026408453097616336, -0.00062016060934826794, 0.00021055426179376099, 3.6945151049971709e-06, -0.000667860091543466]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999714
Pold_max = 1.9998913
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998913
den_err = 1.9992285
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999868
Pold_max = 1.9999714
den_err = 1.9999021
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999998
den_err = 1.9999979
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999912
Pold_max = 1.9999868
den_err = 1.9999978
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999971
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999912
Pold_max = 1.9999912
den_err = 1.9999971
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999792
Pold_max = 1.9999997
den_err = 0.39999942
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998793
Pold_max = 1.6004520
den_err = 0.31999394
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9471349
Pold_max = 1.4960803
den_err = 0.25597517
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.7275347
Pold_max = 1.3980690
den_err = 0.19292628
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6994698
Pold_max = 1.3442504
den_err = 0.12773034
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.6801691
Pold_max = 1.2938595
den_err = 0.10313036
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.6669261
Pold_max = 1.3589392
den_err = 0.082987581
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.6578114
Pold_max = 1.4231852
den_err = 0.066684271
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.6515007
Pold_max = 1.4719334
den_err = 0.053548888
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.6471032
Pold_max = 1.5091090
den_err = 0.042988041
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.6440211
Pold_max = 1.5375873
den_err = 0.034506070
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.6418506
Pold_max = 1.5594905
den_err = 0.027697538
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.6403167
Pold_max = 1.5763966
den_err = 0.022233883
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.6392300
Pold_max = 1.5894874
den_err = 0.017858406
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.6384591
Pold_max = 1.5996533
den_err = 0.014343060
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.6379116
Pold_max = 1.6075686
den_err = 0.011517740
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.6375226
Pold_max = 1.6137467
den_err = 0.0092472627
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.6372458
Pold_max = 1.6185797
den_err = 0.0074291789
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.6370483
Pold_max = 1.6223683
den_err = 0.0059707253
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.6369066
Pold_max = 1.6253438
den_err = 0.0047999782
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.6368038
Pold_max = 1.6276847
den_err = 0.0038733369
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.6367280
Pold_max = 1.6295290
den_err = 0.0033212833
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.6366706
Pold_max = 1.6309840
den_err = 0.0028485789
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.6366255
Pold_max = 1.6321328
den_err = 0.0024446755
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.6365884
Pold_max = 1.6330404
den_err = 0.0021000084
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.6365564
Pold_max = 1.6337574
den_err = 0.0018060811
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.6365273
Pold_max = 1.6343236
den_err = 0.0015554549
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.6364999
Pold_max = 1.6347701
den_err = 0.0013416846
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.6364731
Pold_max = 1.6351216
den_err = 0.0011592293
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.6364465
Pold_max = 1.6353972
den_err = 0.0010033528
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.6364197
Pold_max = 1.6356124
den_err = 0.00087002371
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.6363926
Pold_max = 1.6357792
den_err = 0.00075582135
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.6363650
Pold_max = 1.6359073
den_err = 0.00065784971
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.6363371
Pold_max = 1.6360044
den_err = 0.00057366057
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.6363090
Pold_max = 1.6360765
den_err = 0.00051761265
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.6362806
Pold_max = 1.6361286
den_err = 0.00046923589
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.6362521
Pold_max = 1.6361647
den_err = 0.00042548778
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.6362237
Pold_max = 1.6361879
den_err = 0.00038591905
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.6361955
Pold_max = 1.6362007
den_err = 0.00035012233
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.6361675
Pold_max = 1.6362053
den_err = 0.00031772928
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.6361398
Pold_max = 1.6362034
den_err = 0.00028840742
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.6361126
Pold_max = 1.6361962
den_err = 0.00026185708
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.6360859
Pold_max = 1.6361849
den_err = 0.00023780835
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.6360598
Pold_max = 1.6361704
den_err = 0.00021601826
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.6360343
Pold_max = 1.6361535
den_err = 0.00019626812
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.6360095
Pold_max = 1.6361348
den_err = 0.00017836115
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.6359854
Pold_max = 1.6361147
den_err = 0.00016212017
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.6359621
Pold_max = 1.6360936
den_err = 0.00014738570
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.6359395
Pold_max = 1.6360720
den_err = 0.00013401406
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.6359177
Pold_max = 1.6360500
den_err = 0.00012187578
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.6358967
Pold_max = 1.6360279
den_err = 0.00011085418
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.6358764
Pold_max = 1.6360059
den_err = 0.00010084397
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.6358570
Pold_max = 1.6359840
den_err = 9.1750166e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.6358383
Pold_max = 1.6359625
den_err = 8.6342357e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.6358203
Pold_max = 1.6359414
den_err = 8.1602347e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.6358032
Pold_max = 1.6359208
den_err = 7.7123366e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.6357867
Pold_max = 1.6359007
den_err = 7.2890183e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.6357710
Pold_max = 1.6358812
den_err = 6.8888729e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.6357559
Pold_max = 1.6358623
den_err = 6.5105947e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.6357416
Pold_max = 1.6358440
den_err = 6.1529670e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.6357279
Pold_max = 1.6358264
den_err = 5.8148519e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.6357148
Pold_max = 1.6358094
den_err = 5.4951824e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.6357024
Pold_max = 1.6357931
den_err = 5.1929556e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.6356905
Pold_max = 1.6357775
den_err = 4.9072268e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.6356792
Pold_max = 1.6357624
den_err = 4.6371049e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.6356685
Pold_max = 1.6357481
den_err = 4.3817482e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.6356583
Pold_max = 1.6357343
den_err = 4.1403614e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.6356486
Pold_max = 1.6357211
den_err = 3.9121917e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.6356394
Pold_max = 1.6357086
den_err = 3.6965268e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.6356306
Pold_max = 1.6356966
den_err = 3.4926921e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.6356223
Pold_max = 1.6356851
den_err = 3.3000488e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.6356144
Pold_max = 1.6356742
den_err = 3.1179917e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.6356069
Pold_max = 1.6356638
den_err = 2.9459476e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.6355998
Pold_max = 1.6356539
den_err = 2.7833733e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.6355930
Pold_max = 1.6356445
den_err = 2.6297543e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.6355867
Pold_max = 1.6356356
den_err = 2.4846032e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.6355806
Pold_max = 1.6356271
den_err = 2.3474585e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.6355749
Pold_max = 1.6356190
den_err = 2.2178831e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.6355694
Pold_max = 1.6356113
den_err = 2.0954630e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.6355643
Pold_max = 1.6356040
den_err = 1.9798064e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.6355594
Pold_max = 1.6355971
den_err = 1.8705424e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.6355548
Pold_max = 1.6355905
den_err = 1.7673199e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.6355504
Pold_max = 1.6355843
den_err = 1.6698067e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.6355463
Pold_max = 1.6355784
den_err = 1.5776885e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.6355423
Pold_max = 1.6355728
den_err = 1.4906680e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.6355386
Pold_max = 1.6355675
den_err = 1.4084640e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.6355351
Pold_max = 1.6355625
den_err = 1.3308105e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.6355318
Pold_max = 1.6355577
den_err = 1.2574560e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.6355287
Pold_max = 1.6355532
den_err = 1.1881628e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.6355257
Pold_max = 1.6355489
den_err = 1.1227060e-05
Using constant lamb_min = 0.20000000
===============Iteration# 97 =====================
Pmax = 1.6355229
Pold_max = 1.6355449
den_err = 1.0608733e-05
Using constant lamb_min = 0.20000000
===============Iteration# 98 =====================
Pmax = 1.6355202
Pold_max = 1.6355410
den_err = 1.0024637e-05
Using constant lamb_min = 0.20000000
===============Iteration# 99 =====================
Pmax = 1.6355177
Pold_max = 1.6355374
den_err = 9.4728761e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.8660000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1360000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.79570
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 2.8080000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.01406
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7920000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.602
actual force: n=  0 MOL[i].f[n]=  -0.161462627373
all forces: n= 

s=  0 force(s,n)=  (-0.161462627373-0j)
s=  1 force(s,n)=  (-0.166070072717-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0769704153505
all forces: n= 

s=  0 force(s,n)=  (-0.0769704153505-0j)
s=  1 force(s,n)=  (-0.0784701406677-0j)
actual force: n=  2 MOL[i].f[n]=  -0.05758735082
all forces: n= 

s=  0 force(s,n)=  (-0.05758735082-0j)
s=  1 force(s,n)=  (-0.0578794107759-0j)
actual force: n=  3 MOL[i].f[n]=  -0.110905964386
all forces: n= 

s=  0 force(s,n)=  (-0.110905964386-0j)
s=  1 force(s,n)=  (-0.112327960134-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0593702074166
all forces: n= 

s=  0 force(s,n)=  (-0.0593702074166-0j)
s=  1 force(s,n)=  (-0.0587103884292-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0811254831855
all forces: n= 

s=  0 force(s,n)=  (-0.0811254831855-0j)
s=  1 force(s,n)=  (-0.0764561347815-0j)
actual force: n=  6 MOL[i].f[n]=  0.177797050059
all forces: n= 

s=  0 force(s,n)=  (0.177797050059-0j)
s=  1 force(s,n)=  (0.144764636691-0j)
actual force: n=  7 MOL[i].f[n]=  0.0322961292932
all forces: n= 

s=  0 force(s,n)=  (0.0322961292932-0j)
s=  1 force(s,n)=  (0.0235005707571-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0151168439816
all forces: n= 

s=  0 force(s,n)=  (-0.0151168439816-0j)
s=  1 force(s,n)=  (-0.0166661466878-0j)
actual force: n=  9 MOL[i].f[n]=  0.0897222494106
all forces: n= 

s=  0 force(s,n)=  (0.0897222494106-0j)
s=  1 force(s,n)=  (0.0953480884186-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0134698665346
all forces: n= 

s=  0 force(s,n)=  (-0.0134698665346-0j)
s=  1 force(s,n)=  (-0.0120353466491-0j)
actual force: n=  11 MOL[i].f[n]=  -0.148915481785
all forces: n= 

s=  0 force(s,n)=  (-0.148915481785-0j)
s=  1 force(s,n)=  (-0.150212865144-0j)
actual force: n=  12 MOL[i].f[n]=  -0.052626659806
all forces: n= 

s=  0 force(s,n)=  (-0.052626659806-0j)
s=  1 force(s,n)=  (-0.0534094064685-0j)
actual force: n=  13 MOL[i].f[n]=  0.0566169721919
all forces: n= 

s=  0 force(s,n)=  (0.0566169721919-0j)
s=  1 force(s,n)=  (0.0560637637544-0j)
actual force: n=  14 MOL[i].f[n]=  0.189486098025
all forces: n= 

s=  0 force(s,n)=  (0.189486098025-0j)
s=  1 force(s,n)=  (0.189704526537-0j)
actual force: n=  15 MOL[i].f[n]=  0.048840920983
all forces: n= 

s=  0 force(s,n)=  (0.048840920983-0j)
s=  1 force(s,n)=  (0.0499146049888-0j)
actual force: n=  16 MOL[i].f[n]=  0.00799965285948
all forces: n= 

s=  0 force(s,n)=  (0.00799965285948-0j)
s=  1 force(s,n)=  (0.00818784774002-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0260080613566
all forces: n= 

s=  0 force(s,n)=  (-0.0260080613566-0j)
s=  1 force(s,n)=  (-0.0264960079383-0j)
actual force: n=  18 MOL[i].f[n]=  0.196784655238
all forces: n= 

s=  0 force(s,n)=  (0.196784655238-0j)
s=  1 force(s,n)=  (0.195930773707-0j)
actual force: n=  19 MOL[i].f[n]=  0.0731301189045
all forces: n= 

s=  0 force(s,n)=  (0.0731301189045-0j)
s=  1 force(s,n)=  (0.0732553162989-0j)
actual force: n=  20 MOL[i].f[n]=  0.0275589383627
all forces: n= 

s=  0 force(s,n)=  (0.0275589383627-0j)
s=  1 force(s,n)=  (0.0284317421017-0j)
actual force: n=  21 MOL[i].f[n]=  0.0333963567259
all forces: n= 

s=  0 force(s,n)=  (0.0333963567259-0j)
s=  1 force(s,n)=  (0.0320037546554-0j)
actual force: n=  22 MOL[i].f[n]=  0.0560054888197
all forces: n= 

s=  0 force(s,n)=  (0.0560054888197-0j)
s=  1 force(s,n)=  (0.0554546916135-0j)
actual force: n=  23 MOL[i].f[n]=  0.112004540649
all forces: n= 

s=  0 force(s,n)=  (0.112004540649-0j)
s=  1 force(s,n)=  (0.112071337691-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0757064085797
all forces: n= 

s=  0 force(s,n)=  (-0.0757064085797-0j)
s=  1 force(s,n)=  (-0.0749697894266-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0347660338625
all forces: n= 

s=  0 force(s,n)=  (-0.0347660338625-0j)
s=  1 force(s,n)=  (-0.034054137366-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0119825515633
all forces: n= 

s=  0 force(s,n)=  (-0.0119825515633-0j)
s=  1 force(s,n)=  (-0.0106798405907-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0323636869004
all forces: n= 

s=  0 force(s,n)=  (-0.0323636869004-0j)
s=  1 force(s,n)=  (-0.0322677508318-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0496401117728
all forces: n= 

s=  0 force(s,n)=  (-0.0496401117728-0j)
s=  1 force(s,n)=  (-0.0495769181968-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0903956840472
all forces: n= 

s=  0 force(s,n)=  (-0.0903956840472-0j)
s=  1 force(s,n)=  (-0.0904696441287-0j)
actual force: n=  30 MOL[i].f[n]=  -0.01516745375
all forces: n= 

s=  0 force(s,n)=  (-0.01516745375-0j)
s=  1 force(s,n)=  (-0.0153514982114-0j)
actual force: n=  31 MOL[i].f[n]=  0.00385515303534
all forces: n= 

s=  0 force(s,n)=  (0.00385515303534-0j)
s=  1 force(s,n)=  (0.0038517764249-0j)
actual force: n=  32 MOL[i].f[n]=  0.0182990148949
all forces: n= 

s=  0 force(s,n)=  (0.0182990148949-0j)
s=  1 force(s,n)=  (0.0184471007482-0j)
actual force: n=  33 MOL[i].f[n]=  -0.244086827001
all forces: n= 

s=  0 force(s,n)=  (-0.244086827001-0j)
s=  1 force(s,n)=  (-0.137316591427-0j)
actual force: n=  34 MOL[i].f[n]=  0.292458649957
all forces: n= 

s=  0 force(s,n)=  (0.292458649957-0j)
s=  1 force(s,n)=  (0.246094019506-0j)
actual force: n=  35 MOL[i].f[n]=  -0.263984993797
all forces: n= 

s=  0 force(s,n)=  (-0.263984993797-0j)
s=  1 force(s,n)=  (-0.129716785122-0j)
actual force: n=  36 MOL[i].f[n]=  0.0391083536447
all forces: n= 

s=  0 force(s,n)=  (0.0391083536447-0j)
s=  1 force(s,n)=  (0.0256358569495-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0789565550683
all forces: n= 

s=  0 force(s,n)=  (-0.0789565550683-0j)
s=  1 force(s,n)=  (-0.0841415741427-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0215422494137
all forces: n= 

s=  0 force(s,n)=  (-0.0215422494137-0j)
s=  1 force(s,n)=  (-0.0241392369715-0j)
actual force: n=  39 MOL[i].f[n]=  0.194504691034
all forces: n= 

s=  0 force(s,n)=  (0.194504691034-0j)
s=  1 force(s,n)=  (0.0671282266583-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0842943806458
all forces: n= 

s=  0 force(s,n)=  (-0.0842943806458-0j)
s=  1 force(s,n)=  (-0.0278105494541-0j)
actual force: n=  41 MOL[i].f[n]=  0.242398383641
all forces: n= 

s=  0 force(s,n)=  (0.242398383641-0j)
s=  1 force(s,n)=  (0.140403264829-0j)
actual force: n=  42 MOL[i].f[n]=  0.0565937066692
all forces: n= 

s=  0 force(s,n)=  (0.0565937066692-0j)
s=  1 force(s,n)=  (0.072409753167-0j)
actual force: n=  43 MOL[i].f[n]=  -0.130890892465
all forces: n= 

s=  0 force(s,n)=  (-0.130890892465-0j)
s=  1 force(s,n)=  (-0.137332042101-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0183515038674
all forces: n= 

s=  0 force(s,n)=  (-0.0183515038674-0j)
s=  1 force(s,n)=  (-0.0241427457731-0j)
actual force: n=  45 MOL[i].f[n]=  -0.275117366024
all forces: n= 

s=  0 force(s,n)=  (-0.275117366024-0j)
s=  1 force(s,n)=  (-0.170342365307-0j)
actual force: n=  46 MOL[i].f[n]=  0.000153410820452
all forces: n= 

s=  0 force(s,n)=  (0.000153410820452-0j)
s=  1 force(s,n)=  (0.00255912985398-0j)
actual force: n=  47 MOL[i].f[n]=  0.185672916868
all forces: n= 

s=  0 force(s,n)=  (0.185672916868-0j)
s=  1 force(s,n)=  (0.128397295965-0j)
actual force: n=  48 MOL[i].f[n]=  0.198907387637
all forces: n= 

s=  0 force(s,n)=  (0.198907387637-0j)
s=  1 force(s,n)=  (0.126935767287-0j)
actual force: n=  49 MOL[i].f[n]=  0.00740863131483
all forces: n= 

s=  0 force(s,n)=  (0.00740863131483-0j)
s=  1 force(s,n)=  (-0.00786717901453-0j)
actual force: n=  50 MOL[i].f[n]=  -0.22692846465
all forces: n= 

s=  0 force(s,n)=  (-0.22692846465-0j)
s=  1 force(s,n)=  (-0.229065778937-0j)
actual force: n=  51 MOL[i].f[n]=  0.00929306034148
all forces: n= 

s=  0 force(s,n)=  (0.00929306034148-0j)
s=  1 force(s,n)=  (-0.00528439704124-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0238576839546
all forces: n= 

s=  0 force(s,n)=  (-0.0238576839546-0j)
s=  1 force(s,n)=  (-0.0063115431253-0j)
actual force: n=  53 MOL[i].f[n]=  -0.09069915539
all forces: n= 

s=  0 force(s,n)=  (-0.09069915539-0j)
s=  1 force(s,n)=  (-0.0283916221198-0j)
actual force: n=  54 MOL[i].f[n]=  -0.10515858992
all forces: n= 

s=  0 force(s,n)=  (-0.10515858992-0j)
s=  1 force(s,n)=  (-0.0897450487222-0j)
actual force: n=  55 MOL[i].f[n]=  0.0166401421768
all forces: n= 

s=  0 force(s,n)=  (0.0166401421768-0j)
s=  1 force(s,n)=  (0.00635929315208-0j)
actual force: n=  56 MOL[i].f[n]=  0.077531371691
all forces: n= 

s=  0 force(s,n)=  (0.077531371691-0j)
s=  1 force(s,n)=  (0.0382795064433-0j)
actual force: n=  57 MOL[i].f[n]=  0.0383429834073
all forces: n= 

s=  0 force(s,n)=  (0.0383429834073-0j)
s=  1 force(s,n)=  (0.0402132298088-0j)
actual force: n=  58 MOL[i].f[n]=  0.010898265142
all forces: n= 

s=  0 force(s,n)=  (0.010898265142-0j)
s=  1 force(s,n)=  (0.0131880033767-0j)
actual force: n=  59 MOL[i].f[n]=  0.129665105131
all forces: n= 

s=  0 force(s,n)=  (0.129665105131-0j)
s=  1 force(s,n)=  (0.126707783749-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0956135423276
all forces: n= 

s=  0 force(s,n)=  (-0.0956135423276-0j)
s=  1 force(s,n)=  (-0.0166980725764-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0300635116733
all forces: n= 

s=  0 force(s,n)=  (-0.0300635116733-0j)
s=  1 force(s,n)=  (-0.0140558539963-0j)
actual force: n=  62 MOL[i].f[n]=  -0.00527364710378
all forces: n= 

s=  0 force(s,n)=  (-0.00527364710378-0j)
s=  1 force(s,n)=  (-0.0135394679697-0j)
actual force: n=  63 MOL[i].f[n]=  0.0136103372587
all forces: n= 

s=  0 force(s,n)=  (0.0136103372587-0j)
s=  1 force(s,n)=  (0.0132739361825-0j)
actual force: n=  64 MOL[i].f[n]=  0.00244596325349
all forces: n= 

s=  0 force(s,n)=  (0.00244596325349-0j)
s=  1 force(s,n)=  (0.00407348485779-0j)
actual force: n=  65 MOL[i].f[n]=  0.0105305360726
all forces: n= 

s=  0 force(s,n)=  (0.0105305360726-0j)
s=  1 force(s,n)=  (0.00858262008708-0j)
actual force: n=  66 MOL[i].f[n]=  0.118331595153
all forces: n= 

s=  0 force(s,n)=  (0.118331595153-0j)
s=  1 force(s,n)=  (0.0569758388784-0j)
actual force: n=  67 MOL[i].f[n]=  0.0244723035674
all forces: n= 

s=  0 force(s,n)=  (0.0244723035674-0j)
s=  1 force(s,n)=  (0.0226303307145-0j)
actual force: n=  68 MOL[i].f[n]=  0.0428848903789
all forces: n= 

s=  0 force(s,n)=  (0.0428848903789-0j)
s=  1 force(s,n)=  (0.0640052364585-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0315316449087
all forces: n= 

s=  0 force(s,n)=  (-0.0315316449087-0j)
s=  1 force(s,n)=  (-0.0315388600767-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0142282947518
all forces: n= 

s=  0 force(s,n)=  (-0.0142282947518-0j)
s=  1 force(s,n)=  (-0.0139385487281-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0107894822892
all forces: n= 

s=  0 force(s,n)=  (-0.0107894822892-0j)
s=  1 force(s,n)=  (-0.0123544140204-0j)
actual force: n=  72 MOL[i].f[n]=  0.00409067651669
all forces: n= 

s=  0 force(s,n)=  (0.00409067651669-0j)
s=  1 force(s,n)=  (0.00467172558777-0j)
actual force: n=  73 MOL[i].f[n]=  0.00883722609328
all forces: n= 

s=  0 force(s,n)=  (0.00883722609328-0j)
s=  1 force(s,n)=  (0.0080987369643-0j)
actual force: n=  74 MOL[i].f[n]=  0.0137150475344
all forces: n= 

s=  0 force(s,n)=  (0.0137150475344-0j)
s=  1 force(s,n)=  (0.0145847107847-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0195832531029
all forces: n= 

s=  0 force(s,n)=  (-0.0195832531029-0j)
s=  1 force(s,n)=  (-0.0198843800408-0j)
actual force: n=  76 MOL[i].f[n]=  0.00328984606579
all forces: n= 

s=  0 force(s,n)=  (0.00328984606579-0j)
s=  1 force(s,n)=  (0.000987256857726-0j)
actual force: n=  77 MOL[i].f[n]=  0.0189541100033
all forces: n= 

s=  0 force(s,n)=  (0.0189541100033-0j)
s=  1 force(s,n)=  (0.0205949755667-0j)
half  5.03806817748 -6.8471999025 -0.110905964386 -113.501511251
end  5.03806817748 -7.95625954635 -0.110905964386 0.153525885845
Hopping probability matrix = 

    -0.58960945      1.5896095
     0.20592726     0.79407274
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.03806817748 -6.57163399161 -0.110905964386
n= 0 D(0,1,n)=  -1.25382331085
n= 1 D(0,1,n)=  0.283201484098
n= 2 D(0,1,n)=  -0.0359220926765
n= 3 D(0,1,n)=  -0.644521658049
n= 4 D(0,1,n)=  -0.743161246203
n= 5 D(0,1,n)=  -2.30124269301
n= 6 D(0,1,n)=  1.832890016
n= 7 D(0,1,n)=  -2.27774393508
n= 8 D(0,1,n)=  0.901198641363
n= 9 D(0,1,n)=  -2.81730423023
n= 10 D(0,1,n)=  3.16868160026
n= 11 D(0,1,n)=  4.97973406444
n= 12 D(0,1,n)=  1.84084485254
n= 13 D(0,1,n)=  1.65853609905
n= 14 D(0,1,n)=  -3.33927381992
n= 15 D(0,1,n)=  1.60051785409
n= 16 D(0,1,n)=  -0.0889929647941
n= 17 D(0,1,n)=  1.41121835569
n= 18 D(0,1,n)=  -1.39923660613
n= 19 D(0,1,n)=  -0.431536801646
n= 20 D(0,1,n)=  0.014916669407
n= 21 D(0,1,n)=  0.165871474999
n= 22 D(0,1,n)=  0.00136899589797
n= 23 D(0,1,n)=  -0.238946150021
n= 24 D(0,1,n)=  0.0343241264304
n= 25 D(0,1,n)=  -0.346027250521
n= 26 D(0,1,n)=  -0.169723038562
n= 27 D(0,1,n)=  -0.435758645905
n= 28 D(0,1,n)=  -0.662363263313
n= 29 D(0,1,n)=  -0.181082424353
n= 30 D(0,1,n)=  -0.0557653487863
n= 31 D(0,1,n)=  0.0909455406711
n= 32 D(0,1,n)=  0.167348048317
n= 33 D(0,1,n)=  2.00932147697
n= 34 D(0,1,n)=  -3.26579528287
n= 35 D(0,1,n)=  1.25049003098
n= 36 D(0,1,n)=  -0.0246576377078
n= 37 D(0,1,n)=  1.01786274432
n= 38 D(0,1,n)=  -0.146700922927
n= 39 D(0,1,n)=  1.33671446167
n= 40 D(0,1,n)=  1.24341658793
n= 41 D(0,1,n)=  -3.17085969694
n= 42 D(0,1,n)=  0.0581924509857
n= 43 D(0,1,n)=  -0.130395052949
n= 44 D(0,1,n)=  -0.0069592390405
n= 45 D(0,1,n)=  -0.00993260203209
n= 46 D(0,1,n)=  1.77664185735
n= 47 D(0,1,n)=  0.243331056852
n= 48 D(0,1,n)=  -1.40484837885
n= 49 D(0,1,n)=  -0.579338707577
n= 50 D(0,1,n)=  0.269874984451
n= 51 D(0,1,n)=  0.950251238675
n= 52 D(0,1,n)=  -1.79232993408
n= 53 D(0,1,n)=  0.757893589222
n= 54 D(0,1,n)=  1.8460126443
n= 55 D(0,1,n)=  -0.307049547311
n= 56 D(0,1,n)=  2.44867377918
n= 57 D(0,1,n)=  0.462441190052
n= 58 D(0,1,n)=  -0.227570543606
n= 59 D(0,1,n)=  -0.101844911414
n= 60 D(0,1,n)=  0.54924152482
n= 61 D(0,1,n)=  1.16801092435
n= 62 D(0,1,n)=  -0.659668629667
n= 63 D(0,1,n)=  -0.789519608732
n= 64 D(0,1,n)=  0.0971079661317
n= 65 D(0,1,n)=  -0.0808276651681
n= 66 D(0,1,n)=  -0.536009338181
n= 67 D(0,1,n)=  0.0800316600808
n= 68 D(0,1,n)=  -2.58304753118
n= 69 D(0,1,n)=  -2.90452027547
n= 70 D(0,1,n)=  0.144339860803
n= 71 D(0,1,n)=  0.118566799691
n= 72 D(0,1,n)=  0.033316534343
n= 73 D(0,1,n)=  -0.00822975333915
n= 74 D(0,1,n)=  0.0833420859941
n= 75 D(0,1,n)=  -0.444042204945
n= 76 D(0,1,n)=  0.130388962344
n= 77 D(0,1,n)=  0.369510709297
v=  [-0.00033455326137637635, -0.00020715750802418475, -0.00013025979416878423, -0.00035080718308042692, -0.00021908491594828299, -0.00039441271656332979, -0.00042014391195840576, 0.00074357822548846303, -0.00043302049957657661, 0.00098675256562260043, -6.3973284851170272e-05, 0.00070821991811734805, 0.00033580037633811869, -0.00023613438551552075, -0.0002453442312583176, -0.00082273042044946532, -0.00018822064869109193, 5.0050132268302881e-05, 0.0043255138872001836, 0.0014264159536854558, 0.00099820780631900471, -0.00036803093359595373, 3.9651311084826712e-05, 0.0020532814750013912, 0.00035330468790045673, 1.3741735059494974e-05, 0.00022500060299602978, 0.00014774845906190856, 8.3063609055501238e-05, -0.0017317958358626479, -0.00062074250488976094, -0.00027377214703794257, 0.00079278784918298596, 0.00038248357321256848, 0.00065756486903464689, -0.00036725612736592423, 5.7672771268032092e-05, -0.0051433737429953429, -0.00030190323853599202, -0.00091618503903183204, -0.00034667928602961809, 0.00055457345148839457, 0.00087061813812823691, 0.0020250448641868867, 0.00033461154239155274, 0.00026424706060833617, -0.00059061590136348814, 0.0002560249988020107, 0.00033686555617359041, 0.00040688023279451948, 0.00029858414245410343, 0.00013354243298790278, -0.00019842963094023113, -0.00039686748295722588, 0.00046104453799717348, -0.00023100002527440711, 1.123061707009239e-06, -0.0010327095722122348, 0.0044561601291322698, 0.0013403746654065006, -0.00033696802110901443, -1.3012871123640975e-05, -0.00010823933044101542, 0.0010544793608789735, 0.00028846309817167975, -0.00042179693984683631, 7.0152231687584457e-05, 0.00014216257523493628, 8.6534763959356112e-05, -0.0016201743336239543, 0.00084080712188414411, -0.00076440659681726978, -0.00011911245818737916, -0.00015826837891036945, -0.00056831658055625782, 0.00051657181925427223, -0.00011294853324091258, -0.00089358228218915157]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999703
Pold_max = 1.9998748
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998748
den_err = 1.9990765
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999863
Pold_max = 1.9999703
den_err = 1.9998977
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999998
den_err = 1.9999979
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999910
Pold_max = 1.9999863
den_err = 1.9999978
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999971
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999911
Pold_max = 1.9999910
den_err = 1.9999971
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999790
Pold_max = 1.9999997
den_err = 0.39999941
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998763
Pold_max = 1.6004582
den_err = 0.31999381
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9496218
Pold_max = 1.4940016
den_err = 0.25597450
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.7260040
Pold_max = 1.3960004
den_err = 0.19332206
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6980717
Pold_max = 1.3321945
den_err = 0.12775705
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.6787032
Pold_max = 1.2835372
den_err = 0.10321651
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.6652899
Pold_max = 1.3571529
den_err = 0.083094834
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.6559668
Pold_max = 1.4214630
den_err = 0.066794768
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.6494434
Pold_max = 1.4702284
den_err = 0.053654449
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.6448447
Pold_max = 1.5073761
den_err = 0.043085127
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.6415791
Pold_max = 1.5357895
den_err = 0.034593447
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.6392447
Pold_max = 1.5576006
den_err = 0.027775137
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.6375661
Pold_max = 1.5743963
den_err = 0.022302209
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.6363525
Pold_max = 1.5873660
den_err = 0.017909881
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.6354705
Pold_max = 1.5974060
den_err = 0.014384976
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.6348262
Pold_max = 1.6051953
den_err = 0.011556136
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.6343528
Pold_max = 1.6112503
den_err = 0.0092857446
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.6340025
Pold_max = 1.6159655
den_err = 0.0074633501
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.6337410
Pold_max = 1.6196430
den_err = 0.0060003377
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.6335436
Pold_max = 1.6225149
den_err = 0.0048256281
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.6333924
Pold_max = 1.6247601
den_err = 0.0039560459
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.6332744
Pold_max = 1.6265168
den_err = 0.0033962428
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.6331802
Pold_max = 1.6278919
den_err = 0.0029162747
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.6331031
Pold_max = 1.6289684
den_err = 0.0025056534
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.6330381
Pold_max = 1.6298108
den_err = 0.0021548340
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.6329818
Pold_max = 1.6304692
den_err = 0.0018553138
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.6329317
Pold_max = 1.6309830
den_err = 0.0015996309
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.6328859
Pold_max = 1.6313828
den_err = 0.0013813073
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.6328432
Pold_max = 1.6316925
den_err = 0.0011947643
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.6328028
Pold_max = 1.6319312
den_err = 0.0010352255
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.6327641
Pold_max = 1.6321136
den_err = 0.00089862010
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.6327266
Pold_max = 1.6322515
den_err = 0.00078148920
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.6326902
Pold_max = 1.6323540
den_err = 0.00068090098
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.6326547
Pold_max = 1.6324285
den_err = 0.00059437417
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.6326200
Pold_max = 1.6324808
den_err = 0.00052258956
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.6325861
Pold_max = 1.6325156
den_err = 0.00047397387
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.6325530
Pold_max = 1.6325365
den_err = 0.00042997978
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.6325207
Pold_max = 1.6325464
den_err = 0.00039016297
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.6324892
Pold_max = 1.6325477
den_err = 0.00035411992
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.6324585
Pold_max = 1.6325423
den_err = 0.00032148514
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.6324287
Pold_max = 1.6325317
den_err = 0.00029192829
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.6323998
Pold_max = 1.6325170
den_err = 0.00026515124
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.6323718
Pold_max = 1.6324994
den_err = 0.00024088514
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.6323447
Pold_max = 1.6324795
den_err = 0.00021888774
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.6323186
Pold_max = 1.6324579
den_err = 0.00019894076
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.6322934
Pold_max = 1.6324353
den_err = 0.00018084759
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.6322691
Pold_max = 1.6324119
den_err = 0.00016443108
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.6322458
Pold_max = 1.6323882
den_err = 0.00014953159
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.6322235
Pold_max = 1.6323644
den_err = 0.00013600520
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.6322021
Pold_max = 1.6323407
den_err = 0.00012372215
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.6321815
Pold_max = 1.6323173
den_err = 0.00011256535
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.6321619
Pold_max = 1.6322942
den_err = 0.00010242912
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.6321431
Pold_max = 1.6322717
den_err = 9.3218039e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.6321252
Pold_max = 1.6322497
den_err = 8.4845872e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.6321081
Pold_max = 1.6322284
den_err = 7.7234688e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.6320919
Pold_max = 1.6322078
den_err = 7.0314004e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.6320764
Pold_max = 1.6321878
den_err = 6.4020054e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.6320616
Pold_max = 1.6321686
den_err = 5.8295117e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.6320476
Pold_max = 1.6321502
den_err = 5.3086926e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.6320342
Pold_max = 1.6321325
den_err = 4.9373773e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.6320216
Pold_max = 1.6321155
den_err = 4.6449809e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.6320096
Pold_max = 1.6320992
den_err = 4.3699378e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.6319981
Pold_max = 1.6320837
den_err = 4.1111928e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.6319873
Pold_max = 1.6320689
den_err = 3.8677625e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.6319771
Pold_max = 1.6320547
den_err = 3.6387292e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.6319674
Pold_max = 1.6320413
den_err = 3.4232345e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.6319582
Pold_max = 1.6320284
den_err = 3.2204745e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.6319495
Pold_max = 1.6320162
den_err = 3.0296953e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.6319412
Pold_max = 1.6320046
den_err = 2.8501896e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.6319334
Pold_max = 1.6319936
den_err = 2.6812927e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.6319261
Pold_max = 1.6319831
den_err = 2.5223798e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.6319191
Pold_max = 1.6319732
den_err = 2.3728635e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.6319125
Pold_max = 1.6319638
den_err = 2.2321910e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.6319063
Pold_max = 1.6319548
den_err = 2.0998423e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.6319004
Pold_max = 1.6319464
den_err = 1.9753275e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.6318949
Pold_max = 1.6319384
den_err = 1.8581859e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.6318896
Pold_max = 1.6319308
den_err = 1.7479833e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.6318847
Pold_max = 1.6319236
den_err = 1.6443110e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.6318800
Pold_max = 1.6319168
den_err = 1.5467842e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.6318756
Pold_max = 1.6319104
den_err = 1.4550405e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.6318715
Pold_max = 1.6319043
den_err = 1.3687385e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.6318676
Pold_max = 1.6318986
den_err = 1.2875569e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.6318639
Pold_max = 1.6318932
den_err = 1.2111932e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.6318604
Pold_max = 1.6318880
den_err = 1.1393625e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.6318571
Pold_max = 1.6318832
den_err = 1.0717966e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.6318540
Pold_max = 1.6318786
den_err = 1.0082429e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.6318511
Pold_max = 1.6318743
den_err = 9.4846377e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.6950000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1510000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.10806
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.8390000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.32684
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7930000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.494
actual force: n=  0 MOL[i].f[n]=  -0.0636797245356
all forces: n= 

s=  0 force(s,n)=  (-0.0636797245356-0j)
s=  1 force(s,n)=  (-0.068235833943-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0375163001527
all forces: n= 

s=  0 force(s,n)=  (-0.0375163001527-0j)
s=  1 force(s,n)=  (-0.038942567325-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0361976744885
all forces: n= 

s=  0 force(s,n)=  (-0.0361976744885-0j)
s=  1 force(s,n)=  (-0.0362362396048-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0930921244324
all forces: n= 

s=  0 force(s,n)=  (-0.0930921244324-0j)
s=  1 force(s,n)=  (-0.0939434188377-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0361342865976
all forces: n= 

s=  0 force(s,n)=  (-0.0361342865976-0j)
s=  1 force(s,n)=  (-0.0357815269899-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0414957262793
all forces: n= 

s=  0 force(s,n)=  (-0.0414957262793-0j)
s=  1 force(s,n)=  (-0.0371333368962-0j)
actual force: n=  6 MOL[i].f[n]=  0.183554986538
all forces: n= 

s=  0 force(s,n)=  (0.183554986538-0j)
s=  1 force(s,n)=  (0.150051378582-0j)
actual force: n=  7 MOL[i].f[n]=  0.03406996041
all forces: n= 

s=  0 force(s,n)=  (0.03406996041-0j)
s=  1 force(s,n)=  (0.0270913344928-0j)
actual force: n=  8 MOL[i].f[n]=  -0.00714434623999
all forces: n= 

s=  0 force(s,n)=  (-0.00714434623999-0j)
s=  1 force(s,n)=  (-0.00702577050002-0j)
actual force: n=  9 MOL[i].f[n]=  0.073112784397
all forces: n= 

s=  0 force(s,n)=  (0.073112784397-0j)
s=  1 force(s,n)=  (0.0790719512521-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0273468702378
all forces: n= 

s=  0 force(s,n)=  (-0.0273468702378-0j)
s=  1 force(s,n)=  (-0.0262730442187-0j)
actual force: n=  11 MOL[i].f[n]=  -0.174184736338
all forces: n= 

s=  0 force(s,n)=  (-0.174184736338-0j)
s=  1 force(s,n)=  (-0.175785957496-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0793524114396
all forces: n= 

s=  0 force(s,n)=  (-0.0793524114396-0j)
s=  1 force(s,n)=  (-0.0804959130237-0j)
actual force: n=  13 MOL[i].f[n]=  0.039266663679
all forces: n= 

s=  0 force(s,n)=  (0.039266663679-0j)
s=  1 force(s,n)=  (0.0384588767456-0j)
actual force: n=  14 MOL[i].f[n]=  0.169931366372
all forces: n= 

s=  0 force(s,n)=  (0.169931366372-0j)
s=  1 force(s,n)=  (0.170372173683-0j)
actual force: n=  15 MOL[i].f[n]=  0.07024877512
all forces: n= 

s=  0 force(s,n)=  (0.07024877512-0j)
s=  1 force(s,n)=  (0.0716351049392-0j)
actual force: n=  16 MOL[i].f[n]=  0.0160745579966
all forces: n= 

s=  0 force(s,n)=  (0.0160745579966-0j)
s=  1 force(s,n)=  (0.0162900101108-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0214766777189
all forces: n= 

s=  0 force(s,n)=  (-0.0214766777189-0j)
s=  1 force(s,n)=  (-0.0221274238433-0j)
actual force: n=  18 MOL[i].f[n]=  0.0952479445349
all forces: n= 

s=  0 force(s,n)=  (0.0952479445349-0j)
s=  1 force(s,n)=  (0.0943825826117-0j)
actual force: n=  19 MOL[i].f[n]=  0.0334826561934
all forces: n= 

s=  0 force(s,n)=  (0.0334826561934-0j)
s=  1 force(s,n)=  (0.0336558711539-0j)
actual force: n=  20 MOL[i].f[n]=  0.00995433395697
all forces: n= 

s=  0 force(s,n)=  (0.00995433395697-0j)
s=  1 force(s,n)=  (0.0108007351365-0j)
actual force: n=  21 MOL[i].f[n]=  0.025111296967
all forces: n= 

s=  0 force(s,n)=  (0.025111296967-0j)
s=  1 force(s,n)=  (0.0235896458905-0j)
actual force: n=  22 MOL[i].f[n]=  0.0379841443383
all forces: n= 

s=  0 force(s,n)=  (0.0379841443383-0j)
s=  1 force(s,n)=  (0.0373974593228-0j)
actual force: n=  23 MOL[i].f[n]=  0.072621437079
all forces: n= 

s=  0 force(s,n)=  (0.072621437079-0j)
s=  1 force(s,n)=  (0.0726677318587-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0663649120865
all forces: n= 

s=  0 force(s,n)=  (-0.0663649120865-0j)
s=  1 force(s,n)=  (-0.065634091569-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0315838123905
all forces: n= 

s=  0 force(s,n)=  (-0.0315838123905-0j)
s=  1 force(s,n)=  (-0.0307853418157-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0100742718295
all forces: n= 

s=  0 force(s,n)=  (-0.0100742718295-0j)
s=  1 force(s,n)=  (-0.00869711459159-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0271302601649
all forces: n= 

s=  0 force(s,n)=  (-0.0271302601649-0j)
s=  1 force(s,n)=  (-0.0270595769737-0j)
actual force: n=  28 MOL[i].f[n]=  -0.039700123491
all forces: n= 

s=  0 force(s,n)=  (-0.039700123491-0j)
s=  1 force(s,n)=  (-0.0395936513689-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0696593006071
all forces: n= 

s=  0 force(s,n)=  (-0.0696593006071-0j)
s=  1 force(s,n)=  (-0.0697553772252-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0110268299856
all forces: n= 

s=  0 force(s,n)=  (-0.0110268299856-0j)
s=  1 force(s,n)=  (-0.01120239616-0j)
actual force: n=  31 MOL[i].f[n]=  0.00390541265527
all forces: n= 

s=  0 force(s,n)=  (0.00390541265527-0j)
s=  1 force(s,n)=  (0.00390719176612-0j)
actual force: n=  32 MOL[i].f[n]=  0.013279656704
all forces: n= 

s=  0 force(s,n)=  (0.013279656704-0j)
s=  1 force(s,n)=  (0.0134228602-0j)
actual force: n=  33 MOL[i].f[n]=  -0.217023105497
all forces: n= 

s=  0 force(s,n)=  (-0.217023105497-0j)
s=  1 force(s,n)=  (-0.115266069909-0j)
actual force: n=  34 MOL[i].f[n]=  0.219682733998
all forces: n= 

s=  0 force(s,n)=  (0.219682733998-0j)
s=  1 force(s,n)=  (0.170930058048-0j)
actual force: n=  35 MOL[i].f[n]=  -0.224344826769
all forces: n= 

s=  0 force(s,n)=  (-0.224344826769-0j)
s=  1 force(s,n)=  (-0.0941027452804-0j)
actual force: n=  36 MOL[i].f[n]=  0.0140469327148
all forces: n= 

s=  0 force(s,n)=  (0.0140469327148-0j)
s=  1 force(s,n)=  (0.00106346850997-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0161809901793
all forces: n= 

s=  0 force(s,n)=  (-0.0161809901793-0j)
s=  1 force(s,n)=  (-0.0197107242939-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0117704458141
all forces: n= 

s=  0 force(s,n)=  (-0.0117704458141-0j)
s=  1 force(s,n)=  (-0.0140720590843-0j)
actual force: n=  39 MOL[i].f[n]=  0.184631842334
all forces: n= 

s=  0 force(s,n)=  (0.184631842334-0j)
s=  1 force(s,n)=  (0.062125382381-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0432957187202
all forces: n= 

s=  0 force(s,n)=  (-0.0432957187202-0j)
s=  1 force(s,n)=  (0.0136966899322-0j)
actual force: n=  41 MOL[i].f[n]=  0.184759624623
all forces: n= 

s=  0 force(s,n)=  (0.184759624623-0j)
s=  1 force(s,n)=  (0.0865906422893-0j)
actual force: n=  42 MOL[i].f[n]=  0.0740345010765
all forces: n= 

s=  0 force(s,n)=  (0.0740345010765-0j)
s=  1 force(s,n)=  (0.0889829426779-0j)
actual force: n=  43 MOL[i].f[n]=  -0.160453405367
all forces: n= 

s=  0 force(s,n)=  (-0.160453405367-0j)
s=  1 force(s,n)=  (-0.166846877117-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0241965702491
all forces: n= 

s=  0 force(s,n)=  (-0.0241965702491-0j)
s=  1 force(s,n)=  (-0.0300131785788-0j)
actual force: n=  45 MOL[i].f[n]=  -0.285414593235
all forces: n= 

s=  0 force(s,n)=  (-0.285414593235-0j)
s=  1 force(s,n)=  (-0.182054515289-0j)
actual force: n=  46 MOL[i].f[n]=  0.00382397277976
all forces: n= 

s=  0 force(s,n)=  (0.00382397277976-0j)
s=  1 force(s,n)=  (0.00238476816775-0j)
actual force: n=  47 MOL[i].f[n]=  0.201277044091
all forces: n= 

s=  0 force(s,n)=  (0.201277044091-0j)
s=  1 force(s,n)=  (0.142306236822-0j)
actual force: n=  48 MOL[i].f[n]=  0.193492625914
all forces: n= 

s=  0 force(s,n)=  (0.193492625914-0j)
s=  1 force(s,n)=  (0.123530750724-0j)
actual force: n=  49 MOL[i].f[n]=  0.0112484999099
all forces: n= 

s=  0 force(s,n)=  (0.0112484999099-0j)
s=  1 force(s,n)=  (-0.00338753087028-0j)
actual force: n=  50 MOL[i].f[n]=  -0.225734978734
all forces: n= 

s=  0 force(s,n)=  (-0.225734978734-0j)
s=  1 force(s,n)=  (-0.227808909176-0j)
actual force: n=  51 MOL[i].f[n]=  0.0173180887221
all forces: n= 

s=  0 force(s,n)=  (0.0173180887221-0j)
s=  1 force(s,n)=  (0.00248539196523-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0179939870252
all forces: n= 

s=  0 force(s,n)=  (-0.0179939870252-0j)
s=  1 force(s,n)=  (0.000927153933929-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0725300862533
all forces: n= 

s=  0 force(s,n)=  (-0.0725300862533-0j)
s=  1 force(s,n)=  (-0.00958153693018-0j)
actual force: n=  54 MOL[i].f[n]=  -0.139177276167
all forces: n= 

s=  0 force(s,n)=  (-0.139177276167-0j)
s=  1 force(s,n)=  (-0.123495512045-0j)
actual force: n=  55 MOL[i].f[n]=  0.0155376528816
all forces: n= 

s=  0 force(s,n)=  (0.0155376528816-0j)
s=  1 force(s,n)=  (0.005282223381-0j)
actual force: n=  56 MOL[i].f[n]=  0.0788454472209
all forces: n= 

s=  0 force(s,n)=  (0.0788454472209-0j)
s=  1 force(s,n)=  (0.0407204618242-0j)
actual force: n=  57 MOL[i].f[n]=  0.0390061947253
all forces: n= 

s=  0 force(s,n)=  (0.0390061947253-0j)
s=  1 force(s,n)=  (0.0408132021853-0j)
actual force: n=  58 MOL[i].f[n]=  0.00325819111442
all forces: n= 

s=  0 force(s,n)=  (0.00325819111442-0j)
s=  1 force(s,n)=  (0.00592318277016-0j)
actual force: n=  59 MOL[i].f[n]=  0.120018618029
all forces: n= 

s=  0 force(s,n)=  (0.120018618029-0j)
s=  1 force(s,n)=  (0.117002199624-0j)
actual force: n=  60 MOL[i].f[n]=  -0.082101004648
all forces: n= 

s=  0 force(s,n)=  (-0.082101004648-0j)
s=  1 force(s,n)=  (-0.00299876548476-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0308625076186
all forces: n= 

s=  0 force(s,n)=  (-0.0308625076186-0j)
s=  1 force(s,n)=  (-0.0145079453256-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0162056365709
all forces: n= 

s=  0 force(s,n)=  (-0.0162056365709-0j)
s=  1 force(s,n)=  (-0.0249546043169-0j)
actual force: n=  63 MOL[i].f[n]=  -0.000840090182107
all forces: n= 

s=  0 force(s,n)=  (-0.000840090182107-0j)
s=  1 force(s,n)=  (-0.00120542228982-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00182420326351
all forces: n= 

s=  0 force(s,n)=  (-0.00182420326351-0j)
s=  1 force(s,n)=  (6.90640169111e-05-0j)
actual force: n=  65 MOL[i].f[n]=  0.00881958968728
all forces: n= 

s=  0 force(s,n)=  (0.00881958968728-0j)
s=  1 force(s,n)=  (0.00673580520825-0j)
actual force: n=  66 MOL[i].f[n]=  0.122140908816
all forces: n= 

s=  0 force(s,n)=  (0.122140908816-0j)
s=  1 force(s,n)=  (0.0603600223038-0j)
actual force: n=  67 MOL[i].f[n]=  0.0193344272984
all forces: n= 

s=  0 force(s,n)=  (0.0193344272984-0j)
s=  1 force(s,n)=  (0.0178753953109-0j)
actual force: n=  68 MOL[i].f[n]=  0.0297672142365
all forces: n= 

s=  0 force(s,n)=  (0.0297672142365-0j)
s=  1 force(s,n)=  (0.0499859610665-0j)
actual force: n=  69 MOL[i].f[n]=  -0.00125080828752
all forces: n= 

s=  0 force(s,n)=  (-0.00125080828752-0j)
s=  1 force(s,n)=  (-0.001435287682-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0107089199616
all forces: n= 

s=  0 force(s,n)=  (-0.0107089199616-0j)
s=  1 force(s,n)=  (-0.0103680321304-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00545140615974
all forces: n= 

s=  0 force(s,n)=  (-0.00545140615974-0j)
s=  1 force(s,n)=  (-0.00717764925598-0j)
actual force: n=  72 MOL[i].f[n]=  0.00574283461205
all forces: n= 

s=  0 force(s,n)=  (0.00574283461205-0j)
s=  1 force(s,n)=  (0.00635965840779-0j)
actual force: n=  73 MOL[i].f[n]=  0.0112082132862
all forces: n= 

s=  0 force(s,n)=  (0.0112082132862-0j)
s=  1 force(s,n)=  (0.010309727348-0j)
actual force: n=  74 MOL[i].f[n]=  0.0195971085616
all forces: n= 

s=  0 force(s,n)=  (0.0195971085616-0j)
s=  1 force(s,n)=  (0.0204974444742-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0312365758106
all forces: n= 

s=  0 force(s,n)=  (-0.0312365758106-0j)
s=  1 force(s,n)=  (-0.0314246792231-0j)
actual force: n=  76 MOL[i].f[n]=  0.00472403846364
all forces: n= 

s=  0 force(s,n)=  (0.00472403846364-0j)
s=  1 force(s,n)=  (0.00199823495517-0j)
actual force: n=  77 MOL[i].f[n]=  0.0315952434912
all forces: n= 

s=  0 force(s,n)=  (0.0315952434912-0j)
s=  1 force(s,n)=  (0.033369650593-0j)
half  5.03105203382 -7.68069363546 -0.0930921244324 -113.525672812
end  5.03105203382 -8.61161487979 -0.0930921244324 0.176455840374
Hopping probability matrix = 

     0.93666380    0.063336198
    0.022911288     0.97708871
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.03105203382 -8.61161487979 -0.0930921244324
n= 0 D(0,1,n)=  1.05802465002
n= 1 D(0,1,n)=  -0.168150671973
n= 2 D(0,1,n)=  -3.82589700878
n= 3 D(0,1,n)=  -3.97274140474
n= 4 D(0,1,n)=  0.59921978141
n= 5 D(0,1,n)=  1.78347954515
n= 6 D(0,1,n)=  -0.00544992272989
n= 7 D(0,1,n)=  1.5366854289
n= 8 D(0,1,n)=  3.57626168348
n= 9 D(0,1,n)=  1.60494465692
n= 10 D(0,1,n)=  1.73166728475
n= 11 D(0,1,n)=  1.69708061782
n= 12 D(0,1,n)=  1.32364884744
n= 13 D(0,1,n)=  -2.86249293827
n= 14 D(0,1,n)=  -5.01625546427
n= 15 D(0,1,n)=  -0.00549098623076
n= 16 D(0,1,n)=  -1.99870134895
n= 17 D(0,1,n)=  0.603404309636
n= 18 D(0,1,n)=  -0.592328261097
n= 19 D(0,1,n)=  -0.303338645254
n= 20 D(0,1,n)=  -0.148934736497
n= 21 D(0,1,n)=  1.0958341518
n= 22 D(0,1,n)=  0.652939161403
n= 23 D(0,1,n)=  1.32979533205
n= 24 D(0,1,n)=  -0.111180463004
n= 25 D(0,1,n)=  -0.00677588900281
n= 26 D(0,1,n)=  -0.367355351218
n= 27 D(0,1,n)=  0.303345384624
n= 28 D(0,1,n)=  0.369148434734
n= 29 D(0,1,n)=  -0.405284989185
n= 30 D(0,1,n)=  0.327850177007
n= 31 D(0,1,n)=  -0.140930438418
n= 32 D(0,1,n)=  -0.0153200548928
n= 33 D(0,1,n)=  1.21743586551
n= 34 D(0,1,n)=  0.889447199013
n= 35 D(0,1,n)=  1.76782052905
n= 36 D(0,1,n)=  -0.00444396298701
n= 37 D(0,1,n)=  -0.537970009401
n= 38 D(0,1,n)=  -0.248852781671
n= 39 D(0,1,n)=  -3.70237151502
n= 40 D(0,1,n)=  1.11352838937
n= 41 D(0,1,n)=  -1.50569890482
n= 42 D(0,1,n)=  0.134996140289
n= 43 D(0,1,n)=  -0.201762400738
n= 44 D(0,1,n)=  0.0230711755634
n= 45 D(0,1,n)=  0.31205354978
n= 46 D(0,1,n)=  0.584156396526
n= 47 D(0,1,n)=  2.65457599958
n= 48 D(0,1,n)=  2.32555773835
n= 49 D(0,1,n)=  -0.596012509009
n= 50 D(0,1,n)=  -0.76549626378
n= 51 D(0,1,n)=  0.970149510564
n= 52 D(0,1,n)=  -0.70315914089
n= 53 D(0,1,n)=  -1.75056417961
n= 54 D(0,1,n)=  7.23335960501
n= 55 D(0,1,n)=  2.0768666659
n= 56 D(0,1,n)=  4.81071303268
n= 57 D(0,1,n)=  -0.343360406831
n= 58 D(0,1,n)=  0.0138241210178
n= 59 D(0,1,n)=  -0.261949900981
n= 60 D(0,1,n)=  0.148188222955
n= 61 D(0,1,n)=  -0.755866263503
n= 62 D(0,1,n)=  -0.227744644254
n= 63 D(0,1,n)=  -0.473581544819
n= 64 D(0,1,n)=  -0.290244070177
n= 65 D(0,1,n)=  -0.116281281999
n= 66 D(0,1,n)=  -2.75315415526
n= 67 D(0,1,n)=  -0.173294991043
n= 68 D(0,1,n)=  -3.09254430993
n= 69 D(0,1,n)=  -6.62714037429
n= 70 D(0,1,n)=  -0.987420116232
n= 71 D(0,1,n)=  -1.23428308531
n= 72 D(0,1,n)=  0.103274165269
n= 73 D(0,1,n)=  0.102056683215
n= 74 D(0,1,n)=  0.464394172246
n= 75 D(0,1,n)=  0.432580331474
n= 76 D(0,1,n)=  0.0565798866182
n= 77 D(0,1,n)=  0.271866559944
v=  [-0.00039272328050208341, -0.00024142781797488469, -0.00016332556875648405, -0.00043584477861303425, -0.00025209278710042643, -0.00043231814421556365, -0.00025247049384332417, 0.00077470038035191968, -0.00043954670176183665, 0.0010535394761773099, -8.8954045624893175e-05, 0.00054910601619561554, 0.00026331370456348876, -0.00020026515721925978, -9.0115688672842372e-05, -0.00075855971898854471, -0.00017353689569249382, 3.0431662452756002e-05, 0.0053622938348749389, 0.0017908768006440476, 0.0011065613659621682, -9.4692865435139751e-05, 0.0004531111434393945, 0.0028437704467317421, -0.00036908161047581931, -0.00033005007606548261, 0.00011534151196479314, -0.00014756615220330586, -0.00034907476575837517, -0.0024900417632807638, -0.00074077025216841026, -0.00023126148134171531, 0.00093733775889392394, 0.00021248702125701977, 0.00082964473683602735, -0.00054298786299100199, 0.00021057452926559461, -0.0053195048525260767, -0.00043002529150910039, -0.0007715609147658912, -0.00038059329200606677, 0.00069929766900634651, 0.0016764884015448777, 0.00027849931895122131, 7.1230332862385069e-05, 3.52714593712697e-06, -0.00058712278685401481, 0.00043988712430123058, 0.00051361678793796287, 0.00041715548853196548, 9.2380234914242701e-05, 0.0001493621237847629, -0.00021486673987936876, -0.00046312211165274667, 0.00033390917622352483, -0.00021680672321660086, 7.3146632887024452e-05, -0.00060812465624573585, 0.0044916257471003572, 0.0026467849730238886, -0.00041196547195291255, -4.1205088843333545e-05, -0.0001230428208164289, 0.0010453349256966671, 0.00026860652936775965, -0.00032579514391152639, 0.0001817252489027299, 0.00015982414669953951, 0.00011372645541348359, -0.0016337894615641765, 0.00072423984548081904, -0.00082374550035635571, -5.6601337368330167e-05, -3.6266262841719182e-05, -0.00035500080467992399, 0.00017655970043552017, -6.1527073438666426e-05, -0.00054966604280391078]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999797
Pold_max = 1.9999897
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9999897
den_err = 1.9998739
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999906
Pold_max = 1.9999797
den_err = 1.9998924
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999996
Pold_max = 1.9999997
den_err = 1.9999569
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999925
Pold_max = 1.9999906
den_err = 1.9999568
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999996
den_err = 1.9999969
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999928
Pold_max = 1.9999925
den_err = 1.9999969
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999831
Pold_max = 1.9999997
den_err = 0.39999920
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998708
Pold_max = 1.6005596
den_err = 0.31999479
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9299567
Pold_max = 1.5241627
den_err = 0.25597337
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.7119211
Pold_max = 1.4466190
den_err = 0.18998002
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6861297
Pold_max = 1.3856352
den_err = 0.12325204
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.6678051
Pold_max = 1.3284520
den_err = 0.099492070
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.6550899
Pold_max = 1.3501801
den_err = 0.080133793
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.6463069
Pold_max = 1.4137051
den_err = 0.064463888
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.6402249
Pold_max = 1.4619820
den_err = 0.051820156
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.6359934
Pold_max = 1.4988470
den_err = 0.041636494
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.6330350
Pold_max = 1.5271226
den_err = 0.033443277
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.6309586
Pold_max = 1.5488967
den_err = 0.026856199
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.6294975
Pold_max = 1.5657244
den_err = 0.021562998
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.6284685
Pold_max = 1.5787712
den_err = 0.017335197
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.6277444
Pold_max = 1.5889165
den_err = 0.013935309
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.6272363
Pold_max = 1.5968269
den_err = 0.011201637
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.6268814
Pold_max = 1.6030104
den_err = 0.0090041263
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.6266353
Pold_max = 1.6078556
den_err = 0.0072378730
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.6264663
Pold_max = 1.6116607
den_err = 0.0058183648
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.6263516
Pold_max = 1.6146557
den_err = 0.0046775745
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.6262749
Pold_max = 1.6170178
den_err = 0.0037607789
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.6262247
Pold_max = 1.6188845
den_err = 0.0030239768
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.6261924
Pold_max = 1.6203626
den_err = 0.0025266938
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.6261722
Pold_max = 1.6215350
den_err = 0.0021592379
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.6261598
Pold_max = 1.6224665
den_err = 0.0018791179
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.6261522
Pold_max = 1.6232077
den_err = 0.0016369931
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.6261473
Pold_max = 1.6237981
den_err = 0.0014278574
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.6261437
Pold_max = 1.6242689
den_err = 0.0012472336
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.6261404
Pold_max = 1.6246446
den_err = 0.0010911735
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.6261367
Pold_max = 1.6249444
den_err = 0.00095623085
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.6261324
Pold_max = 1.6251836
den_err = 0.00083942000
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.6261272
Pold_max = 1.6253742
den_err = 0.00073816843
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.6261210
Pold_max = 1.6255259
den_err = 0.00065026838
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.6261138
Pold_max = 1.6256461
den_err = 0.00057383048
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.6261057
Pold_max = 1.6257411
den_err = 0.00050724082
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.6260967
Pold_max = 1.6258157
den_err = 0.00044912233
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.6260870
Pold_max = 1.6258737
den_err = 0.00039830063
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.6260766
Pold_max = 1.6259183
den_err = 0.00035377415
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.6260657
Pold_max = 1.6259520
den_err = 0.00031468831
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.6260543
Pold_max = 1.6259769
den_err = 0.00028031336
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.6260426
Pold_max = 1.6259947
den_err = 0.00025002545
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.6260307
Pold_max = 1.6260066
den_err = 0.00022329048
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.6260187
Pold_max = 1.6260138
den_err = 0.00019965053
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.6260066
Pold_max = 1.6260172
den_err = 0.00017871225
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.6259946
Pold_max = 1.6260175
den_err = 0.00016013710
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.6259826
Pold_max = 1.6260153
den_err = 0.00014363318
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.6259707
Pold_max = 1.6260112
den_err = 0.00012894824
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.6259591
Pold_max = 1.6260055
den_err = 0.00011696807
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.6259476
Pold_max = 1.6259985
den_err = 0.00010889252
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.6259364
Pold_max = 1.6259906
den_err = 0.00010143700
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.6259255
Pold_max = 1.6259820
den_err = 9.4542144e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.6259149
Pold_max = 1.6259729
den_err = 8.8156264e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.6259047
Pold_max = 1.6259634
den_err = 8.2234062e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.6258947
Pold_max = 1.6259537
den_err = 7.6735619e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.6258851
Pold_max = 1.6259439
den_err = 7.1625565e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.6258759
Pold_max = 1.6259341
den_err = 6.6872393e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.6258670
Pold_max = 1.6259243
den_err = 6.2447899e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.6258585
Pold_max = 1.6259146
den_err = 5.8326714e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.6258503
Pold_max = 1.6259051
den_err = 5.4485925e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.6258424
Pold_max = 1.6258958
den_err = 5.0904750e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.6258349
Pold_max = 1.6258867
den_err = 4.7564275e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.6258278
Pold_max = 1.6258778
den_err = 4.4447227e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.6258209
Pold_max = 1.6258693
den_err = 4.1537787e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.6258144
Pold_max = 1.6258610
den_err = 3.8821426e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.6258082
Pold_max = 1.6258530
den_err = 3.6284774e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.6258023
Pold_max = 1.6258452
den_err = 3.3915494e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.6257967
Pold_max = 1.6258378
den_err = 3.1702189e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.6257914
Pold_max = 1.6258307
den_err = 2.9634308e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.6257863
Pold_max = 1.6258239
den_err = 2.7702072e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.6257815
Pold_max = 1.6258174
den_err = 2.5896408e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.6257770
Pold_max = 1.6258112
den_err = 2.4208883e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.6257727
Pold_max = 1.6258053
den_err = 2.2631657e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.6257686
Pold_max = 1.6257996
den_err = 2.1157436e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.6257647
Pold_max = 1.6257942
den_err = 1.9779424e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.6257611
Pold_max = 1.6257891
den_err = 1.8491290e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.6257576
Pold_max = 1.6257842
den_err = 1.7287130e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.6257543
Pold_max = 1.6257796
den_err = 1.6161440e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.6257513
Pold_max = 1.6257752
den_err = 1.5109082e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.6257484
Pold_max = 1.6257710
den_err = 1.4125260e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.6257456
Pold_max = 1.6257671
den_err = 1.3205497e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.6257430
Pold_max = 1.6257633
den_err = 1.2345613e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.6257406
Pold_max = 1.6257598
den_err = 1.1541702e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.6257383
Pold_max = 1.6257564
den_err = 1.0790116e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.6257361
Pold_max = 1.6257533
den_err = 1.0087445e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.6257341
Pold_max = 1.6257503
den_err = 9.4305053e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7870000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1360000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.19846
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.8080000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.41984
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.8080000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.539
actual force: n=  0 MOL[i].f[n]=  0.0297120698494
all forces: n= 

s=  0 force(s,n)=  (0.0297120698494-0j)
s=  1 force(s,n)=  (0.025174494726-0j)
actual force: n=  1 MOL[i].f[n]=  -0.000172199640703
all forces: n= 

s=  0 force(s,n)=  (-0.000172199640703-0j)
s=  1 force(s,n)=  (-0.00149323612764-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0152769595645
all forces: n= 

s=  0 force(s,n)=  (-0.0152769595645-0j)
s=  1 force(s,n)=  (-0.0149668158007-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0700323454328
all forces: n= 

s=  0 force(s,n)=  (-0.0700323454328-0j)
s=  1 force(s,n)=  (-0.0701719880947-0j)
actual force: n=  4 MOL[i].f[n]=  -0.00806406805682
all forces: n= 

s=  0 force(s,n)=  (-0.00806406805682-0j)
s=  1 force(s,n)=  (-0.00804033312543-0j)
actual force: n=  5 MOL[i].f[n]=  0.00898937065907
all forces: n= 

s=  0 force(s,n)=  (0.00898937065907-0j)
s=  1 force(s,n)=  (0.0129791508928-0j)
actual force: n=  6 MOL[i].f[n]=  0.183661401545
all forces: n= 

s=  0 force(s,n)=  (0.183661401545-0j)
s=  1 force(s,n)=  (0.149471746849-0j)
actual force: n=  7 MOL[i].f[n]=  0.0336301827934
all forces: n= 

s=  0 force(s,n)=  (0.0336301827934-0j)
s=  1 force(s,n)=  (0.0286820438109-0j)
actual force: n=  8 MOL[i].f[n]=  -0.000798775520786
all forces: n= 

s=  0 force(s,n)=  (-0.000798775520786-0j)
s=  1 force(s,n)=  (0.00118691971301-0j)
actual force: n=  9 MOL[i].f[n]=  0.0436766504007
all forces: n= 

s=  0 force(s,n)=  (0.0436766504007-0j)
s=  1 force(s,n)=  (0.0500347818926-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0443624593673
all forces: n= 

s=  0 force(s,n)=  (-0.0443624593673-0j)
s=  1 force(s,n)=  (-0.0438182977444-0j)
actual force: n=  11 MOL[i].f[n]=  -0.195888494236
all forces: n= 

s=  0 force(s,n)=  (-0.195888494236-0j)
s=  1 force(s,n)=  (-0.198035237317-0j)
actual force: n=  12 MOL[i].f[n]=  -0.108366594569
all forces: n= 

s=  0 force(s,n)=  (-0.108366594569-0j)
s=  1 force(s,n)=  (-0.110018012034-0j)
actual force: n=  13 MOL[i].f[n]=  0.014424222373
all forces: n= 

s=  0 force(s,n)=  (0.014424222373-0j)
s=  1 force(s,n)=  (0.0133220975435-0j)
actual force: n=  14 MOL[i].f[n]=  0.132480000881
all forces: n= 

s=  0 force(s,n)=  (0.132480000881-0j)
s=  1 force(s,n)=  (0.133205500814-0j)
actual force: n=  15 MOL[i].f[n]=  0.0891916567447
all forces: n= 

s=  0 force(s,n)=  (0.0891916567447-0j)
s=  1 force(s,n)=  (0.0909955089837-0j)
actual force: n=  16 MOL[i].f[n]=  0.0244174005893
all forces: n= 

s=  0 force(s,n)=  (0.0244174005893-0j)
s=  1 force(s,n)=  (0.0246944389519-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0146821245466
all forces: n= 

s=  0 force(s,n)=  (-0.0146821245466-0j)
s=  1 force(s,n)=  (-0.0155612600878-0j)
actual force: n=  18 MOL[i].f[n]=  -0.00222120846543
all forces: n= 

s=  0 force(s,n)=  (-0.00222120846543-0j)
s=  1 force(s,n)=  (-0.00308563243825-0j)
actual force: n=  19 MOL[i].f[n]=  -0.00408807848355
all forces: n= 

s=  0 force(s,n)=  (-0.00408807848355-0j)
s=  1 force(s,n)=  (-0.00385973744473-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0072626922663
all forces: n= 

s=  0 force(s,n)=  (-0.0072626922663-0j)
s=  1 force(s,n)=  (-0.00644526866628-0j)
actual force: n=  21 MOL[i].f[n]=  0.0146475603335
all forces: n= 

s=  0 force(s,n)=  (0.0146475603335-0j)
s=  1 force(s,n)=  (0.0129830859897-0j)
actual force: n=  22 MOL[i].f[n]=  0.0157757124931
all forces: n= 

s=  0 force(s,n)=  (0.0157757124931-0j)
s=  1 force(s,n)=  (0.0151497645461-0j)
actual force: n=  23 MOL[i].f[n]=  0.0223569761426
all forces: n= 

s=  0 force(s,n)=  (0.0223569761426-0j)
s=  1 force(s,n)=  (0.0223966022617-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0445538135698
all forces: n= 

s=  0 force(s,n)=  (-0.0445538135698-0j)
s=  1 force(s,n)=  (-0.0438421219874-0j)
actual force: n=  25 MOL[i].f[n]=  -0.023169735961
all forces: n= 

s=  0 force(s,n)=  (-0.023169735961-0j)
s=  1 force(s,n)=  (-0.022274767921-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00537184220748
all forces: n= 

s=  0 force(s,n)=  (-0.00537184220748-0j)
s=  1 force(s,n)=  (-0.00392867089477-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0173032197438
all forces: n= 

s=  0 force(s,n)=  (-0.0173032197438-0j)
s=  1 force(s,n)=  (-0.0172651888083-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0228019557243
all forces: n= 

s=  0 force(s,n)=  (-0.0228019557243-0j)
s=  1 force(s,n)=  (-0.0226510395061-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0338788780183
all forces: n= 

s=  0 force(s,n)=  (-0.0338788780183-0j)
s=  1 force(s,n)=  (-0.0340039510298-0j)
actual force: n=  30 MOL[i].f[n]=  -0.00454350596806
all forces: n= 

s=  0 force(s,n)=  (-0.00454350596806-0j)
s=  1 force(s,n)=  (-0.00469836718819-0j)
actual force: n=  31 MOL[i].f[n]=  0.00363283918049
all forces: n= 

s=  0 force(s,n)=  (0.00363283918049-0j)
s=  1 force(s,n)=  (0.0036222814701-0j)
actual force: n=  32 MOL[i].f[n]=  0.00587386788547
all forces: n= 

s=  0 force(s,n)=  (0.00587386788547-0j)
s=  1 force(s,n)=  (0.00600991191727-0j)
actual force: n=  33 MOL[i].f[n]=  -0.172411594264
all forces: n= 

s=  0 force(s,n)=  (-0.172411594264-0j)
s=  1 force(s,n)=  (-0.0752415653998-0j)
actual force: n=  34 MOL[i].f[n]=  0.109268068852
all forces: n= 

s=  0 force(s,n)=  (0.109268068852-0j)
s=  1 force(s,n)=  (0.0586685919374-0j)
actual force: n=  35 MOL[i].f[n]=  -0.176447547681
all forces: n= 

s=  0 force(s,n)=  (-0.176447547681-0j)
s=  1 force(s,n)=  (-0.0520660460416-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0257408160693
all forces: n= 

s=  0 force(s,n)=  (-0.0257408160693-0j)
s=  1 force(s,n)=  (-0.0383139524998-0j)
actual force: n=  37 MOL[i].f[n]=  0.0728346493585
all forces: n= 

s=  0 force(s,n)=  (0.0728346493585-0j)
s=  1 force(s,n)=  (0.0708845198122-0j)
actual force: n=  38 MOL[i].f[n]=  0.00582616605259
all forces: n= 

s=  0 force(s,n)=  (0.00582616605259-0j)
s=  1 force(s,n)=  (0.00382981883504-0j)
actual force: n=  39 MOL[i].f[n]=  0.188455005834
all forces: n= 

s=  0 force(s,n)=  (0.188455005834-0j)
s=  1 force(s,n)=  (0.0694522853144-0j)
actual force: n=  40 MOL[i].f[n]=  -0.034657212216
all forces: n= 

s=  0 force(s,n)=  (-0.034657212216-0j)
s=  1 force(s,n)=  (0.0226081868649-0j)
actual force: n=  41 MOL[i].f[n]=  0.107476835019
all forces: n= 

s=  0 force(s,n)=  (0.107476835019-0j)
s=  1 force(s,n)=  (0.0163103953199-0j)
actual force: n=  42 MOL[i].f[n]=  0.0708322104577
all forces: n= 

s=  0 force(s,n)=  (0.0708322104577-0j)
s=  1 force(s,n)=  (0.0854670806509-0j)
actual force: n=  43 MOL[i].f[n]=  -0.144964624939
all forces: n= 

s=  0 force(s,n)=  (-0.144964624939-0j)
s=  1 force(s,n)=  (-0.151848062514-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0210931043017
all forces: n= 

s=  0 force(s,n)=  (-0.0210931043017-0j)
s=  1 force(s,n)=  (-0.0273731844108-0j)
actual force: n=  45 MOL[i].f[n]=  -0.284972412898
all forces: n= 

s=  0 force(s,n)=  (-0.284972412898-0j)
s=  1 force(s,n)=  (-0.182522407413-0j)
actual force: n=  46 MOL[i].f[n]=  0.00586036544585
all forces: n= 

s=  0 force(s,n)=  (0.00586036544585-0j)
s=  1 force(s,n)=  (0.0012463346259-0j)
actual force: n=  47 MOL[i].f[n]=  0.205770544161
all forces: n= 

s=  0 force(s,n)=  (0.205770544161-0j)
s=  1 force(s,n)=  (0.144406270206-0j)
actual force: n=  48 MOL[i].f[n]=  0.178007824454
all forces: n= 

s=  0 force(s,n)=  (0.178007824454-0j)
s=  1 force(s,n)=  (0.110033969767-0j)
actual force: n=  49 MOL[i].f[n]=  0.0151696599517
all forces: n= 

s=  0 force(s,n)=  (0.0151696599517-0j)
s=  1 force(s,n)=  (0.00119153963663-0j)
actual force: n=  50 MOL[i].f[n]=  -0.2046318712
all forces: n= 

s=  0 force(s,n)=  (-0.2046318712-0j)
s=  1 force(s,n)=  (-0.207048153922-0j)
actual force: n=  51 MOL[i].f[n]=  0.0236824955265
all forces: n= 

s=  0 force(s,n)=  (0.0236824955265-0j)
s=  1 force(s,n)=  (0.00894492598146-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0106166463064
all forces: n= 

s=  0 force(s,n)=  (-0.0106166463064-0j)
s=  1 force(s,n)=  (0.00935932118619-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0484457812403
all forces: n= 

s=  0 force(s,n)=  (-0.0484457812403-0j)
s=  1 force(s,n)=  (0.0150875685071-0j)
actual force: n=  54 MOL[i].f[n]=  -0.161509661696
all forces: n= 

s=  0 force(s,n)=  (-0.161509661696-0j)
s=  1 force(s,n)=  (-0.145668736869-0j)
actual force: n=  55 MOL[i].f[n]=  0.0151936804393
all forces: n= 

s=  0 force(s,n)=  (0.0151936804393-0j)
s=  1 force(s,n)=  (0.0048644979235-0j)
actual force: n=  56 MOL[i].f[n]=  0.0739279496935
all forces: n= 

s=  0 force(s,n)=  (0.0739279496935-0j)
s=  1 force(s,n)=  (0.0370808411813-0j)
actual force: n=  57 MOL[i].f[n]=  0.0359894193847
all forces: n= 

s=  0 force(s,n)=  (0.0359894193847-0j)
s=  1 force(s,n)=  (0.0376214855337-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00502477162742
all forces: n= 

s=  0 force(s,n)=  (-0.00502477162742-0j)
s=  1 force(s,n)=  (-0.00195118569012-0j)
actual force: n=  59 MOL[i].f[n]=  0.0979473384833
all forces: n= 

s=  0 force(s,n)=  (0.0979473384833-0j)
s=  1 force(s,n)=  (0.0950006548723-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0620635592179
all forces: n= 

s=  0 force(s,n)=  (-0.0620635592179-0j)
s=  1 force(s,n)=  (0.0166026187988-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0292917465308
all forces: n= 

s=  0 force(s,n)=  (-0.0292917465308-0j)
s=  1 force(s,n)=  (-0.0128083496503-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0236143137591
all forces: n= 

s=  0 force(s,n)=  (-0.0236143137591-0j)
s=  1 force(s,n)=  (-0.0328169476235-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0147018162673
all forces: n= 

s=  0 force(s,n)=  (-0.0147018162673-0j)
s=  1 force(s,n)=  (-0.0150903798854-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00603343917138
all forces: n= 

s=  0 force(s,n)=  (-0.00603343917138-0j)
s=  1 force(s,n)=  (-0.00386266412838-0j)
actual force: n=  65 MOL[i].f[n]=  0.00694022629019
all forces: n= 

s=  0 force(s,n)=  (0.00694022629019-0j)
s=  1 force(s,n)=  (0.00475424151712-0j)
actual force: n=  66 MOL[i].f[n]=  0.115442374052
all forces: n= 

s=  0 force(s,n)=  (0.115442374052-0j)
s=  1 force(s,n)=  (0.0539101379893-0j)
actual force: n=  67 MOL[i].f[n]=  0.0133288135772
all forces: n= 

s=  0 force(s,n)=  (0.0133288135772-0j)
s=  1 force(s,n)=  (0.0122593230715-0j)
actual force: n=  68 MOL[i].f[n]=  0.0207434120283
all forces: n= 

s=  0 force(s,n)=  (0.0207434120283-0j)
s=  1 force(s,n)=  (0.0399967305918-0j)
actual force: n=  69 MOL[i].f[n]=  0.0258583599897
all forces: n= 

s=  0 force(s,n)=  (0.0258583599897-0j)
s=  1 force(s,n)=  (0.025440784685-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00802216261182
all forces: n= 

s=  0 force(s,n)=  (-0.00802216261182-0j)
s=  1 force(s,n)=  (-0.00763301218064-0j)
actual force: n=  71 MOL[i].f[n]=  -0.000350191716089
all forces: n= 

s=  0 force(s,n)=  (-0.000350191716089-0j)
s=  1 force(s,n)=  (-0.0022263027582-0j)
actual force: n=  72 MOL[i].f[n]=  0.00625205312589
all forces: n= 

s=  0 force(s,n)=  (0.00625205312589-0j)
s=  1 force(s,n)=  (0.00689188815896-0j)
actual force: n=  73 MOL[i].f[n]=  0.0121723626082
all forces: n= 

s=  0 force(s,n)=  (0.0121723626082-0j)
s=  1 force(s,n)=  (0.0112078309586-0j)
actual force: n=  74 MOL[i].f[n]=  0.0213461254649
all forces: n= 

s=  0 force(s,n)=  (0.0213461254649-0j)
s=  1 force(s,n)=  (0.0222499546423-0j)
actual force: n=  75 MOL[i].f[n]=  -0.036988533537
all forces: n= 

s=  0 force(s,n)=  (-0.036988533537-0j)
s=  1 force(s,n)=  (-0.0371064427033-0j)
actual force: n=  76 MOL[i].f[n]=  0.00556114297438
all forces: n= 

s=  0 force(s,n)=  (0.00556114297438-0j)
s=  1 force(s,n)=  (0.00247991369365-0j)
actual force: n=  77 MOL[i].f[n]=  0.0380637634979
all forces: n= 

s=  0 force(s,n)=  (0.0380637634979-0j)
s=  1 force(s,n)=  (0.039977277281-0j)
half  5.02233513825 -9.54253612411 -0.0700323454328 -113.545846379
end  5.02233513825 -10.2428595784 -0.0700323454328 0.195787152341
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.02233513825 -10.2428595784 -0.0700323454328
n= 0 D(0,1,n)=  -1.45317271525
n= 1 D(0,1,n)=  -0.18741436405
n= 2 D(0,1,n)=  0.390503038814
n= 3 D(0,1,n)=  -0.431976378584
n= 4 D(0,1,n)=  -1.45779287326
n= 5 D(0,1,n)=  -1.87405261888
n= 6 D(0,1,n)=  0.82630706736
n= 7 D(0,1,n)=  2.52647094706
n= 8 D(0,1,n)=  2.68278377421
n= 9 D(0,1,n)=  2.98349038664
n= 10 D(0,1,n)=  1.43610839126
n= 11 D(0,1,n)=  -3.57783472828
n= 12 D(0,1,n)=  -2.44511873782
n= 13 D(0,1,n)=  -1.58780696918
n= 14 D(0,1,n)=  2.12789512302
n= 15 D(0,1,n)=  -0.133992097372
n= 16 D(0,1,n)=  -1.13900047392
n= 17 D(0,1,n)=  0.0166975517246
n= 18 D(0,1,n)=  1.03883463675
n= 19 D(0,1,n)=  0.273873692169
n= 20 D(0,1,n)=  -0.160814334781
n= 21 D(0,1,n)=  -0.358066066759
n= 22 D(0,1,n)=  0.459701916418
n= 23 D(0,1,n)=  1.8937739368
n= 24 D(0,1,n)=  -0.302568619929
n= 25 D(0,1,n)=  -0.0489611986937
n= 26 D(0,1,n)=  0.293044785196
n= 27 D(0,1,n)=  0.122390794713
n= 28 D(0,1,n)=  0.30497149067
n= 29 D(0,1,n)=  0.712872988869
n= 30 D(0,1,n)=  -0.349386169551
n= 31 D(0,1,n)=  0.15388253167
n= 32 D(0,1,n)=  -0.00698794251186
n= 33 D(0,1,n)=  1.66105788383
n= 34 D(0,1,n)=  -1.42163224473
n= 35 D(0,1,n)=  -1.08039144489
n= 36 D(0,1,n)=  -0.920903912802
n= 37 D(0,1,n)=  0.410987658515
n= 38 D(0,1,n)=  -0.421410459594
n= 39 D(0,1,n)=  -1.98909072223
n= 40 D(0,1,n)=  -0.182934178201
n= 41 D(0,1,n)=  -1.12432872012
n= 42 D(0,1,n)=  0.0686474585236
n= 43 D(0,1,n)=  -0.106207240762
n= 44 D(0,1,n)=  0.0338461157845
n= 45 D(0,1,n)=  1.34162308071
n= 46 D(0,1,n)=  0.226715448958
n= 47 D(0,1,n)=  0.102524645683
n= 48 D(0,1,n)=  1.92277733895
n= 49 D(0,1,n)=  0.696486842317
n= 50 D(0,1,n)=  -0.172689709977
n= 51 D(0,1,n)=  -1.01338183914
n= 52 D(0,1,n)=  -1.19462268749
n= 53 D(0,1,n)=  1.36272195886
n= 54 D(0,1,n)=  4.31808029963
n= 55 D(0,1,n)=  -0.0155998529955
n= 56 D(0,1,n)=  0.151791765705
n= 57 D(0,1,n)=  0.430922073752
n= 58 D(0,1,n)=  0.203711976357
n= 59 D(0,1,n)=  -1.0582010177
n= 60 D(0,1,n)=  2.18724467285
n= 61 D(0,1,n)=  2.31000930299
n= 62 D(0,1,n)=  0.00122037706917
n= 63 D(0,1,n)=  -0.381932213401
n= 64 D(0,1,n)=  0.0195486288552
n= 65 D(0,1,n)=  0.0791770551681
n= 66 D(0,1,n)=  -2.15696665418
n= 67 D(0,1,n)=  -1.21339487101
n= 68 D(0,1,n)=  -0.418536514028
n= 69 D(0,1,n)=  -5.21946921982
n= 70 D(0,1,n)=  -0.44479857421
n= 71 D(0,1,n)=  0.234109892486
n= 72 D(0,1,n)=  0.237459758862
n= 73 D(0,1,n)=  -0.0773594826966
n= 74 D(0,1,n)=  0.013217098574
n= 75 D(0,1,n)=  0.0171898942818
n= 76 D(0,1,n)=  0.0550561839704
n= 77 D(0,1,n)=  -0.200932617192
v=  [-0.00036558196222525452, -0.0002415851185358745, -0.00017728073323825588, -0.00049981777634428481, -0.00025945913481183289, -0.00042410655305402418, -8.4699867974452928e-05, 0.00080542080809496708, -0.00044027636552310584, 0.0010934371297504674, -0.00012947817051202302, 0.0003701662117395345, 0.00016432321858683442, -0.00018708894929074838, 3.0901860338386139e-05, -0.00067708511437099966, -0.00015123214061328315, 1.7019866596048116e-05, 0.0053381158391416798, 0.0017463778057631885, 0.0010275064976959371, 6.4746762477949465e-05, 0.00062483077952188047, 0.0030871275571501254, -0.00085405271118777718, -0.000582254128915462, 5.6868667117721584e-05, -0.00033591280207748094, -0.00059727550728745909, -0.0028588155100592741, -0.00079022660424852426, -0.00019171779529313638, 0.0010012751852466033, 7.743514982231656e-05, 0.00091523560008149375, -0.00068120114050393735, -6.9615894451405984e-05, -0.0045266950515419607, -0.00036660710264791715, -0.00062394206507208764, -0.00040774066216096042, 0.00078348543936617462, 0.0024475015274520694, -0.0012994498640286072, -0.00015836945200441055, -0.00025678884678177044, -0.00058176947270960572, 0.00062785396267297394, 0.00067622299624870775, 0.00043101263719202412, -9.4546450906918153e-05, 0.00017099555935263223, -0.00022456481133301429, -0.00050737626070664315, 0.00018637367448630165, -0.00020292763237267695, 0.00014067817890040925, -0.00021637753216118309, 0.0044369307876406744, 0.0037129479958950867, -0.0004686591598267095, -6.7962451070480173e-05, -0.00014461397384867572, 0.00088530471848534669, 0.00020293215939630048, -0.00025025033835030072, 0.00028717930285027913, 0.00017199972293456572, 0.00013267510324791286, -0.0013523195647803864, 0.00063691809409249258, -0.00082755735950834034, 1.1452659433144518e-05, 9.6230680054539637e-05, -0.00012264686832337495, -0.00022606284488385869, -9.9367767725142323e-07, -0.00013533955082146805]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999786
Pold_max = 1.9999883
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9999883
den_err = 1.9998691
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999908
Pold_max = 1.9999786
den_err = 1.9998853
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999996
Pold_max = 1.9999997
den_err = 1.9999568
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999929
Pold_max = 1.9999908
den_err = 1.9999567
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999996
den_err = 1.9999968
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999933
Pold_max = 1.9999929
den_err = 1.9999969
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999842
Pold_max = 1.9999997
den_err = 0.39999918
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998769
Pold_max = 1.6005894
den_err = 0.31999521
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9318860
Pold_max = 1.5278118
den_err = 0.25597473
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.7035959
Pold_max = 1.4516271
den_err = 0.19034324
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6786310
Pold_max = 1.3909041
den_err = 0.12319449
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.6607680
Pold_max = 1.3338658
den_err = 0.099456634
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.6482927
Pold_max = 1.3470662
den_err = 0.080112707
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.6396155
Pold_max = 1.4098065
den_err = 0.064451607
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.6335597
Pold_max = 1.4575038
den_err = 0.051813219
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.6293083
Pold_max = 1.4939261
den_err = 0.041701279
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.6263049
Pold_max = 1.5218528
den_err = 0.033576404
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.6241708
Pold_max = 1.5433439
den_err = 0.027021446
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.6226470
Pold_max = 1.5599361
den_err = 0.021739442
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.6215549
Pold_max = 1.5727830
den_err = 0.017486567
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.6207699
Pold_max = 1.5827558
den_err = 0.014064141
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.6202045
Pold_max = 1.5905156
den_err = 0.011311001
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.6197968
Pold_max = 1.5965665
den_err = 0.0090967964
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.6195025
Pold_max = 1.6012941
den_err = 0.0073163031
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.6192898
Pold_max = 1.6049946
den_err = 0.0058846928
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.6191359
Pold_max = 1.6078962
den_err = 0.0047336445
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.6190243
Pold_max = 1.6101749
den_err = 0.0038081704
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.6189429
Pold_max = 1.6119671
den_err = 0.0030640356
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.6188830
Pold_max = 1.6133785
den_err = 0.0025469161
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.6188384
Pold_max = 1.6144914
den_err = 0.0021611466
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.6188045
Pold_max = 1.6153697
den_err = 0.0018816817
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.6187779
Pold_max = 1.6160635
den_err = 0.0016399528
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.6187564
Pold_max = 1.6166117
den_err = 0.0014310168
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.6187382
Pold_max = 1.6170449
den_err = 0.0012504471
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.6187221
Pold_max = 1.6173872
den_err = 0.0010943360
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.6187074
Pold_max = 1.6176574
den_err = 0.00095926883
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.6186934
Pold_max = 1.6178703
den_err = 0.00084228452
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.6186799
Pold_max = 1.6180378
den_err = 0.00074082935
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.6186664
Pold_max = 1.6181689
den_err = 0.00065270975
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.6186531
Pold_max = 1.6182711
den_err = 0.00057604686
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.6186396
Pold_max = 1.6183502
den_err = 0.00050923436
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.6186261
Pold_max = 1.6184107
den_err = 0.00045090054
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.6186125
Pold_max = 1.6184565
den_err = 0.00039987461
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.6185989
Pold_max = 1.6184904
den_err = 0.00035515725
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.6185853
Pold_max = 1.6185149
den_err = 0.00031589515
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.6185718
Pold_max = 1.6185317
den_err = 0.00028135908
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.6185583
Pold_max = 1.6185424
den_err = 0.00025092513
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.6185450
Pold_max = 1.6185483
den_err = 0.00022405884
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.6185319
Pold_max = 1.6185503
den_err = 0.00020030158
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.6185190
Pold_max = 1.6185492
den_err = 0.00017925918
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.6185064
Pold_max = 1.6185458
den_err = 0.00016059216
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.6184941
Pold_max = 1.6185404
den_err = 0.00014400765
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.6184821
Pold_max = 1.6185336
den_err = 0.00012925239
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.6184704
Pold_max = 1.6185257
den_err = 0.00011917584
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.6184591
Pold_max = 1.6185170
den_err = 0.00011109951
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.6184482
Pold_max = 1.6185077
den_err = 0.00010363797
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.6184377
Pold_max = 1.6184980
den_err = 9.6731884e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.6184275
Pold_max = 1.6184880
den_err = 9.0329735e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.6184178
Pold_max = 1.6184779
den_err = 8.4386491e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.6184085
Pold_max = 1.6184679
den_err = 7.8862572e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.6183995
Pold_max = 1.6184579
den_err = 7.3722983e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.6183909
Pold_max = 1.6184480
den_err = 6.8936615e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.6183827
Pold_max = 1.6184383
den_err = 6.4475668e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.6183749
Pold_max = 1.6184288
den_err = 6.0315175e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.6183675
Pold_max = 1.6184196
den_err = 5.6432612e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.6183604
Pold_max = 1.6184107
den_err = 5.2807572e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.6183537
Pold_max = 1.6184020
den_err = 4.9421492e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.6183473
Pold_max = 1.6183937
den_err = 4.6257432e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.6183412
Pold_max = 1.6183857
den_err = 4.3299876e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.6183355
Pold_max = 1.6183780
den_err = 4.0534582e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.6183300
Pold_max = 1.6183707
den_err = 3.7948433e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.6183249
Pold_max = 1.6183636
den_err = 3.5529331e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.6183200
Pold_max = 1.6183569
den_err = 3.3266089e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.6183154
Pold_max = 1.6183505
den_err = 3.1148347e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.6183110
Pold_max = 1.6183444
den_err = 2.9166497e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.6183069
Pold_max = 1.6183386
den_err = 2.7311615e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.6183030
Pold_max = 1.6183331
den_err = 2.5575402e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.6182994
Pold_max = 1.6183278
den_err = 2.3950135e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.6182959
Pold_max = 1.6183229
den_err = 2.2428620e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.6182927
Pold_max = 1.6183182
den_err = 2.1004149e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.6182896
Pold_max = 1.6183137
den_err = 1.9670463e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.6182868
Pold_max = 1.6183095
den_err = 1.8421724e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.6182841
Pold_max = 1.6183055
den_err = 1.7252476e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.6182815
Pold_max = 1.6183018
den_err = 1.6157624e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.6182791
Pold_max = 1.6182982
den_err = 1.5132406e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.6182769
Pold_max = 1.6182949
den_err = 1.4172370e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.6182748
Pold_max = 1.6182917
den_err = 1.3273353e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.6182728
Pold_max = 1.6182888
den_err = 1.2431462e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.6182709
Pold_max = 1.6182860
den_err = 1.1643053e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.6182692
Pold_max = 1.6182833
den_err = 1.0904721e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.6182676
Pold_max = 1.6182809
den_err = 1.0213275e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.6182660
Pold_max = 1.6182785
den_err = 9.5657304e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7720000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1980000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.10928
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7930000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.33473
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7930000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.556
actual force: n=  0 MOL[i].f[n]=  0.0972193932627
all forces: n= 

s=  0 force(s,n)=  (0.0972193932627-0j)
s=  1 force(s,n)=  (0.0926308037777-0j)
actual force: n=  1 MOL[i].f[n]=  0.0269586993897
all forces: n= 

s=  0 force(s,n)=  (0.0269586993897-0j)
s=  1 force(s,n)=  (0.0257653270512-0j)
actual force: n=  2 MOL[i].f[n]=  0.00115634692833
all forces: n= 

s=  0 force(s,n)=  (0.00115634692833-0j)
s=  1 force(s,n)=  (0.00193068734344-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0443604757272
all forces: n= 

s=  0 force(s,n)=  (-0.0443604757272-0j)
s=  1 force(s,n)=  (-0.0437092431575-0j)
actual force: n=  4 MOL[i].f[n]=  0.0185367459822
all forces: n= 

s=  0 force(s,n)=  (0.0185367459822-0j)
s=  1 force(s,n)=  (0.0181935047293-0j)
actual force: n=  5 MOL[i].f[n]=  0.0559212562744
all forces: n= 

s=  0 force(s,n)=  (0.0559212562744-0j)
s=  1 force(s,n)=  (0.0594831721101-0j)
actual force: n=  6 MOL[i].f[n]=  0.178013011457
all forces: n= 

s=  0 force(s,n)=  (0.178013011457-0j)
s=  1 force(s,n)=  (0.142847039669-0j)
actual force: n=  7 MOL[i].f[n]=  0.0310109927051
all forces: n= 

s=  0 force(s,n)=  (0.0310109927051-0j)
s=  1 force(s,n)=  (0.0281640235607-0j)
actual force: n=  8 MOL[i].f[n]=  0.00342204420232
all forces: n= 

s=  0 force(s,n)=  (0.00342204420232-0j)
s=  1 force(s,n)=  (0.0072793573623-0j)
actual force: n=  9 MOL[i].f[n]=  0.00782277670977
all forces: n= 

s=  0 force(s,n)=  (0.00782277670977-0j)
s=  1 force(s,n)=  (0.0146788839964-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0610710002802
all forces: n= 

s=  0 force(s,n)=  (-0.0610710002802-0j)
s=  1 force(s,n)=  (-0.0612089423528-0j)
actual force: n=  11 MOL[i].f[n]=  -0.211414064248
all forces: n= 

s=  0 force(s,n)=  (-0.211414064248-0j)
s=  1 force(s,n)=  (-0.214286204039-0j)
actual force: n=  12 MOL[i].f[n]=  -0.134762632539
all forces: n= 

s=  0 force(s,n)=  (-0.134762632539-0j)
s=  1 force(s,n)=  (-0.137016008258-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0116996148844
all forces: n= 

s=  0 force(s,n)=  (-0.0116996148844-0j)
s=  1 force(s,n)=  (-0.0131121935706-0j)
actual force: n=  14 MOL[i].f[n]=  0.0882070398078
all forces: n= 

s=  0 force(s,n)=  (0.0882070398078-0j)
s=  1 force(s,n)=  (0.0892773525165-0j)
actual force: n=  15 MOL[i].f[n]=  0.104617601013
all forces: n= 

s=  0 force(s,n)=  (0.104617601013-0j)
s=  1 force(s,n)=  (0.106893232923-0j)
actual force: n=  16 MOL[i].f[n]=  0.0325136775709
all forces: n= 

s=  0 force(s,n)=  (0.0325136775709-0j)
s=  1 force(s,n)=  (0.0328727428502-0j)
actual force: n=  17 MOL[i].f[n]=  -0.00611608819588
all forces: n= 

s=  0 force(s,n)=  (-0.00611608819588-0j)
s=  1 force(s,n)=  (-0.00730475743057-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0742202306839
all forces: n= 

s=  0 force(s,n)=  (-0.0742202306839-0j)
s=  1 force(s,n)=  (-0.0750546028433-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0315169203049
all forces: n= 

s=  0 force(s,n)=  (-0.0315169203049-0j)
s=  1 force(s,n)=  (-0.0312128691172-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0200930784981
all forces: n= 

s=  0 force(s,n)=  (-0.0200930784981-0j)
s=  1 force(s,n)=  (-0.0193046246404-0j)
actual force: n=  21 MOL[i].f[n]=  0.00481066963509
all forces: n= 

s=  0 force(s,n)=  (0.00481066963509-0j)
s=  1 force(s,n)=  (0.00300343363273-0j)
actual force: n=  22 MOL[i].f[n]=  -0.00450569256322
all forces: n= 

s=  0 force(s,n)=  (-0.00450569256322-0j)
s=  1 force(s,n)=  (-0.00515935762281-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0248882244973
all forces: n= 

s=  0 force(s,n)=  (-0.0248882244973-0j)
s=  1 force(s,n)=  (-0.0248301588351-0j)
actual force: n=  24 MOL[i].f[n]=  -0.016717119103
all forces: n= 

s=  0 force(s,n)=  (-0.016717119103-0j)
s=  1 force(s,n)=  (-0.0160463062571-0j)
actual force: n=  25 MOL[i].f[n]=  -0.012257612632
all forces: n= 

s=  0 force(s,n)=  (-0.012257612632-0j)
s=  1 force(s,n)=  (-0.0112544956055-0j)
actual force: n=  26 MOL[i].f[n]=  0.000654099118469
all forces: n= 

s=  0 force(s,n)=  (0.000654099118469-0j)
s=  1 force(s,n)=  (0.00215044890532-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00623185435291
all forces: n= 

s=  0 force(s,n)=  (-0.00623185435291-0j)
s=  1 force(s,n)=  (-0.00623443775091-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00452958402723
all forces: n= 

s=  0 force(s,n)=  (-0.00452958402723-0j)
s=  1 force(s,n)=  (-0.00433435527434-0j)
actual force: n=  29 MOL[i].f[n]=  0.00608790374069
all forces: n= 

s=  0 force(s,n)=  (0.00608790374069-0j)
s=  1 force(s,n)=  (0.00591185303785-0j)
actual force: n=  30 MOL[i].f[n]=  0.00351216130746
all forces: n= 

s=  0 force(s,n)=  (0.00351216130746-0j)
s=  1 force(s,n)=  (0.00339103407345-0j)
actual force: n=  31 MOL[i].f[n]=  0.00310698870137
all forces: n= 

s=  0 force(s,n)=  (0.00310698870137-0j)
s=  1 force(s,n)=  (0.00305737940641-0j)
actual force: n=  32 MOL[i].f[n]=  -0.00306244821491
all forces: n= 

s=  0 force(s,n)=  (-0.00306244821491-0j)
s=  1 force(s,n)=  (-0.00293071158381-0j)
actual force: n=  33 MOL[i].f[n]=  -0.11771442222
all forces: n= 

s=  0 force(s,n)=  (-0.11771442222-0j)
s=  1 force(s,n)=  (-0.0242793977206-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0172924732048
all forces: n= 

s=  0 force(s,n)=  (-0.0172924732048-0j)
s=  1 force(s,n)=  (-0.0690683350624-0j)
actual force: n=  35 MOL[i].f[n]=  -0.127193767224
all forces: n= 

s=  0 force(s,n)=  (-0.127193767224-0j)
s=  1 force(s,n)=  (-0.00959455499617-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0738726248429
all forces: n= 

s=  0 force(s,n)=  (-0.0738726248429-0j)
s=  1 force(s,n)=  (-0.0860639630555-0j)
actual force: n=  37 MOL[i].f[n]=  0.169576970704
all forces: n= 

s=  0 force(s,n)=  (0.169576970704-0j)
s=  1 force(s,n)=  (0.168890196941-0j)
actual force: n=  38 MOL[i].f[n]=  0.0289323372245
all forces: n= 

s=  0 force(s,n)=  (0.0289323372245-0j)
s=  1 force(s,n)=  (0.0272195719231-0j)
actual force: n=  39 MOL[i].f[n]=  0.205787760963
all forces: n= 

s=  0 force(s,n)=  (0.205787760963-0j)
s=  1 force(s,n)=  (0.0886251681373-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0530114218165
all forces: n= 

s=  0 force(s,n)=  (-0.0530114218165-0j)
s=  1 force(s,n)=  (0.00458308223556-0j)
actual force: n=  41 MOL[i].f[n]=  0.0218842184963
all forces: n= 

s=  0 force(s,n)=  (0.0218842184963-0j)
s=  1 force(s,n)=  (-0.0600719146378-0j)
actual force: n=  42 MOL[i].f[n]=  0.0474563292024
all forces: n= 

s=  0 force(s,n)=  (0.0474563292024-0j)
s=  1 force(s,n)=  (0.0623815666924-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0934945029274
all forces: n= 

s=  0 force(s,n)=  (-0.0934945029274-0j)
s=  1 force(s,n)=  (-0.101452279975-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00991301056222
all forces: n= 

s=  0 force(s,n)=  (-0.00991301056222-0j)
s=  1 force(s,n)=  (-0.0170651966617-0j)
actual force: n=  45 MOL[i].f[n]=  -0.272686071317
all forces: n= 

s=  0 force(s,n)=  (-0.272686071317-0j)
s=  1 force(s,n)=  (-0.170902199366-0j)
actual force: n=  46 MOL[i].f[n]=  0.00615975852321
all forces: n= 

s=  0 force(s,n)=  (0.00615975852321-0j)
s=  1 force(s,n)=  (-0.00100408188868-0j)
actual force: n=  47 MOL[i].f[n]=  0.197507902553
all forces: n= 

s=  0 force(s,n)=  (0.197507902553-0j)
s=  1 force(s,n)=  (0.133071522149-0j)
actual force: n=  48 MOL[i].f[n]=  0.154253990508
all forces: n= 

s=  0 force(s,n)=  (0.154253990508-0j)
s=  1 force(s,n)=  (0.0883191426964-0j)
actual force: n=  49 MOL[i].f[n]=  0.018137957022
all forces: n= 

s=  0 force(s,n)=  (0.018137957022-0j)
s=  1 force(s,n)=  (0.00481207578677-0j)
actual force: n=  50 MOL[i].f[n]=  -0.16203616181
all forces: n= 

s=  0 force(s,n)=  (-0.16203616181-0j)
s=  1 force(s,n)=  (-0.1651039926-0j)
actual force: n=  51 MOL[i].f[n]=  0.0270577996735
all forces: n= 

s=  0 force(s,n)=  (0.0270577996735-0j)
s=  1 force(s,n)=  (0.0128472850277-0j)
actual force: n=  52 MOL[i].f[n]=  -0.00237338094298
all forces: n= 

s=  0 force(s,n)=  (-0.00237338094298-0j)
s=  1 force(s,n)=  (0.0183821173273-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0194855276878
all forces: n= 

s=  0 force(s,n)=  (-0.0194855276878-0j)
s=  1 force(s,n)=  (0.0446498482037-0j)
actual force: n=  54 MOL[i].f[n]=  -0.169455445695
all forces: n= 

s=  0 force(s,n)=  (-0.169455445695-0j)
s=  1 force(s,n)=  (-0.15359585983-0j)
actual force: n=  55 MOL[i].f[n]=  0.0157646070573
all forces: n= 

s=  0 force(s,n)=  (0.0157646070573-0j)
s=  1 force(s,n)=  (0.00519712337994-0j)
actual force: n=  56 MOL[i].f[n]=  0.0635877204385
all forces: n= 

s=  0 force(s,n)=  (0.0635877204385-0j)
s=  1 force(s,n)=  (0.0279689937725-0j)
actual force: n=  57 MOL[i].f[n]=  0.027901395706
all forces: n= 

s=  0 force(s,n)=  (0.027901395706-0j)
s=  1 force(s,n)=  (0.0292502170502-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0129463290209
all forces: n= 

s=  0 force(s,n)=  (-0.0129463290209-0j)
s=  1 force(s,n)=  (-0.0094099186857-0j)
actual force: n=  59 MOL[i].f[n]=  0.0614017983436
all forces: n= 

s=  0 force(s,n)=  (0.0614017983436-0j)
s=  1 force(s,n)=  (0.0586516275577-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0361278892477
all forces: n= 

s=  0 force(s,n)=  (-0.0361278892477-0j)
s=  1 force(s,n)=  (0.0413072918154-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0251921842597
all forces: n= 

s=  0 force(s,n)=  (-0.0251921842597-0j)
s=  1 force(s,n)=  (-0.00886385766279-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0265286938829
all forces: n= 

s=  0 force(s,n)=  (-0.0265286938829-0j)
s=  1 force(s,n)=  (-0.0361667486135-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0258474494465
all forces: n= 

s=  0 force(s,n)=  (-0.0258474494465-0j)
s=  1 force(s,n)=  (-0.0262489864333-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0095318720211
all forces: n= 

s=  0 force(s,n)=  (-0.0095318720211-0j)
s=  1 force(s,n)=  (-0.00707240024257-0j)
actual force: n=  65 MOL[i].f[n]=  0.00520166575019
all forces: n= 

s=  0 force(s,n)=  (0.00520166575019-0j)
s=  1 force(s,n)=  (0.00295925494651-0j)
actual force: n=  66 MOL[i].f[n]=  0.0970049217444
all forces: n= 

s=  0 force(s,n)=  (0.0970049217444-0j)
s=  1 force(s,n)=  (0.0365827999137-0j)
actual force: n=  67 MOL[i].f[n]=  0.00669046725933
all forces: n= 

s=  0 force(s,n)=  (0.00669046725933-0j)
s=  1 force(s,n)=  (0.00610706608789-0j)
actual force: n=  68 MOL[i].f[n]=  0.0175574057965
all forces: n= 

s=  0 force(s,n)=  (0.0175574057965-0j)
s=  1 force(s,n)=  (0.0359632969604-0j)
actual force: n=  69 MOL[i].f[n]=  0.0462650433521
all forces: n= 

s=  0 force(s,n)=  (0.0462650433521-0j)
s=  1 force(s,n)=  (0.0455698178543-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00631736466341
all forces: n= 

s=  0 force(s,n)=  (-0.00631736466341-0j)
s=  1 force(s,n)=  (-0.00586199396417-0j)
actual force: n=  71 MOL[i].f[n]=  0.00390310273157
all forces: n= 

s=  0 force(s,n)=  (0.00390310273157-0j)
s=  1 force(s,n)=  (0.00189962022646-0j)
actual force: n=  72 MOL[i].f[n]=  0.00546090932819
all forces: n= 

s=  0 force(s,n)=  (0.00546090932819-0j)
s=  1 force(s,n)=  (0.00611053710757-0j)
actual force: n=  73 MOL[i].f[n]=  0.0115948229793
all forces: n= 

s=  0 force(s,n)=  (0.0115948229793-0j)
s=  1 force(s,n)=  (0.0106631590063-0j)
actual force: n=  74 MOL[i].f[n]=  0.0185716019097
all forces: n= 

s=  0 force(s,n)=  (0.0185716019097-0j)
s=  1 force(s,n)=  (0.0194501090815-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0351875486881
all forces: n= 

s=  0 force(s,n)=  (-0.0351875486881-0j)
s=  1 force(s,n)=  (-0.0352872496934-0j)
actual force: n=  76 MOL[i].f[n]=  0.00568826565465
all forces: n= 

s=  0 force(s,n)=  (0.00568826565465-0j)
s=  1 force(s,n)=  (0.00232728266179-0j)
actual force: n=  77 MOL[i].f[n]=  0.0367346215065
all forces: n= 

s=  0 force(s,n)=  (0.0367346215065-0j)
s=  1 force(s,n)=  (0.0387921479414-0j)
half  5.01233878272 -10.9431830328 -0.0443604757272 -113.547886133
end  5.01233878272 -11.38678779 -0.0443604757272 0.19816025785
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.01233878272 -11.38678779 -0.0443604757272
n= 0 D(0,1,n)=  -0.230160444008
n= 1 D(0,1,n)=  0.636996591911
n= 2 D(0,1,n)=  0.991087546028
n= 3 D(0,1,n)=  0.882951455989
n= 4 D(0,1,n)=  -0.411555990887
n= 5 D(0,1,n)=  -0.751538696461
n= 6 D(0,1,n)=  6.26868341473
n= 7 D(0,1,n)=  -3.63813778886
n= 8 D(0,1,n)=  1.23895603839
n= 9 D(0,1,n)=  -1.54854385343
n= 10 D(0,1,n)=  7.03152823348
n= 11 D(0,1,n)=  -0.157628981005
n= 12 D(0,1,n)=  -1.41637325409
n= 13 D(0,1,n)=  -0.778261654045
n= 14 D(0,1,n)=  0.454338756643
n= 15 D(0,1,n)=  0.506448742497
n= 16 D(0,1,n)=  -1.22947756331
n= 17 D(0,1,n)=  0.204887120171
n= 18 D(0,1,n)=  -0.870758855476
n= 19 D(0,1,n)=  -0.626881004844
n= 20 D(0,1,n)=  0.092901688493
n= 21 D(0,1,n)=  -0.376443441921
n= 22 D(0,1,n)=  -1.00515186478
n= 23 D(0,1,n)=  -1.18016839313
n= 24 D(0,1,n)=  -0.500601498787
n= 25 D(0,1,n)=  -0.313828707132
n= 26 D(0,1,n)=  0.181990499476
n= 27 D(0,1,n)=  -0.287091122138
n= 28 D(0,1,n)=  -0.389345736925
n= 29 D(0,1,n)=  -0.0543479936471
n= 30 D(0,1,n)=  -0.259551037289
n= 31 D(0,1,n)=  0.182889240462
n= 32 D(0,1,n)=  -0.159517224176
n= 33 D(0,1,n)=  0.270550582215
n= 34 D(0,1,n)=  -0.186628404293
n= 35 D(0,1,n)=  1.7846229351
n= 36 D(0,1,n)=  0.230458262797
n= 37 D(0,1,n)=  -0.823813765809
n= 38 D(0,1,n)=  -0.395910032739
n= 39 D(0,1,n)=  -1.50621468061
n= 40 D(0,1,n)=  2.02675452422
n= 41 D(0,1,n)=  -2.90897987022
n= 42 D(0,1,n)=  -0.0344705555407
n= 43 D(0,1,n)=  -0.235257284256
n= 44 D(0,1,n)=  -0.143683046801
n= 45 D(0,1,n)=  -1.76103638981
n= 46 D(0,1,n)=  -0.229553999727
n= 47 D(0,1,n)=  0.83270714136
n= 48 D(0,1,n)=  -0.524580819747
n= 49 D(0,1,n)=  -1.11164768034
n= 50 D(0,1,n)=  0.712695476511
n= 51 D(0,1,n)=  -1.22636622149
n= 52 D(0,1,n)=  0.393749340658
n= 53 D(0,1,n)=  1.01253908534
n= 54 D(0,1,n)=  9.43836142
n= 55 D(0,1,n)=  3.85693053956
n= 56 D(0,1,n)=  1.270003376
n= 57 D(0,1,n)=  -0.108305078479
n= 58 D(0,1,n)=  0.284424311056
n= 59 D(0,1,n)=  0.801675474544
n= 60 D(0,1,n)=  2.82782402087
n= 61 D(0,1,n)=  0.451449231009
n= 62 D(0,1,n)=  1.50844921822
n= 63 D(0,1,n)=  -0.507129472252
n= 64 D(0,1,n)=  -0.243125423279
n= 65 D(0,1,n)=  -0.151222295795
n= 66 D(0,1,n)=  -4.22972699255
n= 67 D(0,1,n)=  -2.94466804465
n= 68 D(0,1,n)=  -4.66407345372
n= 69 D(0,1,n)=  -5.00459949026
n= 70 D(0,1,n)=  -0.644738497213
n= 71 D(0,1,n)=  -0.689054635986
n= 72 D(0,1,n)=  0.333272938203
n= 73 D(0,1,n)=  -0.0661279816456
n= 74 D(0,1,n)=  -0.00124053215836
n= 75 D(0,1,n)=  -0.36659762942
n= 76 D(0,1,n)=  0.0134793796342
n= 77 D(0,1,n)=  0.170510799568
v=  [-0.00027677419795301973, -0.0002169589432416385, -0.00017622443590928046, -0.00054034008922004319, -0.0002425262275768257, -0.00037302372298940743, 7.7911078548919993e-05, 0.00083374866365522619, -0.00043715040387440465, 0.0011005830631561412, -0.0001852651777616618, 0.00017704414265932235, 4.122053607113168e-05, -0.00019777628857423855, 0.00011147703917367696, -0.00058151925104223026, -0.00012153161568263947, 1.1432955378647093e-05, 0.0045302238971098819, 0.0014033141192536938, 0.00080879205744605141, 0.00011711120810353473, 0.00057578602876380959, 0.0028162176470411895, -0.0010360196182270583, -0.00071567902375491469, 6.3988577716654895e-05, -0.00040374693394751873, -0.00064658031815421565, -0.0027925482897791635, -0.00075199650454029344, -0.00015789802522924443, 0.0009679402412169643, -1.4771833609491676e-05, 0.00090169021829895294, -0.00078083339767200219, -0.00087372412474680022, -0.0026808389160466691, -5.1676767718030618e-05, -0.00046274628032726573, -0.00044926508373079759, 0.00080062758502885917, 0.0029640666958402882, -0.002317143488035502, -0.00026627320386161306, -0.00050588153836407263, -0.0005761426696146211, 0.00080827306078845519, 0.00081713060292444562, 0.00044758125953713599, -0.00024256289884677803, 0.00019571226056306281, -0.00022673284230130682, -0.00052517585903312188, 3.1579874906747491e-05, -0.00018852701269791284, 0.00019876415431948317, 8.7330938624477695e-05, 0.0042960091710070019, 0.0043813104848143252, -0.0005016611871412988, -9.0974953886554949e-05, -0.00016884734862851778, 0.0006039535836602671, 9.9177124854197784e-05, -0.00019362987508845161, 0.00037579115213678602, 0.00017811131671536458, 0.00014871340489614341, -0.0008487216188087591, 0.00056815317704201327, -0.00078507183747881777, 7.0895005566500648e-05, 0.00022244106727581874, 7.9506202277797818e-05, -0.00060908155532270452, 6.0923456562057413e-05, 0.00026451914586101002]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999765
Pold_max = 1.9999185
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9999185
den_err = 1.9995521
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999910
Pold_max = 1.9999765
den_err = 1.9998918
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999733
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999933
Pold_max = 1.9999910
den_err = 1.9999733
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999969
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999936
Pold_max = 1.9999933
den_err = 1.9999969
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999850
Pold_max = 1.9999997
den_err = 0.39999916
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998836
Pold_max = 1.6006131
den_err = 0.31999559
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9350045
Pold_max = 1.5206316
den_err = 0.25597618
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6938151
Pold_max = 1.4484078
den_err = 0.19094072
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6695765
Pold_max = 1.3894484
den_err = 0.12331813
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.6521502
Pold_max = 1.3336855
den_err = 0.099566824
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.6399333
Pold_max = 1.3448433
den_err = 0.080208191
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.6314016
Pold_max = 1.4055836
den_err = 0.064532806
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.6254202
Pold_max = 1.4524535
den_err = 0.052073717
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.6211987
Pold_max = 1.4882432
den_err = 0.041987200
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.6181979
Pold_max = 1.5156786
den_err = 0.033826410
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.6160501
Pold_max = 1.5367826
den_err = 0.027237492
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.6145034
Pold_max = 1.5530656
den_err = 0.021924711
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.6133837
Pold_max = 1.5656625
den_err = 0.017644623
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.6125691
Pold_max = 1.5754307
den_err = 0.014198506
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.6119740
Pold_max = 1.5830213
den_err = 0.011424952
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.6115375
Pold_max = 1.5889309
den_err = 0.0091932831
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.6112160
Pold_max = 1.5935395
den_err = 0.0073979216
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.6109780
Pold_max = 1.5971391
den_err = 0.0059536978
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.6108009
Pold_max = 1.5999545
den_err = 0.0047919751
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.6106681
Pold_max = 1.6021592
den_err = 0.0038574827
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.6105676
Pold_max = 1.6038875
den_err = 0.0031057374
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.6104906
Pold_max = 1.6052437
den_err = 0.0025023603
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.6104305
Pold_max = 1.6063084
den_err = 0.0021602135
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.6103828
Pold_max = 1.6071449
den_err = 0.0018813284
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.6103440
Pold_max = 1.6078020
den_err = 0.0016399937
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.6103115
Pold_max = 1.6083182
den_err = 0.0014313074
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.6102837
Pold_max = 1.6087233
den_err = 0.0012508774
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.6102591
Pold_max = 1.6090410
den_err = 0.0010948241
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.6102368
Pold_max = 1.6092895
den_err = 0.00095975574
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.6102162
Pold_max = 1.6094834
den_err = 0.00084272926
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.6101968
Pold_max = 1.6096341
den_err = 0.00074120511
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.6101783
Pold_max = 1.6097505
den_err = 0.00065300059
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.6101604
Pold_max = 1.6098398
den_err = 0.00057624499
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.6101431
Pold_max = 1.6099075
den_err = 0.00050933805
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.6101262
Pold_max = 1.6099581
den_err = 0.00045091234
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.6101096
Pold_max = 1.6099951
den_err = 0.00039980002
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.6100935
Pold_max = 1.6100213
den_err = 0.00035500370
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.6100777
Pold_max = 1.6100390
den_err = 0.00031567115
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.6100622
Pold_max = 1.6100499
den_err = 0.00028107366
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.6100472
Pold_max = 1.6100554
den_err = 0.00025058740
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.6100325
Pold_max = 1.6100568
den_err = 0.00022367764
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.6100183
Pold_max = 1.6100549
den_err = 0.00019988533
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.6100044
Pold_max = 1.6100504
den_err = 0.00017881566
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.6099911
Pold_max = 1.6100440
den_err = 0.00016012851
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.6099781
Pold_max = 1.6100361
den_err = 0.00014353028
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.6099656
Pold_max = 1.6100271
den_err = 0.00013356728
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.6099536
Pold_max = 1.6100173
den_err = 0.00012468429
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.6099420
Pold_max = 1.6100069
den_err = 0.00011648006
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.6099309
Pold_max = 1.6099963
den_err = 0.00010888650
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.6099203
Pold_max = 1.6099854
den_err = 0.00010184496
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.6099101
Pold_max = 1.6099745
den_err = 9.5304569e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.6099004
Pold_max = 1.6099637
den_err = 8.9220977e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.6098911
Pold_max = 1.6099530
den_err = 8.3555240e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.6098822
Pold_max = 1.6099424
den_err = 7.8272974e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.6098738
Pold_max = 1.6099322
den_err = 7.3343638e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.6098658
Pold_max = 1.6099222
den_err = 6.8739957e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.6098582
Pold_max = 1.6099125
den_err = 6.4437443e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.6098510
Pold_max = 1.6099032
den_err = 6.0414003e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.6098441
Pold_max = 1.6098942
den_err = 5.6649616e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.6098377
Pold_max = 1.6098855
den_err = 5.3126059e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.6098315
Pold_max = 1.6098773
den_err = 4.9826690e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.6098257
Pold_max = 1.6098693
den_err = 4.6736254e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.6098203
Pold_max = 1.6098618
den_err = 4.3840725e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.6098151
Pold_max = 1.6098546
den_err = 4.1127176e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.6098102
Pold_max = 1.6098477
den_err = 3.8583661e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.6098056
Pold_max = 1.6098412
den_err = 3.6199118e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.6098013
Pold_max = 1.6098350
den_err = 3.3963288e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.6097972
Pold_max = 1.6098291
den_err = 3.1866635e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.6097934
Pold_max = 1.6098236
den_err = 2.9900288e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.6097898
Pold_max = 1.6098183
den_err = 2.8055982e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.6097864
Pold_max = 1.6098133
den_err = 2.6326011e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.6097832
Pold_max = 1.6098086
den_err = 2.4703181e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.6097802
Pold_max = 1.6098042
den_err = 2.3180771e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.6097774
Pold_max = 1.6098000
den_err = 2.1752499e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.6097748
Pold_max = 1.6097960
den_err = 2.0412491e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.6097723
Pold_max = 1.6097923
den_err = 1.9155249e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.6097700
Pold_max = 1.6097888
den_err = 1.7975625e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.6097679
Pold_max = 1.6097855
den_err = 1.6868800e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.6097658
Pold_max = 1.6097824
den_err = 1.5830258e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.6097639
Pold_max = 1.6097795
den_err = 1.4855769e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.6097622
Pold_max = 1.6097768
den_err = 1.3941367e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.6097605
Pold_max = 1.6097742
den_err = 1.3083335e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.6097589
Pold_max = 1.6097718
den_err = 1.2278189e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.6097575
Pold_max = 1.6097695
den_err = 1.1522659e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.6097561
Pold_max = 1.6097674
den_err = 1.0813683e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.6097549
Pold_max = 1.6097654
den_err = 1.0148385e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.6097537
Pold_max = 1.6097636
den_err = 9.5240696e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1830000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.88270
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.8240000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.11299
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.8540000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.601
actual force: n=  0 MOL[i].f[n]=  0.137557430101
all forces: n= 

s=  0 force(s,n)=  (0.137557430101-0j)
s=  1 force(s,n)=  (0.132818178571-0j)
actual force: n=  1 MOL[i].f[n]=  0.0435305549118
all forces: n= 

s=  0 force(s,n)=  (0.0435305549118-0j)
s=  1 force(s,n)=  (0.0424806125599-0j)
actual force: n=  2 MOL[i].f[n]=  0.0126664943954
all forces: n= 

s=  0 force(s,n)=  (0.0126664943954-0j)
s=  1 force(s,n)=  (0.0140675535812-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0174649746815
all forces: n= 

s=  0 force(s,n)=  (-0.0174649746815-0j)
s=  1 force(s,n)=  (-0.0159790122406-0j)
actual force: n=  4 MOL[i].f[n]=  0.0404926664968
all forces: n= 

s=  0 force(s,n)=  (0.0404926664968-0j)
s=  1 force(s,n)=  (0.0397248442897-0j)
actual force: n=  5 MOL[i].f[n]=  0.0914508572937
all forces: n= 

s=  0 force(s,n)=  (0.0914508572937-0j)
s=  1 force(s,n)=  (0.0945388127396-0j)
actual force: n=  6 MOL[i].f[n]=  0.166634870365
all forces: n= 

s=  0 force(s,n)=  (0.166634870365-0j)
s=  1 force(s,n)=  (0.130114849283-0j)
actual force: n=  7 MOL[i].f[n]=  0.0264480554701
all forces: n= 

s=  0 force(s,n)=  (0.0264480554701-0j)
s=  1 force(s,n)=  (0.0257005907002-0j)
actual force: n=  8 MOL[i].f[n]=  0.0051933433845
all forces: n= 

s=  0 force(s,n)=  (0.0051933433845-0j)
s=  1 force(s,n)=  (0.010821554932-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0282239743437
all forces: n= 

s=  0 force(s,n)=  (-0.0282239743437-0j)
s=  1 force(s,n)=  (-0.0207449624893-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0742812862324
all forces: n= 

s=  0 force(s,n)=  (-0.0742812862324-0j)
s=  1 force(s,n)=  (-0.0752584121169-0j)
actual force: n=  11 MOL[i].f[n]=  -0.218442332988
all forces: n= 

s=  0 force(s,n)=  (-0.218442332988-0j)
s=  1 force(s,n)=  (-0.222183741601-0j)
actual force: n=  12 MOL[i].f[n]=  -0.154225838569
all forces: n= 

s=  0 force(s,n)=  (-0.154225838569-0j)
s=  1 force(s,n)=  (-0.157148841065-0j)
actual force: n=  13 MOL[i].f[n]=  -0.034300795934
all forces: n= 

s=  0 force(s,n)=  (-0.034300795934-0j)
s=  1 force(s,n)=  (-0.0360262001085-0j)
actual force: n=  14 MOL[i].f[n]=  0.0460253801066
all forces: n= 

s=  0 force(s,n)=  (0.0460253801066-0j)
s=  1 force(s,n)=  (0.0475165898722-0j)
actual force: n=  15 MOL[i].f[n]=  0.115875566061
all forces: n= 

s=  0 force(s,n)=  (0.115875566061-0j)
s=  1 force(s,n)=  (0.118639866501-0j)
actual force: n=  16 MOL[i].f[n]=  0.039740012668
all forces: n= 

s=  0 force(s,n)=  (0.039740012668-0j)
s=  1 force(s,n)=  (0.0401844836334-0j)
actual force: n=  17 MOL[i].f[n]=  0.00326258082928
all forces: n= 

s=  0 force(s,n)=  (0.00326258082928-0j)
s=  1 force(s,n)=  (0.00164702377922-0j)
actual force: n=  18 MOL[i].f[n]=  -0.119612480296
all forces: n= 

s=  0 force(s,n)=  (-0.119612480296-0j)
s=  1 force(s,n)=  (-0.120367969989-0j)
actual force: n=  19 MOL[i].f[n]=  -0.048545937669
all forces: n= 

s=  0 force(s,n)=  (-0.048545937669-0j)
s=  1 force(s,n)=  (-0.0481248663489-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0281508655052
all forces: n= 

s=  0 force(s,n)=  (-0.0281508655052-0j)
s=  1 force(s,n)=  (-0.0273886156596-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00294830962149
all forces: n= 

s=  0 force(s,n)=  (-0.00294830962149-0j)
s=  1 force(s,n)=  (-0.00488975446455-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0197972345061
all forces: n= 

s=  0 force(s,n)=  (-0.0197972345061-0j)
s=  1 force(s,n)=  (-0.020451018866-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0615501089501
all forces: n= 

s=  0 force(s,n)=  (-0.0615501089501-0j)
s=  1 force(s,n)=  (-0.061438306207-0j)
actual force: n=  24 MOL[i].f[n]=  0.0107088781548
all forces: n= 

s=  0 force(s,n)=  (0.0107088781548-0j)
s=  1 force(s,n)=  (0.0113053083459-0j)
actual force: n=  25 MOL[i].f[n]=  -0.00151242186742
all forces: n= 

s=  0 force(s,n)=  (-0.00151242186742-0j)
s=  1 force(s,n)=  (-0.000386196314988-0j)
actual force: n=  26 MOL[i].f[n]=  0.00644123354047
all forces: n= 

s=  0 force(s,n)=  (0.00644123354047-0j)
s=  1 force(s,n)=  (0.00797414825135-0j)
actual force: n=  27 MOL[i].f[n]=  0.00344486047662
all forces: n= 

s=  0 force(s,n)=  (0.00344486047662-0j)
s=  1 force(s,n)=  (0.00338978934039-0j)
actual force: n=  28 MOL[i].f[n]=  0.0110067336768
all forces: n= 

s=  0 force(s,n)=  (0.0110067336768-0j)
s=  1 force(s,n)=  (0.0112451413206-0j)
actual force: n=  29 MOL[i].f[n]=  0.0415163561223
all forces: n= 

s=  0 force(s,n)=  (0.0415163561223-0j)
s=  1 force(s,n)=  (0.0412496730149-0j)
actual force: n=  30 MOL[i].f[n]=  0.0119575953335
all forces: n= 

s=  0 force(s,n)=  (0.0119575953335-0j)
s=  1 force(s,n)=  (0.0118869241044-0j)
actual force: n=  31 MOL[i].f[n]=  0.00244308529752
all forces: n= 

s=  0 force(s,n)=  (0.00244308529752-0j)
s=  1 force(s,n)=  (0.00231718109759-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0123118814836
all forces: n= 

s=  0 force(s,n)=  (-0.0123118814836-0j)
s=  1 force(s,n)=  (-0.0121780422277-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0742328773041
all forces: n= 

s=  0 force(s,n)=  (-0.0742328773041-0j)
s=  1 force(s,n)=  (0.0165054513012-0j)
actual force: n=  34 MOL[i].f[n]=  -0.113193389455
all forces: n= 

s=  0 force(s,n)=  (-0.113193389455-0j)
s=  1 force(s,n)=  (-0.165434194511-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0739014588847
all forces: n= 

s=  0 force(s,n)=  (-0.0739014588847-0j)
s=  1 force(s,n)=  (0.0369120993701-0j)
actual force: n=  36 MOL[i].f[n]=  -0.109382460968
all forces: n= 

s=  0 force(s,n)=  (-0.109382460968-0j)
s=  1 force(s,n)=  (-0.121108302217-0j)
actual force: n=  37 MOL[i].f[n]=  0.230225348348
all forces: n= 

s=  0 force(s,n)=  (0.230225348348-0j)
s=  1 force(s,n)=  (0.230299820655-0j)
actual force: n=  38 MOL[i].f[n]=  0.0468467337326
all forces: n= 

s=  0 force(s,n)=  (0.0468467337326-0j)
s=  1 force(s,n)=  (0.0453471872613-0j)
actual force: n=  39 MOL[i].f[n]=  0.226226465685
all forces: n= 

s=  0 force(s,n)=  (0.226226465685-0j)
s=  1 force(s,n)=  (0.109358827652-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0783747273284
all forces: n= 

s=  0 force(s,n)=  (-0.0783747273284-0j)
s=  1 force(s,n)=  (-0.0200159694407-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0582335902563
all forces: n= 

s=  0 force(s,n)=  (-0.0582335902563-0j)
s=  1 force(s,n)=  (-0.130164911786-0j)
actual force: n=  42 MOL[i].f[n]=  0.0142088604319
all forces: n= 

s=  0 force(s,n)=  (0.0142088604319-0j)
s=  1 force(s,n)=  (0.0300542932681-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0301453533334
all forces: n= 

s=  0 force(s,n)=  (-0.0301453533334-0j)
s=  1 force(s,n)=  (-0.0398492982807-0j)
actual force: n=  44 MOL[i].f[n]=  0.00440413148174
all forces: n= 

s=  0 force(s,n)=  (0.00440413148174-0j)
s=  1 force(s,n)=  (-0.00392252795887-0j)
actual force: n=  45 MOL[i].f[n]=  -0.247754609522
all forces: n= 

s=  0 force(s,n)=  (-0.247754609522-0j)
s=  1 force(s,n)=  (-0.146959830907-0j)
actual force: n=  46 MOL[i].f[n]=  0.00507208701929
all forces: n= 

s=  0 force(s,n)=  (0.00507208701929-0j)
s=  1 force(s,n)=  (-0.00417165493577-0j)
actual force: n=  47 MOL[i].f[n]=  0.175845965044
all forces: n= 

s=  0 force(s,n)=  (0.175845965044-0j)
s=  1 force(s,n)=  (0.108017838698-0j)
actual force: n=  48 MOL[i].f[n]=  0.124958323103
all forces: n= 

s=  0 force(s,n)=  (0.124958323103-0j)
s=  1 force(s,n)=  (0.0612941639112-0j)
actual force: n=  49 MOL[i].f[n]=  0.0186255871751
all forces: n= 

s=  0 force(s,n)=  (0.0186255871751-0j)
s=  1 force(s,n)=  (0.00597013166402-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0986285091839
all forces: n= 

s=  0 force(s,n)=  (-0.0986285091839-0j)
s=  1 force(s,n)=  (-0.102510049226-0j)
actual force: n=  51 MOL[i].f[n]=  0.0268036521769
all forces: n= 

s=  0 force(s,n)=  (0.0268036521769-0j)
s=  1 force(s,n)=  (0.0136386778759-0j)
actual force: n=  52 MOL[i].f[n]=  0.00616101819948
all forces: n= 

s=  0 force(s,n)=  (0.00616101819948-0j)
s=  1 force(s,n)=  (0.0274869743455-0j)
actual force: n=  53 MOL[i].f[n]=  0.013016682204
all forces: n= 

s=  0 force(s,n)=  (0.013016682204-0j)
s=  1 force(s,n)=  (0.0777233442914-0j)
actual force: n=  54 MOL[i].f[n]=  -0.163080665477
all forces: n= 

s=  0 force(s,n)=  (-0.163080665477-0j)
s=  1 force(s,n)=  (-0.147392897802-0j)
actual force: n=  55 MOL[i].f[n]=  0.017240319547
all forces: n= 

s=  0 force(s,n)=  (0.017240319547-0j)
s=  1 force(s,n)=  (0.0062081321869-0j)
actual force: n=  56 MOL[i].f[n]=  0.049337574155
all forces: n= 

s=  0 force(s,n)=  (0.049337574155-0j)
s=  1 force(s,n)=  (0.0146912909919-0j)
actual force: n=  57 MOL[i].f[n]=  0.013366137615
all forces: n= 

s=  0 force(s,n)=  (0.013366137615-0j)
s=  1 force(s,n)=  (0.0143394681545-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0190252949317
all forces: n= 

s=  0 force(s,n)=  (-0.0190252949317-0j)
s=  1 force(s,n)=  (-0.0149767985457-0j)
actual force: n=  59 MOL[i].f[n]=  0.00958718448456
all forces: n= 

s=  0 force(s,n)=  (0.00958718448456-0j)
s=  1 force(s,n)=  (0.00714204991535-0j)
actual force: n=  60 MOL[i].f[n]=  -0.00544784925313
all forces: n= 

s=  0 force(s,n)=  (-0.00544784925313-0j)
s=  1 force(s,n)=  (0.0697430411992-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0187967715926
all forces: n= 

s=  0 force(s,n)=  (-0.0187967715926-0j)
s=  1 force(s,n)=  (-0.00296276058362-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0250568813649
all forces: n= 

s=  0 force(s,n)=  (-0.0250568813649-0j)
s=  1 force(s,n)=  (-0.0350922339274-0j)
actual force: n=  63 MOL[i].f[n]=  -0.032861751593
all forces: n= 

s=  0 force(s,n)=  (-0.032861751593-0j)
s=  1 force(s,n)=  (-0.0332612006652-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0118618063959
all forces: n= 

s=  0 force(s,n)=  (-0.0118618063959-0j)
s=  1 force(s,n)=  (-0.00910138413018-0j)
actual force: n=  65 MOL[i].f[n]=  0.00384589454982
all forces: n= 

s=  0 force(s,n)=  (0.00384589454982-0j)
s=  1 force(s,n)=  (0.00160227293473-0j)
actual force: n=  66 MOL[i].f[n]=  0.0677993764408
all forces: n= 

s=  0 force(s,n)=  (0.0677993764408-0j)
s=  1 force(s,n)=  (0.00955235742878-0j)
actual force: n=  67 MOL[i].f[n]=  -0.000503444995018
all forces: n= 

s=  0 force(s,n)=  (-0.000503444995018-0j)
s=  1 force(s,n)=  (-0.000411401424452-0j)
actual force: n=  68 MOL[i].f[n]=  0.019709955538
all forces: n= 

s=  0 force(s,n)=  (0.019709955538-0j)
s=  1 force(s,n)=  (0.0375788857911-0j)
actual force: n=  69 MOL[i].f[n]=  0.0584244561313
all forces: n= 

s=  0 force(s,n)=  (0.0584244561313-0j)
s=  1 force(s,n)=  (0.0574293438578-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00550938356034
all forces: n= 

s=  0 force(s,n)=  (-0.00550938356034-0j)
s=  1 force(s,n)=  (-0.004944195558-0j)
actual force: n=  71 MOL[i].f[n]=  0.0069547657922
all forces: n= 

s=  0 force(s,n)=  (0.0069547657922-0j)
s=  1 force(s,n)=  (0.00485319805171-0j)
actual force: n=  72 MOL[i].f[n]=  0.00350574662588
all forces: n= 

s=  0 force(s,n)=  (0.00350574662588-0j)
s=  1 force(s,n)=  (0.00415163207362-0j)
actual force: n=  73 MOL[i].f[n]=  0.00967181220787
all forces: n= 

s=  0 force(s,n)=  (0.00967181220787-0j)
s=  1 force(s,n)=  (0.00886321400195-0j)
actual force: n=  74 MOL[i].f[n]=  0.0119436693693
all forces: n= 

s=  0 force(s,n)=  (0.0119436693693-0j)
s=  1 force(s,n)=  (0.0127702151079-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0262364270724
all forces: n= 

s=  0 force(s,n)=  (-0.0262364270724-0j)
s=  1 force(s,n)=  (-0.0263694010269-0j)
actual force: n=  76 MOL[i].f[n]=  0.00519056678395
all forces: n= 

s=  0 force(s,n)=  (0.00519056678395-0j)
s=  1 force(s,n)=  (0.00163322471109-0j)
actual force: n=  77 MOL[i].f[n]=  0.0282268265925
all forces: n= 

s=  0 force(s,n)=  (0.0282268265925-0j)
s=  1 force(s,n)=  (0.0304246900092-0j)
half  5.00153198094 -11.8303925473 -0.0174649746815 -113.53599169
end  5.00153198094 -12.0050422941 -0.0174649746815 0.187350804842
Hopping probability matrix = 

     0.50735056     0.49264944
     0.20310320     0.79689680
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.00153198094 -12.0050422941 -0.0174649746815
n= 0 D(0,1,n)=  -1.25563597025
n= 1 D(0,1,n)=  -1.29236339878
n= 2 D(0,1,n)=  1.2480253786
n= 3 D(0,1,n)=  -0.956221498613
n= 4 D(0,1,n)=  -1.77982959014
n= 5 D(0,1,n)=  -3.12747961716
n= 6 D(0,1,n)=  0.269657281788
n= 7 D(0,1,n)=  0.00523313842959
n= 8 D(0,1,n)=  4.68371287095
n= 9 D(0,1,n)=  1.34846080771
n= 10 D(0,1,n)=  2.48580135578
n= 11 D(0,1,n)=  1.02734557097
n= 12 D(0,1,n)=  -2.54203079918
n= 13 D(0,1,n)=  -4.28991889619
n= 14 D(0,1,n)=  -1.07819193544
n= 15 D(0,1,n)=  -0.211330798341
n= 16 D(0,1,n)=  0.981176206541
n= 17 D(0,1,n)=  -0.86760532109
n= 18 D(0,1,n)=  1.4666794876
n= 19 D(0,1,n)=  0.585816612209
n= 20 D(0,1,n)=  -0.39330387309
n= 21 D(0,1,n)=  -0.356945059164
n= 22 D(0,1,n)=  0.827504842119
n= 23 D(0,1,n)=  1.25998682785
n= 24 D(0,1,n)=  0.114718824889
n= 25 D(0,1,n)=  0.0349435117044
n= 26 D(0,1,n)=  -0.213974488549
n= 27 D(0,1,n)=  0.413852695406
n= 28 D(0,1,n)=  0.365367971612
n= 29 D(0,1,n)=  0.259565823308
n= 30 D(0,1,n)=  0.429310207753
n= 31 D(0,1,n)=  0.420743078118
n= 32 D(0,1,n)=  0.0210320164648
n= 33 D(0,1,n)=  0.116323189926
n= 34 D(0,1,n)=  1.82998223493
n= 35 D(0,1,n)=  -3.83285049806
n= 36 D(0,1,n)=  -0.106682018124
n= 37 D(0,1,n)=  0.881371726108
n= 38 D(0,1,n)=  0.529518755996
n= 39 D(0,1,n)=  0.824101101329
n= 40 D(0,1,n)=  -1.64319638205
n= 41 D(0,1,n)=  -0.0536577706712
n= 42 D(0,1,n)=  0.121900632399
n= 43 D(0,1,n)=  0.266278837098
n= 44 D(0,1,n)=  -0.0325202374477
n= 45 D(0,1,n)=  0.341443560771
n= 46 D(0,1,n)=  0.910172089466
n= 47 D(0,1,n)=  -0.0554131304505
n= 48 D(0,1,n)=  -0.897731280207
n= 49 D(0,1,n)=  -0.254398964303
n= 50 D(0,1,n)=  -0.528174210365
n= 51 D(0,1,n)=  1.46792919949
n= 52 D(0,1,n)=  -0.389057322013
n= 53 D(0,1,n)=  0.785154960372
n= 54 D(0,1,n)=  6.83170487851
n= 55 D(0,1,n)=  2.39835910462
n= 56 D(0,1,n)=  3.88271232809
n= 57 D(0,1,n)=  -0.0961594913785
n= 58 D(0,1,n)=  -0.11797511408
n= 59 D(0,1,n)=  0.0913426334595
n= 60 D(0,1,n)=  1.70628627262
n= 61 D(0,1,n)=  -1.20327631238
n= 62 D(0,1,n)=  -0.654566991488
n= 63 D(0,1,n)=  -0.417156768304
n= 64 D(0,1,n)=  -0.118639017635
n= 65 D(0,1,n)=  -0.109381571238
n= 66 D(0,1,n)=  -2.86514278433
n= 67 D(0,1,n)=  -0.302098526515
n= 68 D(0,1,n)=  -1.65060591755
n= 69 D(0,1,n)=  -5.606952121
n= 70 D(0,1,n)=  -0.549047732601
n= 71 D(0,1,n)=  -1.28771500599
n= 72 D(0,1,n)=  -0.299033016532
n= 73 D(0,1,n)=  -0.0304117965309
n= 74 D(0,1,n)=  -0.0368879748262
n= 75 D(0,1,n)=  0.158653465241
n= 76 D(0,1,n)=  -0.0225376555315
n= 77 D(0,1,n)=  0.133931377349
v=  [-0.00015111852971348621, -0.00017719474466449542, -0.00016465387358968877, -0.00055629395709021223, -0.00020553707283811184, -0.00028948538866671049, 0.00023012834498388387, 0.00085790837702949226, -0.00043240639962178107, 0.0010748010871920283, -0.0002531194888839779, -2.2498094377922412e-05, -9.9661354431237594e-05, -0.00022910930658052753, 0.00015352020535557739, -0.00047566948578150157, -8.5229993560207611e-05, 1.4413250765008948e-05, 0.0032282344246046669, 0.0008748884932510047, 0.00050236809199465983, 8.5018669938857121e-05, 0.00036029186922532989, 0.0021462407877161998, -0.0009194527968929741, -0.00073214183218843834, 0.00013410181538975362, -0.00036624940807291332, -0.00052677132047683896, -0.0023406401070003918, -0.00062183731711903912, -0.00013130488603554905, 0.00083392462646831342, -7.2919251390240775e-05, 0.00081302460885856445, -0.00083872121181090915, -0.0020643591847749293, -0.00017482132396878919, 0.00045825291512431072, -0.00028554063653479875, -0.00051065685755023022, 0.00075501258229045923, 0.0031187310473600087, -0.0026452775806317373, -0.00021833395194929643, -0.00073219989133213028, -0.00057150943036820732, 0.00096890445837073018, 0.00093127726574082474, 0.0004645953212358457, -0.00033265785932917947, 0.00022019680365961859, -0.00022110488851992131, -0.00051328540790005416, -0.00011739070401795634, -0.00017277836232143737, 0.00024383293646545697, 0.00023282219856476737, 0.0040889176229417217, 0.0044856675990469609, -0.00050663767687267487, -0.00010814538876230273, -0.00019173625524447637, 0.00024625132285642162, -2.9939393875088482e-05, -0.00015176706776390121, 0.00043772438210960054, 0.00017765143085369509, 0.00016671801309719976, -0.00021276768965545312, 0.00050818318580175641, -0.00070936876851142284, 0.00010905528105685602, 0.00032771935967116359, 0.00020951380469028984, -0.00089466673640089644, 0.00011742310686890075, 0.00057176995258971291]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999723
Pold_max = 1.9998348
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9998348
den_err = 1.9990943
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999876
Pold_max = 1.9999723
den_err = 1.9998971
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999978
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999905
Pold_max = 1.9999876
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999968
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999905
Pold_max = 1.9999905
den_err = 1.9999968
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999783
Pold_max = 1.9999997
den_err = 0.39999935
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998860
Pold_max = 1.6004944
den_err = 0.31999343
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9457846
Pold_max = 1.4822815
den_err = 0.25597461
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6944540
Pold_max = 1.4011483
den_err = 0.19239667
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6670244
Pold_max = 1.3556786
den_err = 0.12847501
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.6480148
Pold_max = 1.3090656
den_err = 0.10376336
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.6347684
Pold_max = 1.3444127
den_err = 0.083488205
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.6254779
Pold_max = 1.4051331
den_err = 0.067067369
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.6189057
Pold_max = 1.4510602
den_err = 0.053836940
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.6142132
Pold_max = 1.4859437
den_err = 0.043202182
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.6108322
Pold_max = 1.5125361
den_err = 0.034663865
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.6083750
Pold_max = 1.5328715
den_err = 0.027812887
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.6065749
Pold_max = 1.5484637
den_err = 0.022317527
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.6052461
Pold_max = 1.5604459
den_err = 0.017910194
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.6042581
Pold_max = 1.5696717
den_err = 0.014375622
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.6035182
Pold_max = 1.5767866
den_err = 0.011540911
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.6029598
Pold_max = 1.5822809
den_err = 0.0092673132
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.6025352
Pold_max = 1.5865284
den_err = 0.0074435514
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.6022093
Pold_max = 1.5898147
den_err = 0.0059804109
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.6019567
Pold_max = 1.5923588
den_err = 0.0051208864
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.6017588
Pold_max = 1.5943289
den_err = 0.0044101387
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.6016018
Pold_max = 1.5958544
den_err = 0.0037967966
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.6014753
Pold_max = 1.5970353
den_err = 0.0032693813
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.6013720
Pold_max = 1.5979486
den_err = 0.0028169432
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.6012861
Pold_max = 1.5986540
den_err = 0.0024294098
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.6012135
Pold_max = 1.5991976
den_err = 0.0020977362
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.6011511
Pold_max = 1.5996153
den_err = 0.0018139345
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.6010965
Pold_max = 1.5999349
den_err = 0.0015710353
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.6010480
Pold_max = 1.6001781
den_err = 0.0013630117
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.6010043
Pold_max = 1.6003618
den_err = 0.0011846857
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.6009644
Pold_max = 1.6004990
den_err = 0.0010316309
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.6009277
Pold_max = 1.6006001
den_err = 0.00090007694
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.6008935
Pold_max = 1.6006729
den_err = 0.00078682075
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.6008616
Pold_max = 1.6007239
den_err = 0.00068914622
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.6008315
Pold_max = 1.6007578
den_err = 0.00060475277
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.6008030
Pold_max = 1.6007786
den_err = 0.00053169298
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.6007761
Pold_max = 1.6007892
den_err = 0.00046831863
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.6007504
Pold_max = 1.6007919
den_err = 0.00041323439
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.6007260
Pold_max = 1.6007888
den_err = 0.00036525830
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.6007028
Pold_max = 1.6007811
den_err = 0.00032338826
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.6006806
Pold_max = 1.6007701
den_err = 0.00028677374
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.6006595
Pold_max = 1.6007566
den_err = 0.00025469181
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.6006394
Pold_max = 1.6007414
den_err = 0.00022874832
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.6006202
Pold_max = 1.6007250
den_err = 0.00020787817
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.6006019
Pold_max = 1.6007079
den_err = 0.00018894872
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.6005846
Pold_max = 1.6006904
den_err = 0.00017177455
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.6005680
Pold_max = 1.6006727
den_err = 0.00015618851
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.6005523
Pold_max = 1.6006551
den_err = 0.00014203997
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.6005374
Pold_max = 1.6006377
den_err = 0.00012919305
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.6005232
Pold_max = 1.6006206
den_err = 0.00011752518
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.6005097
Pold_max = 1.6006039
den_err = 0.00010692574
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.6004970
Pold_max = 1.6005878
den_err = 9.7294800e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.6004849
Pold_max = 1.6005722
den_err = 8.8542096e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.6004735
Pold_max = 1.6005571
den_err = 8.0586026e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.6004627
Pold_max = 1.6005427
den_err = 7.3352789e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.6004525
Pold_max = 1.6005289
den_err = 6.6775611e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.6004428
Pold_max = 1.6005156
den_err = 6.0794043e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.6004337
Pold_max = 1.6005030
den_err = 5.5353346e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.6004251
Pold_max = 1.6004910
den_err = 5.0403924e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.6004170
Pold_max = 1.6004795
den_err = 4.5900831e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.6004093
Pold_max = 1.6004686
den_err = 4.1803312e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.6004021
Pold_max = 1.6004583
den_err = 3.8074408e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.6003954
Pold_max = 1.6004485
den_err = 3.4680587e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.6003890
Pold_max = 1.6004392
den_err = 3.1591420e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.6003830
Pold_max = 1.6004305
den_err = 2.8779282e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.6003773
Pold_max = 1.6004222
den_err = 2.6219094e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.6003720
Pold_max = 1.6004143
den_err = 2.3888076e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.6003671
Pold_max = 1.6004069
den_err = 2.1765537e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.6003624
Pold_max = 1.6003999
den_err = 1.9832678e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.6003580
Pold_max = 1.6003934
den_err = 1.8318589e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.6003539
Pold_max = 1.6003872
den_err = 1.7225297e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.6003500
Pold_max = 1.6003813
den_err = 1.6197368e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.6003464
Pold_max = 1.6003758
den_err = 1.5230834e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.6003430
Pold_max = 1.6003707
den_err = 1.4321986e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.6003398
Pold_max = 1.6003658
den_err = 1.3467350e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.6003369
Pold_max = 1.6003613
den_err = 1.2663671e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.6003341
Pold_max = 1.6003570
den_err = 1.1907898e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.6003315
Pold_max = 1.6003530
den_err = 1.1197167e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.6003290
Pold_max = 1.6003492
den_err = 1.0528789e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.6003267
Pold_max = 1.6003456
den_err = 9.9002397e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.2400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.4940000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.56157
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.1360000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.79707
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.8550000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  15.725
actual force: n=  0 MOL[i].f[n]=  0.156995747882
all forces: n= 

s=  0 force(s,n)=  (0.156995747882-0j)
s=  1 force(s,n)=  (0.152002617939-0j)
actual force: n=  1 MOL[i].f[n]=  0.0519748515662
all forces: n= 

s=  0 force(s,n)=  (0.0519748515662-0j)
s=  1 force(s,n)=  (0.0511118416451-0j)
actual force: n=  2 MOL[i].f[n]=  0.0201367377592
all forces: n= 

s=  0 force(s,n)=  (0.0201367377592-0j)
s=  1 force(s,n)=  (0.0224856749522-0j)
actual force: n=  3 MOL[i].f[n]=  0.0100027330616
all forces: n= 

s=  0 force(s,n)=  (0.0100027330616-0j)
s=  1 force(s,n)=  (0.0124393865879-0j)
actual force: n=  4 MOL[i].f[n]=  0.0571118287413
all forces: n= 

s=  0 force(s,n)=  (0.0571118287413-0j)
s=  1 force(s,n)=  (0.0558573556119-0j)
actual force: n=  5 MOL[i].f[n]=  0.113626678284
all forces: n= 

s=  0 force(s,n)=  (0.113626678284-0j)
s=  1 force(s,n)=  (0.116186543272-0j)
actual force: n=  6 MOL[i].f[n]=  0.149790406804
all forces: n= 

s=  0 force(s,n)=  (0.149790406804-0j)
s=  1 force(s,n)=  (0.111380284953-0j)
actual force: n=  7 MOL[i].f[n]=  0.0201223823833
all forces: n= 

s=  0 force(s,n)=  (0.0201223823833-0j)
s=  1 force(s,n)=  (0.021623968928-0j)
actual force: n=  8 MOL[i].f[n]=  0.00449432006906
all forces: n= 

s=  0 force(s,n)=  (0.00449432006906-0j)
s=  1 force(s,n)=  (0.0119011518041-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0603263078417
all forces: n= 

s=  0 force(s,n)=  (-0.0603263078417-0j)
s=  1 force(s,n)=  (-0.0520814382407-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0819348219885
all forces: n= 

s=  0 force(s,n)=  (-0.0819348219885-0j)
s=  1 force(s,n)=  (-0.0840532774669-0j)
actual force: n=  11 MOL[i].f[n]=  -0.215661819555
all forces: n= 

s=  0 force(s,n)=  (-0.215661819555-0j)
s=  1 force(s,n)=  (-0.220550634681-0j)
actual force: n=  12 MOL[i].f[n]=  -0.163956796447
all forces: n= 

s=  0 force(s,n)=  (-0.163956796447-0j)
s=  1 force(s,n)=  (-0.167688246465-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0508427596231
all forces: n= 

s=  0 force(s,n)=  (-0.0508427596231-0j)
s=  1 force(s,n)=  (-0.0529024092455-0j)
actual force: n=  14 MOL[i].f[n]=  0.0106165491529
all forces: n= 

s=  0 force(s,n)=  (0.0106165491529-0j)
s=  1 force(s,n)=  (0.0126581667256-0j)
actual force: n=  15 MOL[i].f[n]=  0.122881604419
all forces: n= 

s=  0 force(s,n)=  (0.122881604419-0j)
s=  1 force(s,n)=  (0.126171457791-0j)
actual force: n=  16 MOL[i].f[n]=  0.0454538099707
all forces: n= 

s=  0 force(s,n)=  (0.0454538099707-0j)
s=  1 force(s,n)=  (0.0459667645362-0j)
actual force: n=  17 MOL[i].f[n]=  0.0121288354811
all forces: n= 

s=  0 force(s,n)=  (0.0121288354811-0j)
s=  1 force(s,n)=  (0.00984901769817-0j)
actual force: n=  18 MOL[i].f[n]=  -0.144659204547
all forces: n= 

s=  0 force(s,n)=  (-0.144659204547-0j)
s=  1 force(s,n)=  (-0.145273574067-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0576941228369
all forces: n= 

s=  0 force(s,n)=  (-0.0576941228369-0j)
s=  1 force(s,n)=  (-0.0570898816643-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0324801599454
all forces: n= 

s=  0 force(s,n)=  (-0.0324801599454-0j)
s=  1 force(s,n)=  (-0.0317422524464-0j)
actual force: n=  21 MOL[i].f[n]=  -0.008233469405
all forces: n= 

s=  0 force(s,n)=  (-0.008233469405-0j)
s=  1 force(s,n)=  (-0.0102949784805-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0294759836634
all forces: n= 

s=  0 force(s,n)=  (-0.0294759836634-0j)
s=  1 force(s,n)=  (-0.0300911067485-0j)
actual force: n=  23 MOL[i].f[n]=  -0.085642524406
all forces: n= 

s=  0 force(s,n)=  (-0.085642524406-0j)
s=  1 force(s,n)=  (-0.0854372471126-0j)
actual force: n=  24 MOL[i].f[n]=  0.0332779615794
all forces: n= 

s=  0 force(s,n)=  (0.0332779615794-0j)
s=  1 force(s,n)=  (0.0337456728936-0j)
actual force: n=  25 MOL[i].f[n]=  0.00726354629665
all forces: n= 

s=  0 force(s,n)=  (0.00726354629665-0j)
s=  1 force(s,n)=  (0.00853857629565-0j)
actual force: n=  26 MOL[i].f[n]=  0.0109092856327
all forces: n= 

s=  0 force(s,n)=  (0.0109092856327-0j)
s=  1 force(s,n)=  (0.0124546711753-0j)
actual force: n=  27 MOL[i].f[n]=  0.0103939948517
all forces: n= 

s=  0 force(s,n)=  (0.0103939948517-0j)
s=  1 force(s,n)=  (0.0102683699801-0j)
actual force: n=  28 MOL[i].f[n]=  0.021904694801
all forces: n= 

s=  0 force(s,n)=  (0.021904694801-0j)
s=  1 force(s,n)=  (0.0221849143036-0j)
actual force: n=  29 MOL[i].f[n]=  0.0678623008497
all forces: n= 

s=  0 force(s,n)=  (0.0678623008497-0j)
s=  1 force(s,n)=  (0.0674506828326-0j)
actual force: n=  30 MOL[i].f[n]=  0.0193038820234
all forces: n= 

s=  0 force(s,n)=  (0.0193038820234-0j)
s=  1 force(s,n)=  (0.0193103143399-0j)
actual force: n=  31 MOL[i].f[n]=  0.00179406230817
all forces: n= 

s=  0 force(s,n)=  (0.00179406230817-0j)
s=  1 force(s,n)=  (0.00154161510419-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0204164698586
all forces: n= 

s=  0 force(s,n)=  (-0.0204164698586-0j)
s=  1 force(s,n)=  (-0.0202741514339-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0659039840044
all forces: n= 

s=  0 force(s,n)=  (-0.0659039840044-0j)
s=  1 force(s,n)=  (0.0232497001703-0j)
actual force: n=  34 MOL[i].f[n]=  -0.137036263661
all forces: n= 

s=  0 force(s,n)=  (-0.137036263661-0j)
s=  1 force(s,n)=  (-0.189052437374-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0087138202503
all forces: n= 

s=  0 force(s,n)=  (-0.0087138202503-0j)
s=  1 force(s,n)=  (0.0958858105288-0j)
actual force: n=  36 MOL[i].f[n]=  -0.108205088274
all forces: n= 

s=  0 force(s,n)=  (-0.108205088274-0j)
s=  1 force(s,n)=  (-0.11932294815-0j)
actual force: n=  37 MOL[i].f[n]=  0.21609638683
all forces: n= 

s=  0 force(s,n)=  (0.21609638683-0j)
s=  1 force(s,n)=  (0.216366943407-0j)
actual force: n=  38 MOL[i].f[n]=  0.0460964493255
all forces: n= 

s=  0 force(s,n)=  (0.0460964493255-0j)
s=  1 force(s,n)=  (0.0446883128505-0j)
actual force: n=  39 MOL[i].f[n]=  0.238676879089
all forces: n= 

s=  0 force(s,n)=  (0.238676879089-0j)
s=  1 force(s,n)=  (0.121188194311-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0945348154655
all forces: n= 

s=  0 force(s,n)=  (-0.0945348154655-0j)
s=  1 force(s,n)=  (-0.0349544971989-0j)
actual force: n=  41 MOL[i].f[n]=  -0.122457590544
all forces: n= 

s=  0 force(s,n)=  (-0.122457590544-0j)
s=  1 force(s,n)=  (-0.185074903782-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0178639787784
all forces: n= 

s=  0 force(s,n)=  (-0.0178639787784-0j)
s=  1 force(s,n)=  (-0.000647583639803-0j)
actual force: n=  43 MOL[i].f[n]=  0.0252531929021
all forces: n= 

s=  0 force(s,n)=  (0.0252531929021-0j)
s=  1 force(s,n)=  (0.0133137406312-0j)
actual force: n=  44 MOL[i].f[n]=  0.0170609435564
all forces: n= 

s=  0 force(s,n)=  (0.0170609435564-0j)
s=  1 force(s,n)=  (0.00749534913875-0j)
actual force: n=  45 MOL[i].f[n]=  -0.209965351407
all forces: n= 

s=  0 force(s,n)=  (-0.209965351407-0j)
s=  1 force(s,n)=  (-0.111338696241-0j)
actual force: n=  46 MOL[i].f[n]=  0.00316700305307
all forces: n= 

s=  0 force(s,n)=  (0.00316700305307-0j)
s=  1 force(s,n)=  (-0.00801589239057-0j)
actual force: n=  47 MOL[i].f[n]=  0.141616791349
all forces: n= 

s=  0 force(s,n)=  (0.141616791349-0j)
s=  1 force(s,n)=  (0.0707016765656-0j)
actual force: n=  48 MOL[i].f[n]=  0.0919728450003
all forces: n= 

s=  0 force(s,n)=  (0.0919728450003-0j)
s=  1 force(s,n)=  (0.0311404075269-0j)
actual force: n=  49 MOL[i].f[n]=  0.0148702345613
all forces: n= 

s=  0 force(s,n)=  (0.0148702345613-0j)
s=  1 force(s,n)=  (0.00304319194617-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0208197377341
all forces: n= 

s=  0 force(s,n)=  (-0.0208197377341-0j)
s=  1 force(s,n)=  (-0.0254315852149-0j)
actual force: n=  51 MOL[i].f[n]=  0.0228243459511
all forces: n= 

s=  0 force(s,n)=  (0.0228243459511-0j)
s=  1 force(s,n)=  (0.0113097746718-0j)
actual force: n=  52 MOL[i].f[n]=  0.0144363999425
all forces: n= 

s=  0 force(s,n)=  (0.0144363999425-0j)
s=  1 force(s,n)=  (0.0362162430057-0j)
actual force: n=  53 MOL[i].f[n]=  0.047373416446
all forces: n= 

s=  0 force(s,n)=  (0.047373416446-0j)
s=  1 force(s,n)=  (0.112514926857-0j)
actual force: n=  54 MOL[i].f[n]=  -0.14401503823
all forces: n= 

s=  0 force(s,n)=  (-0.14401503823-0j)
s=  1 force(s,n)=  (-0.128753832488-0j)
actual force: n=  55 MOL[i].f[n]=  0.0195667061577
all forces: n= 

s=  0 force(s,n)=  (0.0195667061577-0j)
s=  1 force(s,n)=  (0.00776047663714-0j)
actual force: n=  56 MOL[i].f[n]=  0.0331846434119
all forces: n= 

s=  0 force(s,n)=  (0.0331846434119-0j)
s=  1 force(s,n)=  (-0.0010298323291-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00741445981174
all forces: n= 

s=  0 force(s,n)=  (-0.00741445981174-0j)
s=  1 force(s,n)=  (-0.00688128667919-0j)
actual force: n=  58 MOL[i].f[n]=  -0.021520544509
all forces: n= 

s=  0 force(s,n)=  (-0.021520544509-0j)
s=  1 force(s,n)=  (-0.0169755098616-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0532234089772
all forces: n= 

s=  0 force(s,n)=  (-0.0532234089772-0j)
s=  1 force(s,n)=  (-0.055291993979-0j)
actual force: n=  60 MOL[i].f[n]=  0.0282537566808
all forces: n= 

s=  0 force(s,n)=  (0.0282537566808-0j)
s=  1 force(s,n)=  (0.0998526113075-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0106982763389
all forces: n= 

s=  0 force(s,n)=  (-0.0106982763389-0j)
s=  1 force(s,n)=  (0.00426770645603-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0202130053529
all forces: n= 

s=  0 force(s,n)=  (-0.0202130053529-0j)
s=  1 force(s,n)=  (-0.0305866720803-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0349691537116
all forces: n= 

s=  0 force(s,n)=  (-0.0349691537116-0j)
s=  1 force(s,n)=  (-0.0353514615161-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0127482536605
all forces: n= 

s=  0 force(s,n)=  (-0.0127482536605-0j)
s=  1 force(s,n)=  (-0.00967856806084-0j)
actual force: n=  65 MOL[i].f[n]=  0.0030512473775
all forces: n= 

s=  0 force(s,n)=  (0.0030512473775-0j)
s=  1 force(s,n)=  (0.0008622790729-0j)
actual force: n=  66 MOL[i].f[n]=  0.0309186530609
all forces: n= 

s=  0 force(s,n)=  (0.0309186530609-0j)
s=  1 force(s,n)=  (-0.0237827207129-0j)
actual force: n=  67 MOL[i].f[n]=  -0.00824289928748
all forces: n= 

s=  0 force(s,n)=  (-0.00824289928748-0j)
s=  1 force(s,n)=  (-0.00716326055094-0j)
actual force: n=  68 MOL[i].f[n]=  0.0248506354891
all forces: n= 

s=  0 force(s,n)=  (0.0248506354891-0j)
s=  1 force(s,n)=  (0.0427642688136-0j)
actual force: n=  69 MOL[i].f[n]=  0.0618526982052
all forces: n= 

s=  0 force(s,n)=  (0.0618526982052-0j)
s=  1 force(s,n)=  (0.060569683751-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00544989142859
all forces: n= 

s=  0 force(s,n)=  (-0.00544989142859-0j)
s=  1 force(s,n)=  (-0.00469912634635-0j)
actual force: n=  71 MOL[i].f[n]=  0.00857858820127
all forces: n= 

s=  0 force(s,n)=  (0.00857858820127-0j)
s=  1 force(s,n)=  (0.0064087057173-0j)
actual force: n=  72 MOL[i].f[n]=  0.000784175007126
all forces: n= 

s=  0 force(s,n)=  (0.000784175007126-0j)
s=  1 force(s,n)=  (0.00141193033619-0j)
actual force: n=  73 MOL[i].f[n]=  0.00686574901902
all forces: n= 

s=  0 force(s,n)=  (0.00686574901902-0j)
s=  1 force(s,n)=  (0.00624520420132-0j)
actual force: n=  74 MOL[i].f[n]=  0.00295872471367
all forces: n= 

s=  0 force(s,n)=  (0.00295872471367-0j)
s=  1 force(s,n)=  (0.00371288724082-0j)
actual force: n=  75 MOL[i].f[n]=  -0.012416851157
all forces: n= 

s=  0 force(s,n)=  (-0.012416851157-0j)
s=  1 force(s,n)=  (-0.0126236398794-0j)
actual force: n=  76 MOL[i].f[n]=  0.00429778393035
all forces: n= 

s=  0 force(s,n)=  (0.00429778393035-0j)
s=  1 force(s,n)=  (0.000637424199374-0j)
actual force: n=  77 MOL[i].f[n]=  0.0150823895248
all forces: n= 

s=  0 force(s,n)=  (0.0150823895248-0j)
s=  1 force(s,n)=  (0.0173991478132-0j)
half  4.9904061018 -12.1796920409 0.0100027330616 -113.524843411
end  4.9904061018 -12.0796647103 0.0100027330616 0.176704893636
Hopping probability matrix = 

     0.95945902    0.040540981
   0.0083997047     0.99160030
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.9904061018 -12.0796647103 0.0100027330616
n= 0 D(0,1,n)=  0.0396081496239
n= 1 D(0,1,n)=  0.0131368571589
n= 2 D(0,1,n)=  -0.798349185675
n= 3 D(0,1,n)=  -1.568801761
n= 4 D(0,1,n)=  -0.430868689882
n= 5 D(0,1,n)=  -0.459458419689
n= 6 D(0,1,n)=  4.48612076518
n= 7 D(0,1,n)=  2.29422020724
n= 8 D(0,1,n)=  -0.738712247879
n= 9 D(0,1,n)=  1.26540635987
n= 10 D(0,1,n)=  4.38460850327
n= 11 D(0,1,n)=  0.976501161618
n= 12 D(0,1,n)=  -1.63637985379
n= 13 D(0,1,n)=  -1.09809586121
n= 14 D(0,1,n)=  -0.446476267504
n= 15 D(0,1,n)=  0.333480835252
n= 16 D(0,1,n)=  -1.03676768985
n= 17 D(0,1,n)=  1.72949976425
n= 18 D(0,1,n)=  -1.58292551294
n= 19 D(0,1,n)=  -0.440299915596
n= 20 D(0,1,n)=  -0.433014620438
n= 21 D(0,1,n)=  0.752477667537
n= 22 D(0,1,n)=  -0.230982821273
n= 23 D(0,1,n)=  -0.861250033972
n= 24 D(0,1,n)=  -0.297091460835
n= 25 D(0,1,n)=  -0.244950711883
n= 26 D(0,1,n)=  0.0452982321223
n= 27 D(0,1,n)=  -0.507359756424
n= 28 D(0,1,n)=  -0.593367758328
n= 29 D(0,1,n)=  -0.710352342525
n= 30 D(0,1,n)=  0.644486690547
n= 31 D(0,1,n)=  -0.169342222193
n= 32 D(0,1,n)=  -0.122573768633
n= 33 D(0,1,n)=  -1.19161649662
n= 34 D(0,1,n)=  -2.66843252213
n= 35 D(0,1,n)=  1.71362316097
n= 36 D(0,1,n)=  -1.02686150123
n= 37 D(0,1,n)=  0.449597731689
n= 38 D(0,1,n)=  0.245762052409
n= 39 D(0,1,n)=  0.103381888222
n= 40 D(0,1,n)=  -0.762601636097
n= 41 D(0,1,n)=  -0.691733856697
n= 42 D(0,1,n)=  0.036998233678
n= 43 D(0,1,n)=  0.496341550393
n= 44 D(0,1,n)=  0.0496811148394
n= 45 D(0,1,n)=  -0.552346476701
n= 46 D(0,1,n)=  0.1180072556
n= 47 D(0,1,n)=  -0.0549602324906
n= 48 D(0,1,n)=  0.67816717479
n= 49 D(0,1,n)=  0.712713550422
n= 50 D(0,1,n)=  -1.52162236375
n= 51 D(0,1,n)=  0.941388489175
n= 52 D(0,1,n)=  -0.555215073064
n= 53 D(0,1,n)=  1.20084269835
n= 54 D(0,1,n)=  8.31094597687
n= 55 D(0,1,n)=  1.77520649095
n= 56 D(0,1,n)=  3.17042643835
n= 57 D(0,1,n)=  0.271556613196
n= 58 D(0,1,n)=  0.0622207308843
n= 59 D(0,1,n)=  0.0209073323042
n= 60 D(0,1,n)=  -0.309095706459
n= 61 D(0,1,n)=  -0.740958920466
n= 62 D(0,1,n)=  0.163812414542
n= 63 D(0,1,n)=  -0.150435593682
n= 64 D(0,1,n)=  0.0825532599425
n= 65 D(0,1,n)=  -0.0378017252098
n= 66 D(0,1,n)=  -2.7307366786
n= 67 D(0,1,n)=  -1.34816853836
n= 68 D(0,1,n)=  -1.27697975097
n= 69 D(0,1,n)=  -6.37086096099
n= 70 D(0,1,n)=  -0.0880107209874
n= 71 D(0,1,n)=  -1.32912322314
n= 72 D(0,1,n)=  -0.119481482844
n= 73 D(0,1,n)=  0.0720690623798
n= 74 D(0,1,n)=  0.193333017612
n= 75 D(0,1,n)=  0.179974398169
n= 76 D(0,1,n)=  -0.0526121186074
n= 77 D(0,1,n)=  -0.0272793487987
v=  [-7.7063883519593235e-06, -0.00012971686796650638, -0.00014625940927436533, -0.00054715668179975069, -0.00015336668117245947, -0.00018568993262232979, 0.00036695856672489858, 0.00087628972802663858, -0.0004283009376983743, 0.001019694340004855, -0.00032796513554609257, -0.00021950039392780769, -0.00024943225960851736, -0.00027555304234175965, 0.00016321818806166091, -0.0003634198595250634, -4.3708944048602206e-05, 2.5492673564893696e-05, 0.0016536097620679722, 0.00024688428856097763, 0.00014881948059839193, -4.6031693626478174e-06, 3.9443908154105534e-05, 0.0012140164504247633, -0.00055722006385639509, -0.00065307766774742241, 0.00025285008489472308, -0.00025311011156534027, -0.00028833732129209834, -0.0016019546364883924, -0.00041171333080236084, -0.00011177640345180531, 0.00061169005064541637, -0.0001245425567300323, 0.00070568261749840778, -0.00084554684170647435, -0.0032421784679837772, 0.0021774016213569167, 0.00096001570436962029, -9.8582448909723751e-05, -0.00058470700364897572, 0.00065909022367570055, 0.0029242804996490726, -0.0023703949661715083, -3.2624493817922248e-05, -0.00092399859329142444, -0.0005686164431652677, 0.0010982682632768293, 0.0010152924242819185, 0.00047817895142810606, -0.00035167622900678417, 0.00024104633858130876, -0.00020791755665120967, -0.00047001084035428923, -0.00024894525437617359, -0.00015490460925920313, 0.00027414637384331905, 0.00015211533089232729, 0.0038546651241722915, 0.003906327399697122, -0.00048082849540278497, -0.00011791802744417077, -0.00021020038831883706, -0.00013439014434141858, -0.00016870494758459742, -0.00011855404556340567, 0.00046596788744833695, 0.00017012172477062618, 0.00018941851866983712, 0.00046050287300002373, 0.00044886077020777476, -0.00061599028911361073, 0.00011759107599528422, 0.0004024534753882613, 0.00024171971179729799, -0.0010298249527353755, 0.00016420475890544339, 0.00073594272396724787]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999737
Pold_max = 1.9998411
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9998411
den_err = 1.9991852
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999883
Pold_max = 1.9999737
den_err = 1.9999056
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999903
Pold_max = 1.9999883
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999966
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999904
Pold_max = 1.9999903
den_err = 1.9999966
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999781
Pold_max = 1.9999997
den_err = 0.39999933
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998980
Pold_max = 1.6005067
den_err = 0.31999331
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9430762
Pold_max = 1.4796119
den_err = 0.25597733
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6862518
Pold_max = 1.4067202
den_err = 0.19186734
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6580541
Pold_max = 1.3612583
den_err = 0.12882359
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.6386493
Pold_max = 1.3142180
den_err = 0.10392663
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.6251855
Pold_max = 1.3414045
den_err = 0.083544933
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.6157737
Pold_max = 1.4008534
den_err = 0.067062465
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.6091343
Pold_max = 1.4457198
den_err = 0.053797094
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.6044051
Pold_max = 1.4797306
den_err = 0.043143683
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.6010049
Pold_max = 1.5056113
den_err = 0.034596772
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5985386
Pold_max = 1.5253701
den_err = 0.027743401
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5967348
Pold_max = 1.5404971
den_err = 0.022249402
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5954053
Pold_max = 1.5521054
den_err = 0.017845617
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5944180
Pold_max = 1.5610313
den_err = 0.014315771
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5936792
Pold_max = 1.5679061
den_err = 0.011486315
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5931220
Pold_max = 1.5732085
den_err = 0.0092180899
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5926981
Pold_max = 1.5773026
den_err = 0.0073995662
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5923725
Pold_max = 1.5804665
den_err = 0.0060562364
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5921198
Pold_max = 1.5829128
den_err = 0.0052223745
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5919212
Pold_max = 1.5848047
den_err = 0.0044989649
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5917629
Pold_max = 1.5862677
den_err = 0.0038745539
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5916349
Pold_max = 1.5873984
den_err = 0.0033375136
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5915296
Pold_max = 1.5882713
den_err = 0.0028767347
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5914414
Pold_max = 1.5889441
den_err = 0.0024819873
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5913663
Pold_max = 1.5894612
den_err = 0.0021440788
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5913010
Pold_max = 1.5898572
den_err = 0.0018548872
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5912435
Pold_max = 1.5901590
den_err = 0.0016073238
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5911919
Pold_max = 1.5903874
den_err = 0.0013952571
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5911450
Pold_max = 1.5905586
den_err = 0.0012134188
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5911019
Pold_max = 1.5906853
den_err = 0.0010573046
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5910618
Pold_max = 1.5907772
den_err = 0.00092307790
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5910244
Pold_max = 1.5908421
den_err = 0.00080747945
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5909891
Pold_max = 1.5908861
den_err = 0.00070774543
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5909557
Pold_max = 1.5909137
den_err = 0.00062153496
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5909241
Pold_max = 1.5909288
den_err = 0.00054686667
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5908939
Pold_max = 1.5909342
den_err = 0.00048206365
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5908652
Pold_max = 1.5909322
den_err = 0.00042570636
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5908377
Pold_max = 1.5909245
den_err = 0.00037659240
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5908115
Pold_max = 1.5909126
den_err = 0.00033370236
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5907865
Pold_max = 1.5908977
den_err = 0.00029617100
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5907626
Pold_max = 1.5908804
den_err = 0.00026326291
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5907398
Pold_max = 1.5908616
den_err = 0.00023435203
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5907180
Pold_max = 1.5908418
den_err = 0.00020890453
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5906972
Pold_max = 1.5908214
den_err = 0.00018814668
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5906775
Pold_max = 1.5908007
den_err = 0.00017104654
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5906586
Pold_max = 1.5907800
den_err = 0.00015552698
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5906407
Pold_max = 1.5907595
den_err = 0.00014143820
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5906236
Pold_max = 1.5907393
den_err = 0.00012864506
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5906074
Pold_max = 1.5907196
den_err = 0.00011702566
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5905920
Pold_max = 1.5907004
den_err = 0.00010646994
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5905774
Pold_max = 1.5906818
den_err = 9.6878494e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5905636
Pold_max = 1.5906639
den_err = 8.8161517e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5905505
Pold_max = 1.5906466
den_err = 8.0237804e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5905381
Pold_max = 1.5906300
den_err = 7.3033913e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5905263
Pold_max = 1.5906141
den_err = 6.6483381e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5905152
Pold_max = 1.5905989
den_err = 6.0526038e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5905047
Pold_max = 1.5905844
den_err = 5.5107390e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5904948
Pold_max = 1.5905705
den_err = 5.0178061e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5904855
Pold_max = 1.5905574
den_err = 4.5693294e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5904767
Pold_max = 1.5905449
den_err = 4.1612510e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5904683
Pold_max = 1.5905330
den_err = 3.7898900e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5904605
Pold_max = 1.5905217
den_err = 3.4519070e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5904531
Pold_max = 1.5905110
den_err = 3.1442712e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5904462
Pold_max = 1.5905009
den_err = 2.8642310e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5904397
Pold_max = 1.5904914
den_err = 2.6092883e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5904335
Pold_max = 1.5904823
den_err = 2.3851415e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5904277
Pold_max = 1.5904738
den_err = 2.2462675e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5904223
Pold_max = 1.5904657
den_err = 2.1155030e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5904172
Pold_max = 1.5904581
den_err = 1.9923621e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5904124
Pold_max = 1.5904510
den_err = 1.8763917e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5904079
Pold_max = 1.5904442
den_err = 1.7671678e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5904037
Pold_max = 1.5904379
den_err = 1.6642935e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5903998
Pold_max = 1.5904319
den_err = 1.5673969e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5903960
Pold_max = 1.5904262
den_err = 1.4761289e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5903926
Pold_max = 1.5904209
den_err = 1.3901616e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5903893
Pold_max = 1.5904160
den_err = 1.3091869e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5903863
Pold_max = 1.5904113
den_err = 1.2329149e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5903834
Pold_max = 1.5904069
den_err = 1.1610730e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5903807
Pold_max = 1.5904028
den_err = 1.0934045e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5903782
Pold_max = 1.5903989
den_err = 1.0296679e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5903759
Pold_max = 1.5903953
den_err = 9.6963540e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.0840000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.3860000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.20008
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Excited states energies and forces, time = 2.9470000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.44125
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.2610000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  15.678
actual force: n=  0 MOL[i].f[n]=  0.161611867231
all forces: n= 

s=  0 force(s,n)=  (0.161611867231-0j)
s=  1 force(s,n)=  (0.156342065527-0j)
actual force: n=  1 MOL[i].f[n]=  0.0545537128788
all forces: n= 

s=  0 force(s,n)=  (0.0545537128788-0j)
s=  1 force(s,n)=  (0.0541558549719-0j)
actual force: n=  2 MOL[i].f[n]=  0.0243703425651
all forces: n= 

s=  0 force(s,n)=  (0.0243703425651-0j)
s=  1 force(s,n)=  (0.0287366887449-0j)
actual force: n=  3 MOL[i].f[n]=  0.0375034128129
all forces: n= 

s=  0 force(s,n)=  (0.0375034128129-0j)
s=  1 force(s,n)=  (0.0415407412122-0j)
actual force: n=  4 MOL[i].f[n]=  0.0687776816011
all forces: n= 

s=  0 force(s,n)=  (0.0687776816011-0j)
s=  1 force(s,n)=  (0.0669991838502-0j)
actual force: n=  5 MOL[i].f[n]=  0.123403139382
all forces: n= 

s=  0 force(s,n)=  (0.123403139382-0j)
s=  1 force(s,n)=  (0.125280424999-0j)
actual force: n=  6 MOL[i].f[n]=  0.127940487775
all forces: n= 

s=  0 force(s,n)=  (0.127940487775-0j)
s=  1 force(s,n)=  (0.0864171035046-0j)
actual force: n=  7 MOL[i].f[n]=  0.0119347870146
all forces: n= 

s=  0 force(s,n)=  (0.0119347870146-0j)
s=  1 force(s,n)=  (0.0169678462461-0j)
actual force: n=  8 MOL[i].f[n]=  0.00180229046954
all forces: n= 

s=  0 force(s,n)=  (0.00180229046954-0j)
s=  1 force(s,n)=  (0.0118383103196-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0865791923548
all forces: n= 

s=  0 force(s,n)=  (-0.0865791923548-0j)
s=  1 force(s,n)=  (-0.0773623829016-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0831970903971
all forces: n= 

s=  0 force(s,n)=  (-0.0831970903971-0j)
s=  1 force(s,n)=  (-0.0876122293662-0j)
actual force: n=  11 MOL[i].f[n]=  -0.202884890046
all forces: n= 

s=  0 force(s,n)=  (-0.202884890046-0j)
s=  1 force(s,n)=  (-0.210093787226-0j)
actual force: n=  12 MOL[i].f[n]=  -0.16260230552
all forces: n= 

s=  0 force(s,n)=  (-0.16260230552-0j)
s=  1 force(s,n)=  (-0.167729035205-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0604712321299
all forces: n= 

s=  0 force(s,n)=  (-0.0604712321299-0j)
s=  1 force(s,n)=  (-0.063041446635-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0165754269337
all forces: n= 

s=  0 force(s,n)=  (-0.0165754269337-0j)
s=  1 force(s,n)=  (-0.0136572057463-0j)
actual force: n=  15 MOL[i].f[n]=  0.12605515558
all forces: n= 

s=  0 force(s,n)=  (0.12605515558-0j)
s=  1 force(s,n)=  (0.130132622708-0j)
actual force: n=  16 MOL[i].f[n]=  0.0491065168607
all forces: n= 

s=  0 force(s,n)=  (0.0491065168607-0j)
s=  1 force(s,n)=  (0.0495996548765-0j)
actual force: n=  17 MOL[i].f[n]=  0.019077658453
all forces: n= 

s=  0 force(s,n)=  (0.019077658453-0j)
s=  1 force(s,n)=  (0.0153129699535-0j)
actual force: n=  18 MOL[i].f[n]=  -0.155259524157
all forces: n= 

s=  0 force(s,n)=  (-0.155259524157-0j)
s=  1 force(s,n)=  (-0.1557012787-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0612869133432
all forces: n= 

s=  0 force(s,n)=  (-0.0612869133432-0j)
s=  1 force(s,n)=  (-0.0604029470253-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0341203677473
all forces: n= 

s=  0 force(s,n)=  (-0.0341203677473-0j)
s=  1 force(s,n)=  (-0.0334233272249-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0111073406875
all forces: n= 

s=  0 force(s,n)=  (-0.0111073406875-0j)
s=  1 force(s,n)=  (-0.0132711764564-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0339850213429
all forces: n= 

s=  0 force(s,n)=  (-0.0339850213429-0j)
s=  1 force(s,n)=  (-0.0345223223996-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0978212823063
all forces: n= 

s=  0 force(s,n)=  (-0.0978212823063-0j)
s=  1 force(s,n)=  (-0.0974896207422-0j)
actual force: n=  24 MOL[i].f[n]=  0.0487552275249
all forces: n= 

s=  0 force(s,n)=  (0.0487552275249-0j)
s=  1 force(s,n)=  (0.0489667598958-0j)
actual force: n=  25 MOL[i].f[n]=  0.0131920914579
all forces: n= 

s=  0 force(s,n)=  (0.0131920914579-0j)
s=  1 force(s,n)=  (0.0146950321368-0j)
actual force: n=  26 MOL[i].f[n]=  0.0135725113197
all forces: n= 

s=  0 force(s,n)=  (0.0135725113197-0j)
s=  1 force(s,n)=  (0.0150695578672-0j)
actual force: n=  27 MOL[i].f[n]=  0.0142707372831
all forces: n= 

s=  0 force(s,n)=  (0.0142707372831-0j)
s=  1 force(s,n)=  (0.0140514674065-0j)
actual force: n=  28 MOL[i].f[n]=  0.0277843136813
all forces: n= 

s=  0 force(s,n)=  (0.0277843136813-0j)
s=  1 force(s,n)=  (0.0281141650539-0j)
actual force: n=  29 MOL[i].f[n]=  0.0837420050868
all forces: n= 

s=  0 force(s,n)=  (0.0837420050868-0j)
s=  1 force(s,n)=  (0.0831374705447-0j)
actual force: n=  30 MOL[i].f[n]=  0.0240407336287
all forces: n= 

s=  0 force(s,n)=  (0.0240407336287-0j)
s=  1 force(s,n)=  (0.024180962678-0j)
actual force: n=  31 MOL[i].f[n]=  0.00132414661951
all forces: n= 

s=  0 force(s,n)=  (0.00132414661951-0j)
s=  1 force(s,n)=  (0.00086289095731-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0259433348719
all forces: n= 

s=  0 force(s,n)=  (-0.0259433348719-0j)
s=  1 force(s,n)=  (-0.0257910627003-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0934750752501
all forces: n= 

s=  0 force(s,n)=  (-0.0934750752501-0j)
s=  1 force(s,n)=  (-0.00451098134401-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0967528562801
all forces: n= 

s=  0 force(s,n)=  (-0.0967528562801-0j)
s=  1 force(s,n)=  (-0.147928136826-0j)
actual force: n=  35 MOL[i].f[n]=  0.0660384481738
all forces: n= 

s=  0 force(s,n)=  (0.0660384481738-0j)
s=  1 force(s,n)=  (0.164597621681-0j)
actual force: n=  36 MOL[i].f[n]=  -0.069319228843
all forces: n= 

s=  0 force(s,n)=  (-0.069319228843-0j)
s=  1 force(s,n)=  (-0.0797140941665-0j)
actual force: n=  37 MOL[i].f[n]=  0.137867748264
all forces: n= 

s=  0 force(s,n)=  (0.137867748264-0j)
s=  1 force(s,n)=  (0.137868503385-0j)
actual force: n=  38 MOL[i].f[n]=  0.025465668055
all forces: n= 

s=  0 force(s,n)=  (0.025465668055-0j)
s=  1 force(s,n)=  (0.0239812171507-0j)
actual force: n=  39 MOL[i].f[n]=  0.237625303417
all forces: n= 

s=  0 force(s,n)=  (0.237625303417-0j)
s=  1 force(s,n)=  (0.119915404157-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0963270136857
all forces: n= 

s=  0 force(s,n)=  (-0.0963270136857-0j)
s=  1 force(s,n)=  (-0.0360925488696-0j)
actual force: n=  41 MOL[i].f[n]=  -0.166236102491
all forces: n= 

s=  0 force(s,n)=  (-0.166236102491-0j)
s=  1 force(s,n)=  (-0.221674428979-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0427172259143
all forces: n= 

s=  0 force(s,n)=  (-0.0427172259143-0j)
s=  1 force(s,n)=  (-0.0244835910181-0j)
actual force: n=  43 MOL[i].f[n]=  0.0646066693235
all forces: n= 

s=  0 force(s,n)=  (0.0646066693235-0j)
s=  1 force(s,n)=  (0.0510253047422-0j)
actual force: n=  44 MOL[i].f[n]=  0.0257544518572
all forces: n= 

s=  0 force(s,n)=  (0.0257544518572-0j)
s=  1 force(s,n)=  (0.0155162988739-0j)
actual force: n=  45 MOL[i].f[n]=  -0.160005814435
all forces: n= 

s=  0 force(s,n)=  (-0.160005814435-0j)
s=  1 force(s,n)=  (-0.0661762539377-0j)
actual force: n=  46 MOL[i].f[n]=  0.00102092043032
all forces: n= 

s=  0 force(s,n)=  (0.00102092043032-0j)
s=  1 force(s,n)=  (-0.0129064821287-0j)
actual force: n=  47 MOL[i].f[n]=  0.0973275338253
all forces: n= 

s=  0 force(s,n)=  (0.0973275338253-0j)
s=  1 force(s,n)=  (0.0244297795384-0j)
actual force: n=  48 MOL[i].f[n]=  0.0537322846167
all forces: n= 

s=  0 force(s,n)=  (0.0537322846167-0j)
s=  1 force(s,n)=  (-0.00280861569644-0j)
actual force: n=  49 MOL[i].f[n]=  0.00609934231349
all forces: n= 

s=  0 force(s,n)=  (0.00609934231349-0j)
s=  1 force(s,n)=  (-0.00420191744385-0j)
actual force: n=  50 MOL[i].f[n]=  0.0560049116059
all forces: n= 

s=  0 force(s,n)=  (0.0560049116059-0j)
s=  1 force(s,n)=  (0.051216773432-0j)
actual force: n=  51 MOL[i].f[n]=  0.0153464812136
all forces: n= 

s=  0 force(s,n)=  (0.0153464812136-0j)
s=  1 force(s,n)=  (0.00630566974674-0j)
actual force: n=  52 MOL[i].f[n]=  0.0219060676666
all forces: n= 

s=  0 force(s,n)=  (0.0219060676666-0j)
s=  1 force(s,n)=  (0.0441650563413-0j)
actual force: n=  53 MOL[i].f[n]=  0.0816464663581
all forces: n= 

s=  0 force(s,n)=  (0.0816464663581-0j)
s=  1 force(s,n)=  (0.146946762476-0j)
actual force: n=  54 MOL[i].f[n]=  -0.114428526913
all forces: n= 

s=  0 force(s,n)=  (-0.114428526913-0j)
s=  1 force(s,n)=  (-0.100008974036-0j)
actual force: n=  55 MOL[i].f[n]=  0.0226980616255
all forces: n= 

s=  0 force(s,n)=  (0.0226980616255-0j)
s=  1 force(s,n)=  (0.00962150386313-0j)
actual force: n=  56 MOL[i].f[n]=  0.0173180221801
all forces: n= 

s=  0 force(s,n)=  (0.0173180221801-0j)
s=  1 force(s,n)=  (-0.0175677556455-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0303547782329
all forces: n= 

s=  0 force(s,n)=  (-0.0303547782329-0j)
s=  1 force(s,n)=  (-0.0302605295102-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0196297368665
all forces: n= 

s=  0 force(s,n)=  (-0.0196297368665-0j)
s=  1 force(s,n)=  (-0.0148573643443-0j)
actual force: n=  59 MOL[i].f[n]=  -0.113959313336
all forces: n= 

s=  0 force(s,n)=  (-0.113959313336-0j)
s=  1 force(s,n)=  (-0.115611927727-0j)
actual force: n=  60 MOL[i].f[n]=  0.0628536707747
all forces: n= 

s=  0 force(s,n)=  (0.0628536707747-0j)
s=  1 force(s,n)=  (0.128336966672-0j)
actual force: n=  61 MOL[i].f[n]=  -0.00172066872098
all forces: n= 

s=  0 force(s,n)=  (-0.00172066872098-0j)
s=  1 force(s,n)=  (0.0119365954113-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0135210206507
all forces: n= 

s=  0 force(s,n)=  (-0.0135210206507-0j)
s=  1 force(s,n)=  (-0.024210840855-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0319047937257
all forces: n= 

s=  0 force(s,n)=  (-0.0319047937257-0j)
s=  1 force(s,n)=  (-0.0322753955777-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0120679787974
all forces: n= 

s=  0 force(s,n)=  (-0.0120679787974-0j)
s=  1 force(s,n)=  (-0.00872513513621-0j)
actual force: n=  65 MOL[i].f[n]=  0.00294449987737
all forces: n= 

s=  0 force(s,n)=  (0.00294449987737-0j)
s=  1 force(s,n)=  (0.00085394196852-0j)
actual force: n=  66 MOL[i].f[n]=  -0.00941158307736
all forces: n= 

s=  0 force(s,n)=  (-0.00941158307736-0j)
s=  1 force(s,n)=  (-0.0581131018616-0j)
actual force: n=  67 MOL[i].f[n]=  -0.016468424894
all forces: n= 

s=  0 force(s,n)=  (-0.016468424894-0j)
s=  1 force(s,n)=  (-0.0137637670803-0j)
actual force: n=  68 MOL[i].f[n]=  0.0299490345134
all forces: n= 

s=  0 force(s,n)=  (0.0299490345134-0j)
s=  1 force(s,n)=  (0.0491285585494-0j)
actual force: n=  69 MOL[i].f[n]=  0.0564744056344
all forces: n= 

s=  0 force(s,n)=  (0.0564744056344-0j)
s=  1 force(s,n)=  (0.0549769710345-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00600883796472
all forces: n= 

s=  0 force(s,n)=  (-0.00600883796472-0j)
s=  1 force(s,n)=  (-0.0049435601963-0j)
actual force: n=  71 MOL[i].f[n]=  0.00857474947242
all forces: n= 

s=  0 force(s,n)=  (0.00857474947242-0j)
s=  1 force(s,n)=  (0.00636068954333-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0021600072381
all forces: n= 

s=  0 force(s,n)=  (-0.0021600072381-0j)
s=  1 force(s,n)=  (-0.0015681496401-0j)
actual force: n=  73 MOL[i].f[n]=  0.00376681785914
all forces: n= 

s=  0 force(s,n)=  (0.00376681785914-0j)
s=  1 force(s,n)=  (0.0033454991369-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00653232470193
all forces: n= 

s=  0 force(s,n)=  (-0.00653232470193-0j)
s=  1 force(s,n)=  (-0.00586244525083-0j)
actual force: n=  75 MOL[i].f[n]=  0.00311562885602
all forces: n= 

s=  0 force(s,n)=  (0.00311562885602-0j)
s=  1 force(s,n)=  (0.00281682550902-0j)
actual force: n=  76 MOL[i].f[n]=  0.00327689682638
all forces: n= 

s=  0 force(s,n)=  (0.00327689682638-0j)
s=  1 force(s,n)=  (-0.000359233521215-0j)
actual force: n=  77 MOL[i].f[n]=  0.000602329890369
all forces: n= 

s=  0 force(s,n)=  (0.000602329890369-0j)
s=  1 force(s,n)=  (0.00297533645483-0j)
half  4.97946296816 -11.9796373797 0.0375034128129 -113.520414745
end  4.97946296816 -11.6046032516 0.0375034128129 0.172486691513
Hopping probability matrix = 

     0.36600219     0.63399781
     0.22820576     0.77179424
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.97946296816 -11.6046032516 0.0375034128129
n= 0 D(0,1,n)=  -0.0478094417763
n= 1 D(0,1,n)=  1.33991228302
n= 2 D(0,1,n)=  2.77579248328
n= 3 D(0,1,n)=  -2.05559235751
n= 4 D(0,1,n)=  -1.00112748694
n= 5 D(0,1,n)=  -1.67451477443
n= 6 D(0,1,n)=  8.73351556092
n= 7 D(0,1,n)=  -0.16652731422
n= 8 D(0,1,n)=  1.48521384599
n= 9 D(0,1,n)=  -1.78204461088
n= 10 D(0,1,n)=  7.52960033356
n= 11 D(0,1,n)=  -1.47594473772
n= 12 D(0,1,n)=  -3.99789870122
n= 13 D(0,1,n)=  -0.527233687723
n= 14 D(0,1,n)=  2.40925529987
n= 15 D(0,1,n)=  0.410455467802
n= 16 D(0,1,n)=  -1.56080165902
n= 17 D(0,1,n)=  -1.09150666578
n= 18 D(0,1,n)=  -1.42687962053
n= 19 D(0,1,n)=  -1.07904058823
n= 20 D(0,1,n)=  -0.279858746275
n= 21 D(0,1,n)=  -1.0608936111
n= 22 D(0,1,n)=  -1.16663176676
n= 23 D(0,1,n)=  -0.704846074896
n= 24 D(0,1,n)=  -0.3772679276
n= 25 D(0,1,n)=  -0.59132541535
n= 26 D(0,1,n)=  -0.116847966606
n= 27 D(0,1,n)=  -0.73005810732
n= 28 D(0,1,n)=  -0.953587466547
n= 29 D(0,1,n)=  -1.38227347388
n= 30 D(0,1,n)=  0.379323254015
n= 31 D(0,1,n)=  0.0886058731196
n= 32 D(0,1,n)=  0.424724033372
n= 33 D(0,1,n)=  4.85648486932
n= 34 D(0,1,n)=  -1.89688039064
n= 35 D(0,1,n)=  -0.609933452609
n= 36 D(0,1,n)=  1.51955598581
n= 37 D(0,1,n)=  -2.15632273906
n= 38 D(0,1,n)=  -0.162798012996
n= 39 D(0,1,n)=  -4.91430576665
n= 40 D(0,1,n)=  0.0142074207182
n= 41 D(0,1,n)=  -1.13997716993
n= 42 D(0,1,n)=  -0.0930863866749
n= 43 D(0,1,n)=  -0.761910018119
n= 44 D(0,1,n)=  -0.251817615328
n= 45 D(0,1,n)=  1.05052775243
n= 46 D(0,1,n)=  4.54116161258
n= 47 D(0,1,n)=  1.99984409984
n= 48 D(0,1,n)=  -2.36844764957
n= 49 D(0,1,n)=  -0.986960920208
n= 50 D(0,1,n)=  -0.204432368112
n= 51 D(0,1,n)=  4.58859119116
n= 52 D(0,1,n)=  -2.45743165797
n= 53 D(0,1,n)=  1.19435558738
n= 54 D(0,1,n)=  11.0441508877
n= 55 D(0,1,n)=  4.02722910201
n= 56 D(0,1,n)=  4.6610062221
n= 57 D(0,1,n)=  -0.328407722662
n= 58 D(0,1,n)=  0.277001295976
n= 59 D(0,1,n)=  -0.721137796662
n= 60 D(0,1,n)=  -3.01776421852
n= 61 D(0,1,n)=  3.37693651102
n= 62 D(0,1,n)=  -3.67453447245
n= 63 D(0,1,n)=  -0.158937466045
n= 64 D(0,1,n)=  -0.0814511686209
n= 65 D(0,1,n)=  -0.022145070001
n= 66 D(0,1,n)=  -1.76122734343
n= 67 D(0,1,n)=  -5.22411883103
n= 68 D(0,1,n)=  1.10592579321
n= 69 D(0,1,n)=  -8.31376229525
n= 70 D(0,1,n)=  -0.495763546345
n= 71 D(0,1,n)=  -2.76608678522
n= 72 D(0,1,n)=  -0.10404127928
n= 73 D(0,1,n)=  0.0236678761261
n= 74 D(0,1,n)=  0.144441158452
n= 75 D(0,1,n)=  -0.0441804631244
n= 76 D(0,1,n)=  -0.111207651326
n= 77 D(0,1,n)=  0.0780966594218
v=  [0.00013992247587988984, -7.988325852995441e-05, -0.00012399764065886121, -0.00051289814414879741, -9.0539791085606549e-05, -7.2963895718985731e-05, 0.00048382937097345239, 0.00088719189184665464, -0.00042665458523929002, 0.00094060616379343072, -0.00040396383646534092, -0.0004048312511249833, -0.00039796586729836931, -0.00033079217465905388, 0.00014807690237328113, -0.00024827126451340391, 1.1487723723151463e-06, 4.2919692371536609e-05, -3.6400055124160692e-05, -0.00042022766980666354, -0.00022258289727358424, -0.00012550728076422113, -0.00033048521547838854, 0.00014922555707480624, -2.6516304431110395e-05, -0.00050948091132142195, 0.00040058773576580895, -9.7772226576261522e-05, 1.4096704190915036e-05, -0.00069041757313174912, -0.00015002841282002545, -9.7362983093000812e-05, 0.00032929519685230893, -0.00019776259682616524, 0.00062989505597690974, -0.00079381820912469928, -0.0039967226925723574, 0.0036781008493469505, 0.0012372111244124628, 8.7552028088226086e-05, -0.00066016099804838484, 0.00052887568191415995, 0.0024593007726378142, -0.0016671472523469069, 0.00024771435631951275, -0.0010701603638355777, -0.00056768385494522663, 0.0011871748115598317, 0.0010643756771793382, 0.00048375056565252761, -0.00030051698164816029, 0.00025506500955106394, -0.00018790684862090125, -0.00039542860017927051, -0.00035347318139840913, -0.00013417043227426778, 0.00028996600385561478, -0.00017829836508503682, 0.0036409941871168518, 0.0026658730098990122, -0.00042341305810707951, -0.00011948982024224338, -0.00022255154146195191, -0.00048167585776077093, -0.00030006566604686303, -8.6502976706317989e-05, 0.0004573706145862787, 0.00015507818307754283, 0.00021677629892321345, 0.0010752303781925039, 0.00038345418593896109, -0.00052265359452395826, 9.407925952270143e-05, 0.00044345552789415806, 0.00017061494102520449, -0.00099591113403736317, 0.00019987398974060695, 0.00074249912321837656]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999750
Pold_max = 1.9998425
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9998425
den_err = 1.9992349
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999890
Pold_max = 1.9999750
den_err = 1.9999131
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999976
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999901
Pold_max = 1.9999890
den_err = 1.9999976
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999965
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999902
Pold_max = 1.9999901
den_err = 1.9999965
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999779
Pold_max = 1.9999997
den_err = 0.39999930
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999079
Pold_max = 1.6005179
den_err = 0.31999313
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9424277
Pold_max = 1.4772013
den_err = 0.25597960
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6789835
Pold_max = 1.4101651
den_err = 0.19175187
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6496633
Pold_max = 1.3641819
den_err = 0.12916979
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.6296602
Pold_max = 1.3166734
den_err = 0.10406668
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.6158614
Pold_max = 1.3388455
den_err = 0.083571660
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.6062617
Pold_max = 1.3970084
den_err = 0.067026973
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5995190
Pold_max = 1.4407790
den_err = 0.053728684
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5947362
Pold_max = 1.4738755
den_err = 0.043059625
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5913115
Pold_max = 1.4990042
den_err = 0.034507342
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5888375
Pold_max = 1.5181506
den_err = 0.027654665
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5870358
Pold_max = 1.5327828
den_err = 0.022164833
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5857135
Pold_max = 1.5439937
den_err = 0.017767071
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5847357
Pold_max = 1.5526022
den_err = 0.014244094
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5840072
Pold_max = 1.5592244
den_err = 0.011421728
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5834601
Pold_max = 1.5643267
den_err = 0.0091604379
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5830455
Pold_max = 1.5682628
den_err = 0.0073484737
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5827281
Pold_max = 1.5713022
den_err = 0.0061401902
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5824823
Pold_max = 1.5736509
den_err = 0.0052983848
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5822894
Pold_max = 1.5754663
den_err = 0.0045676003
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5821357
Pold_max = 1.5768695
den_err = 0.0039364492
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5820109
Pold_max = 1.5779535
den_err = 0.0033933128
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5819079
Pold_max = 1.5787899
den_err = 0.0029270573
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5818210
Pold_max = 1.5794341
den_err = 0.0025274106
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5817464
Pold_max = 1.5799289
den_err = 0.0021851293
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5816809
Pold_max = 1.5803073
den_err = 0.0018920386
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5816224
Pold_max = 1.5805951
den_err = 0.0016409981
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5815694
Pold_max = 1.5808123
den_err = 0.0014258280
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5815206
Pold_max = 1.5809743
den_err = 0.0012412159
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5814753
Pold_max = 1.5810933
den_err = 0.0010826180
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5814327
Pold_max = 1.5811788
den_err = 0.00094616284
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5813924
Pold_max = 1.5812381
den_err = 0.00082856038
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5813541
Pold_max = 1.5812770
den_err = 0.00072702010
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5813175
Pold_max = 1.5813001
den_err = 0.00063917791
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5812825
Pold_max = 1.5813109
den_err = 0.00056303231
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5812490
Pold_max = 1.5813122
den_err = 0.00049688895
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5812168
Pold_max = 1.5813063
den_err = 0.00043931317
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5811859
Pold_max = 1.5812948
den_err = 0.00038908947
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5811562
Pold_max = 1.5812792
den_err = 0.00034518702
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5811278
Pold_max = 1.5812605
den_err = 0.00030673066
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5811005
Pold_max = 1.5812397
den_err = 0.00027297627
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5810743
Pold_max = 1.5812173
den_err = 0.00024329019
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5810492
Pold_max = 1.5811939
den_err = 0.00021713184
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5810252
Pold_max = 1.5811700
den_err = 0.00019403919
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5810023
Pold_max = 1.5811458
den_err = 0.00017361654
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5809804
Pold_max = 1.5811217
den_err = 0.00015564184
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5809595
Pold_max = 1.5810978
den_err = 0.00014154695
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5809395
Pold_max = 1.5810743
den_err = 0.00012874760
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5809205
Pold_max = 1.5810514
den_err = 0.00011712196
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5809024
Pold_max = 1.5810290
den_err = 0.00010656005
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5808852
Pold_max = 1.5810073
den_err = 9.6962530e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5808689
Pold_max = 1.5809863
den_err = 8.8239645e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5808534
Pold_max = 1.5809661
den_err = 8.0310228e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5808386
Pold_max = 1.5809467
den_err = 7.3100864e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5808247
Pold_max = 1.5809280
den_err = 6.6545110e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5808114
Pold_max = 1.5809101
den_err = 6.0582811e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5807989
Pold_max = 1.5808930
den_err = 5.5159478e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5807871
Pold_max = 1.5808767
den_err = 5.0225737e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5807758
Pold_max = 1.5808612
den_err = 4.5736832e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5807652
Pold_max = 1.5808463
den_err = 4.1652176e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5807552
Pold_max = 1.5808322
den_err = 3.7934955e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5807458
Pold_max = 1.5808188
den_err = 3.4551766e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5807369
Pold_max = 1.5808061
den_err = 3.1472288e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5807284
Pold_max = 1.5807940
den_err = 2.8894455e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5807205
Pold_max = 1.5807826
den_err = 2.7228300e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5807130
Pold_max = 1.5807718
den_err = 2.5658613e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5807060
Pold_max = 1.5807615
den_err = 2.4179615e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5806994
Pold_max = 1.5807518
den_err = 2.2785922e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5806931
Pold_max = 1.5807427
den_err = 2.1472514e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5806873
Pold_max = 1.5807340
den_err = 2.0234693e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5806817
Pold_max = 1.5807258
den_err = 1.9068063e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5806765
Pold_max = 1.5807181
den_err = 1.7968501e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5806717
Pold_max = 1.5807108
den_err = 1.6932136e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5806671
Pold_max = 1.5807040
den_err = 1.5955329e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5806628
Pold_max = 1.5806975
den_err = 1.5034659e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5806587
Pold_max = 1.5806914
den_err = 1.4166906e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5806549
Pold_max = 1.5806857
den_err = 1.3349039e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5806513
Pold_max = 1.5806803
den_err = 1.2578201e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5806480
Pold_max = 1.5806752
den_err = 1.1851702e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5806449
Pold_max = 1.5806704
den_err = 1.1167004e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5806419
Pold_max = 1.5806660
den_err = 1.0521716e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5806392
Pold_max = 1.5806617
den_err = 9.9135831e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9890000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.86200
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3690000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.10978
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3540000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.456
actual force: n=  0 MOL[i].f[n]=  0.154645300402
all forces: n= 

s=  0 force(s,n)=  (0.154645300402-0j)
s=  1 force(s,n)=  (0.14965720925-0j)
actual force: n=  1 MOL[i].f[n]=  0.0524034804205
all forces: n= 

s=  0 force(s,n)=  (0.0524034804205-0j)
s=  1 force(s,n)=  (0.0546637130673-0j)
actual force: n=  2 MOL[i].f[n]=  0.0256082252886
all forces: n= 

s=  0 force(s,n)=  (0.0256082252886-0j)
s=  1 force(s,n)=  (0.0382827576714-0j)
actual force: n=  3 MOL[i].f[n]=  0.0641633940611
all forces: n= 

s=  0 force(s,n)=  (0.0641633940611-0j)
s=  1 force(s,n)=  (0.0734072815594-0j)
actual force: n=  4 MOL[i].f[n]=  0.0758988250913
all forces: n= 

s=  0 force(s,n)=  (0.0758988250913-0j)
s=  1 force(s,n)=  (0.0735364652559-0j)
actual force: n=  5 MOL[i].f[n]=  0.122189935691
all forces: n= 

s=  0 force(s,n)=  (0.122189935691-0j)
s=  1 force(s,n)=  (0.122414104098-0j)
actual force: n=  6 MOL[i].f[n]=  0.101611652232
all forces: n= 

s=  0 force(s,n)=  (0.101611652232-0j)
s=  1 force(s,n)=  (0.0518198543143-0j)
actual force: n=  7 MOL[i].f[n]=  0.00169216580107
all forces: n= 

s=  0 force(s,n)=  (0.00169216580107-0j)
s=  1 force(s,n)=  (0.0186853428039-0j)
actual force: n=  8 MOL[i].f[n]=  -0.00177006494987
all forces: n= 

s=  0 force(s,n)=  (-0.00177006494987-0j)
s=  1 force(s,n)=  (0.0178146970311-0j)
actual force: n=  9 MOL[i].f[n]=  -0.106440378586
all forces: n= 

s=  0 force(s,n)=  (-0.106440378586-0j)
s=  1 force(s,n)=  (-0.0958209983526-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0781145666601
all forces: n= 

s=  0 force(s,n)=  (-0.0781145666601-0j)
s=  1 force(s,n)=  (-0.0918364573281-0j)
actual force: n=  11 MOL[i].f[n]=  -0.180835814354
all forces: n= 

s=  0 force(s,n)=  (-0.180835814354-0j)
s=  1 force(s,n)=  (-0.197419462783-0j)
actual force: n=  12 MOL[i].f[n]=  -0.149926101185
all forces: n= 

s=  0 force(s,n)=  (-0.149926101185-0j)
s=  1 force(s,n)=  (-0.159317266359-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0631708882609
all forces: n= 

s=  0 force(s,n)=  (-0.0631708882609-0j)
s=  1 force(s,n)=  (-0.0670596711677-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0355144079945
all forces: n= 

s=  0 force(s,n)=  (-0.0355144079945-0j)
s=  1 force(s,n)=  (-0.030393238534-0j)
actual force: n=  15 MOL[i].f[n]=  0.126060270011
all forces: n= 

s=  0 force(s,n)=  (0.126060270011-0j)
s=  1 force(s,n)=  (0.132065931733-0j)
actual force: n=  16 MOL[i].f[n]=  0.0503749154661
all forces: n= 

s=  0 force(s,n)=  (0.0503749154661-0j)
s=  1 force(s,n)=  (0.0498323730073-0j)
actual force: n=  17 MOL[i].f[n]=  0.0230605524213
all forces: n= 

s=  0 force(s,n)=  (0.0230605524213-0j)
s=  1 force(s,n)=  (0.0126087411017-0j)
actual force: n=  18 MOL[i].f[n]=  -0.154333004111
all forces: n= 

s=  0 force(s,n)=  (-0.154333004111-0j)
s=  1 force(s,n)=  (-0.154686283403-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0604889259255
all forces: n= 

s=  0 force(s,n)=  (-0.0604889259255-0j)
s=  1 force(s,n)=  (-0.0590888173329-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0335921603492
all forces: n= 

s=  0 force(s,n)=  (-0.0335921603492-0j)
s=  1 force(s,n)=  (-0.0330266836184-0j)
actual force: n=  21 MOL[i].f[n]=  -0.011655624093
all forces: n= 

s=  0 force(s,n)=  (-0.011655624093-0j)
s=  1 force(s,n)=  (-0.0138955982938-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0338427520669
all forces: n= 

s=  0 force(s,n)=  (-0.0338427520669-0j)
s=  1 force(s,n)=  (-0.0342713482639-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0990575140702
all forces: n= 

s=  0 force(s,n)=  (-0.0990575140702-0j)
s=  1 force(s,n)=  (-0.0985121836069-0j)
actual force: n=  24 MOL[i].f[n]=  0.0563622049223
all forces: n= 

s=  0 force(s,n)=  (0.0563622049223-0j)
s=  1 force(s,n)=  (0.055710964122-0j)
actual force: n=  25 MOL[i].f[n]=  0.0159936267884
all forces: n= 

s=  0 force(s,n)=  (0.0159936267884-0j)
s=  1 force(s,n)=  (0.0181493800249-0j)
actual force: n=  26 MOL[i].f[n]=  0.0143754050509
all forces: n= 

s=  0 force(s,n)=  (0.0143754050509-0j)
s=  1 force(s,n)=  (0.0155103299739-0j)
actual force: n=  27 MOL[i].f[n]=  0.0151530876891
all forces: n= 

s=  0 force(s,n)=  (0.0151530876891-0j)
s=  1 force(s,n)=  (0.0148163070147-0j)
actual force: n=  28 MOL[i].f[n]=  0.0288659908716
all forces: n= 

s=  0 force(s,n)=  (0.0288659908716-0j)
s=  1 force(s,n)=  (0.0292721384345-0j)
actual force: n=  29 MOL[i].f[n]=  0.0891700185563
all forces: n= 

s=  0 force(s,n)=  (0.0891700185563-0j)
s=  1 force(s,n)=  (0.0884010724057-0j)
actual force: n=  30 MOL[i].f[n]=  0.025058005149
all forces: n= 

s=  0 force(s,n)=  (0.025058005149-0j)
s=  1 force(s,n)=  (0.0255664031153-0j)
actual force: n=  31 MOL[i].f[n]=  0.00116502542509
all forces: n= 

s=  0 force(s,n)=  (0.00116502542509-0j)
s=  1 force(s,n)=  (0.000210011040282-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0278608795455
all forces: n= 

s=  0 force(s,n)=  (-0.0278608795455-0j)
s=  1 force(s,n)=  (-0.0277310961441-0j)
actual force: n=  33 MOL[i].f[n]=  -0.133867492974
all forces: n= 

s=  0 force(s,n)=  (-0.133867492974-0j)
s=  1 force(s,n)=  (-0.0414159024151-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0366108413976
all forces: n= 

s=  0 force(s,n)=  (-0.0366108413976-0j)
s=  1 force(s,n)=  (-0.0862848374001-0j)
actual force: n=  35 MOL[i].f[n]=  0.135799758046
all forces: n= 

s=  0 force(s,n)=  (0.135799758046-0j)
s=  1 force(s,n)=  (0.224013880506-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0154185442428
all forces: n= 

s=  0 force(s,n)=  (-0.0154185442428-0j)
s=  1 force(s,n)=  (-0.0250295524095-0j)
actual force: n=  37 MOL[i].f[n]=  0.042330669274
all forces: n= 

s=  0 force(s,n)=  (0.042330669274-0j)
s=  1 force(s,n)=  (0.0418866990229-0j)
actual force: n=  38 MOL[i].f[n]=  -0.00266002614879
all forces: n= 

s=  0 force(s,n)=  (-0.00266002614879-0j)
s=  1 force(s,n)=  (-0.00432797155378-0j)
actual force: n=  39 MOL[i].f[n]=  0.222743041086
all forces: n= 

s=  0 force(s,n)=  (0.222743041086-0j)
s=  1 force(s,n)=  (0.109221193365-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0855568066742
all forces: n= 

s=  0 force(s,n)=  (-0.0855568066742-0j)
s=  1 force(s,n)=  (-0.0297794033816-0j)
actual force: n=  41 MOL[i].f[n]=  -0.189752784948
all forces: n= 

s=  0 force(s,n)=  (-0.189752784948-0j)
s=  1 force(s,n)=  (-0.242865263311-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0587328252036
all forces: n= 

s=  0 force(s,n)=  (-0.0587328252036-0j)
s=  1 force(s,n)=  (-0.0430502361284-0j)
actual force: n=  43 MOL[i].f[n]=  0.0876413543
all forces: n= 

s=  0 force(s,n)=  (0.0876413543-0j)
s=  1 force(s,n)=  (0.0774046174741-0j)
actual force: n=  44 MOL[i].f[n]=  0.0301735478445
all forces: n= 

s=  0 force(s,n)=  (0.0301735478445-0j)
s=  1 force(s,n)=  (0.0222750320519-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0995565863313
all forces: n= 

s=  0 force(s,n)=  (-0.0995565863313-0j)
s=  1 force(s,n)=  (-0.020404811891-0j)
actual force: n=  46 MOL[i].f[n]=  -0.00085104723808
all forces: n= 

s=  0 force(s,n)=  (-0.00085104723808-0j)
s=  1 force(s,n)=  (-0.0215943996372-0j)
actual force: n=  47 MOL[i].f[n]=  0.046914261475
all forces: n= 

s=  0 force(s,n)=  (0.046914261475-0j)
s=  1 force(s,n)=  (-0.0238299665745-0j)
actual force: n=  48 MOL[i].f[n]=  0.00422324309435
all forces: n= 

s=  0 force(s,n)=  (0.00422324309435-0j)
s=  1 force(s,n)=  (-0.0399461944007-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00574877346529
all forces: n= 

s=  0 force(s,n)=  (-0.00574877346529-0j)
s=  1 force(s,n)=  (-0.0108735700574-0j)
actual force: n=  50 MOL[i].f[n]=  0.109913863102
all forces: n= 

s=  0 force(s,n)=  (0.109913863102-0j)
s=  1 force(s,n)=  (0.106774421875-0j)
actual force: n=  51 MOL[i].f[n]=  0.00483562594054
all forces: n= 

s=  0 force(s,n)=  (0.00483562594054-0j)
s=  1 force(s,n)=  (0.000921027196752-0j)
actual force: n=  52 MOL[i].f[n]=  0.0280193806588
all forces: n= 

s=  0 force(s,n)=  (0.0280193806588-0j)
s=  1 force(s,n)=  (0.0502997901903-0j)
actual force: n=  53 MOL[i].f[n]=  0.113709221689
all forces: n= 

s=  0 force(s,n)=  (0.113709221689-0j)
s=  1 force(s,n)=  (0.176553402151-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0764845713036
all forces: n= 

s=  0 force(s,n)=  (-0.0764845713036-0j)
s=  1 force(s,n)=  (-0.0648183827322-0j)
actual force: n=  55 MOL[i].f[n]=  0.026562676607
all forces: n= 

s=  0 force(s,n)=  (0.026562676607-0j)
s=  1 force(s,n)=  (0.0111355698475-0j)
actual force: n=  56 MOL[i].f[n]=  0.00359611784736
all forces: n= 

s=  0 force(s,n)=  (0.00359611784736-0j)
s=  1 force(s,n)=  (-0.0337315416827-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0467966370688
all forces: n= 

s=  0 force(s,n)=  (-0.0467966370688-0j)
s=  1 force(s,n)=  (-0.0467741848312-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0151983905595
all forces: n= 

s=  0 force(s,n)=  (-0.0151983905595-0j)
s=  1 force(s,n)=  (-0.0117798389493-0j)
actual force: n=  59 MOL[i].f[n]=  -0.152658134708
all forces: n= 

s=  0 force(s,n)=  (-0.152658134708-0j)
s=  1 force(s,n)=  (-0.153711844739-0j)
actual force: n=  60 MOL[i].f[n]=  0.0959279967357
all forces: n= 

s=  0 force(s,n)=  (0.0959279967357-0j)
s=  1 force(s,n)=  (0.143900050587-0j)
actual force: n=  61 MOL[i].f[n]=  0.00722275867108
all forces: n= 

s=  0 force(s,n)=  (0.00722275867108-0j)
s=  1 force(s,n)=  (0.0181282364244-0j)
actual force: n=  62 MOL[i].f[n]=  -0.00654457430944
all forces: n= 

s=  0 force(s,n)=  (-0.00654457430944-0j)
s=  1 force(s,n)=  (-0.0172332709226-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0238687417556
all forces: n= 

s=  0 force(s,n)=  (-0.0238687417556-0j)
s=  1 force(s,n)=  (-0.0243546500707-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00984622298978
all forces: n= 

s=  0 force(s,n)=  (-0.00984622298978-0j)
s=  1 force(s,n)=  (-0.00665875581968-0j)
actual force: n=  65 MOL[i].f[n]=  0.00358889893343
all forces: n= 

s=  0 force(s,n)=  (0.00358889893343-0j)
s=  1 force(s,n)=  (0.0016362482505-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0488645011593
all forces: n= 

s=  0 force(s,n)=  (-0.0488645011593-0j)
s=  1 force(s,n)=  (-0.0815153769439-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0249466286269
all forces: n= 

s=  0 force(s,n)=  (-0.0249466286269-0j)
s=  1 force(s,n)=  (-0.018374011291-0j)
actual force: n=  68 MOL[i].f[n]=  0.0325440772865
all forces: n= 

s=  0 force(s,n)=  (0.0325440772865-0j)
s=  1 force(s,n)=  (0.0564549173917-0j)
actual force: n=  69 MOL[i].f[n]=  0.0424813157028
all forces: n= 

s=  0 force(s,n)=  (0.0424813157028-0j)
s=  1 force(s,n)=  (0.0411173594012-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00708367116814
all forces: n= 

s=  0 force(s,n)=  (-0.00708367116814-0j)
s=  1 force(s,n)=  (-0.00544984722407-0j)
actual force: n=  71 MOL[i].f[n]=  0.00675454607802
all forces: n= 

s=  0 force(s,n)=  (0.00675454607802-0j)
s=  1 force(s,n)=  (0.00455808747981-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00477476036964
all forces: n= 

s=  0 force(s,n)=  (-0.00477476036964-0j)
s=  1 force(s,n)=  (-0.00428582252645-0j)
actual force: n=  73 MOL[i].f[n]=  0.000950032401538
all forces: n= 

s=  0 force(s,n)=  (0.000950032401538-0j)
s=  1 force(s,n)=  (0.000644095740946-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0147928047803
all forces: n= 

s=  0 force(s,n)=  (-0.0147928047803-0j)
s=  1 force(s,n)=  (-0.0142580169904-0j)
actual force: n=  75 MOL[i].f[n]=  0.0174546313586
all forces: n= 

s=  0 force(s,n)=  (0.0174546313586-0j)
s=  1 force(s,n)=  (0.0171116790982-0j)
actual force: n=  76 MOL[i].f[n]=  0.00233861325662
all forces: n= 

s=  0 force(s,n)=  (0.00233861325662-0j)
s=  1 force(s,n)=  (-0.000797474481384-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0123592631514
all forces: n= 

s=  0 force(s,n)=  (-0.0123592631514-0j)
s=  1 force(s,n)=  (-0.0102571515276-0j)
half  4.96920500528 -11.2295691235 0.0641633940611 -113.520899345
end  4.96920500528 -10.5879351828 0.0641633940611 0.173069145304
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.96920500528 -10.5879351828 0.0641633940611
n= 0 D(0,1,n)=  -2.9160714584
n= 1 D(0,1,n)=  -2.84611614612
n= 2 D(0,1,n)=  -4.7892014645
n= 3 D(0,1,n)=  -6.48142088256
n= 4 D(0,1,n)=  -0.835419688839
n= 5 D(0,1,n)=  4.46791284402
n= 6 D(0,1,n)=  9.27255798281
n= 7 D(0,1,n)=  1.53770498649
n= 8 D(0,1,n)=  6.61640577098
n= 9 D(0,1,n)=  1.81490772604
n= 10 D(0,1,n)=  8.39589357891
n= 11 D(0,1,n)=  -0.955988683535
n= 12 D(0,1,n)=  -19.1818524036
n= 13 D(0,1,n)=  -9.02722727395
n= 14 D(0,1,n)=  -5.04758122958
n= 15 D(0,1,n)=  11.5672431339
n= 16 D(0,1,n)=  4.3778730695
n= 17 D(0,1,n)=  0.52293142017
n= 18 D(0,1,n)=  3.20349047407
n= 19 D(0,1,n)=  1.51862567046
n= 20 D(0,1,n)=  -0.500940467744
n= 21 D(0,1,n)=  -2.96480267415
n= 22 D(0,1,n)=  -1.57513871372
n= 23 D(0,1,n)=  0.131045899831
n= 24 D(0,1,n)=  -0.434024761878
n= 25 D(0,1,n)=  1.00589937633
n= 26 D(0,1,n)=  0.493023570533
n= 27 D(0,1,n)=  1.37794916028
n= 28 D(0,1,n)=  1.55005448841
n= 29 D(0,1,n)=  2.20244622169
n= 30 D(0,1,n)=  0.759272238415
n= 31 D(0,1,n)=  -0.0213805325195
n= 32 D(0,1,n)=  -0.488794159209
n= 33 D(0,1,n)=  10.07214751
n= 34 D(0,1,n)=  -1.29782715828
n= 35 D(0,1,n)=  -2.98005385007
n= 36 D(0,1,n)=  0.0441398143477
n= 37 D(0,1,n)=  -4.1517024874
n= 38 D(0,1,n)=  0.108175809996
n= 39 D(0,1,n)=  -0.877648890335
n= 40 D(0,1,n)=  8.87240955756
n= 41 D(0,1,n)=  1.88083303842
n= 42 D(0,1,n)=  -0.555560549914
n= 43 D(0,1,n)=  -1.47487280805
n= 44 D(0,1,n)=  -0.463658641511
n= 45 D(0,1,n)=  -4.40276067093
n= 46 D(0,1,n)=  -3.39713089133
n= 47 D(0,1,n)=  0.540220154086
n= 48 D(0,1,n)=  -2.64284104716
n= 49 D(0,1,n)=  2.88500528034
n= 50 D(0,1,n)=  3.69437714272
n= 51 D(0,1,n)=  5.32982796379
n= 52 D(0,1,n)=  -0.685236132133
n= 53 D(0,1,n)=  2.80119484967
n= 54 D(0,1,n)=  16.9937471593
n= 55 D(0,1,n)=  -0.442056724026
n= 56 D(0,1,n)=  2.73934999484
n= 57 D(0,1,n)=  2.64977768113
n= 58 D(0,1,n)=  -0.175745967408
n= 59 D(0,1,n)=  0.502597569664
n= 60 D(0,1,n)=  -6.43145774897
n= 61 D(0,1,n)=  5.47554370687
n= 62 D(0,1,n)=  -5.13313850608
n= 63 D(0,1,n)=  0.317066968148
n= 64 D(0,1,n)=  -1.56487675123
n= 65 D(0,1,n)=  -1.25135299719
n= 66 D(0,1,n)=  1.81877156572
n= 67 D(0,1,n)=  -7.22228293022
n= 68 D(0,1,n)=  -0.614660392458
n= 69 D(0,1,n)=  -18.335983115
n= 70 D(0,1,n)=  -0.785273112342
n= 71 D(0,1,n)=  -4.86559727314
n= 72 D(0,1,n)=  0.134068083805
n= 73 D(0,1,n)=  0.0473494032621
n= 74 D(0,1,n)=  0.0618229992894
n= 75 D(0,1,n)=  -0.130543258761
n= 76 D(0,1,n)=  -0.164071800554
n= 77 D(0,1,n)=  0.328630379127
v=  [0.00028118753548359422, -3.2013838859236495e-05, -0.00010060509356988914, -0.00045428630361518392, -2.1207894012001492e-05, 3.8653906461337446e-05, 0.0005766493666130285, 0.00088873764785815982, -0.00042827150039931143, 0.00084337523348991593, -0.00047531976442753997, -0.0005700207656257829, -0.00053492004285414421, -0.00038849738310841502, 0.00011563527660708758, -0.00013311799758248529, 4.7165142849577978e-05, 6.3984996676486692e-05, -0.0017163246425611137, -0.0010786534842658574, -0.00058823570394755302, -0.00025237949198367115, -0.00069886572897384202, -0.00092902179782632316, 0.00058698988885797518, -0.00033538926424454997, 0.00055706493608018268, 6.7170098826247189e-05, 0.00032830485484020358, 0.00028020376283918632, 0.00012272957050501324, -8.4681607078445007e-05, 2.6027747056737093e-05, -0.00030262245574485597, 0.00060121738689868174, -0.00068744478602172801, -0.0041645545294828109, 0.0041388728826880156, 0.0012082565702242016, 0.00026202906761768347, -0.00072717857250250871, 0.00038024026776676276, 0.0018199902264756007, -0.00071316552424726461, 0.00057615534796709965, -0.0011611031022537384, -0.00056846126776346681, 0.0012300299512007353, 0.0010682335162853045, 0.00047849918831281756, -0.00020011310010775994, 0.00025948224683494675, -0.00016231176446031829, -0.00029155774256092092, -0.00042334014467430392, -0.0001099060150280124, 0.00029325097792679147, -0.00068768274254856464, 0.0034755587370815851, 0.0010041794826782309, -0.00033578495598354471, -0.00011289199003646458, -0.00022852986526165469, -0.00074148863324142425, -0.00040724243092074569, -4.7437583047843824e-05, 0.00041273397415268097, 0.00013228998989786394, 0.00024650459332134186, 0.0015376422075143155, 0.00030634797373762048, -0.00044912992990808602, 4.2105688540473061e-05, 0.00045379669114303908, 9.5943180503022322e-06, -0.00080591635908417488, 0.00022532994410974971, 0.00060796775599569904]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999760
Pold_max = 1.9998353
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9998353
den_err = 1.9992376
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999896
Pold_max = 1.9999760
den_err = 1.9999191
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999975
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999898
Pold_max = 1.9999896
den_err = 1.9999975
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999964
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999899
Pold_max = 1.9999898
den_err = 1.9999964
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999775
Pold_max = 1.9999997
den_err = 0.39999928
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999152
Pold_max = 1.6005275
den_err = 0.31999287
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9444061
Pold_max = 1.4749190
den_err = 0.25598127
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6727814
Pold_max = 1.4116464
den_err = 0.19215943
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6421617
Pold_max = 1.3647531
den_err = 0.12948480
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.6214605
Pold_max = 1.3180692
den_err = 0.10417319
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.6072708
Pold_max = 1.3367496
den_err = 0.083568293
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5974532
Pold_max = 1.3936917
den_err = 0.066966303
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5905930
Pold_max = 1.4364076
den_err = 0.053639905
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5857518
Pold_max = 1.4686167
den_err = 0.042959388
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5823036
Pold_max = 1.4930120
den_err = 0.034405203
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5798266
Pold_max = 1.5115599
den_err = 0.027556019
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5780335
Pold_max = 1.5257087
den_err = 0.022072576
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5767261
Pold_max = 1.5365323
den_err = 0.017682584
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5757660
Pold_max = 1.5448325
den_err = 0.014167842
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5750561
Pold_max = 1.5512112
den_err = 0.011375482
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5745269
Pold_max = 1.5561222
den_err = 0.0091403474
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5741292
Pold_max = 1.5599090
den_err = 0.0073440809
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5738270
Pold_max = 1.5628326
den_err = 0.0061830777
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5735948
Pold_max = 1.5650919
den_err = 0.0053406348
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5734135
Pold_max = 1.5668389
den_err = 0.0046085678
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5732697
Pold_max = 1.5681901
den_err = 0.0039757350
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5731533
Pold_max = 1.5692348
den_err = 0.0034306873
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5730570
Pold_max = 1.5700418
den_err = 0.0029624069
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5729754
Pold_max = 1.5706641
den_err = 0.0025607005
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5729048
Pold_max = 1.5711426
den_err = 0.0022163776
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5728423
Pold_max = 1.5715092
den_err = 0.0019212978
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5727859
Pold_max = 1.5717883
den_err = 0.0016683427
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5727340
Pold_max = 1.5719991
den_err = 0.0014513453
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5726856
Pold_max = 1.5721565
den_err = 0.0012650001
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5726399
Pold_max = 1.5722720
den_err = 0.0011047662
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5725964
Pold_max = 1.5723547
den_err = 0.00096677186
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5725548
Pold_max = 1.5724117
den_err = 0.00084772520
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5725148
Pold_max = 1.5724487
den_err = 0.00074483252
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5724762
Pold_max = 1.5724699
den_err = 0.00065572589
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5724388
Pold_max = 1.5724789
den_err = 0.00057839949
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5724027
Pold_max = 1.5724783
den_err = 0.00051115453
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5723678
Pold_max = 1.5724704
den_err = 0.00045255186
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5723340
Pold_max = 1.5724569
den_err = 0.00040137152
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5723013
Pold_max = 1.5724391
den_err = 0.00035657840
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5722698
Pold_max = 1.5724181
den_err = 0.00031729316
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5722393
Pold_max = 1.5723947
den_err = 0.00028276775
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5722100
Pold_max = 1.5723697
den_err = 0.00025236474
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5721818
Pold_max = 1.5723436
den_err = 0.00022553999
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5721546
Pold_max = 1.5723169
den_err = 0.00020182813
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5721285
Pold_max = 1.5722899
den_err = 0.00018083029
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5721035
Pold_max = 1.5722628
den_err = 0.00016220390
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5720796
Pold_max = 1.5722360
den_err = 0.00014565408
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5720566
Pold_max = 1.5722095
den_err = 0.00013092644
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5720347
Pold_max = 1.5721835
den_err = 0.00011780100
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5720138
Pold_max = 1.5721581
den_err = 0.00010679744
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5719938
Pold_max = 1.5721334
den_err = 9.7186091e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5719747
Pold_max = 1.5721095
den_err = 8.8449928e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5719565
Pold_max = 1.5720864
den_err = 8.0507787e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5719393
Pold_max = 1.5720640
den_err = 7.3286249e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5719228
Pold_max = 1.5720425
den_err = 6.6718869e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5719072
Pold_max = 1.5720219
den_err = 6.0745484e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5718924
Pold_max = 1.5720021
den_err = 5.5311598e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5718783
Pold_max = 1.5719831
den_err = 5.0367828e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5718649
Pold_max = 1.5719649
den_err = 4.5869404e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5718522
Pold_max = 1.5719476
den_err = 4.1775730e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5718402
Pold_max = 1.5719311
den_err = 3.8049977e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5718289
Pold_max = 1.5719153
den_err = 3.4658726e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5718181
Pold_max = 1.5719003
den_err = 3.1847695e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5718080
Pold_max = 1.5718860
den_err = 2.9992698e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5717984
Pold_max = 1.5718724
den_err = 2.8246174e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5717893
Pold_max = 1.5718595
den_err = 2.6601541e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5717807
Pold_max = 1.5718473
den_err = 2.5052683e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5717726
Pold_max = 1.5718357
den_err = 2.3593897e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5717649
Pold_max = 1.5718247
den_err = 2.2219863e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5717577
Pold_max = 1.5718143
den_err = 2.0925602e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5717509
Pold_max = 1.5718044
den_err = 1.9706450e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5717445
Pold_max = 1.5717951
den_err = 1.8558030e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5717384
Pold_max = 1.5717862
den_err = 1.7476236e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5717327
Pold_max = 1.5717779
den_err = 1.6457205e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5717273
Pold_max = 1.5717700
den_err = 1.5497306e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5717223
Pold_max = 1.5717625
den_err = 1.4593123e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5717175
Pold_max = 1.5717555
den_err = 1.3741437e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5717130
Pold_max = 1.5717489
den_err = 1.2939219e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5717088
Pold_max = 1.5717426
den_err = 1.2183615e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5717048
Pold_max = 1.5717367
den_err = 1.1471933e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5717011
Pold_max = 1.5717311
den_err = 1.0801639e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5716976
Pold_max = 1.5717258
den_err = 1.0170344e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5716943
Pold_max = 1.5717209
den_err = 9.5757940e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Ground state calculations, time = 6.8330000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.60108
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.4480000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.85813
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 3.3700000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.395
actual force: n=  0 MOL[i].f[n]=  0.135906777776
all forces: n= 

s=  0 force(s,n)=  (0.135906777776-0j)
s=  1 force(s,n)=  (0.134891397285-0j)
actual force: n=  1 MOL[i].f[n]=  0.0454068088946
all forces: n= 

s=  0 force(s,n)=  (0.0454068088946-0j)
s=  1 force(s,n)=  (0.0586776517701-0j)
actual force: n=  2 MOL[i].f[n]=  0.0235432055958
all forces: n= 

s=  0 force(s,n)=  (0.0235432055958-0j)
s=  1 force(s,n)=  (0.0617351424552-0j)
actual force: n=  3 MOL[i].f[n]=  0.0886488958323
all forces: n= 

s=  0 force(s,n)=  (0.0886488958323-0j)
s=  1 force(s,n)=  (0.108029922795-0j)
actual force: n=  4 MOL[i].f[n]=  0.0784445565745
all forces: n= 

s=  0 force(s,n)=  (0.0784445565745-0j)
s=  1 force(s,n)=  (0.0751128330568-0j)
actual force: n=  5 MOL[i].f[n]=  0.110591420207
all forces: n= 

s=  0 force(s,n)=  (0.110591420207-0j)
s=  1 force(s,n)=  (0.107461716058-0j)
actual force: n=  6 MOL[i].f[n]=  0.0713844051192
all forces: n= 

s=  0 force(s,n)=  (0.0713844051192-0j)
s=  1 force(s,n)=  (0.00635174776822-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0105651842395
all forces: n= 

s=  0 force(s,n)=  (-0.0105651842395-0j)
s=  1 force(s,n)=  (0.0353160967084-0j)
actual force: n=  8 MOL[i].f[n]=  -0.00478630068202
all forces: n= 

s=  0 force(s,n)=  (-0.00478630068202-0j)
s=  1 force(s,n)=  (0.0468578017582-0j)
actual force: n=  9 MOL[i].f[n]=  -0.119842077214
all forces: n= 

s=  0 force(s,n)=  (-0.119842077214-0j)
s=  1 force(s,n)=  (-0.110418181155-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0672044004646
all forces: n= 

s=  0 force(s,n)=  (-0.0672044004646-0j)
s=  1 force(s,n)=  (-0.107929511756-0j)
actual force: n=  11 MOL[i].f[n]=  -0.150789718917
all forces: n= 

s=  0 force(s,n)=  (-0.150789718917-0j)
s=  1 force(s,n)=  (-0.192980464202-0j)
actual force: n=  12 MOL[i].f[n]=  -0.126455652698
all forces: n= 

s=  0 force(s,n)=  (-0.126455652698-0j)
s=  1 force(s,n)=  (-0.142173422264-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0591638176789
all forces: n= 

s=  0 force(s,n)=  (-0.0591638176789-0j)
s=  1 force(s,n)=  (-0.063497541148-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0462133778587
all forces: n= 

s=  0 force(s,n)=  (-0.0462133778587-0j)
s=  1 force(s,n)=  (-0.0381952058831-0j)
actual force: n=  15 MOL[i].f[n]=  0.12342483218
all forces: n= 

s=  0 force(s,n)=  (0.12342483218-0j)
s=  1 force(s,n)=  (0.129624712386-0j)
actual force: n=  16 MOL[i].f[n]=  0.0491891489833
all forces: n= 

s=  0 force(s,n)=  (0.0491891489833-0j)
s=  1 force(s,n)=  (0.0414153820838-0j)
actual force: n=  17 MOL[i].f[n]=  0.023657325766
all forces: n= 

s=  0 force(s,n)=  (0.023657325766-0j)
s=  1 force(s,n)=  (-0.0100423976441-0j)
actual force: n=  18 MOL[i].f[n]=  -0.141305772751
all forces: n= 

s=  0 force(s,n)=  (-0.141305772751-0j)
s=  1 force(s,n)=  (-0.141726721752-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0551507128122
all forces: n= 

s=  0 force(s,n)=  (-0.0551507128122-0j)
s=  1 force(s,n)=  (-0.0534279371007-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0307925130619
all forces: n= 

s=  0 force(s,n)=  (-0.0307925130619-0j)
s=  1 force(s,n)=  (-0.0302881368064-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00977779376548
all forces: n= 

s=  0 force(s,n)=  (-0.00977779376548-0j)
s=  1 force(s,n)=  (-0.0119929440682-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0291995829558
all forces: n= 

s=  0 force(s,n)=  (-0.0291995829558-0j)
s=  1 force(s,n)=  (-0.0297552082261-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0895165835255
all forces: n= 

s=  0 force(s,n)=  (-0.0895165835255-0j)
s=  1 force(s,n)=  (-0.0885899877018-0j)
actual force: n=  24 MOL[i].f[n]=  0.0559478725622
all forces: n= 

s=  0 force(s,n)=  (0.0559478725622-0j)
s=  1 force(s,n)=  (0.0534130709076-0j)
actual force: n=  25 MOL[i].f[n]=  0.0156479335946
all forces: n= 

s=  0 force(s,n)=  (0.0156479335946-0j)
s=  1 force(s,n)=  (0.019086329731-0j)
actual force: n=  26 MOL[i].f[n]=  0.0134896102294
all forces: n= 

s=  0 force(s,n)=  (0.0134896102294-0j)
s=  1 force(s,n)=  (0.0137735109336-0j)
actual force: n=  27 MOL[i].f[n]=  0.0132161158282
all forces: n= 

s=  0 force(s,n)=  (0.0132161158282-0j)
s=  1 force(s,n)=  (0.0129212895505-0j)
actual force: n=  28 MOL[i].f[n]=  0.0253608340907
all forces: n= 

s=  0 force(s,n)=  (0.0253608340907-0j)
s=  1 force(s,n)=  (0.0256807795465-0j)
actual force: n=  29 MOL[i].f[n]=  0.0841634548505
all forces: n= 

s=  0 force(s,n)=  (0.0841634548505-0j)
s=  1 force(s,n)=  (0.0837334118867-0j)
actual force: n=  30 MOL[i].f[n]=  0.0220271421761
all forces: n= 

s=  0 force(s,n)=  (0.0220271421761-0j)
s=  1 force(s,n)=  (0.0232861715174-0j)
actual force: n=  31 MOL[i].f[n]=  0.00137425000472
all forces: n= 

s=  0 force(s,n)=  (0.00137425000472-0j)
s=  1 force(s,n)=  (-0.000336199423738-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0258624674543
all forces: n= 

s=  0 force(s,n)=  (-0.0258624674543-0j)
s=  1 force(s,n)=  (-0.0260170755746-0j)
actual force: n=  33 MOL[i].f[n]=  -0.165168717909
all forces: n= 

s=  0 force(s,n)=  (-0.165168717909-0j)
s=  1 force(s,n)=  (-0.0634725417852-0j)
actual force: n=  34 MOL[i].f[n]=  0.00990697316956
all forces: n= 

s=  0 force(s,n)=  (0.00990697316956-0j)
s=  1 force(s,n)=  (-0.0375894631783-0j)
actual force: n=  35 MOL[i].f[n]=  0.187817193125
all forces: n= 

s=  0 force(s,n)=  (0.187817193125-0j)
s=  1 force(s,n)=  (0.255484765185-0j)
actual force: n=  36 MOL[i].f[n]=  0.03211437721
all forces: n= 

s=  0 force(s,n)=  (0.03211437721-0j)
s=  1 force(s,n)=  (0.0227787139512-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0353609746655
all forces: n= 

s=  0 force(s,n)=  (-0.0353609746655-0j)
s=  1 force(s,n)=  (-0.0354856219974-0j)
actual force: n=  38 MOL[i].f[n]=  -0.026484145345
all forces: n= 

s=  0 force(s,n)=  (-0.026484145345-0j)
s=  1 force(s,n)=  (-0.02712162523-0j)
actual force: n=  39 MOL[i].f[n]=  0.195919403195
all forces: n= 

s=  0 force(s,n)=  (0.195919403195-0j)
s=  1 force(s,n)=  (0.101898538008-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0652372371036
all forces: n= 

s=  0 force(s,n)=  (-0.0652372371036-0j)
s=  1 force(s,n)=  (-0.0227927268091-0j)
actual force: n=  41 MOL[i].f[n]=  -0.195842608508
all forces: n= 

s=  0 force(s,n)=  (-0.195842608508-0j)
s=  1 force(s,n)=  (-0.267142682718-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0660407937693
all forces: n= 

s=  0 force(s,n)=  (-0.0660407937693-0j)
s=  1 force(s,n)=  (-0.0583837084095-0j)
actual force: n=  43 MOL[i].f[n]=  0.0963251869436
all forces: n= 

s=  0 force(s,n)=  (0.0963251869436-0j)
s=  1 force(s,n)=  (0.0974348953377-0j)
actual force: n=  44 MOL[i].f[n]=  0.0307211736881
all forces: n= 

s=  0 force(s,n)=  (0.0307211736881-0j)
s=  1 force(s,n)=  (0.0317158401144-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0313562832279
all forces: n= 

s=  0 force(s,n)=  (-0.0313562832279-0j)
s=  1 force(s,n)=  (-0.00311749689772-0j)
actual force: n=  46 MOL[i].f[n]=  -0.00202531952045
all forces: n= 

s=  0 force(s,n)=  (-0.00202531952045-0j)
s=  1 force(s,n)=  (-0.0229726851943-0j)
actual force: n=  47 MOL[i].f[n]=  -0.00501629946659
all forces: n= 

s=  0 force(s,n)=  (-0.00501629946659-0j)
s=  1 force(s,n)=  (-0.0445816948274-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0626164689741
all forces: n= 

s=  0 force(s,n)=  (-0.0626164689741-0j)
s=  1 force(s,n)=  (-0.0540561158264-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0161193444132
all forces: n= 

s=  0 force(s,n)=  (-0.0161193444132-0j)
s=  1 force(s,n)=  (-0.010232268148-0j)
actual force: n=  50 MOL[i].f[n]=  0.124237810945
all forces: n= 

s=  0 force(s,n)=  (0.124237810945-0j)
s=  1 force(s,n)=  (0.11544601312-0j)
actual force: n=  51 MOL[i].f[n]=  -0.00794922198202
all forces: n= 

s=  0 force(s,n)=  (-0.00794922198202-0j)
s=  1 force(s,n)=  (0.00608505687691-0j)
actual force: n=  52 MOL[i].f[n]=  0.032311616182
all forces: n= 

s=  0 force(s,n)=  (0.032311616182-0j)
s=  1 force(s,n)=  (0.043942302553-0j)
actual force: n=  53 MOL[i].f[n]=  0.141513699034
all forces: n= 

s=  0 force(s,n)=  (0.141513699034-0j)
s=  1 force(s,n)=  (0.169110154137-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0325162940544
all forces: n= 

s=  0 force(s,n)=  (-0.0325162940544-0j)
s=  1 force(s,n)=  (-0.0384013959599-0j)
actual force: n=  55 MOL[i].f[n]=  0.0310349448067
all forces: n= 

s=  0 force(s,n)=  (0.0310349448067-0j)
s=  1 force(s,n)=  (0.0134499284448-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0067039845095
all forces: n= 

s=  0 force(s,n)=  (-0.0067039845095-0j)
s=  1 force(s,n)=  (-0.0271564077301-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0478526545523
all forces: n= 

s=  0 force(s,n)=  (-0.0478526545523-0j)
s=  1 force(s,n)=  (-0.0465631274105-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0125999613022
all forces: n= 

s=  0 force(s,n)=  (-0.0125999613022-0j)
s=  1 force(s,n)=  (-0.012675049372-0j)
actual force: n=  59 MOL[i].f[n]=  -0.154046234173
all forces: n= 

s=  0 force(s,n)=  (-0.154046234173-0j)
s=  1 force(s,n)=  (-0.154646656183-0j)
actual force: n=  60 MOL[i].f[n]=  0.125001247157
all forces: n= 

s=  0 force(s,n)=  (0.125001247157-0j)
s=  1 force(s,n)=  (0.11485686639-0j)
actual force: n=  61 MOL[i].f[n]=  0.0152552018591
all forces: n= 

s=  0 force(s,n)=  (0.0152552018591-0j)
s=  1 force(s,n)=  (0.0186405699519-0j)
actual force: n=  62 MOL[i].f[n]=  -0.000588952243764
all forces: n= 

s=  0 force(s,n)=  (-0.000588952243764-0j)
s=  1 force(s,n)=  (0.00115518453986-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0116122445644
all forces: n= 

s=  0 force(s,n)=  (-0.0116122445644-0j)
s=  1 force(s,n)=  (-0.012028308276-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00629182450119
all forces: n= 

s=  0 force(s,n)=  (-0.00629182450119-0j)
s=  1 force(s,n)=  (-0.00580564621234-0j)
actual force: n=  65 MOL[i].f[n]=  0.00494711747865
all forces: n= 

s=  0 force(s,n)=  (0.00494711747865-0j)
s=  1 force(s,n)=  (0.00365989678699-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0837059513484
all forces: n= 

s=  0 force(s,n)=  (-0.0837059513484-0j)
s=  1 force(s,n)=  (-0.0741144789202-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0332655772759
all forces: n= 

s=  0 force(s,n)=  (-0.0332655772759-0j)
s=  1 force(s,n)=  (-0.019557173885-0j)
actual force: n=  68 MOL[i].f[n]=  0.0312641603882
all forces: n= 

s=  0 force(s,n)=  (0.0312641603882-0j)
s=  1 force(s,n)=  (0.056987087453-0j)
actual force: n=  69 MOL[i].f[n]=  0.0207205037836
all forces: n= 

s=  0 force(s,n)=  (0.0207205037836-0j)
s=  1 force(s,n)=  (0.0204931378422-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00857415688448
all forces: n= 

s=  0 force(s,n)=  (-0.00857415688448-0j)
s=  1 force(s,n)=  (-0.00685126475105-0j)
actual force: n=  71 MOL[i].f[n]=  0.00304351688338
all forces: n= 

s=  0 force(s,n)=  (0.00304351688338-0j)
s=  1 force(s,n)=  (0.00139406114861-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00660652779479
all forces: n= 

s=  0 force(s,n)=  (-0.00660652779479-0j)
s=  1 force(s,n)=  (-0.00650945917116-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00111831599387
all forces: n= 

s=  0 force(s,n)=  (-0.00111831599387-0j)
s=  1 force(s,n)=  (-0.000872514741888-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0204932014018
all forces: n= 

s=  0 force(s,n)=  (-0.0204932014018-0j)
s=  1 force(s,n)=  (-0.0204261865701-0j)
actual force: n=  75 MOL[i].f[n]=  0.0284948817852
all forces: n= 

s=  0 force(s,n)=  (0.0284948817852-0j)
s=  1 force(s,n)=  (0.0283272766161-0j)
actual force: n=  76 MOL[i].f[n]=  0.00161895470817
all forces: n= 

s=  0 force(s,n)=  (0.00161895470817-0j)
s=  1 force(s,n)=  (0.0010240427604-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0218533010439
all forces: n= 

s=  0 force(s,n)=  (-0.0218533010439-0j)
s=  1 force(s,n)=  (-0.0213260645063-0j)
half  4.9601192792 -9.94630124223 0.0886488958323 -113.52603178
end  4.9601192792 -9.0598122839 0.0886488958323 0.178288233162
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.9601192792 -9.0598122839 0.0886488958323
n= 0 D(0,1,n)=  -5.73453705141
n= 1 D(0,1,n)=  -4.46025917261
n= 2 D(0,1,n)=  -6.3841558664
n= 3 D(0,1,n)=  -3.58288124308
n= 4 D(0,1,n)=  0.048913052716
n= 5 D(0,1,n)=  5.03135657294
n= 6 D(0,1,n)=  15.9629304495
n= 7 D(0,1,n)=  0.720490351487
n= 8 D(0,1,n)=  1.49741315947
n= 9 D(0,1,n)=  -5.59279678581
n= 10 D(0,1,n)=  9.84924066782
n= 11 D(0,1,n)=  -0.203633995409
n= 12 D(0,1,n)=  -5.1517851283
n= 13 D(0,1,n)=  -19.1095332165
n= 14 D(0,1,n)=  -5.93305528035
n= 15 D(0,1,n)=  9.64147666203
n= 16 D(0,1,n)=  11.7845026198
n= 17 D(0,1,n)=  -3.30190696236
n= 18 D(0,1,n)=  4.41893487056
n= 19 D(0,1,n)=  2.07552477459
n= 20 D(0,1,n)=  -1.0049425522
n= 21 D(0,1,n)=  -4.13181629377
n= 22 D(0,1,n)=  -2.2317920993
n= 23 D(0,1,n)=  -0.115443395778
n= 24 D(0,1,n)=  -1.33873232787
n= 25 D(0,1,n)=  1.72166193552
n= 26 D(0,1,n)=  0.465068929332
n= 27 D(0,1,n)=  -0.506166706953
n= 28 D(0,1,n)=  2.40257380257
n= 29 D(0,1,n)=  3.87520714546
n= 30 D(0,1,n)=  0.0345060942303
n= 31 D(0,1,n)=  0.121694698079
n= 32 D(0,1,n)=  0.671216239511
n= 33 D(0,1,n)=  -7.30197230372
n= 34 D(0,1,n)=  -3.79597637089
n= 35 D(0,1,n)=  4.65540968552
n= 36 D(0,1,n)=  3.2956158549
n= 37 D(0,1,n)=  -5.57240859504
n= 38 D(0,1,n)=  -2.37861010304
n= 39 D(0,1,n)=  4.35098585483
n= 40 D(0,1,n)=  2.13514611218
n= 41 D(0,1,n)=  8.72033124145
n= 42 D(0,1,n)=  0.96188284767
n= 43 D(0,1,n)=  1.12505870258
n= 44 D(0,1,n)=  0.757947940743
n= 45 D(0,1,n)=  -9.24950975488
n= 46 D(0,1,n)=  5.46700897851
n= 47 D(0,1,n)=  -9.67480124548
n= 48 D(0,1,n)=  0.0240949939617
n= 49 D(0,1,n)=  2.71390113153
n= 50 D(0,1,n)=  3.20536795946
n= 51 D(0,1,n)=  4.08366713892
n= 52 D(0,1,n)=  -0.220088983288
n= 53 D(0,1,n)=  2.85705910004
n= 54 D(0,1,n)=  -17.1897636032
n= 55 D(0,1,n)=  -8.78275460687
n= 56 D(0,1,n)=  -15.3179733898
n= 57 D(0,1,n)=  6.38767091314
n= 58 D(0,1,n)=  -2.98261368384
n= 59 D(0,1,n)=  7.22921773811
n= 60 D(0,1,n)=  1.16719674331
n= 61 D(0,1,n)=  4.64855007631
n= 62 D(0,1,n)=  4.63981458027
n= 63 D(0,1,n)=  -3.9963477454
n= 64 D(0,1,n)=  -0.775836770211
n= 65 D(0,1,n)=  -2.2924612688
n= 66 D(0,1,n)=  -5.28985239014
n= 67 D(0,1,n)=  -0.4817394745
n= 68 D(0,1,n)=  -0.29892546146
n= 69 D(0,1,n)=  17.9221055299
n= 70 D(0,1,n)=  3.30608608672
n= 71 D(0,1,n)=  3.32006144663
n= 72 D(0,1,n)=  0.062552992602
n= 73 D(0,1,n)=  0.0104006960797
n= 74 D(0,1,n)=  0.0353939201547
n= 75 D(0,1,n)=  0.752540388942
n= 76 D(0,1,n)=  0.282249286564
n= 77 D(0,1,n)=  -0.0549561380426
v=  [0.00040533536935359138, 9.4642762095297502e-06, -7.9098896271199111e-05, -0.00037330749907979683, 5.0449472434236667e-05, 0.00013967672142318666, 0.0006418574409465872, 0.00087908658586376837, -0.00043264368015110175, 0.00073390214806991943, -0.00053670949701295912, -0.00070776383686726768, -0.0006504344831192567, -0.00044254222125792412, 7.3420378639044785e-05, -2.0372144787562806e-05, 9.2098341885844069e-05, 8.5595440225157241e-05, -0.0032544469862466124, -0.0016789725087122183, -0.00092341417144071406, -0.00035881140038921598, -0.0010167050507240603, -0.0019034155155789442, 0.0011959860479959623, -0.00016506050961767794, 0.00070390020329826844, 0.00021102836205412622, 0.00060435915049913567, 0.0011963283337383585, 0.00036249641717371514, -6.9722808177920102e-05, -0.00025548685974044304, -0.00043200090358806774, 0.00060897762641456694, -0.00054032554193936115, -0.0038149874864772341, 0.0037539664194313669, 0.00091997495995827362, 0.00041549486070919991, -0.00077827960776460513, 0.00022683462878628032, 0.0011011319766424787, 0.00033534027571300646, 0.00091055728182885462, -0.0011897463730652887, -0.00057031135232491056, 0.0012254476726491293, 0.0010110347575851472, 0.0004637745239137915, -8.6624609202421801e-05, 0.0002522208084713149, -0.00013279581813684492, -0.00016228811020310873, -0.00045304305970475723, -8.155627975303003e-05, 0.00028712703643709523, -0.0012085619376340606, 0.0033384073551453023, -0.00067262359570444174, -0.00022159908299394115, -9.8956700737050897e-05, -0.0002290678601027714, -0.0008678886555275471, -0.00047572934167751401, 6.412106052580699e-06, 0.00033627044001558203, 0.00010190262122631942, 0.00027506371195750611, 0.0017631862119911531, 0.0002130177295055003, -0.00041600105462882842, -2.980678762728669e-05, 0.00044162375026467405, -0.00021347548551141246, -0.0004957477544960938, 0.00024295236930563954, 0.00037009318113240996]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999657
Pold_max = 1.9992251
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9992251
den_err = 1.9960863
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999890
Pold_max = 1.9999657
den_err = 1.9999153
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999975
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999934
Pold_max = 1.9999890
den_err = 1.9999975
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999958
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999935
Pold_max = 1.9999934
den_err = 1.9999958
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999810
Pold_max = 1.9999997
den_err = 0.39999916
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999151
Pold_max = 1.6006135
den_err = 0.31999500
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9394560
Pold_max = 1.5276641
den_err = 0.25598283
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6576260
Pold_max = 1.4425976
den_err = 0.19204996
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6249817
Pold_max = 1.4070675
den_err = 0.12386850
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.6029450
Pold_max = 1.3507703
den_err = 0.10099372
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5878497
Pold_max = 1.3259823
den_err = 0.081887989
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5773793
Pold_max = 1.3813748
den_err = 0.066175532
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5705630
Pold_max = 1.4226698
den_err = 0.053380010
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5669745
Pold_max = 1.4536117
den_err = 0.043011176
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5646509
Pold_max = 1.4768937
den_err = 0.034632309
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5631772
Pold_max = 1.4944721
den_err = 0.027873152
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5622774
Pold_max = 1.5077802
den_err = 0.022426694
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5617654
Pold_max = 1.5178769
den_err = 0.018041285
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5615143
Pold_max = 1.5255493
den_err = 0.014512028
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5614373
Pold_max = 1.5313857
den_err = 0.011672773
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5614742
Pold_max = 1.5358279
den_err = 0.0093891535
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5615834
Pold_max = 1.5402124
den_err = 0.0075527068
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5617361
Pold_max = 1.5444648
den_err = 0.0060759909
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5619122
Pold_max = 1.5478885
den_err = 0.0048885769
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5620981
Pold_max = 1.5506580
den_err = 0.0039337765
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5622847
Pold_max = 1.5529088
den_err = 0.0031659845
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5624658
Pold_max = 1.5547467
den_err = 0.0025526193
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5626375
Pold_max = 1.5562543
den_err = 0.0021444467
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5627975
Pold_max = 1.5574966
den_err = 0.0018016908
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5629447
Pold_max = 1.5585248
den_err = 0.0015138477
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5630786
Pold_max = 1.5593793
den_err = 0.0012720973
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5631991
Pold_max = 1.5600924
den_err = 0.0010734332
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5633069
Pold_max = 1.5606896
den_err = 0.00093393371
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5634023
Pold_max = 1.5611915
den_err = 0.00081388332
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5634864
Pold_max = 1.5616146
den_err = 0.00071045463
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5635598
Pold_max = 1.5619722
den_err = 0.00062122655
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5636234
Pold_max = 1.5622750
den_err = 0.00054413260
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5636782
Pold_max = 1.5625320
den_err = 0.00047741291
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5637248
Pold_max = 1.5627502
den_err = 0.00041957085
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5637642
Pold_max = 1.5629358
den_err = 0.00036933467
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5637971
Pold_max = 1.5630936
den_err = 0.00032562394
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5638241
Pold_max = 1.5632277
den_err = 0.00028752052
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5638459
Pold_max = 1.5633416
den_err = 0.00025424377
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5638631
Pold_max = 1.5634381
den_err = 0.00022512931
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5638763
Pold_max = 1.5635197
den_err = 0.00019961101
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5638859
Pold_max = 1.5635884
den_err = 0.00018424007
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5638924
Pold_max = 1.5636460
den_err = 0.00017292975
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5638962
Pold_max = 1.5636939
den_err = 0.00016207800
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5638976
Pold_max = 1.5637336
den_err = 0.00015172594
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5638970
Pold_max = 1.5637662
den_err = 0.00014189633
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5638947
Pold_max = 1.5637924
den_err = 0.00013259799
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5638909
Pold_max = 1.5638134
den_err = 0.00012382938
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5638858
Pold_max = 1.5638296
den_err = 0.00011583357
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5638797
Pold_max = 1.5638419
den_err = 0.00010880092
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5638727
Pold_max = 1.5638507
den_err = 0.00010223734
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5638651
Pold_max = 1.5638565
den_err = 9.6103034e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5638568
Pold_max = 1.5638597
den_err = 9.0363105e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5638482
Pold_max = 1.5638608
den_err = 8.4986741e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5638392
Pold_max = 1.5638600
den_err = 7.9946555e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5638300
Pold_max = 1.5638576
den_err = 7.5218054e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5638206
Pold_max = 1.5638540
den_err = 7.0779202e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5638112
Pold_max = 1.5638492
den_err = 6.6610067e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5638017
Pold_max = 1.5638435
den_err = 6.2692528e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5637923
Pold_max = 1.5638370
den_err = 5.9010034e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5637830
Pold_max = 1.5638299
den_err = 5.5547405e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5637738
Pold_max = 1.5638224
den_err = 5.2290670e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5637647
Pold_max = 1.5638145
den_err = 4.9226925e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5637558
Pold_max = 1.5638064
den_err = 4.6344217e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5637471
Pold_max = 1.5637980
den_err = 4.3631448e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5637387
Pold_max = 1.5637896
den_err = 4.1078292e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5637304
Pold_max = 1.5637811
den_err = 3.8675119e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5637224
Pold_max = 1.5637726
den_err = 3.6412937e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5637147
Pold_max = 1.5637642
den_err = 3.4283336e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5637072
Pold_max = 1.5637558
den_err = 3.2278445e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5637000
Pold_max = 1.5637476
den_err = 3.0390882e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5636930
Pold_max = 1.5637395
den_err = 2.8613727e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5636863
Pold_max = 1.5637316
den_err = 2.6940481e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5636798
Pold_max = 1.5637239
den_err = 2.5365041e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5636736
Pold_max = 1.5637164
den_err = 2.3881673e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5636677
Pold_max = 1.5637091
den_err = 2.2484983e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5636620
Pold_max = 1.5637020
den_err = 2.1169901e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5636565
Pold_max = 1.5636951
den_err = 1.9931655e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5636513
Pold_max = 1.5636885
den_err = 1.8765758e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5636463
Pold_max = 1.5636821
den_err = 1.7667983e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5636415
Pold_max = 1.5636759
den_err = 1.6634354e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5636370
Pold_max = 1.5636700
den_err = 1.5661127e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5636326
Pold_max = 1.5636643
den_err = 1.4744777e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5636284
Pold_max = 1.5636588
den_err = 1.3881985e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5636245
Pold_max = 1.5636536
den_err = 1.3069626e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5636207
Pold_max = 1.5636486
den_err = 1.2304757e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.5636171
Pold_max = 1.5636437
den_err = 1.1584606e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.5636137
Pold_max = 1.5636391
den_err = 1.0906564e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.5636105
Pold_max = 1.5636347
den_err = 1.0268172e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.5636074
Pold_max = 1.5636305
den_err = 9.6671162e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 7.0200000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Derivative couplings computations for all atoms, time = 3.7750000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.44411
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3700000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.72113
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3530000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.518
actual force: n=  0 MOL[i].f[n]=  0.101780314938
all forces: n= 

s=  0 force(s,n)=  (0.101780314938-0j)
s=  1 force(s,n)=  (0.0989879099905-0j)
actual force: n=  1 MOL[i].f[n]=  0.0322841130972
all forces: n= 

s=  0 force(s,n)=  (0.0322841130972-0j)
s=  1 force(s,n)=  (0.0400003385774-0j)
actual force: n=  2 MOL[i].f[n]=  0.0174233715288
all forces: n= 

s=  0 force(s,n)=  (0.0174233715288-0j)
s=  1 force(s,n)=  (0.0403806872037-0j)
actual force: n=  3 MOL[i].f[n]=  0.109204750679
all forces: n= 

s=  0 force(s,n)=  (0.109204750679-0j)
s=  1 force(s,n)=  (0.121463948993-0j)
actual force: n=  4 MOL[i].f[n]=  0.0759052411053
all forces: n= 

s=  0 force(s,n)=  (0.0759052411053-0j)
s=  1 force(s,n)=  (0.0731236097304-0j)
actual force: n=  5 MOL[i].f[n]=  0.0881767556472
all forces: n= 

s=  0 force(s,n)=  (0.0881767556472-0j)
s=  1 force(s,n)=  (0.0872440994261-0j)
actual force: n=  6 MOL[i].f[n]=  0.0381197512702
all forces: n= 

s=  0 force(s,n)=  (0.0381197512702-0j)
s=  1 force(s,n)=  (-0.016664287027-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0244222098884
all forces: n= 

s=  0 force(s,n)=  (-0.0244222098884-0j)
s=  1 force(s,n)=  (-0.00164247096141-0j)
actual force: n=  8 MOL[i].f[n]=  -0.00601592311102
all forces: n= 

s=  0 force(s,n)=  (-0.00601592311102-0j)
s=  1 force(s,n)=  (0.0258745022826-0j)
actual force: n=  9 MOL[i].f[n]=  -0.126685713053
all forces: n= 

s=  0 force(s,n)=  (-0.126685713053-0j)
s=  1 force(s,n)=  (-0.117985597308-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0511819496822
all forces: n= 

s=  0 force(s,n)=  (-0.0511819496822-0j)
s=  1 force(s,n)=  (-0.0727354809666-0j)
actual force: n=  11 MOL[i].f[n]=  -0.114327555678
all forces: n= 

s=  0 force(s,n)=  (-0.114327555678-0j)
s=  1 force(s,n)=  (-0.137711039655-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0933065039817
all forces: n= 

s=  0 force(s,n)=  (-0.0933065039817-0j)
s=  1 force(s,n)=  (-0.102488793505-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0486975517798
all forces: n= 

s=  0 force(s,n)=  (-0.0486975517798-0j)
s=  1 force(s,n)=  (-0.051148808717-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0482193614075
all forces: n= 

s=  0 force(s,n)=  (-0.0482193614075-0j)
s=  1 force(s,n)=  (-0.0431687932158-0j)
actual force: n=  15 MOL[i].f[n]=  0.118312510059
all forces: n= 

s=  0 force(s,n)=  (0.118312510059-0j)
s=  1 force(s,n)=  (0.122077478465-0j)
actual force: n=  16 MOL[i].f[n]=  0.045705702127
all forces: n= 

s=  0 force(s,n)=  (0.045705702127-0j)
s=  1 force(s,n)=  (0.0407285388398-0j)
actual force: n=  17 MOL[i].f[n]=  0.0211270587107
all forces: n= 

s=  0 force(s,n)=  (0.0211270587107-0j)
s=  1 force(s,n)=  (0.000743175195103-0j)
actual force: n=  18 MOL[i].f[n]=  -0.112144702936
all forces: n= 

s=  0 force(s,n)=  (-0.112144702936-0j)
s=  1 force(s,n)=  (-0.11281985341-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0438756472356
all forces: n= 

s=  0 force(s,n)=  (-0.0438756472356-0j)
s=  1 force(s,n)=  (-0.0428389884288-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0250180676144
all forces: n= 

s=  0 force(s,n)=  (-0.0250180676144-0j)
s=  1 force(s,n)=  (-0.0244272636551-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00516025129823
all forces: n= 

s=  0 force(s,n)=  (-0.00516025129823-0j)
s=  1 force(s,n)=  (-0.00744377675491-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0198116620832
all forces: n= 

s=  0 force(s,n)=  (-0.0198116620832-0j)
s=  1 force(s,n)=  (-0.0206869568883-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0684260281168
all forces: n= 

s=  0 force(s,n)=  (-0.0684260281168-0j)
s=  1 force(s,n)=  (-0.0679785369544-0j)
actual force: n=  24 MOL[i].f[n]=  0.0475298607179
all forces: n= 

s=  0 force(s,n)=  (0.0475298607179-0j)
s=  1 force(s,n)=  (0.0469047706557-0j)
actual force: n=  25 MOL[i].f[n]=  0.0122062993896
all forces: n= 

s=  0 force(s,n)=  (0.0122062993896-0j)
s=  1 force(s,n)=  (0.0145171760512-0j)
actual force: n=  26 MOL[i].f[n]=  0.0111992055103
all forces: n= 

s=  0 force(s,n)=  (0.0111992055103-0j)
s=  1 force(s,n)=  (0.0125443659693-0j)
actual force: n=  27 MOL[i].f[n]=  0.0085750957982
all forces: n= 

s=  0 force(s,n)=  (0.0085750957982-0j)
s=  1 force(s,n)=  (0.00842900164564-0j)
actual force: n=  28 MOL[i].f[n]=  0.0172969820715
all forces: n= 

s=  0 force(s,n)=  (0.0172969820715-0j)
s=  1 force(s,n)=  (0.0175941217028-0j)
actual force: n=  29 MOL[i].f[n]=  0.0683655167669
all forces: n= 

s=  0 force(s,n)=  (0.0683655167669-0j)
s=  1 force(s,n)=  (0.068240884905-0j)
actual force: n=  30 MOL[i].f[n]=  0.0155324100674
all forces: n= 

s=  0 force(s,n)=  (0.0155324100674-0j)
s=  1 force(s,n)=  (0.0161318748514-0j)
actual force: n=  31 MOL[i].f[n]=  0.00191628593517
all forces: n= 

s=  0 force(s,n)=  (0.00191628593517-0j)
s=  1 force(s,n)=  (0.000986692011393-0j)
actual force: n=  32 MOL[i].f[n]=  -0.020464762736
all forces: n= 

s=  0 force(s,n)=  (-0.020464762736-0j)
s=  1 force(s,n)=  (-0.0205152102387-0j)
actual force: n=  33 MOL[i].f[n]=  -0.179055422279
all forces: n= 

s=  0 force(s,n)=  (-0.179055422279-0j)
s=  1 force(s,n)=  (-0.0864989538281-0j)
actual force: n=  34 MOL[i].f[n]=  0.0343060787423
all forces: n= 

s=  0 force(s,n)=  (0.0343060787423-0j)
s=  1 force(s,n)=  (-0.00968609050695-0j)
actual force: n=  35 MOL[i].f[n]=  0.218314940784
all forces: n= 

s=  0 force(s,n)=  (0.218314940784-0j)
s=  1 force(s,n)=  (0.297056058289-0j)
actual force: n=  36 MOL[i].f[n]=  0.0653883777337
all forces: n= 

s=  0 force(s,n)=  (0.0653883777337-0j)
s=  1 force(s,n)=  (0.0562638225083-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0860528217115
all forces: n= 

s=  0 force(s,n)=  (-0.0860528217115-0j)
s=  1 force(s,n)=  (-0.0873303098411-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0418942428184
all forces: n= 

s=  0 force(s,n)=  (-0.0418942428184-0j)
s=  1 force(s,n)=  (-0.0432333981387-0j)
actual force: n=  39 MOL[i].f[n]=  0.158984468687
all forces: n= 

s=  0 force(s,n)=  (0.158984468687-0j)
s=  1 force(s,n)=  (0.0728983722531-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0366016363525
all forces: n= 

s=  0 force(s,n)=  (-0.0366016363525-0j)
s=  1 force(s,n)=  (0.00807557423559-0j)
actual force: n=  41 MOL[i].f[n]=  -0.188237329564
all forces: n= 

s=  0 force(s,n)=  (-0.188237329564-0j)
s=  1 force(s,n)=  (-0.271349447892-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0645901077325
all forces: n= 

s=  0 force(s,n)=  (-0.0645901077325-0j)
s=  1 force(s,n)=  (-0.0570952635088-0j)
actual force: n=  43 MOL[i].f[n]=  0.0917426953958
all forces: n= 

s=  0 force(s,n)=  (0.0917426953958-0j)
s=  1 force(s,n)=  (0.092336068932-0j)
actual force: n=  44 MOL[i].f[n]=  0.027705758422
all forces: n= 

s=  0 force(s,n)=  (0.027705758422-0j)
s=  1 force(s,n)=  (0.0303666454559-0j)
actual force: n=  45 MOL[i].f[n]=  0.0407748676861
all forces: n= 

s=  0 force(s,n)=  (0.0407748676861-0j)
s=  1 force(s,n)=  (0.0437264136465-0j)
actual force: n=  46 MOL[i].f[n]=  -0.00222269943194
all forces: n= 

s=  0 force(s,n)=  (-0.00222269943194-0j)
s=  1 force(s,n)=  (-0.0127713933166-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0540859713716
all forces: n= 

s=  0 force(s,n)=  (-0.0540859713716-0j)
s=  1 force(s,n)=  (-0.0779608521421-0j)
actual force: n=  48 MOL[i].f[n]=  -0.145299488211
all forces: n= 

s=  0 force(s,n)=  (-0.145299488211-0j)
s=  1 force(s,n)=  (-0.091826231292-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0211151146405
all forces: n= 

s=  0 force(s,n)=  (-0.0211151146405-0j)
s=  1 force(s,n)=  (-0.020957610643-0j)
actual force: n=  50 MOL[i].f[n]=  0.099954132468
all forces: n= 

s=  0 force(s,n)=  (0.099954132468-0j)
s=  1 force(s,n)=  (0.0594318505316-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0217419773747
all forces: n= 

s=  0 force(s,n)=  (-0.0217419773747-0j)
s=  1 force(s,n)=  (0.0214861886274-0j)
actual force: n=  52 MOL[i].f[n]=  0.034527230369
all forces: n= 

s=  0 force(s,n)=  (0.034527230369-0j)
s=  1 force(s,n)=  (0.0401521826306-0j)
actual force: n=  53 MOL[i].f[n]=  0.163321764322
all forces: n= 

s=  0 force(s,n)=  (0.163321764322-0j)
s=  1 force(s,n)=  (0.154344589859-0j)
actual force: n=  54 MOL[i].f[n]=  0.0141964834353
all forces: n= 

s=  0 force(s,n)=  (0.0141964834353-0j)
s=  1 force(s,n)=  (-0.0230438260208-0j)
actual force: n=  55 MOL[i].f[n]=  0.0358739906892
all forces: n= 

s=  0 force(s,n)=  (0.0358739906892-0j)
s=  1 force(s,n)=  (0.00999255247883-0j)
actual force: n=  56 MOL[i].f[n]=  -0.013074497431
all forces: n= 

s=  0 force(s,n)=  (-0.013074497431-0j)
s=  1 force(s,n)=  (-0.00032499848206-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0316953332874
all forces: n= 

s=  0 force(s,n)=  (-0.0316953332874-0j)
s=  1 force(s,n)=  (-0.0302080551411-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0153982972907
all forces: n= 

s=  0 force(s,n)=  (-0.0153982972907-0j)
s=  1 force(s,n)=  (-0.0108979547748-0j)
actual force: n=  59 MOL[i].f[n]=  -0.119916922064
all forces: n= 

s=  0 force(s,n)=  (-0.119916922064-0j)
s=  1 force(s,n)=  (-0.121759649749-0j)
actual force: n=  60 MOL[i].f[n]=  0.147727977018
all forces: n= 

s=  0 force(s,n)=  (0.147727977018-0j)
s=  1 force(s,n)=  (0.104606515572-0j)
actual force: n=  61 MOL[i].f[n]=  0.0216204083463
all forces: n= 

s=  0 force(s,n)=  (0.0216204083463-0j)
s=  1 force(s,n)=  (0.0266455951074-0j)
actual force: n=  62 MOL[i].f[n]=  0.00346306956115
all forces: n= 

s=  0 force(s,n)=  (0.00346306956115-0j)
s=  1 force(s,n)=  (0.0306759370911-0j)
actual force: n=  63 MOL[i].f[n]=  0.00339825258249
all forces: n= 

s=  0 force(s,n)=  (0.00339825258249-0j)
s=  1 force(s,n)=  (0.00409315347548-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00185374096849
all forces: n= 

s=  0 force(s,n)=  (-0.00185374096849-0j)
s=  1 force(s,n)=  (-0.00370582420563-0j)
actual force: n=  65 MOL[i].f[n]=  0.00682904235429
all forces: n= 

s=  0 force(s,n)=  (0.00682904235429-0j)
s=  1 force(s,n)=  (0.00666785387022-0j)
actual force: n=  66 MOL[i].f[n]=  -0.110969857741
all forces: n= 

s=  0 force(s,n)=  (-0.110969857741-0j)
s=  1 force(s,n)=  (-0.0915669826311-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0408866046726
all forces: n= 

s=  0 force(s,n)=  (-0.0408866046726-0j)
s=  1 force(s,n)=  (-0.0210658939558-0j)
actual force: n=  68 MOL[i].f[n]=  0.0257789398062
all forces: n= 

s=  0 force(s,n)=  (0.0257789398062-0j)
s=  1 force(s,n)=  (0.047512748545-0j)
actual force: n=  69 MOL[i].f[n]=  -0.00653952918219
all forces: n= 

s=  0 force(s,n)=  (-0.00653952918219-0j)
s=  1 force(s,n)=  (-0.00711363414778-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0103329607886
all forces: n= 

s=  0 force(s,n)=  (-0.0103329607886-0j)
s=  1 force(s,n)=  (-0.00807084382873-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00229029545875
all forces: n= 

s=  0 force(s,n)=  (-0.00229029545875-0j)
s=  1 force(s,n)=  (-0.00397905976257-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00735589400221
all forces: n= 

s=  0 force(s,n)=  (-0.00735589400221-0j)
s=  1 force(s,n)=  (-0.00695471761299-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00211846362697
all forces: n= 

s=  0 force(s,n)=  (-0.00211846362697-0j)
s=  1 force(s,n)=  (-0.00220955342729-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0228109381893
all forces: n= 

s=  0 force(s,n)=  (-0.0228109381893-0j)
s=  1 force(s,n)=  (-0.0222059535515-0j)
actual force: n=  75 MOL[i].f[n]=  0.0350196604078
all forces: n= 

s=  0 force(s,n)=  (0.0350196604078-0j)
s=  1 force(s,n)=  (0.0346405215033-0j)
actual force: n=  76 MOL[i].f[n]=  0.00118633288461
all forces: n= 

s=  0 force(s,n)=  (0.00118633288461-0j)
s=  1 force(s,n)=  (0.0015957301647-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0268776603213
all forces: n= 

s=  0 force(s,n)=  (-0.0268776603213-0j)
s=  1 force(s,n)=  (-0.0264691951864-0j)
half  4.95265312922 -8.17332332558 0.109204750679 -113.535688223
end  4.95265312922 -7.08127581879 0.109204750679 0.187508878866
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.95265312922 -7.08127581879 0.109204750679
n= 0 D(0,1,n)=  5.89978244559
n= 1 D(0,1,n)=  2.44387342219
n= 2 D(0,1,n)=  -7.6209699867
n= 3 D(0,1,n)=  -8.80949926348
n= 4 D(0,1,n)=  -5.48414614953
n= 5 D(0,1,n)=  1.88474593531
n= 6 D(0,1,n)=  7.01706946278
n= 7 D(0,1,n)=  2.37484989529
n= 8 D(0,1,n)=  12.9553196189
n= 9 D(0,1,n)=  -19.7835026643
n= 10 D(0,1,n)=  0.722230816161
n= 11 D(0,1,n)=  -21.8821853188
n= 12 D(0,1,n)=  10.0861999167
n= 13 D(0,1,n)=  11.1806784808
n= 14 D(0,1,n)=  13.3279487877
n= 15 D(0,1,n)=  9.38801837778
n= 16 D(0,1,n)=  -3.62287053196
n= 17 D(0,1,n)=  0.713241822389
n= 18 D(0,1,n)=  -3.02748718721
n= 19 D(0,1,n)=  -2.65038943236
n= 20 D(0,1,n)=  -1.84462874714
n= 21 D(0,1,n)=  -0.453439478811
n= 22 D(0,1,n)=  1.72727761207
n= 23 D(0,1,n)=  6.1049764425
n= 24 D(0,1,n)=  -0.149614781708
n= 25 D(0,1,n)=  -2.71136353561
n= 26 D(0,1,n)=  0.499945685211
n= 27 D(0,1,n)=  -3.28860184348
n= 28 D(0,1,n)=  -1.60006608568
n= 29 D(0,1,n)=  -1.81279613911
n= 30 D(0,1,n)=  -0.427146653312
n= 31 D(0,1,n)=  0.267508941022
n= 32 D(0,1,n)=  1.32787362066
n= 33 D(0,1,n)=  -6.18990623535
n= 34 D(0,1,n)=  -6.84756060521
n= 35 D(0,1,n)=  18.9095108421
n= 36 D(0,1,n)=  5.78630944077
n= 37 D(0,1,n)=  -7.74242124652
n= 38 D(0,1,n)=  -1.00361337144
n= 39 D(0,1,n)=  19.2147578248
n= 40 D(0,1,n)=  11.4873051189
n= 41 D(0,1,n)=  -24.3196523737
n= 42 D(0,1,n)=  -0.685290788545
n= 43 D(0,1,n)=  3.91110153646
n= 44 D(0,1,n)=  1.44037898344
n= 45 D(0,1,n)=  -15.1543786429
n= 46 D(0,1,n)=  -3.66155370508
n= 47 D(0,1,n)=  2.59186770258
n= 48 D(0,1,n)=  0.0399105299267
n= 49 D(0,1,n)=  -5.1690298796
n= 50 D(0,1,n)=  6.37034248351
n= 51 D(0,1,n)=  -1.45624124949
n= 52 D(0,1,n)=  4.32509153876
n= 53 D(0,1,n)=  -4.52056429887
n= 54 D(0,1,n)=  -22.1765795115
n= 55 D(0,1,n)=  8.53529691474
n= 56 D(0,1,n)=  -21.0954214622
n= 57 D(0,1,n)=  4.34545590454
n= 58 D(0,1,n)=  -2.46607959291
n= 59 D(0,1,n)=  3.32494187042
n= 60 D(0,1,n)=  3.10416601413
n= 61 D(0,1,n)=  2.31063987815
n= 62 D(0,1,n)=  7.21800724617
n= 63 D(0,1,n)=  -1.48745530381
n= 64 D(0,1,n)=  -1.90836850829
n= 65 D(0,1,n)=  4.51877071788
n= 66 D(0,1,n)=  -2.00367091512
n= 67 D(0,1,n)=  -4.83548375901
n= 68 D(0,1,n)=  -1.81855733624
n= 69 D(0,1,n)=  19.634228768
n= 70 D(0,1,n)=  -0.911009962627
n= 71 D(0,1,n)=  4.75497058407
n= 72 D(0,1,n)=  -0.0600112084544
n= 73 D(0,1,n)=  0.00168040401367
n= 74 D(0,1,n)=  -0.00911991015446
n= 75 D(0,1,n)=  0.636927042353
n= 76 D(0,1,n)=  0.322808435819
n= 77 D(0,1,n)=  -0.015333398487
v=  [0.0004983094346427524, 3.8955099073680584e-05, -6.3183031960326266e-05, -0.00027355137604455489, 0.00011978723039461061, 0.00022022423634800487, 0.00067667899013869304, 0.00085677743759628904, -0.00043813909278014494, 0.00061817755276099369, -0.00058346307538688813, -0.00081219952890098951, -0.00073566790962591026, -0.00048702635712794597, 2.937305909179666e-05, 8.7703714885653384e-05, 0.00013384948930785098, 0.00010489454081386039, -0.0044751492261763271, -0.0021565617256474878, -0.0011957374321557854, -0.00041498106470159952, -0.0012323562553592929, -0.002648237193327652, 0.0017133516116177923, -3.2194162692434696e-05, 0.00082580426915199385, 0.00030436882642189929, 0.00079263790291306073, 0.0019404913415858006, 0.00053156769084404477, -4.8863913623354714e-05, -0.00047824710661232309, -0.00057225695755330156, 0.00063584994991184001, -0.00036931708139478455, -0.0031032308267782607, 0.002817275969815547, 0.00046395345640564583, 0.00054002911907433126, -0.0008069500664311456, 7.9386287275131704e-05, 0.00039806453679105979, 0.0013339653630727712, 0.0012121362283069456, -0.0011524994337852063, -0.00057234173906746161, 0.0011760413347282465, 0.00087830689059414772, 0.00044448633396892225, 4.681278813884751e-06, 0.00023235999329125479, -0.00010125595728522629, -1.3097292818760091e-05, -0.00044007488625600293, -4.8786183152854879e-05, 0.0002751837723735833, -0.0015535676608303026, 0.0031707959075991041, -0.0019779269362676741, -8.6652845220672365e-05, -7.9206936174117516e-05, -0.00022590442269667364, -0.00083089845955151365, -0.00049590743028301687, 8.0746667384313614e-05, 0.00023490193074116104, 6.4553612681882174e-05, 0.00029861220298037775, 0.0016920030199922274, 0.00010054279266563821, -0.00044093106668819119, -0.00010987616272988637, 0.00041856413864740639, -0.00046177400174512247, -0.00011455651869097761, 0.00025586567837534399, 7.7528135266273667e-05]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999660
Pold_max = 1.9992521
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9992521
den_err = 1.9956359
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999887
Pold_max = 1.9999660
den_err = 1.9999174
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999976
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999930
Pold_max = 1.9999887
den_err = 1.9999976
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999958
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999930
Pold_max = 1.9999930
den_err = 1.9999958
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999796
Pold_max = 1.9999997
den_err = 0.39999917
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999084
Pold_max = 1.6006273
den_err = 0.31999461
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9394927
Pold_max = 1.5232607
den_err = 0.25598145
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6514943
Pold_max = 1.4393540
den_err = 0.19327206
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6183159
Pold_max = 1.4039877
den_err = 0.12429880
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5957249
Pold_max = 1.3481651
den_err = 0.10135095
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5801535
Pold_max = 1.3270589
den_err = 0.082099781
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5692948
Pold_max = 1.3792974
den_err = 0.066303225
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5620011
Pold_max = 1.4194686
den_err = 0.053456745
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5584383
Pold_max = 1.4494338
den_err = 0.043056092
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5561580
Pold_max = 1.4718721
den_err = 0.034657012
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5547369
Pold_max = 1.4887251
den_err = 0.027884941
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5538935
Pold_max = 1.5014123
den_err = 0.022430270
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5534387
Pold_max = 1.5109791
den_err = 0.018039729
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5532437
Pold_max = 1.5182002
den_err = 0.014507374
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5532204
Pold_max = 1.5236529
den_err = 0.011666370
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5533082
Pold_max = 1.5277693
den_err = 0.0093818936
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5534649
Pold_max = 1.5327160
den_err = 0.0075451725
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5536616
Pold_max = 1.5368344
den_err = 0.0060685554
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5538784
Pold_max = 1.5401605
den_err = 0.0048814705
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5541018
Pold_max = 1.5428607
den_err = 0.0039271331
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5543227
Pold_max = 1.5450643
den_err = 0.0031598725
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5545352
Pold_max = 1.5468718
den_err = 0.0025429694
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5547356
Pold_max = 1.5483620
den_err = 0.0021122756
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5549218
Pold_max = 1.5495966
den_err = 0.0017744243
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5550927
Pold_max = 1.5506244
den_err = 0.0014907146
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5552482
Pold_max = 1.5514839
den_err = 0.0012524465
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5553884
Pold_max = 1.5522056
den_err = 0.0010523190
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5555139
Pold_max = 1.5528141
den_err = 0.00090016594
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5556255
Pold_max = 1.5533290
den_err = 0.00078224571
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5557241
Pold_max = 1.5537660
den_err = 0.00068094502
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5558107
Pold_max = 1.5541379
den_err = 0.00059380388
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5558862
Pold_max = 1.5544551
den_err = 0.00051872848
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5559517
Pold_max = 1.5547262
den_err = 0.00045394041
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5560080
Pold_max = 1.5549582
den_err = 0.00039793127
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5560560
Pold_max = 1.5551569
den_err = 0.00034942259
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5560967
Pold_max = 1.5553271
den_err = 0.00030733103
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5561307
Pold_max = 1.5554729
den_err = 0.00027073836
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5561587
Pold_max = 1.5555977
den_err = 0.00023886588
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5561815
Pold_max = 1.5557043
den_err = 0.00021507867
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5561996
Pold_max = 1.5557952
den_err = 0.00020296223
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5562136
Pold_max = 1.5558724
den_err = 0.00019112749
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5562240
Pold_max = 1.5559379
den_err = 0.00017967352
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5562311
Pold_max = 1.5559930
den_err = 0.00016866787
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5562355
Pold_max = 1.5560392
den_err = 0.00015815380
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5562375
Pold_max = 1.5560776
den_err = 0.00014815589
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5562374
Pold_max = 1.5561092
den_err = 0.00013868459
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5562355
Pold_max = 1.5561348
den_err = 0.00012973974
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5562321
Pold_max = 1.5561553
den_err = 0.00012131335
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5562273
Pold_max = 1.5561714
den_err = 0.00011339176
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5562215
Pold_max = 1.5561835
den_err = 0.00010595735
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5562148
Pold_max = 1.5561923
den_err = 9.8989874e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5562073
Pold_max = 1.5561981
den_err = 9.3243650e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5561992
Pold_max = 1.5562015
den_err = 8.7951513e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5561906
Pold_max = 1.5562026
den_err = 8.2974268e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5561817
Pold_max = 1.5562019
den_err = 7.8289857e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5561725
Pold_max = 1.5561997
den_err = 7.3878435e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5561631
Pold_max = 1.5561961
den_err = 6.9722037e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5561536
Pold_max = 1.5561914
den_err = 6.5804314e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5561441
Pold_max = 1.5561857
den_err = 6.2110307e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5561345
Pold_max = 1.5561793
den_err = 5.8626269e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5561251
Pold_max = 1.5561723
den_err = 5.5339518e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5561157
Pold_max = 1.5561647
den_err = 5.2238306e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5561064
Pold_max = 1.5561568
den_err = 4.9311724e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5560973
Pold_max = 1.5561486
den_err = 4.6549609e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5560884
Pold_max = 1.5561401
den_err = 4.3942472e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5560797
Pold_max = 1.5561316
den_err = 4.1481437e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5560712
Pold_max = 1.5561229
den_err = 3.9158187e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5560629
Pold_max = 1.5561143
den_err = 3.6964917e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5560549
Pold_max = 1.5561057
den_err = 3.4894292e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5560471
Pold_max = 1.5560971
den_err = 3.2939414e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5560396
Pold_max = 1.5560887
den_err = 3.1093791e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5560323
Pold_max = 1.5560804
den_err = 2.9351306e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5560252
Pold_max = 1.5560722
den_err = 2.7706194e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5560185
Pold_max = 1.5560642
den_err = 2.6153019e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5560119
Pold_max = 1.5560564
den_err = 2.4686653e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5560057
Pold_max = 1.5560488
den_err = 2.3302255e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5559996
Pold_max = 1.5560414
den_err = 2.1995259e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5559938
Pold_max = 1.5560343
den_err = 2.0761352e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5559883
Pold_max = 1.5560274
den_err = 1.9596462e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5559829
Pold_max = 1.5560206
den_err = 1.8496745e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5559778
Pold_max = 1.5560142
den_err = 1.7458570e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5559730
Pold_max = 1.5560079
den_err = 1.6478506e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5559683
Pold_max = 1.5560019
den_err = 1.5553315e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5559638
Pold_max = 1.5559961
den_err = 1.4679937e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5559596
Pold_max = 1.5559906
den_err = 1.3855483e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.5559555
Pold_max = 1.5559852
den_err = 1.3077223e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.5559516
Pold_max = 1.5559801
den_err = 1.2342579e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.5559479
Pold_max = 1.5559752
den_err = 1.1649116e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.5559444
Pold_max = 1.5559705
den_err = 1.0994535e-05
Using constant lamb_min = 0.20000000
===============Iteration# 97 =====================
Pmax = 1.5559410
Pold_max = 1.5559659
den_err = 1.0376662e-05
Using constant lamb_min = 0.20000000
===============Iteration# 98 =====================
Pmax = 1.5559378
Pold_max = 1.5559616
den_err = 9.7934464e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7450000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.41589
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3540000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.70599
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 3.3700000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.379
actual force: n=  0 MOL[i].f[n]=  0.0460744472256
all forces: n= 

s=  0 force(s,n)=  (0.0460744472256-0j)
s=  1 force(s,n)=  (0.0417061472138-0j)
actual force: n=  1 MOL[i].f[n]=  0.0109974988035
all forces: n= 

s=  0 force(s,n)=  (0.0109974988035-0j)
s=  1 force(s,n)=  (0.0125345776863-0j)
actual force: n=  2 MOL[i].f[n]=  0.00629537280739
all forces: n= 

s=  0 force(s,n)=  (0.00629537280739-0j)
s=  1 force(s,n)=  (0.0137055290595-0j)
actual force: n=  3 MOL[i].f[n]=  0.123889292221
all forces: n= 

s=  0 force(s,n)=  (0.123889292221-0j)
s=  1 force(s,n)=  (0.12789999362-0j)
actual force: n=  4 MOL[i].f[n]=  0.0676503130127
all forces: n= 

s=  0 force(s,n)=  (0.0676503130127-0j)
s=  1 force(s,n)=  (0.0651134594002-0j)
actual force: n=  5 MOL[i].f[n]=  0.0542451575824
all forces: n= 

s=  0 force(s,n)=  (0.0542451575824-0j)
s=  1 force(s,n)=  (0.0555739220821-0j)
actual force: n=  6 MOL[i].f[n]=  0.00311658663722
all forces: n= 

s=  0 force(s,n)=  (0.00311658663722-0j)
s=  1 force(s,n)=  (-0.0405599074267-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0391707132355
all forces: n= 

s=  0 force(s,n)=  (-0.0391707132355-0j)
s=  1 force(s,n)=  (-0.0349787489634-0j)
actual force: n=  8 MOL[i].f[n]=  -0.00475445141743
all forces: n= 

s=  0 force(s,n)=  (-0.00475445141743-0j)
s=  1 force(s,n)=  (0.009036716385-0j)
actual force: n=  9 MOL[i].f[n]=  -0.126857118779
all forces: n= 

s=  0 force(s,n)=  (-0.126857118779-0j)
s=  1 force(s,n)=  (-0.118357686767-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0308875910763
all forces: n= 

s=  0 force(s,n)=  (-0.0308875910763-0j)
s=  1 force(s,n)=  (-0.0362040058902-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0732456480597
all forces: n= 

s=  0 force(s,n)=  (-0.0732456480597-0j)
s=  1 force(s,n)=  (-0.081277068561-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0521646131128
all forces: n= 

s=  0 force(s,n)=  (-0.0521646131128-0j)
s=  1 force(s,n)=  (-0.0560192149526-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0321762035018
all forces: n= 

s=  0 force(s,n)=  (-0.0321762035018-0j)
s=  1 force(s,n)=  (-0.0333038967533-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0409572482273
all forces: n= 

s=  0 force(s,n)=  (-0.0409572482273-0j)
s=  1 force(s,n)=  (-0.0382213119103-0j)
actual force: n=  15 MOL[i].f[n]=  0.110554521938
all forces: n= 

s=  0 force(s,n)=  (0.110554521938-0j)
s=  1 force(s,n)=  (0.112883232015-0j)
actual force: n=  16 MOL[i].f[n]=  0.0402183083875
all forces: n= 

s=  0 force(s,n)=  (0.0402183083875-0j)
s=  1 force(s,n)=  (0.0386339361786-0j)
actual force: n=  17 MOL[i].f[n]=  0.01617036114
all forces: n= 

s=  0 force(s,n)=  (0.01617036114-0j)
s=  1 force(s,n)=  (0.00938690075866-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0602026966582
all forces: n= 

s=  0 force(s,n)=  (-0.0602026966582-0j)
s=  1 force(s,n)=  (-0.0610073528499-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0244042236477
all forces: n= 

s=  0 force(s,n)=  (-0.0244042236477-0j)
s=  1 force(s,n)=  (-0.0236503539286-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0151648980985
all forces: n= 

s=  0 force(s,n)=  (-0.0151648980985-0j)
s=  1 force(s,n)=  (-0.0145942537948-0j)
actual force: n=  21 MOL[i].f[n]=  0.00255278460582
all forces: n= 

s=  0 force(s,n)=  (0.00255278460582-0j)
s=  1 force(s,n)=  (0.00023808262211-0j)
actual force: n=  22 MOL[i].f[n]=  -0.00538687364885
all forces: n= 

s=  0 force(s,n)=  (-0.00538687364885-0j)
s=  1 force(s,n)=  (-0.0063762486223-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0348775398106
all forces: n= 

s=  0 force(s,n)=  (-0.0348775398106-0j)
s=  1 force(s,n)=  (-0.0347657769377-0j)
actual force: n=  24 MOL[i].f[n]=  0.0313272421988
all forces: n= 

s=  0 force(s,n)=  (0.0313272421988-0j)
s=  1 force(s,n)=  (0.0321331093623-0j)
actual force: n=  25 MOL[i].f[n]=  0.00579217795735
all forces: n= 

s=  0 force(s,n)=  (0.00579217795735-0j)
s=  1 force(s,n)=  (0.007291493732-0j)
actual force: n=  26 MOL[i].f[n]=  0.00788346027565
all forces: n= 

s=  0 force(s,n)=  (0.00788346027565-0j)
s=  1 force(s,n)=  (0.00998309423775-0j)
actual force: n=  27 MOL[i].f[n]=  0.00139654018471
all forces: n= 

s=  0 force(s,n)=  (0.00139654018471-0j)
s=  1 force(s,n)=  (0.00133208744297-0j)
actual force: n=  28 MOL[i].f[n]=  0.00470539856354
all forces: n= 

s=  0 force(s,n)=  (0.00470539856354-0j)
s=  1 force(s,n)=  (0.00502484886966-0j)
actual force: n=  29 MOL[i].f[n]=  0.0414453606029
all forces: n= 

s=  0 force(s,n)=  (0.0414453606029-0j)
s=  1 force(s,n)=  (0.0414016570561-0j)
actual force: n=  30 MOL[i].f[n]=  0.00687053891196
all forces: n= 

s=  0 force(s,n)=  (0.00687053891196-0j)
s=  1 force(s,n)=  (0.0069013155114-0j)
actual force: n=  31 MOL[i].f[n]=  0.00267769457554
all forces: n= 

s=  0 force(s,n)=  (0.00267769457554-0j)
s=  1 force(s,n)=  (0.00230908623494-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0128208563547
all forces: n= 

s=  0 force(s,n)=  (-0.0128208563547-0j)
s=  1 force(s,n)=  (-0.0126859284611-0j)
actual force: n=  33 MOL[i].f[n]=  -0.176291023448
all forces: n= 

s=  0 force(s,n)=  (-0.176291023448-0j)
s=  1 force(s,n)=  (-0.0909578649005-0j)
actual force: n=  34 MOL[i].f[n]=  0.0409467153259
all forces: n= 

s=  0 force(s,n)=  (0.0409467153259-0j)
s=  1 force(s,n)=  (-0.00108868146209-0j)
actual force: n=  35 MOL[i].f[n]=  0.22958173349
all forces: n= 

s=  0 force(s,n)=  (0.22958173349-0j)
s=  1 force(s,n)=  (0.319193653007-0j)
actual force: n=  36 MOL[i].f[n]=  0.085236290124
all forces: n= 

s=  0 force(s,n)=  (0.085236290124-0j)
s=  1 force(s,n)=  (0.075529890411-0j)
actual force: n=  37 MOL[i].f[n]=  -0.114142258111
all forces: n= 

s=  0 force(s,n)=  (-0.114142258111-0j)
s=  1 force(s,n)=  (-0.11631416523-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0497053434462
all forces: n= 

s=  0 force(s,n)=  (-0.0497053434462-0j)
s=  1 force(s,n)=  (-0.0517441958055-0j)
actual force: n=  39 MOL[i].f[n]=  0.112797557048
all forces: n= 

s=  0 force(s,n)=  (0.112797557048-0j)
s=  1 force(s,n)=  (0.0299442740595-0j)
actual force: n=  40 MOL[i].f[n]=  0.00143682718078
all forces: n= 

s=  0 force(s,n)=  (0.00143682718078-0j)
s=  1 force(s,n)=  (0.0488146760752-0j)
actual force: n=  41 MOL[i].f[n]=  -0.170425157752
all forces: n= 

s=  0 force(s,n)=  (-0.170425157752-0j)
s=  1 force(s,n)=  (-0.257870363603-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0534694165038
all forces: n= 

s=  0 force(s,n)=  (-0.0534694165038-0j)
s=  1 force(s,n)=  (-0.0460842769097-0j)
actual force: n=  43 MOL[i].f[n]=  0.0731933082083
all forces: n= 

s=  0 force(s,n)=  (0.0731933082083-0j)
s=  1 force(s,n)=  (0.0729085166013-0j)
actual force: n=  44 MOL[i].f[n]=  0.0211018688584
all forces: n= 

s=  0 force(s,n)=  (0.0211018688584-0j)
s=  1 force(s,n)=  (0.0242210821129-0j)
actual force: n=  45 MOL[i].f[n]=  0.111980524288
all forces: n= 

s=  0 force(s,n)=  (0.111980524288-0j)
s=  1 force(s,n)=  (0.106767900812-0j)
actual force: n=  46 MOL[i].f[n]=  -0.00139500745774
all forces: n= 

s=  0 force(s,n)=  (-0.00139500745774-0j)
s=  1 force(s,n)=  (-0.00704381628814-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0969352461321
all forces: n= 

s=  0 force(s,n)=  (-0.0969352461321-0j)
s=  1 force(s,n)=  (-0.115945279364-0j)
actual force: n=  48 MOL[i].f[n]=  -0.232852039331
all forces: n= 

s=  0 force(s,n)=  (-0.232852039331-0j)
s=  1 force(s,n)=  (-0.159433575943-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0204219941087
all forces: n= 

s=  0 force(s,n)=  (-0.0204219941087-0j)
s=  1 force(s,n)=  (-0.0255253394911-0j)
actual force: n=  50 MOL[i].f[n]=  0.0536952235618
all forces: n= 

s=  0 force(s,n)=  (0.0536952235618-0j)
s=  1 force(s,n)=  (-0.00693296069139-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0345669238973
all forces: n= 

s=  0 force(s,n)=  (-0.0345669238973-0j)
s=  1 force(s,n)=  (0.0258010727265-0j)
actual force: n=  52 MOL[i].f[n]=  0.0347227613639
all forces: n= 

s=  0 force(s,n)=  (0.0347227613639-0j)
s=  1 force(s,n)=  (0.0397815168786-0j)
actual force: n=  53 MOL[i].f[n]=  0.17786204297
all forces: n= 

s=  0 force(s,n)=  (0.17786204297-0j)
s=  1 force(s,n)=  (0.151777725601-0j)
actual force: n=  54 MOL[i].f[n]=  0.0585778692958
all forces: n= 

s=  0 force(s,n)=  (0.0585778692958-0j)
s=  1 force(s,n)=  (0.00276795058262-0j)
actual force: n=  55 MOL[i].f[n]=  0.0406582339852
all forces: n= 

s=  0 force(s,n)=  (0.0406582339852-0j)
s=  1 force(s,n)=  (0.0082149382323-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0159888454693
all forces: n= 

s=  0 force(s,n)=  (-0.0159888454693-0j)
s=  1 force(s,n)=  (0.0132334537255-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00518498636767
all forces: n= 

s=  0 force(s,n)=  (-0.00518498636767-0j)
s=  1 force(s,n)=  (-0.00371810010168-0j)
actual force: n=  58 MOL[i].f[n]=  -0.023360608429
all forces: n= 

s=  0 force(s,n)=  (-0.023360608429-0j)
s=  1 force(s,n)=  (-0.0154809333377-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0671296722168
all forces: n= 

s=  0 force(s,n)=  (-0.0671296722168-0j)
s=  1 force(s,n)=  (-0.0699710296752-0j)
actual force: n=  60 MOL[i].f[n]=  0.162048055869
all forces: n= 

s=  0 force(s,n)=  (0.162048055869-0j)
s=  1 force(s,n)=  (0.105206970931-0j)
actual force: n=  61 MOL[i].f[n]=  0.0257469683235
all forces: n= 

s=  0 force(s,n)=  (0.0257469683235-0j)
s=  1 force(s,n)=  (0.0329256829343-0j)
actual force: n=  62 MOL[i].f[n]=  0.00523597325108
all forces: n= 

s=  0 force(s,n)=  (0.00523597325108-0j)
s=  1 force(s,n)=  (0.0460540870295-0j)
actual force: n=  63 MOL[i].f[n]=  0.0188908277234
all forces: n= 

s=  0 force(s,n)=  (0.0188908277234-0j)
s=  1 force(s,n)=  (0.020148843093-0j)
actual force: n=  64 MOL[i].f[n]=  0.00275443496813
all forces: n= 

s=  0 force(s,n)=  (0.00275443496813-0j)
s=  1 force(s,n)=  (-0.000238820856008-0j)
actual force: n=  65 MOL[i].f[n]=  0.00885685655376
all forces: n= 

s=  0 force(s,n)=  (0.00885685655376-0j)
s=  1 force(s,n)=  (0.00942772058605-0j)
actual force: n=  66 MOL[i].f[n]=  -0.128382728618
all forces: n= 

s=  0 force(s,n)=  (-0.128382728618-0j)
s=  1 force(s,n)=  (-0.107171186197-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0472372077471
all forces: n= 

s=  0 force(s,n)=  (-0.0472372077471-0j)
s=  1 force(s,n)=  (-0.0230578709426-0j)
actual force: n=  68 MOL[i].f[n]=  0.0164641867944
all forces: n= 

s=  0 force(s,n)=  (0.0164641867944-0j)
s=  1 force(s,n)=  (0.0375608864003-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0349078951453
all forces: n= 

s=  0 force(s,n)=  (-0.0349078951453-0j)
s=  1 force(s,n)=  (-0.0357456651516-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0121098932247
all forces: n= 

s=  0 force(s,n)=  (-0.0121098932247-0j)
s=  1 force(s,n)=  (-0.00921005730647-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00835495102741
all forces: n= 

s=  0 force(s,n)=  (-0.00835495102741-0j)
s=  1 force(s,n)=  (-0.0101728250234-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00689527273315
all forces: n= 

s=  0 force(s,n)=  (-0.00689527273315-0j)
s=  1 force(s,n)=  (-0.00607211846104-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00188194334261
all forces: n= 

s=  0 force(s,n)=  (-0.00188194334261-0j)
s=  1 force(s,n)=  (-0.00284975241658-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0214153474763
all forces: n= 

s=  0 force(s,n)=  (-0.0214153474763-0j)
s=  1 force(s,n)=  (-0.0199949066682-0j)
actual force: n=  75 MOL[i].f[n]=  0.0364616363234
all forces: n= 

s=  0 force(s,n)=  (0.0364616363234-0j)
s=  1 force(s,n)=  (0.0358660792581-0j)
actual force: n=  76 MOL[i].f[n]=  0.00107387687472
all forces: n= 

s=  0 force(s,n)=  (0.00107387687472-0j)
s=  1 force(s,n)=  (0.00176995866584-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0270623924
all forces: n= 

s=  0 force(s,n)=  (-0.0270623924-0j)
s=  1 force(s,n)=  (-0.0263805275464-0j)
half  4.9471821017 -5.989228312 0.123889292221 -113.542924652
end  4.9471821017 -4.75033538979 0.123889292221 0.19399263567
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.9471821017 -4.75033538979 0.123889292221
n= 0 D(0,1,n)=  2.22414015722
n= 1 D(0,1,n)=  -3.84284175874
n= 2 D(0,1,n)=  -2.2324267466
n= 3 D(0,1,n)=  -3.97562228769
n= 4 D(0,1,n)=  -0.0283825910661
n= 5 D(0,1,n)=  -0.624343997436
n= 6 D(0,1,n)=  -0.432692158421
n= 7 D(0,1,n)=  3.75372732989
n= 8 D(0,1,n)=  -7.23353341038
n= 9 D(0,1,n)=  -5.32717748297
n= 10 D(0,1,n)=  -1.79776406931
n= 11 D(0,1,n)=  -3.29863639874
n= 12 D(0,1,n)=  6.9799297239
n= 13 D(0,1,n)=  8.82411104795
n= 14 D(0,1,n)=  9.58394314653
n= 15 D(0,1,n)=  4.69203243152
n= 16 D(0,1,n)=  -1.11550658999
n= 17 D(0,1,n)=  6.786299292
n= 18 D(0,1,n)=  -2.8351664263
n= 19 D(0,1,n)=  -0.39313273791
n= 20 D(0,1,n)=  -1.6767216363
n= 21 D(0,1,n)=  -0.863004957339
n= 22 D(0,1,n)=  -1.7573891688
n= 23 D(0,1,n)=  -1.5896986178
n= 24 D(0,1,n)=  0.140824378574
n= 25 D(0,1,n)=  -1.71168352594
n= 26 D(0,1,n)=  0.46664720249
n= 27 D(0,1,n)=  -2.55635886832
n= 28 D(0,1,n)=  -0.907684674502
n= 29 D(0,1,n)=  -0.994595774574
n= 30 D(0,1,n)=  0.489182162155
n= 31 D(0,1,n)=  -0.770960189118
n= 32 D(0,1,n)=  -1.63789854736
n= 33 D(0,1,n)=  -0.169677826375
n= 34 D(0,1,n)=  9.46805250849
n= 35 D(0,1,n)=  -1.28680225617
n= 36 D(0,1,n)=  4.42203171216
n= 37 D(0,1,n)=  -4.37055109915
n= 38 D(0,1,n)=  -0.751200418146
n= 39 D(0,1,n)=  -7.62255964941
n= 40 D(0,1,n)=  -5.85322721737
n= 41 D(0,1,n)=  4.72594884635
n= 42 D(0,1,n)=  -0.432849730159
n= 43 D(0,1,n)=  -0.700539754752
n= 44 D(0,1,n)=  0.0718916887778
n= 45 D(0,1,n)=  6.4371885469
n= 46 D(0,1,n)=  4.83601943006
n= 47 D(0,1,n)=  -3.07726593215
n= 48 D(0,1,n)=  0.0399744673155
n= 49 D(0,1,n)=  -0.319094892044
n= 50 D(0,1,n)=  2.08928961947
n= 51 D(0,1,n)=  0.770854223629
n= 52 D(0,1,n)=  0.358083221461
n= 53 D(0,1,n)=  -2.18543544513
n= 54 D(0,1,n)=  -12.2881845659
n= 55 D(0,1,n)=  0.742722216734
n= 56 D(0,1,n)=  2.46543737134
n= 57 D(0,1,n)=  -3.48886276684
n= 58 D(0,1,n)=  -4.97878765317
n= 59 D(0,1,n)=  1.01916250378
n= 60 D(0,1,n)=  1.84067898947
n= 61 D(0,1,n)=  0.762446720689
n= 62 D(0,1,n)=  4.52220878688
n= 63 D(0,1,n)=  -1.08429854395
n= 64 D(0,1,n)=  -0.0474926902747
n= 65 D(0,1,n)=  2.11727886607
n= 66 D(0,1,n)=  -3.28667020994
n= 67 D(0,1,n)=  -2.27387281901
n= 68 D(0,1,n)=  -10.4587413479
n= 69 D(0,1,n)=  16.0839624541
n= 70 D(0,1,n)=  1.88312885048
n= 71 D(0,1,n)=  2.81116221542
n= 72 D(0,1,n)=  0.0569499544318
n= 73 D(0,1,n)=  0.0322374839158
n= 74 D(0,1,n)=  0.0527133495317
n= 75 D(0,1,n)=  0.185376272301
n= 76 D(0,1,n)=  0.208382621475
n= 77 D(0,1,n)=  0.335317640018
v=  [0.00054039742255197146, 4.9001070855104547e-05, -5.7432348217901218e-05, -0.00016038124928142398, 0.00018158429422464531, 0.00026977598734965975, 0.00067952592306147171, 0.00082099585790680466, -0.00044248217893355982, 0.00050229638211465855, -0.00061167820629010614, -0.00087910780747130419, -0.00078331912929719371, -0.00051641860696476441, -8.0404807765598321e-06, 0.00018869282409500428, 0.00017058802398534957, 0.00011966580786380356, -0.0051304594168161402, -0.0024222032556575415, -0.0013608083146182254, -0.00038719384154449254, -0.0012909927184038533, -0.0030278814373739605, 0.0020543506398511941, 3.0854063585557799e-05, 0.00091161623676977736, 0.00031957025535251293, 0.00084385646621454595, 0.0023916267336094536, 0.00060635394485111099, -1.9717037483617523e-05, -0.00061780294527620928, -0.00071034762793671603, 0.00066792395605670826, -0.00018948321994536311, -0.002175428375540633, 0.0015748302144845637, -7.709237538596179e-05, 0.00062838466869748384, -0.00080582458411934525, -5.4109586898541478e-05, -0.00018395347016624301, 0.0021306791884989447, 0.0014418314159316084, -0.0010502077029860845, -0.00057361604750847783, 0.0010874931325716053, 0.00066560170570010928, 0.00042583129429106965, 5.37306772578288e-05, 0.0002007838732799515, -6.9537483196923793e-05, 0.00014937574733270672, -0.00038656529898743177, -1.164578617744655e-05, 0.00026057831587186536, -0.0016100065679502352, 0.0029165141957686403, -0.00270863769741078, 6.1374467678823008e-05, -5.568765039316879e-05, -0.00022112147700432979, -0.00062527059561953344, -0.00046592523007828505, 0.00017715411553675329, 0.00011762714926915651, 2.1403468768240409e-05, 0.00031365187326328571, 0.0013120283561932082, -3.1274167008951826e-05, -0.00053187524119319867, -0.00018493164595724998, 0.00039807906540194202, -0.00069488142410818656, 0.0002823307168724599, 0.00026755489660909912, -0.00021704773105286966]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999657
Pold_max = 1.9992599
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9992599
den_err = 1.9952503
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999882
Pold_max = 1.9999657
den_err = 1.9999175
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999976
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999924
Pold_max = 1.9999882
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999924
Pold_max = 1.9999924
den_err = 1.9999959
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999779
Pold_max = 1.9999997
den_err = 0.39999918
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999005
Pold_max = 1.6006438
den_err = 0.31999411
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9381754
Pold_max = 1.5182620
den_err = 0.25597981
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6453735
Pold_max = 1.4354324
den_err = 0.19510483
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6119923
Pold_max = 1.4006379
den_err = 0.12493432
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5889973
Pold_max = 1.3452486
den_err = 0.10168021
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5730129
Pold_max = 1.3328359
den_err = 0.082268454
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5617859
Pold_max = 1.3774249
den_err = 0.066383690
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5538024
Pold_max = 1.4165425
den_err = 0.053487396
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5496874
Pold_max = 1.4455912
den_err = 0.043058459
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5474398
Pold_max = 1.4672334
den_err = 0.034643640
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5460558
Pold_max = 1.4833970
den_err = 0.027863311
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5452520
Pold_max = 1.4954886
den_err = 0.022404887
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5448375
Pold_max = 1.5045421
den_err = 0.018013297
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5446827
Pold_max = 1.5113216
den_err = 0.014481485
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5446989
Pold_max = 1.5163948
den_err = 0.011641922
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5448248
Pold_max = 1.5202397
den_err = 0.0093593474
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5450182
Pold_max = 1.5251315
den_err = 0.0075247184
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5452499
Pold_max = 1.5290702
den_err = 0.0060502172
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5455001
Pold_max = 1.5322598
den_err = 0.0048651731
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5457550
Pold_max = 1.5348578
den_err = 0.0039127460
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5460057
Pold_max = 1.5369863
den_err = 0.0031472375
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5462462
Pold_max = 1.5387400
den_err = 0.0025319187
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5464730
Pold_max = 1.5401931
den_err = 0.0020806825
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5466840
Pold_max = 1.5414038
den_err = 0.0017479917
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5468783
Pold_max = 1.5424176
den_err = 0.0014685866
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5470555
Pold_max = 1.5432709
den_err = 0.0012339066
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5472162
Pold_max = 1.5439924
den_err = 0.0010367683
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5473609
Pold_max = 1.5446050
den_err = 0.00087114526
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5474904
Pold_max = 1.5451272
den_err = 0.00074864693
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5476058
Pold_max = 1.5455740
den_err = 0.00064578237
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5477081
Pold_max = 1.5459573
den_err = 0.00056084048
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5477983
Pold_max = 1.5462870
den_err = 0.00048820873
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5478775
Pold_max = 1.5465712
den_err = 0.00042576204
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5479466
Pold_max = 1.5468166
den_err = 0.00037197637
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5480067
Pold_max = 1.5470288
den_err = 0.00032556416
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5480585
Pold_max = 1.5472124
den_err = 0.00028543785
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5481029
Pold_max = 1.5473712
den_err = 0.00025125855
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5481407
Pold_max = 1.5475087
den_err = 0.00022799072
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5481725
Pold_max = 1.5476275
den_err = 0.00021587454
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5481991
Pold_max = 1.5477301
den_err = 0.00020387986
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5482209
Pold_max = 1.5478186
den_err = 0.00019214807
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5482386
Pold_max = 1.5478947
den_err = 0.00018077997
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5482526
Pold_max = 1.5479600
den_err = 0.00016984476
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5482634
Pold_max = 1.5480157
den_err = 0.00015938722
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5482713
Pold_max = 1.5480631
den_err = 0.00014943339
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5482767
Pold_max = 1.5481031
den_err = 0.00013999503
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5482799
Pold_max = 1.5481368
den_err = 0.00013107324
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5482813
Pold_max = 1.5481648
den_err = 0.00012266115
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5482810
Pold_max = 1.5481878
den_err = 0.00011474616
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5482793
Pold_max = 1.5482065
den_err = 0.00010731161
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5482763
Pold_max = 1.5482214
den_err = 0.00010033811
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5482724
Pold_max = 1.5482330
den_err = 9.3804523e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5482676
Pold_max = 1.5482416
den_err = 8.7688789e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5482621
Pold_max = 1.5482478
den_err = 8.1968463e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5482560
Pold_max = 1.5482518
den_err = 7.6621175e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5482494
Pold_max = 1.5482538
den_err = 7.1842880e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5482425
Pold_max = 1.5482543
den_err = 6.7892024e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5482352
Pold_max = 1.5482533
den_err = 6.4162147e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5482277
Pold_max = 1.5482511
den_err = 6.0639747e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5482201
Pold_max = 1.5482479
den_err = 5.7312414e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5482124
Pold_max = 1.5482439
den_err = 5.4168688e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5482047
Pold_max = 1.5482391
den_err = 5.1197943e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5481970
Pold_max = 1.5482338
den_err = 4.8390298e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5481893
Pold_max = 1.5482280
den_err = 4.5736535e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5481816
Pold_max = 1.5482218
den_err = 4.3228032e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5481741
Pold_max = 1.5482153
den_err = 4.0856711e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5481667
Pold_max = 1.5482085
den_err = 3.8614987e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5481595
Pold_max = 1.5482017
den_err = 3.6495727e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5481524
Pold_max = 1.5481947
den_err = 3.4492217e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5481454
Pold_max = 1.5481876
den_err = 3.2598129e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5481387
Pold_max = 1.5481806
den_err = 3.0807494e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5481321
Pold_max = 1.5481735
den_err = 2.9114679e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5481258
Pold_max = 1.5481666
den_err = 2.7514362e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5481196
Pold_max = 1.5481597
den_err = 2.6001517e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5481136
Pold_max = 1.5481529
den_err = 2.4571391e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5481079
Pold_max = 1.5481462
den_err = 2.3219491e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5481023
Pold_max = 1.5481397
den_err = 2.1941569e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5480970
Pold_max = 1.5481334
den_err = 2.0733606e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5480918
Pold_max = 1.5481272
den_err = 1.9591801e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5480868
Pold_max = 1.5481211
den_err = 1.8512558e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5480821
Pold_max = 1.5481153
den_err = 1.7492475e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5480775
Pold_max = 1.5481096
den_err = 1.6528332e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5480731
Pold_max = 1.5481041
den_err = 1.5617085e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5480689
Pold_max = 1.5480988
den_err = 1.4755852e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5480648
Pold_max = 1.5480936
den_err = 1.3941907e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.5480610
Pold_max = 1.5480887
den_err = 1.3172672e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.5480573
Pold_max = 1.5480839
den_err = 1.2445708e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.5480537
Pold_max = 1.5480793
den_err = 1.1758705e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.5480504
Pold_max = 1.5480749
den_err = 1.1109481e-05
Using constant lamb_min = 0.20000000
===============Iteration# 97 =====================
Pmax = 1.5480471
Pold_max = 1.5480707
den_err = 1.0495970e-05
Using constant lamb_min = 0.20000000
===============Iteration# 98 =====================
Pmax = 1.5480440
Pold_max = 1.5480666
den_err = 9.9162207e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9730000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7590000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.49439
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3700000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.78731
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3700000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.472
actual force: n=  0 MOL[i].f[n]=  -0.0362011362758
all forces: n= 

s=  0 force(s,n)=  (-0.0362011362758-0j)
s=  1 force(s,n)=  (-0.0407924947363-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0197880166537
all forces: n= 

s=  0 force(s,n)=  (-0.0197880166537-0j)
s=  1 force(s,n)=  (-0.0197235754537-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0102135768046
all forces: n= 

s=  0 force(s,n)=  (-0.0102135768046-0j)
s=  1 force(s,n)=  (-0.00686696080197-0j)
actual force: n=  3 MOL[i].f[n]=  0.131167025649
all forces: n= 

s=  0 force(s,n)=  (0.131167025649-0j)
s=  1 force(s,n)=  (0.132493838835-0j)
actual force: n=  4 MOL[i].f[n]=  0.0537672692501
all forces: n= 

s=  0 force(s,n)=  (0.0537672692501-0j)
s=  1 force(s,n)=  (0.0511270850291-0j)
actual force: n=  5 MOL[i].f[n]=  0.00977955382346
all forces: n= 

s=  0 force(s,n)=  (0.00977955382346-0j)
s=  1 force(s,n)=  (0.0117927154873-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0319315715446
all forces: n= 

s=  0 force(s,n)=  (-0.0319315715446-0j)
s=  1 force(s,n)=  (-0.0719309899586-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0539538202333
all forces: n= 

s=  0 force(s,n)=  (-0.0539538202333-0j)
s=  1 force(s,n)=  (-0.0546274194497-0j)
actual force: n=  8 MOL[i].f[n]=  -0.000805182792474
all forces: n= 

s=  0 force(s,n)=  (-0.000805182792474-0j)
s=  1 force(s,n)=  (0.00870975682748-0j)
actual force: n=  9 MOL[i].f[n]=  -0.120767568782
all forces: n= 

s=  0 force(s,n)=  (-0.120767568782-0j)
s=  1 force(s,n)=  (-0.112572815346-0j)
actual force: n=  10 MOL[i].f[n]=  -0.00739927831259
all forces: n= 

s=  0 force(s,n)=  (-0.00739927831259-0j)
s=  1 force(s,n)=  (-0.00891766194393-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0295240720262
all forces: n= 

s=  0 force(s,n)=  (-0.0295240720262-0j)
s=  1 force(s,n)=  (-0.0341878970387-0j)
actual force: n=  12 MOL[i].f[n]=  -0.00539799735812
all forces: n= 

s=  0 force(s,n)=  (-0.00539799735812-0j)
s=  1 force(s,n)=  (-0.00781999242609-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0106259462989
all forces: n= 

s=  0 force(s,n)=  (-0.0106259462989-0j)
s=  1 force(s,n)=  (-0.0112015783371-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0250096284528
all forces: n= 

s=  0 force(s,n)=  (-0.0250096284528-0j)
s=  1 force(s,n)=  (-0.0229183839194-0j)
actual force: n=  15 MOL[i].f[n]=  0.0998631379091
all forces: n= 

s=  0 force(s,n)=  (0.0998631379091-0j)
s=  1 force(s,n)=  (0.101701285548-0j)
actual force: n=  16 MOL[i].f[n]=  0.0330257851551
all forces: n= 

s=  0 force(s,n)=  (0.0330257851551-0j)
s=  1 force(s,n)=  (0.032169116858-0j)
actual force: n=  17 MOL[i].f[n]=  0.00950085855675
all forces: n= 

s=  0 force(s,n)=  (0.00950085855675-0j)
s=  1 force(s,n)=  (0.00620481850969-0j)
actual force: n=  18 MOL[i].f[n]=  0.0199901439588
all forces: n= 

s=  0 force(s,n)=  (0.0199901439588-0j)
s=  1 force(s,n)=  (0.0191842308033-0j)
actual force: n=  19 MOL[i].f[n]=  0.00493097792195
all forces: n= 

s=  0 force(s,n)=  (0.00493097792195-0j)
s=  1 force(s,n)=  (0.00562555803393-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00046359921766
all forces: n= 

s=  0 force(s,n)=  (-0.00046359921766-0j)
s=  1 force(s,n)=  (7.4688890052e-05-0j)
actual force: n=  21 MOL[i].f[n]=  0.0133000958135
all forces: n= 

s=  0 force(s,n)=  (0.0133000958135-0j)
s=  1 force(s,n)=  (0.0110405310616-0j)
actual force: n=  22 MOL[i].f[n]=  0.0136228784574
all forces: n= 

s=  0 force(s,n)=  (0.0136228784574-0j)
s=  1 force(s,n)=  (0.0126741788632-0j)
actual force: n=  23 MOL[i].f[n]=  0.0102196578979
all forces: n= 

s=  0 force(s,n)=  (0.0102196578979-0j)
s=  1 force(s,n)=  (0.0102613687098-0j)
actual force: n=  24 MOL[i].f[n]=  0.00826099217152
all forces: n= 

s=  0 force(s,n)=  (0.00826099217152-0j)
s=  1 force(s,n)=  (0.00947606591278-0j)
actual force: n=  25 MOL[i].f[n]=  -0.00321599558548
all forces: n= 

s=  0 force(s,n)=  (-0.00321599558548-0j)
s=  1 force(s,n)=  (-0.00196497636808-0j)
actual force: n=  26 MOL[i].f[n]=  0.0040538831378
all forces: n= 

s=  0 force(s,n)=  (0.0040538831378-0j)
s=  1 force(s,n)=  (0.00638047845694-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00781998199504
all forces: n= 

s=  0 force(s,n)=  (-0.00781998199504-0j)
s=  1 force(s,n)=  (-0.00783823866062-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0118292906063
all forces: n= 

s=  0 force(s,n)=  (-0.0118292906063-0j)
s=  1 force(s,n)=  (-0.0114913339505-0j)
actual force: n=  29 MOL[i].f[n]=  0.00447694931
all forces: n= 

s=  0 force(s,n)=  (0.00447694931-0j)
s=  1 force(s,n)=  (0.00445110913013-0j)
actual force: n=  30 MOL[i].f[n]=  -0.00236268607696
all forces: n= 

s=  0 force(s,n)=  (-0.00236268607696-0j)
s=  1 force(s,n)=  (-0.00250070324973-0j)
actual force: n=  31 MOL[i].f[n]=  0.00350714898976
all forces: n= 

s=  0 force(s,n)=  (0.00350714898976-0j)
s=  1 force(s,n)=  (0.00327884442628-0j)
actual force: n=  32 MOL[i].f[n]=  -0.00435748974654
all forces: n= 

s=  0 force(s,n)=  (-0.00435748974654-0j)
s=  1 force(s,n)=  (-0.00416501660384-0j)
actual force: n=  33 MOL[i].f[n]=  -0.160138002756
all forces: n= 

s=  0 force(s,n)=  (-0.160138002756-0j)
s=  1 force(s,n)=  (-0.0758669571863-0j)
actual force: n=  34 MOL[i].f[n]=  0.0356509560922
all forces: n= 

s=  0 force(s,n)=  (0.0356509560922-0j)
s=  1 force(s,n)=  (-0.00643110378833-0j)
actual force: n=  35 MOL[i].f[n]=  0.225636092072
all forces: n= 

s=  0 force(s,n)=  (0.225636092072-0j)
s=  1 force(s,n)=  (0.317683962007-0j)
actual force: n=  36 MOL[i].f[n]=  0.0945194980106
all forces: n= 

s=  0 force(s,n)=  (0.0945194980106-0j)
s=  1 force(s,n)=  (0.0839218087383-0j)
actual force: n=  37 MOL[i].f[n]=  -0.125846061339
all forces: n= 

s=  0 force(s,n)=  (-0.125846061339-0j)
s=  1 force(s,n)=  (-0.128018849976-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0517740009536
all forces: n= 

s=  0 force(s,n)=  (-0.0517740009536-0j)
s=  1 force(s,n)=  (-0.0537951070339-0j)
actual force: n=  39 MOL[i].f[n]=  0.0573400629363
all forces: n= 

s=  0 force(s,n)=  (0.0573400629363-0j)
s=  1 force(s,n)=  (-0.0236326416791-0j)
actual force: n=  40 MOL[i].f[n]=  0.0509729177539
all forces: n= 

s=  0 force(s,n)=  (0.0509729177539-0j)
s=  1 force(s,n)=  (0.10028464377-0j)
actual force: n=  41 MOL[i].f[n]=  -0.145385188812
all forces: n= 

s=  0 force(s,n)=  (-0.145385188812-0j)
s=  1 force(s,n)=  (-0.234694658583-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0312073064341
all forces: n= 

s=  0 force(s,n)=  (-0.0312073064341-0j)
s=  1 force(s,n)=  (-0.0237428845569-0j)
actual force: n=  43 MOL[i].f[n]=  0.0391588294983
all forces: n= 

s=  0 force(s,n)=  (0.0391588294983-0j)
s=  1 force(s,n)=  (0.0380930247329-0j)
actual force: n=  44 MOL[i].f[n]=  0.0108776011111
all forces: n= 

s=  0 force(s,n)=  (0.0108776011111-0j)
s=  1 force(s,n)=  (0.0142024815864-0j)
actual force: n=  45 MOL[i].f[n]=  0.176667819906
all forces: n= 

s=  0 force(s,n)=  (0.176667819906-0j)
s=  1 force(s,n)=  (0.168888004533-0j)
actual force: n=  46 MOL[i].f[n]=  0.00025285184989
all forces: n= 

s=  0 force(s,n)=  (0.00025285184989-0j)
s=  1 force(s,n)=  (-0.00344985839267-0j)
actual force: n=  47 MOL[i].f[n]=  -0.131744788295
all forces: n= 

s=  0 force(s,n)=  (-0.131744788295-0j)
s=  1 force(s,n)=  (-0.147505518381-0j)
actual force: n=  48 MOL[i].f[n]=  -0.310808590158
all forces: n= 

s=  0 force(s,n)=  (-0.310808590158-0j)
s=  1 force(s,n)=  (-0.234499821671-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0163332556222
all forces: n= 

s=  0 force(s,n)=  (-0.0163332556222-0j)
s=  1 force(s,n)=  (-0.0235536570335-0j)
actual force: n=  50 MOL[i].f[n]=  0.00422942206632
all forces: n= 

s=  0 force(s,n)=  (0.00422942206632-0j)
s=  1 force(s,n)=  (-0.0597536096298-0j)
actual force: n=  51 MOL[i].f[n]=  -0.043839051116
all forces: n= 

s=  0 force(s,n)=  (-0.043839051116-0j)
s=  1 force(s,n)=  (0.0205753889908-0j)
actual force: n=  52 MOL[i].f[n]=  0.0332831645908
all forces: n= 

s=  0 force(s,n)=  (0.0332831645908-0j)
s=  1 force(s,n)=  (0.0387165355176-0j)
actual force: n=  53 MOL[i].f[n]=  0.184503731008
all forces: n= 

s=  0 force(s,n)=  (0.184503731008-0j)
s=  1 force(s,n)=  (0.153520934658-0j)
actual force: n=  54 MOL[i].f[n]=  0.0938199937114
all forces: n= 

s=  0 force(s,n)=  (0.0938199937114-0j)
s=  1 force(s,n)=  (0.0338736351703-0j)
actual force: n=  55 MOL[i].f[n]=  0.0448171537788
all forces: n= 

s=  0 force(s,n)=  (0.0448171537788-0j)
s=  1 force(s,n)=  (0.0103290135534-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0168879320199
all forces: n= 

s=  0 force(s,n)=  (-0.0168879320199-0j)
s=  1 force(s,n)=  (0.0141222868286-0j)
actual force: n=  57 MOL[i].f[n]=  0.0221369473302
all forces: n= 

s=  0 force(s,n)=  (0.0221369473302-0j)
s=  1 force(s,n)=  (0.0235191008299-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0334739173426
all forces: n= 

s=  0 force(s,n)=  (-0.0334739173426-0j)
s=  1 force(s,n)=  (-0.0243859042997-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0140675013375
all forces: n= 

s=  0 force(s,n)=  (-0.0140675013375-0j)
s=  1 force(s,n)=  (-0.0177299739602-0j)
actual force: n=  60 MOL[i].f[n]=  0.166484970519
all forces: n= 

s=  0 force(s,n)=  (0.166484970519-0j)
s=  1 force(s,n)=  (0.106198042762-0j)
actual force: n=  61 MOL[i].f[n]=  0.0273194381419
all forces: n= 

s=  0 force(s,n)=  (0.0273194381419-0j)
s=  1 force(s,n)=  (0.0345305047615-0j)
actual force: n=  62 MOL[i].f[n]=  0.00488008572469
all forces: n= 

s=  0 force(s,n)=  (0.00488008572469-0j)
s=  1 force(s,n)=  (0.0484747452821-0j)
actual force: n=  63 MOL[i].f[n]=  0.0319890206098
all forces: n= 

s=  0 force(s,n)=  (0.0319890206098-0j)
s=  1 force(s,n)=  (0.0334688473849-0j)
actual force: n=  64 MOL[i].f[n]=  0.0066280210991
all forces: n= 

s=  0 force(s,n)=  (0.0066280210991-0j)
s=  1 force(s,n)=  (0.00302129367005-0j)
actual force: n=  65 MOL[i].f[n]=  0.0105000355675
all forces: n= 

s=  0 force(s,n)=  (0.0105000355675-0j)
s=  1 force(s,n)=  (0.0115356885716-0j)
actual force: n=  66 MOL[i].f[n]=  -0.134441658016
all forces: n= 

s=  0 force(s,n)=  (-0.134441658016-0j)
s=  1 force(s,n)=  (-0.112038124493-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0518461478348
all forces: n= 

s=  0 force(s,n)=  (-0.0518461478348-0j)
s=  1 force(s,n)=  (-0.0259801287871-0j)
actual force: n=  68 MOL[i].f[n]=  0.00400075566377
all forces: n= 

s=  0 force(s,n)=  (0.00400075566377-0j)
s=  1 force(s,n)=  (0.0259158946928-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0580572616903
all forces: n= 

s=  0 force(s,n)=  (-0.0580572616903-0j)
s=  1 force(s,n)=  (-0.0588063398699-0j)
actual force: n=  70 MOL[i].f[n]=  -0.013534787257
all forces: n= 

s=  0 force(s,n)=  (-0.013534787257-0j)
s=  1 force(s,n)=  (-0.0106697308782-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0135357784085
all forces: n= 

s=  0 force(s,n)=  (-0.0135357784085-0j)
s=  1 force(s,n)=  (-0.0152800342324-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00527360380383
all forces: n= 

s=  0 force(s,n)=  (-0.00527360380383-0j)
s=  1 force(s,n)=  (-0.00433975657332-0j)
actual force: n=  73 MOL[i].f[n]=  -0.000392160735479
all forces: n= 

s=  0 force(s,n)=  (-0.000392160735479-0j)
s=  1 force(s,n)=  (-0.00159092186024-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0164359225126
all forces: n= 

s=  0 force(s,n)=  (-0.0164359225126-0j)
s=  1 force(s,n)=  (-0.014754860879-0j)
actual force: n=  75 MOL[i].f[n]=  0.0327067074818
all forces: n= 

s=  0 force(s,n)=  (0.0327067074818-0j)
s=  1 force(s,n)=  (0.0320409798375-0j)
actual force: n=  76 MOL[i].f[n]=  0.00130128524173
all forces: n= 

s=  0 force(s,n)=  (0.00130128524173-0j)
s=  1 force(s,n)=  (0.00215690130267-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0224539645595
all forces: n= 

s=  0 force(s,n)=  (-0.0224539645595-0j)
s=  1 force(s,n)=  (-0.0216789085744-0j)
half  4.94397447672 -3.51144246759 0.131167025649 -113.537941193
end  4.94397447672 -2.1997722111 0.131167025649 0.187415635097
Hopping probability matrix = 

     -3.0598451      4.0598451
     0.32169764     0.67830236
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.94397447672 -4.40235757607 0.131167025649
n= 0 D(0,1,n)=  -1.07876294769
n= 1 D(0,1,n)=  -4.87136368588
n= 2 D(0,1,n)=  -1.07595332261
n= 3 D(0,1,n)=  -5.03451915008
n= 4 D(0,1,n)=  -2.24757051105
n= 5 D(0,1,n)=  -2.16930692745
n= 6 D(0,1,n)=  -1.37319138395
n= 7 D(0,1,n)=  1.98196849872
n= 8 D(0,1,n)=  -3.66446710342
n= 9 D(0,1,n)=  -2.24002511451
n= 10 D(0,1,n)=  -6.56548235383
n= 11 D(0,1,n)=  6.96306834587
n= 12 D(0,1,n)=  7.15343283974
n= 13 D(0,1,n)=  1.88403521996
n= 14 D(0,1,n)=  1.47998863461
n= 15 D(0,1,n)=  -3.51817500896
n= 16 D(0,1,n)=  7.55152648653
n= 17 D(0,1,n)=  -0.608360688739
n= 18 D(0,1,n)=  1.0548412538
n= 19 D(0,1,n)=  0.599470098952
n= 20 D(0,1,n)=  -0.0960230279583
n= 21 D(0,1,n)=  0.332867128768
n= 22 D(0,1,n)=  1.22791884277
n= 23 D(0,1,n)=  1.88231816266
n= 24 D(0,1,n)=  0.191963735432
n= 25 D(0,1,n)=  1.34147843515
n= 26 D(0,1,n)=  -0.293912648855
n= 27 D(0,1,n)=  0.615598265997
n= 28 D(0,1,n)=  -1.93180573091
n= 29 D(0,1,n)=  -2.12440473931
n= 30 D(0,1,n)=  0.613487985379
n= 31 D(0,1,n)=  0.596269392139
n= 32 D(0,1,n)=  -0.952465927827
n= 33 D(0,1,n)=  1.42932126628
n= 34 D(0,1,n)=  -2.92237247675
n= 35 D(0,1,n)=  9.29458051979
n= 36 D(0,1,n)=  2.50025701884
n= 37 D(0,1,n)=  -4.80650308667
n= 38 D(0,1,n)=  0.0495398197663
n= 39 D(0,1,n)=  0.676786725494
n= 40 D(0,1,n)=  6.692980926
n= 41 D(0,1,n)=  -4.96747399735
n= 42 D(0,1,n)=  -1.01811099808
n= 43 D(0,1,n)=  0.538076287114
n= 44 D(0,1,n)=  -0.379646072913
n= 45 D(0,1,n)=  -3.41671138374
n= 46 D(0,1,n)=  0.277223680838
n= 47 D(0,1,n)=  -0.0366947460418
n= 48 D(0,1,n)=  -3.92340142249
n= 49 D(0,1,n)=  -2.07112542678
n= 50 D(0,1,n)=  -2.34753656967
n= 51 D(0,1,n)=  1.39127441273
n= 52 D(0,1,n)=  -0.805028435435
n= 53 D(0,1,n)=  0.38916056466
n= 54 D(0,1,n)=  -5.74575643172
n= 55 D(0,1,n)=  -0.21352573971
n= 56 D(0,1,n)=  2.97964627163
n= 57 D(0,1,n)=  6.76667066232
n= 58 D(0,1,n)=  2.6459208055
n= 59 D(0,1,n)=  -2.6329683981
n= 60 D(0,1,n)=  -0.768821265959
n= 61 D(0,1,n)=  0.107344193671
n= 62 D(0,1,n)=  0.324629749103
n= 63 D(0,1,n)=  -3.66783178487
n= 64 D(0,1,n)=  0.123569114083
n= 65 D(0,1,n)=  -0.101896174313
n= 66 D(0,1,n)=  1.07969012112
n= 67 D(0,1,n)=  -0.0243512786099
n= 68 D(0,1,n)=  -4.87847563825
n= 69 D(0,1,n)=  8.18959344136
n= 70 D(0,1,n)=  0.821112851637
n= 71 D(0,1,n)=  2.83171058364
n= 72 D(0,1,n)=  -0.0331796183582
n= 73 D(0,1,n)=  -0.0685697422232
n= 74 D(0,1,n)=  -0.168728083398
n= 75 D(0,1,n)=  -0.177298346846
n= 76 D(0,1,n)=  0.138803634767
n= 77 D(0,1,n)=  0.303671414462
v=  [0.00048577245426306589, -6.6415292568543889e-05, -8.8262113612971397e-05, -0.00014116372346345367, 0.00018578815455284355, 0.00023536191981488933, 0.00062291778673994995, 0.00081131428114091214, -0.00051644172339825598, 0.00034721730381478809, -0.00074962990934357172, -0.0007669401344375798, -0.00064530892408357673, -0.00048847804978544441, -1.3128290453410667e-06, 0.00020961479721944899, 0.00035165228164789401, 0.00011618826134821989, -0.0046616982746224399, -0.0022257900465203445, -0.0013887185647091245, -0.0001631628059032882, -0.00085032834283689312, -0.0024684429948723919, 0.0021899803510865138, 0.0003152657779542085, 0.00088575977880250281, 0.00038102871404245792, 0.00025511363580659792, 0.0019345188150546343, 0.00072671294075799377, 0.00016043558600567148, -0.00089202516778128698, -0.00081129433615103686, 0.00064577548528851393, 0.0001465207031704914, -0.00055124402320170845, -0.00093948362281640941, -0.00062885980118364607, 0.00068489636312772217, -0.00065121409341960354, -0.00025310802703624872, -0.00076606833803370689, 0.0026850463273235406, 0.0014698376668689716, -0.0009570988885010674, -0.00056784554046689539, 0.00096641394310158658, 0.00030328683778735842, 0.00036952563326465951, 1.068527105039785e-05, 0.0001885385608807568, -5.522026904694226e-05, 0.00032569209754829733, -0.00041567552912304167, 2.5026983011010032e-05, 0.00030469138089274893, 0.000242160410010643, 0.0031821659156171652, -0.0034886967058161914, 0.00019809208182177613, -2.8586977626445954e-05, -0.00021017681780418254, -0.0011504116687153644, -0.00036435588502529797, 0.00026718528018563465, 1.6392228254631482e-05, -2.644343146222285e-05, 0.00021982391461792893, 0.0026300869162349887, 1.6913135802654785e-05, -4.9573977921842642e-06, -0.00025023552384649528, 0.00037748330098169721, -0.00091396315632719495, 0.00059612898816030241, 0.00031476985814481341, -0.00038915368273902433]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999651
Pold_max = 1.9992410
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9992410
den_err = 1.9950383
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999885
Pold_max = 1.9999651
den_err = 1.9999158
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999919
Pold_max = 1.9999885
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999920
Pold_max = 1.9999919
den_err = 1.9999960
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999766
Pold_max = 1.9999997
den_err = 0.39999920
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998977
Pold_max = 1.6006601
den_err = 0.31999371
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9356040
Pold_max = 1.5107745
den_err = 0.25597851
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6401932
Pold_max = 1.4299945
den_err = 0.19727093
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6068882
Pold_max = 1.3928310
den_err = 0.12551498
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5836258
Pold_max = 1.3378760
den_err = 0.10194633
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5672971
Pold_max = 1.3337940
den_err = 0.082375789
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5557362
Pold_max = 1.3760481
den_err = 0.066407814
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5474556
Pold_max = 1.4142979
den_err = 0.053467738
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5414489
Pold_max = 1.4425856
den_err = 0.043016671
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5385202
Pold_max = 1.4635596
den_err = 0.034591963
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5370608
Pold_max = 1.4791374
den_err = 0.027808722
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5361917
Pold_max = 1.4907171
den_err = 0.022351317
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5357218
Pold_max = 1.4993243
den_err = 0.017962867
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5355203
Pold_max = 1.5057157
den_err = 0.014435235
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5354976
Pold_max = 1.5104521
den_err = 0.011600242
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5355914
Pold_max = 1.5139508
den_err = 0.0093222461
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5357585
Pold_max = 1.5173401
den_err = 0.0074919884
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5359690
Pold_max = 1.5209904
den_err = 0.0060215361
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5362023
Pold_max = 1.5239440
den_err = 0.0048401677
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5364439
Pold_max = 1.5263490
den_err = 0.0038910305
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5366845
Pold_max = 1.5283197
den_err = 0.0031284367
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5369176
Pold_max = 1.5299445
den_err = 0.0025156800
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5371392
Pold_max = 1.5312925
den_err = 0.0020332213
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5373469
Pold_max = 1.5324175
den_err = 0.0017076888
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5375394
Pold_max = 1.5333618
den_err = 0.0014343546
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5377164
Pold_max = 1.5341589
den_err = 0.0012109818
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5378779
Pold_max = 1.5348350
den_err = 0.0010365876
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5380244
Pold_max = 1.5354112
den_err = 0.00088982477
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5381565
Pold_max = 1.5359046
den_err = 0.00076611176
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5382751
Pold_max = 1.5363285
den_err = 0.00066163280
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5383812
Pold_max = 1.5366941
den_err = 0.00057321333
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5384757
Pold_max = 1.5370103
den_err = 0.00049821414
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5385594
Pold_max = 1.5372845
den_err = 0.00043444191
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5386334
Pold_max = 1.5375227
den_err = 0.00038007408
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5386984
Pold_max = 1.5377301
den_err = 0.00033359596
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5387554
Pold_max = 1.5379107
den_err = 0.00029374818
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5388051
Pold_max = 1.5380683
den_err = 0.00025948303
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5388482
Pold_max = 1.5382057
den_err = 0.00022992814
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5388854
Pold_max = 1.5383256
den_err = 0.00020689013
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5389174
Pold_max = 1.5384301
den_err = 0.00019536043
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5389445
Pold_max = 1.5385212
den_err = 0.00018407375
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5389675
Pold_max = 1.5386004
den_err = 0.00017313027
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5389867
Pold_max = 1.5386692
den_err = 0.00016259900
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5390025
Pold_max = 1.5387289
den_err = 0.00015252489
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5390154
Pold_max = 1.5387804
den_err = 0.00014293438
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5390257
Pold_max = 1.5388249
den_err = 0.00013383984
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5390337
Pold_max = 1.5388630
den_err = 0.00012524306
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5390397
Pold_max = 1.5388955
den_err = 0.00011713798
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5390439
Pold_max = 1.5389232
den_err = 0.00010951283
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5390466
Pold_max = 1.5389465
den_err = 0.00010235182
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5390479
Pold_max = 1.5389660
den_err = 9.5636420e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5390481
Pold_max = 1.5389821
den_err = 8.9346360e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5390472
Pold_max = 1.5389952
den_err = 8.3460400e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5390455
Pold_max = 1.5390058
den_err = 7.7956903e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5390431
Pold_max = 1.5390141
den_err = 7.2814272e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5390401
Pold_max = 1.5390204
den_err = 6.8011260e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5390366
Pold_max = 1.5390249
den_err = 6.3527208e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5390326
Pold_max = 1.5390280
den_err = 5.9342196e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5390284
Pold_max = 1.5390297
den_err = 5.5437156e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5390238
Pold_max = 1.5390303
den_err = 5.1793931e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5390190
Pold_max = 1.5390299
den_err = 4.8518597e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5390141
Pold_max = 1.5390287
den_err = 4.5793758e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5390091
Pold_max = 1.5390267
den_err = 4.3222259e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5390039
Pold_max = 1.5390242
den_err = 4.0795194e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5389988
Pold_max = 1.5390212
den_err = 3.8504249e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5389936
Pold_max = 1.5390177
den_err = 3.6341652e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5389885
Pold_max = 1.5390139
den_err = 3.4300119e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5389834
Pold_max = 1.5390099
den_err = 3.2372813e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5389784
Pold_max = 1.5390056
den_err = 3.0553310e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5389735
Pold_max = 1.5390012
den_err = 2.8835567e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5389686
Pold_max = 1.5389966
den_err = 2.7213893e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5389639
Pold_max = 1.5389920
den_err = 2.5682927e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5389593
Pold_max = 1.5389873
den_err = 2.4237610e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5389548
Pold_max = 1.5389826
den_err = 2.2873175e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5389504
Pold_max = 1.5389780
den_err = 2.1585119e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5389461
Pold_max = 1.5389733
den_err = 2.0369192e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5389420
Pold_max = 1.5389687
den_err = 1.9221383e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5389380
Pold_max = 1.5389642
den_err = 1.8137902e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5389342
Pold_max = 1.5389598
den_err = 1.7115168e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5389304
Pold_max = 1.5389554
den_err = 1.6149802e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5389269
Pold_max = 1.5389512
den_err = 1.5238608e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5389234
Pold_max = 1.5389470
den_err = 1.4378569e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5389201
Pold_max = 1.5389430
den_err = 1.3566834e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5389169
Pold_max = 1.5389391
den_err = 1.2800708e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5389139
Pold_max = 1.5389353
den_err = 1.2077647e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.5389110
Pold_max = 1.5389316
den_err = 1.1395247e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.5389081
Pold_max = 1.5389281
den_err = 1.0751236e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.5389055
Pold_max = 1.5389246
den_err = 1.0143469e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.5389029
Pold_max = 1.5389213
den_err = 9.5699178e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8950000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7910000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.75970
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.4010000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.05373
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3380000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.425
actual force: n=  0 MOL[i].f[n]=  -0.13311716537
all forces: n= 

s=  0 force(s,n)=  (-0.13311716537-0j)
s=  1 force(s,n)=  (-0.137628037203-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0531856557769
all forces: n= 

s=  0 force(s,n)=  (-0.0531856557769-0j)
s=  1 force(s,n)=  (-0.0533480651819-0j)
actual force: n=  2 MOL[i].f[n]=  -0.026220000837
all forces: n= 

s=  0 force(s,n)=  (-0.026220000837-0j)
s=  1 force(s,n)=  (-0.0237541298659-0j)
actual force: n=  3 MOL[i].f[n]=  0.136624151346
all forces: n= 

s=  0 force(s,n)=  (0.136624151346-0j)
s=  1 force(s,n)=  (0.137214481533-0j)
actual force: n=  4 MOL[i].f[n]=  0.040629436848
all forces: n= 

s=  0 force(s,n)=  (0.040629436848-0j)
s=  1 force(s,n)=  (0.0379877054349-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0310021269135
all forces: n= 

s=  0 force(s,n)=  (-0.0310021269135-0j)
s=  1 force(s,n)=  (-0.0286914674685-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0688694191738
all forces: n= 

s=  0 force(s,n)=  (-0.0688694191738-0j)
s=  1 force(s,n)=  (-0.106935703761-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0684097895018
all forces: n= 

s=  0 force(s,n)=  (-0.0684097895018-0j)
s=  1 force(s,n)=  (-0.0703340719777-0j)
actual force: n=  8 MOL[i].f[n]=  0.00935436934576
all forces: n= 

s=  0 force(s,n)=  (0.00935436934576-0j)
s=  1 force(s,n)=  (0.0176489709932-0j)
actual force: n=  9 MOL[i].f[n]=  -0.105055882538
all forces: n= 

s=  0 force(s,n)=  (-0.105055882538-0j)
s=  1 force(s,n)=  (-0.0973543325505-0j)
actual force: n=  10 MOL[i].f[n]=  0.0182621414364
all forces: n= 

s=  0 force(s,n)=  (0.0182621414364-0j)
s=  1 force(s,n)=  (0.01741476649-0j)
actual force: n=  11 MOL[i].f[n]=  0.00942314755546
all forces: n= 

s=  0 force(s,n)=  (0.00942314755546-0j)
s=  1 force(s,n)=  (0.00531359565375-0j)
actual force: n=  12 MOL[i].f[n]=  0.0359161109853
all forces: n= 

s=  0 force(s,n)=  (0.0359161109853-0j)
s=  1 force(s,n)=  (0.0338244181033-0j)
actual force: n=  13 MOL[i].f[n]=  0.00834830068026
all forces: n= 

s=  0 force(s,n)=  (0.00834830068026-0j)
s=  1 force(s,n)=  (0.00801806799163-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0109299129742
all forces: n= 

s=  0 force(s,n)=  (-0.0109299129742-0j)
s=  1 force(s,n)=  (-0.00901514257916-0j)
actual force: n=  15 MOL[i].f[n]=  0.0911900349487
all forces: n= 

s=  0 force(s,n)=  (0.0911900349487-0j)
s=  1 force(s,n)=  (0.0928351795796-0j)
actual force: n=  16 MOL[i].f[n]=  0.0234736925797
all forces: n= 

s=  0 force(s,n)=  (0.0234736925797-0j)
s=  1 force(s,n)=  (0.0227356679576-0j)
actual force: n=  17 MOL[i].f[n]=  -0.00271354110474
all forces: n= 

s=  0 force(s,n)=  (-0.00271354110474-0j)
s=  1 force(s,n)=  (-0.00523052465111-0j)
actual force: n=  18 MOL[i].f[n]=  0.116520476051
all forces: n= 

s=  0 force(s,n)=  (0.116520476051-0j)
s=  1 force(s,n)=  (0.115739846071-0j)
actual force: n=  19 MOL[i].f[n]=  0.0395058847439
all forces: n= 

s=  0 force(s,n)=  (0.0395058847439-0j)
s=  1 force(s,n)=  (0.0401868643717-0j)
actual force: n=  20 MOL[i].f[n]=  0.0167383498312
all forces: n= 

s=  0 force(s,n)=  (0.0167383498312-0j)
s=  1 force(s,n)=  (0.0172362834373-0j)
actual force: n=  21 MOL[i].f[n]=  0.0234191258169
all forces: n= 

s=  0 force(s,n)=  (0.0234191258169-0j)
s=  1 force(s,n)=  (0.0212627629471-0j)
actual force: n=  22 MOL[i].f[n]=  0.0308441426646
all forces: n= 

s=  0 force(s,n)=  (0.0308441426646-0j)
s=  1 force(s,n)=  (0.0299757676861-0j)
actual force: n=  23 MOL[i].f[n]=  0.0516551940488
all forces: n= 

s=  0 force(s,n)=  (0.0516551940488-0j)
s=  1 force(s,n)=  (0.0516822395476-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0220515382594
all forces: n= 

s=  0 force(s,n)=  (-0.0220515382594-0j)
s=  1 force(s,n)=  (-0.020719853764-0j)
actual force: n=  25 MOL[i].f[n]=  -0.015492738622
all forces: n= 

s=  0 force(s,n)=  (-0.015492738622-0j)
s=  1 force(s,n)=  (-0.014342129526-0j)
actual force: n=  26 MOL[i].f[n]=  0.000129502919684
all forces: n= 

s=  0 force(s,n)=  (0.000129502919684-0j)
s=  1 force(s,n)=  (0.00248407444708-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0153837707904
all forces: n= 

s=  0 force(s,n)=  (-0.0153837707904-0j)
s=  1 force(s,n)=  (-0.0153723766474-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0258904878636
all forces: n= 

s=  0 force(s,n)=  (-0.0258904878636-0j)
s=  1 force(s,n)=  (-0.0255467343943-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0279442640244
all forces: n= 

s=  0 force(s,n)=  (-0.0279442640244-0j)
s=  1 force(s,n)=  (-0.0279407894672-0j)
actual force: n=  30 MOL[i].f[n]=  -0.013558082962
all forces: n= 

s=  0 force(s,n)=  (-0.013558082962-0j)
s=  1 force(s,n)=  (-0.0137481469972-0j)
actual force: n=  31 MOL[i].f[n]=  0.00472666538065
all forces: n= 

s=  0 force(s,n)=  (0.00472666538065-0j)
s=  1 force(s,n)=  (0.00451978147048-0j)
actual force: n=  32 MOL[i].f[n]=  0.00639274402324
all forces: n= 

s=  0 force(s,n)=  (0.00639274402324-0j)
s=  1 force(s,n)=  (0.00660940357222-0j)
actual force: n=  33 MOL[i].f[n]=  -0.12688412652
all forces: n= 

s=  0 force(s,n)=  (-0.12688412652-0j)
s=  1 force(s,n)=  (-0.042606701267-0j)
actual force: n=  34 MOL[i].f[n]=  0.0165468341819
all forces: n= 

s=  0 force(s,n)=  (0.0165468341819-0j)
s=  1 force(s,n)=  (-0.0272529419-0j)
actual force: n=  35 MOL[i].f[n]=  0.200939168443
all forces: n= 

s=  0 force(s,n)=  (0.200939168443-0j)
s=  1 force(s,n)=  (0.294901744319-0j)
actual force: n=  36 MOL[i].f[n]=  0.0890257246603
all forces: n= 

s=  0 force(s,n)=  (0.0890257246603-0j)
s=  1 force(s,n)=  (0.0780176064938-0j)
actual force: n=  37 MOL[i].f[n]=  -0.115465079358
all forces: n= 

s=  0 force(s,n)=  (-0.115465079358-0j)
s=  1 force(s,n)=  (-0.117533841662-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0470923146655
all forces: n= 

s=  0 force(s,n)=  (-0.0470923146655-0j)
s=  1 force(s,n)=  (-0.0490816594563-0j)
actual force: n=  39 MOL[i].f[n]=  -0.00778611198536
all forces: n= 

s=  0 force(s,n)=  (-0.00778611198536-0j)
s=  1 force(s,n)=  (-0.0880599960492-0j)
actual force: n=  40 MOL[i].f[n]=  0.110974329598
all forces: n= 

s=  0 force(s,n)=  (0.110974329598-0j)
s=  1 force(s,n)=  (0.162691747659-0j)
actual force: n=  41 MOL[i].f[n]=  -0.109323797586
all forces: n= 

s=  0 force(s,n)=  (-0.109323797586-0j)
s=  1 force(s,n)=  (-0.201143325952-0j)
actual force: n=  42 MOL[i].f[n]=  0.00383999541541
all forces: n= 

s=  0 force(s,n)=  (0.00383999541541-0j)
s=  1 force(s,n)=  (0.0116100465761-0j)
actual force: n=  43 MOL[i].f[n]=  -0.012448622878
all forces: n= 

s=  0 force(s,n)=  (-0.012448622878-0j)
s=  1 force(s,n)=  (-0.0141268535198-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00266029551676
all forces: n= 

s=  0 force(s,n)=  (-0.00266029551676-0j)
s=  1 force(s,n)=  (0.000810936194295-0j)
actual force: n=  45 MOL[i].f[n]=  0.229823350999
all forces: n= 

s=  0 force(s,n)=  (0.229823350999-0j)
s=  1 force(s,n)=  (0.221642859568-0j)
actual force: n=  46 MOL[i].f[n]=  0.00238748439529
all forces: n= 

s=  0 force(s,n)=  (0.00238748439529-0j)
s=  1 force(s,n)=  (0.000792927746534-0j)
actual force: n=  47 MOL[i].f[n]=  -0.15842121122
all forces: n= 

s=  0 force(s,n)=  (-0.15842121122-0j)
s=  1 force(s,n)=  (-0.170227958674-0j)
actual force: n=  48 MOL[i].f[n]=  -0.363652821678
all forces: n= 

s=  0 force(s,n)=  (-0.363652821678-0j)
s=  1 force(s,n)=  (-0.2885760725-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00993584598974
all forces: n= 

s=  0 force(s,n)=  (-0.00993584598974-0j)
s=  1 force(s,n)=  (-0.0198104600119-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0353409788585
all forces: n= 

s=  0 force(s,n)=  (-0.0353409788585-0j)
s=  1 force(s,n)=  (-0.0991682147327-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0603594951876
all forces: n= 

s=  0 force(s,n)=  (-0.0603594951876-0j)
s=  1 force(s,n)=  (0.00516286422928-0j)
actual force: n=  52 MOL[i].f[n]=  0.0267198235022
all forces: n= 

s=  0 force(s,n)=  (0.0267198235022-0j)
s=  1 force(s,n)=  (0.0320465611299-0j)
actual force: n=  53 MOL[i].f[n]=  0.180537846025
all forces: n= 

s=  0 force(s,n)=  (0.180537846025-0j)
s=  1 force(s,n)=  (0.145888653827-0j)
actual force: n=  54 MOL[i].f[n]=  0.151070112265
all forces: n= 

s=  0 force(s,n)=  (0.151070112265-0j)
s=  1 force(s,n)=  (0.0904408493171-0j)
actual force: n=  55 MOL[i].f[n]=  0.0494610724193
all forces: n= 

s=  0 force(s,n)=  (0.0494610724193-0j)
s=  1 force(s,n)=  (0.0148205566671-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0116206607515
all forces: n= 

s=  0 force(s,n)=  (-0.0116206607515-0j)
s=  1 force(s,n)=  (0.0189473794399-0j)
actual force: n=  57 MOL[i].f[n]=  0.0405266212398
all forces: n= 

s=  0 force(s,n)=  (0.0405266212398-0j)
s=  1 force(s,n)=  (0.0418118018237-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0434786930494
all forces: n= 

s=  0 force(s,n)=  (-0.0434786930494-0j)
s=  1 force(s,n)=  (-0.0330210376523-0j)
actual force: n=  59 MOL[i].f[n]=  0.0287722460075
all forces: n= 

s=  0 force(s,n)=  (0.0287722460075-0j)
s=  1 force(s,n)=  (0.0240090219739-0j)
actual force: n=  60 MOL[i].f[n]=  0.161036668166
all forces: n= 

s=  0 force(s,n)=  (0.161036668166-0j)
s=  1 force(s,n)=  (0.0994858047818-0j)
actual force: n=  61 MOL[i].f[n]=  0.0261646347105
all forces: n= 

s=  0 force(s,n)=  (0.0261646347105-0j)
s=  1 force(s,n)=  (0.033087963224-0j)
actual force: n=  62 MOL[i].f[n]=  0.00232249652061
all forces: n= 

s=  0 force(s,n)=  (0.00232249652061-0j)
s=  1 force(s,n)=  (0.0469607827003-0j)
actual force: n=  63 MOL[i].f[n]=  0.053487600611
all forces: n= 

s=  0 force(s,n)=  (0.053487600611-0j)
s=  1 force(s,n)=  (0.0550988451519-0j)
actual force: n=  64 MOL[i].f[n]=  0.012981444848
all forces: n= 

s=  0 force(s,n)=  (0.012981444848-0j)
s=  1 force(s,n)=  (0.00889550873287-0j)
actual force: n=  65 MOL[i].f[n]=  0.0136560834334
all forces: n= 

s=  0 force(s,n)=  (0.0136560834334-0j)
s=  1 force(s,n)=  (0.0150830026322-0j)
actual force: n=  66 MOL[i].f[n]=  -0.129130294418
all forces: n= 

s=  0 force(s,n)=  (-0.129130294418-0j)
s=  1 force(s,n)=  (-0.106310466178-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0537135420166
all forces: n= 

s=  0 force(s,n)=  (-0.0537135420166-0j)
s=  1 force(s,n)=  (-0.0270089776479-0j)
actual force: n=  68 MOL[i].f[n]=  -0.00684322864684
all forces: n= 

s=  0 force(s,n)=  (-0.00684322864684-0j)
s=  1 force(s,n)=  (0.0153962253636-0j)
actual force: n=  69 MOL[i].f[n]=  -0.109392286593
all forces: n= 

s=  0 force(s,n)=  (-0.109392286593-0j)
s=  1 force(s,n)=  (-0.109847683983-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0171825091868
all forces: n= 

s=  0 force(s,n)=  (-0.0171825091868-0j)
s=  1 force(s,n)=  (-0.0148107227043-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0270617556188
all forces: n= 

s=  0 force(s,n)=  (-0.0270617556188-0j)
s=  1 force(s,n)=  (-0.0285864884325-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00259083337167
all forces: n= 

s=  0 force(s,n)=  (-0.00259083337167-0j)
s=  1 force(s,n)=  (-0.00163238894022-0j)
actual force: n=  73 MOL[i].f[n]=  0.00247076469934
all forces: n= 

s=  0 force(s,n)=  (0.00247076469934-0j)
s=  1 force(s,n)=  (0.00122499303368-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00791753916755
all forces: n= 

s=  0 force(s,n)=  (-0.00791753916755-0j)
s=  1 force(s,n)=  (-0.0061419274189-0j)
actual force: n=  75 MOL[i].f[n]=  0.0253518563425
all forces: n= 

s=  0 force(s,n)=  (0.0253518563425-0j)
s=  1 force(s,n)=  (0.0246443936652-0j)
actual force: n=  76 MOL[i].f[n]=  0.00170631155532
all forces: n= 

s=  0 force(s,n)=  (0.00170631155532-0j)
s=  1 force(s,n)=  (0.00273695658266-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0148295202681
all forces: n= 

s=  0 force(s,n)=  (-0.0148295202681-0j)
s=  1 force(s,n)=  (-0.0139906854034-0j)
half  4.94115120225 -3.09068731958 0.136624151346 -113.514778283
end  4.94115120225 -1.72444580612 0.136624151346 0.165071329418
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.94115120225 -1.72444580612 0.136624151346
n= 0 D(0,1,n)=  0.241315783242
n= 1 D(0,1,n)=  3.37821415143
n= 2 D(0,1,n)=  0.850915056818
n= 3 D(0,1,n)=  -0.161626338613
n= 4 D(0,1,n)=  -0.429102146868
n= 5 D(0,1,n)=  -0.890309866283
n= 6 D(0,1,n)=  1.15946165418
n= 7 D(0,1,n)=  0.218945995662
n= 8 D(0,1,n)=  0.220873610763
n= 9 D(0,1,n)=  -4.05613444772
n= 10 D(0,1,n)=  -5.08295800305
n= 11 D(0,1,n)=  2.14470715678
n= 12 D(0,1,n)=  2.3798416455
n= 13 D(0,1,n)=  -0.976897219036
n= 14 D(0,1,n)=  -0.981601369468
n= 15 D(0,1,n)=  2.23058062867
n= 16 D(0,1,n)=  3.18294967137
n= 17 D(0,1,n)=  0.544461796421
n= 18 D(0,1,n)=  -0.646665111553
n= 19 D(0,1,n)=  -0.471609664627
n= 20 D(0,1,n)=  -0.871041368287
n= 21 D(0,1,n)=  0.697201735012
n= 22 D(0,1,n)=  0.931026940322
n= 23 D(0,1,n)=  1.02900264756
n= 24 D(0,1,n)=  0.05993529276
n= 25 D(0,1,n)=  0.884435743238
n= 26 D(0,1,n)=  -0.328062622398
n= 27 D(0,1,n)=  0.697154101202
n= 28 D(0,1,n)=  -1.24865209885
n= 29 D(0,1,n)=  -1.18180194272
n= 30 D(0,1,n)=  0.576342532403
n= 31 D(0,1,n)=  -0.792513746538
n= 32 D(0,1,n)=  -0.823365280235
n= 33 D(0,1,n)=  -7.84571665575
n= 34 D(0,1,n)=  0.885160294597
n= 35 D(0,1,n)=  2.98399560914
n= 36 D(0,1,n)=  0.872272344697
n= 37 D(0,1,n)=  -0.427033796706
n= 38 D(0,1,n)=  -0.961328933
n= 39 D(0,1,n)=  2.10398599092
n= 40 D(0,1,n)=  -0.642040451251
n= 41 D(0,1,n)=  -3.23264497128
n= 42 D(0,1,n)=  0.0115790159089
n= 43 D(0,1,n)=  0.462330587518
n= 44 D(0,1,n)=  -0.121778964629
n= 45 D(0,1,n)=  1.17765901917
n= 46 D(0,1,n)=  0.621783361804
n= 47 D(0,1,n)=  1.42124722649
n= 48 D(0,1,n)=  2.22463609252
n= 49 D(0,1,n)=  -1.99446531703
n= 50 D(0,1,n)=  2.24342623446
n= 51 D(0,1,n)=  -1.01176905329
n= 52 D(0,1,n)=  -1.35676137117
n= 53 D(0,1,n)=  0.119955777111
n= 54 D(0,1,n)=  -1.67709623696
n= 55 D(0,1,n)=  -3.30617657282
n= 56 D(0,1,n)=  -6.24400102381
n= 57 D(0,1,n)=  -0.611353301727
n= 58 D(0,1,n)=  0.968500959901
n= 59 D(0,1,n)=  -0.826412611207
n= 60 D(0,1,n)=  -2.58982423076
n= 61 D(0,1,n)=  -0.636044718531
n= 62 D(0,1,n)=  -0.300408369925
n= 63 D(0,1,n)=  0.484581259659
n= 64 D(0,1,n)=  1.35873076159
n= 65 D(0,1,n)=  0.389140840688
n= 66 D(0,1,n)=  2.71142096956
n= 67 D(0,1,n)=  4.05899886487
n= 68 D(0,1,n)=  3.48404473866
n= 69 D(0,1,n)=  1.1963411874
n= 70 D(0,1,n)=  0.450083450143
n= 71 D(0,1,n)=  1.46710914977
n= 72 D(0,1,n)=  -0.0832270609645
n= 73 D(0,1,n)=  -0.0578077091056
n= 74 D(0,1,n)=  -0.108344475648
n= 75 D(0,1,n)=  -0.140896815446
n= 76 D(0,1,n)=  0.0209020331295
n= 77 D(0,1,n)=  -0.0277780457644
v=  [0.00036417286959181778, -0.00011499921211780165, -0.0001122135041267641, -1.6360584712952114e-05, 0.00022290224598071169, 0.00020704216295902168, 0.00056000709641067779, 0.00074882345234536692, -0.0005078967140138761, 0.00025125108001162728, -0.00073294784728416943, -0.00075833229768070313, -0.00061250035152503616, -0.00048085206186261056, -1.1297062667365695e-05, 0.00029291487610209123, 0.00037309498034467125, 0.00011370950159993274, -0.0033933654654199328, -0.0017957659728494875, -0.0012065205598401755, 9.1755871424649649e-05, -0.00051458788382746298, -0.0019061729149813954, 0.001949947951496045, 0.00014662633049681556, 0.00088716942633820198, 0.00021357538837721277, -2.6705974931812682e-05, 0.0016303437198916155, 0.00057913234348020847, 0.00021188563996701502, -0.00082243974159406286, -0.00091068404839759326, 0.00065873679993866039, 0.00030391853281538163, 0.00041780666451359319, -0.0021963283717502252, -0.0011414626481347097, 0.00067879741717624155, -0.00056428669762929894, -0.00033874254320327387, -0.0007242697431632171, 0.0025495422737809022, 0.0014408801805931462, -0.00074716034337345984, -0.00056566462630702643, 0.00082169967252645592, -2.8901967148570004e-05, 0.00036044945783413052, -2.1597931038093281e-05, 0.00013340149778752182, -3.081230158959877e-05, 0.00049060942457506362, -0.00027767632476270471, 7.0208578088391233e-05, 0.00029407616446240685, 0.00068329526550434637, 0.002708897570301206, -0.0031755089739883917, 0.00034519551443676339, -4.6861628439652001e-06, -0.00020805526862964925, -0.00056819572659154622, -0.00022305203037521046, 0.00041583261884068701, -0.00010156543803211359, -7.5509563409291143e-05, 0.0002135727766902588, 0.0014393449036553918, -0.00017011957196458289, -0.00029952633270710871, -0.00027843691024528986, 0.00040437773222851191, -0.0010001460748555822, 0.00087208556045819145, 0.00033334316819029096, -0.00055057395613898217]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999745
Pold_max = 1.9998522
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9998522
den_err = 1.9993437
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999889
Pold_max = 1.9999745
den_err = 1.9999222
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999915
Pold_max = 1.9999889
den_err = 1.9999978
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999915
Pold_max = 1.9999915
den_err = 1.9999960
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999754
Pold_max = 1.9999997
den_err = 0.39999921
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998995
Pold_max = 1.6006811
den_err = 0.31999336
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9318960
Pold_max = 1.5135867
den_err = 0.25597769
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6348873
Pold_max = 1.4347680
den_err = 0.19898902
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6017125
Pold_max = 1.3862858
den_err = 0.12597356
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5782538
Pold_max = 1.3317625
den_err = 0.10213038
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5616471
Pold_max = 1.3317771
den_err = 0.082426238
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5498087
Pold_max = 1.3744815
den_err = 0.066391382
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5412778
Pold_max = 1.4119146
den_err = 0.053418594
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5350544
Pold_max = 1.4394934
den_err = 0.042953171
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5304568
Pold_max = 1.4598503
den_err = 0.034524167
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5286831
Pold_max = 1.4748911
den_err = 0.027742113
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5276904
Pold_max = 1.4860043
den_err = 0.022288764
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5271088
Pold_max = 1.4942070
den_err = 0.017905725
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5268078
Pold_max = 1.5002483
den_err = 0.014383977
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5266968
Pold_max = 1.5046824
den_err = 0.011554838
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5267128
Pold_max = 1.5079201
den_err = 0.0092823906
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5268116
Pold_max = 1.5102675
den_err = 0.0074572350
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5269622
Pold_max = 1.5134724
den_err = 0.0059913822
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5271430
Pold_max = 1.5161402
den_err = 0.0048141031
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5273389
Pold_max = 1.5183046
den_err = 0.0038685653
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5275397
Pold_max = 1.5200723
den_err = 0.0031091164
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5277382
Pold_max = 1.5215256
den_err = 0.0024990923
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5279298
Pold_max = 1.5227284
den_err = 0.0020566660
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5281115
Pold_max = 1.5237304
den_err = 0.0017236535
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5282818
Pold_max = 1.5245702
den_err = 0.0014445099
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5284396
Pold_max = 1.5252785
den_err = 0.0012192034
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5285846
Pold_max = 1.5258792
den_err = 0.0010413077
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5287172
Pold_max = 1.5263912
den_err = 0.00089365502
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5288375
Pold_max = 1.5268299
den_err = 0.00076916358
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5289462
Pold_max = 1.5272074
den_err = 0.00066400843
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5290441
Pold_max = 1.5275334
den_err = 0.00057500531
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5291318
Pold_max = 1.5278160
den_err = 0.00049950531
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5292101
Pold_max = 1.5280616
den_err = 0.00043530582
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5292797
Pold_max = 1.5282756
den_err = 0.00038057556
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5293414
Pold_max = 1.5284625
den_err = 0.00033379181
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5293960
Pold_max = 1.5286260
den_err = 0.00029368794
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5294440
Pold_max = 1.5287691
den_err = 0.00025920971
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5294860
Pold_max = 1.5288944
den_err = 0.00022947893
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5295228
Pold_max = 1.5290043
den_err = 0.00020376335
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5295547
Pold_max = 1.5291007
den_err = 0.00018452700
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5295824
Pold_max = 1.5291851
den_err = 0.00017372519
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5296062
Pold_max = 1.5292590
den_err = 0.00016325289
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5296265
Pold_max = 1.5293237
den_err = 0.00015317747
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5296438
Pold_max = 1.5293802
den_err = 0.00014354281
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5296583
Pold_max = 1.5294295
den_err = 0.00013437471
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5296704
Pold_max = 1.5294723
den_err = 0.00012568527
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5296804
Pold_max = 1.5295095
den_err = 0.00011747627
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5296885
Pold_max = 1.5295417
den_err = 0.00010974182
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5296949
Pold_max = 1.5295695
den_err = 0.00010247050
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5296999
Pold_max = 1.5295933
den_err = 9.5646959e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5297035
Pold_max = 1.5296136
den_err = 8.9253175e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5297061
Pold_max = 1.5296309
den_err = 8.3269451e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5297077
Pold_max = 1.5296454
den_err = 7.7675144e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5297084
Pold_max = 1.5296575
den_err = 7.2449232e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5297084
Pold_max = 1.5296676
den_err = 6.7570733e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5297078
Pold_max = 1.5296757
den_err = 6.3019018e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5297067
Pold_max = 1.5296823
den_err = 5.8774027e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5297051
Pold_max = 1.5296874
den_err = 5.4816430e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5297031
Pold_max = 1.5296912
den_err = 5.1127726e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5297008
Pold_max = 1.5296940
den_err = 4.7690306e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5296983
Pold_max = 1.5296958
den_err = 4.4487484e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5296956
Pold_max = 1.5296968
den_err = 4.1503511e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5296927
Pold_max = 1.5296971
den_err = 3.8723560e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5296896
Pold_max = 1.5296968
den_err = 3.6133713e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5296865
Pold_max = 1.5296960
den_err = 3.3720927e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5296833
Pold_max = 1.5296947
den_err = 3.1681851e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5296801
Pold_max = 1.5296931
den_err = 2.9815019e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5296769
Pold_max = 1.5296911
den_err = 2.8058119e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5296737
Pold_max = 1.5296889
den_err = 2.6404606e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5296705
Pold_max = 1.5296865
den_err = 2.4848349e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5296673
Pold_max = 1.5296840
den_err = 2.3383598e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5296642
Pold_max = 1.5296813
den_err = 2.2004955e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5296612
Pold_max = 1.5296785
den_err = 2.0707352e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5296582
Pold_max = 1.5296756
den_err = 1.9486023e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5296553
Pold_max = 1.5296727
den_err = 1.8336491e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5296524
Pold_max = 1.5296698
den_err = 1.7254541e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5296497
Pold_max = 1.5296669
den_err = 1.6236213e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5296470
Pold_max = 1.5296640
den_err = 1.5277775e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5296444
Pold_max = 1.5296611
den_err = 1.4375718e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5296419
Pold_max = 1.5296583
den_err = 1.3526739e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5296394
Pold_max = 1.5296555
den_err = 1.2727726e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5296371
Pold_max = 1.5296528
den_err = 1.1975752e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5296349
Pold_max = 1.5296501
den_err = 1.1268058e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5296327
Pold_max = 1.5296475
den_err = 1.0602049e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5296306
Pold_max = 1.5296450
den_err = 9.9752795e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Ground state calculations, time = 6.2710000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1520000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.94297
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7920000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.23790
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.8250000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  15.055
actual force: n=  0 MOL[i].f[n]=  -0.220358026118
all forces: n= 

s=  0 force(s,n)=  (-0.220358026118-0j)
s=  1 force(s,n)=  (-0.224758601711-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0823116670085
all forces: n= 

s=  0 force(s,n)=  (-0.0823116670085-0j)
s=  1 force(s,n)=  (-0.0823771453959-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0396614361885
all forces: n= 

s=  0 force(s,n)=  (-0.0396614361885-0j)
s=  1 force(s,n)=  (-0.0371336046007-0j)
actual force: n=  3 MOL[i].f[n]=  0.136288389503
all forces: n= 

s=  0 force(s,n)=  (0.136288389503-0j)
s=  1 force(s,n)=  (0.13702450635-0j)
actual force: n=  4 MOL[i].f[n]=  0.0284557822
all forces: n= 

s=  0 force(s,n)=  (0.0284557822-0j)
s=  1 force(s,n)=  (0.0258872368438-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0645882449795
all forces: n= 

s=  0 force(s,n)=  (-0.0645882449795-0j)
s=  1 force(s,n)=  (-0.0621337476452-0j)
actual force: n=  6 MOL[i].f[n]=  -0.101545782467
all forces: n= 

s=  0 force(s,n)=  (-0.101545782467-0j)
s=  1 force(s,n)=  (-0.138275549109-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0814458585629
all forces: n= 

s=  0 force(s,n)=  (-0.0814458585629-0j)
s=  1 force(s,n)=  (-0.0835713261708-0j)
actual force: n=  8 MOL[i].f[n]=  0.0210679638819
all forces: n= 

s=  0 force(s,n)=  (0.0210679638819-0j)
s=  1 force(s,n)=  (0.0285738442461-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0882258854917
all forces: n= 

s=  0 force(s,n)=  (-0.0882258854917-0j)
s=  1 force(s,n)=  (-0.0809579680046-0j)
actual force: n=  10 MOL[i].f[n]=  0.0432668751499
all forces: n= 

s=  0 force(s,n)=  (0.0432668751499-0j)
s=  1 force(s,n)=  (0.0423194835183-0j)
actual force: n=  11 MOL[i].f[n]=  0.0464444589148
all forces: n= 

s=  0 force(s,n)=  (0.0464444589148-0j)
s=  1 force(s,n)=  (0.0421563752409-0j)
actual force: n=  12 MOL[i].f[n]=  0.0756728957792
all forces: n= 

s=  0 force(s,n)=  (0.0756728957792-0j)
s=  1 force(s,n)=  (0.0734753779779-0j)
actual force: n=  13 MOL[i].f[n]=  0.0264226711284
all forces: n= 

s=  0 force(s,n)=  (0.0264226711284-0j)
s=  1 force(s,n)=  (0.026131927965-0j)
actual force: n=  14 MOL[i].f[n]=  0.000551123615243
all forces: n= 

s=  0 force(s,n)=  (0.000551123615243-0j)
s=  1 force(s,n)=  (0.00247097608668-0j)
actual force: n=  15 MOL[i].f[n]=  0.0784848547267
all forces: n= 

s=  0 force(s,n)=  (0.0784848547267-0j)
s=  1 force(s,n)=  (0.0801160465169-0j)
actual force: n=  16 MOL[i].f[n]=  0.0124806500641
all forces: n= 

s=  0 force(s,n)=  (0.0124806500641-0j)
s=  1 force(s,n)=  (0.011764233496-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0155020361668
all forces: n= 

s=  0 force(s,n)=  (-0.0155020361668-0j)
s=  1 force(s,n)=  (-0.0179754021709-0j)
actual force: n=  18 MOL[i].f[n]=  0.205806136675
all forces: n= 

s=  0 force(s,n)=  (0.205806136675-0j)
s=  1 force(s,n)=  (0.205054017044-0j)
actual force: n=  19 MOL[i].f[n]=  0.0709081263057
all forces: n= 

s=  0 force(s,n)=  (0.0709081263057-0j)
s=  1 force(s,n)=  (0.0715855589519-0j)
actual force: n=  20 MOL[i].f[n]=  0.0319661785448
all forces: n= 

s=  0 force(s,n)=  (0.0319661785448-0j)
s=  1 force(s,n)=  (0.0324233463345-0j)
actual force: n=  21 MOL[i].f[n]=  0.032279356652
all forces: n= 

s=  0 force(s,n)=  (0.032279356652-0j)
s=  1 force(s,n)=  (0.0302370499788-0j)
actual force: n=  22 MOL[i].f[n]=  0.0454467208465
all forces: n= 

s=  0 force(s,n)=  (0.0454467208465-0j)
s=  1 force(s,n)=  (0.0446805632903-0j)
actual force: n=  23 MOL[i].f[n]=  0.0867987509694
all forces: n= 

s=  0 force(s,n)=  (0.0867987509694-0j)
s=  1 force(s,n)=  (0.0868316317359-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0524115743939
all forces: n= 

s=  0 force(s,n)=  (-0.0524115743939-0j)
s=  1 force(s,n)=  (-0.0510573218105-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0275708052901
all forces: n= 

s=  0 force(s,n)=  (-0.0275708052901-0j)
s=  1 force(s,n)=  (-0.0264868194237-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00299544770968
all forces: n= 

s=  0 force(s,n)=  (-0.00299544770968-0j)
s=  1 force(s,n)=  (-0.000682793162889-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0215436975251
all forces: n= 

s=  0 force(s,n)=  (-0.0215436975251-0j)
s=  1 force(s,n)=  (-0.0215122018018-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0384352395984
all forces: n= 

s=  0 force(s,n)=  (-0.0384352395984-0j)
s=  1 force(s,n)=  (-0.0380840072806-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0569667155936
all forces: n= 

s=  0 force(s,n)=  (-0.0569667155936-0j)
s=  1 force(s,n)=  (-0.0569519184835-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0220312362502
all forces: n= 

s=  0 force(s,n)=  (-0.0220312362502-0j)
s=  1 force(s,n)=  (-0.0222310222177-0j)
actual force: n=  31 MOL[i].f[n]=  0.00565489646618
all forces: n= 

s=  0 force(s,n)=  (0.00565489646618-0j)
s=  1 force(s,n)=  (0.00543175261271-0j)
actual force: n=  32 MOL[i].f[n]=  0.0149105756603
all forces: n= 

s=  0 force(s,n)=  (0.0149105756603-0j)
s=  1 force(s,n)=  (0.0151349609686-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0818098420247
all forces: n= 

s=  0 force(s,n)=  (-0.0818098420247-0j)
s=  1 force(s,n)=  (0.00265411585482-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0156687436862
all forces: n= 

s=  0 force(s,n)=  (-0.0156687436862-0j)
s=  1 force(s,n)=  (-0.0616175282502-0j)
actual force: n=  35 MOL[i].f[n]=  0.1667737452
all forces: n= 

s=  0 force(s,n)=  (0.1667737452-0j)
s=  1 force(s,n)=  (0.262245996159-0j)
actual force: n=  36 MOL[i].f[n]=  0.0721429198222
all forces: n= 

s=  0 force(s,n)=  (0.0721429198222-0j)
s=  1 force(s,n)=  (0.0607373553194-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0888902639146
all forces: n= 

s=  0 force(s,n)=  (-0.0888902639146-0j)
s=  1 force(s,n)=  (-0.0906576242195-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0367832489741
all forces: n= 

s=  0 force(s,n)=  (-0.0367832489741-0j)
s=  1 force(s,n)=  (-0.0387410511896-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0754372749799
all forces: n= 

s=  0 force(s,n)=  (-0.0754372749799-0j)
s=  1 force(s,n)=  (-0.155578699553-0j)
actual force: n=  40 MOL[i].f[n]=  0.17627345594
all forces: n= 

s=  0 force(s,n)=  (0.17627345594-0j)
s=  1 force(s,n)=  (0.230225192125-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0735993964866
all forces: n= 

s=  0 force(s,n)=  (-0.0735993964866-0j)
s=  1 force(s,n)=  (-0.167436892401-0j)
actual force: n=  42 MOL[i].f[n]=  0.0453731193341
all forces: n= 

s=  0 force(s,n)=  (0.0453731193341-0j)
s=  1 force(s,n)=  (0.0535206142551-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0719419432513
all forces: n= 

s=  0 force(s,n)=  (-0.0719419432513-0j)
s=  1 force(s,n)=  (-0.0741559138336-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0168383779589
all forces: n= 

s=  0 force(s,n)=  (-0.0168383779589-0j)
s=  1 force(s,n)=  (-0.0132365267434-0j)
actual force: n=  45 MOL[i].f[n]=  0.265991758254
all forces: n= 

s=  0 force(s,n)=  (0.265991758254-0j)
s=  1 force(s,n)=  (0.258294978725-0j)
actual force: n=  46 MOL[i].f[n]=  0.00470872804987
all forces: n= 

s=  0 force(s,n)=  (0.00470872804987-0j)
s=  1 force(s,n)=  (0.00485562858308-0j)
actual force: n=  47 MOL[i].f[n]=  -0.177393486205
all forces: n= 

s=  0 force(s,n)=  (-0.177393486205-0j)
s=  1 force(s,n)=  (-0.185580732787-0j)
actual force: n=  48 MOL[i].f[n]=  -0.388870494042
all forces: n= 

s=  0 force(s,n)=  (-0.388870494042-0j)
s=  1 force(s,n)=  (-0.316394205539-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00309700337729
all forces: n= 

s=  0 force(s,n)=  (-0.00309700337729-0j)
s=  1 force(s,n)=  (-0.0154997767663-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0637271687458
all forces: n= 

s=  0 force(s,n)=  (-0.0637271687458-0j)
s=  1 force(s,n)=  (-0.125921329161-0j)
actual force: n=  51 MOL[i].f[n]=  -0.06648828006
all forces: n= 

s=  0 force(s,n)=  (-0.06648828006-0j)
s=  1 force(s,n)=  (-0.00110670997018-0j)
actual force: n=  52 MOL[i].f[n]=  0.0201719250011
all forces: n= 

s=  0 force(s,n)=  (0.0201719250011-0j)
s=  1 force(s,n)=  (0.0253677344471-0j)
actual force: n=  53 MOL[i].f[n]=  0.16918449352
all forces: n= 

s=  0 force(s,n)=  (0.16918449352-0j)
s=  1 force(s,n)=  (0.131626789415-0j)
actual force: n=  54 MOL[i].f[n]=  0.181749604433
all forces: n= 

s=  0 force(s,n)=  (0.181749604433-0j)
s=  1 force(s,n)=  (0.122072371723-0j)
actual force: n=  55 MOL[i].f[n]=  0.0521125965175
all forces: n= 

s=  0 force(s,n)=  (0.0521125965175-0j)
s=  1 force(s,n)=  (0.0178729924695-0j)
actual force: n=  56 MOL[i].f[n]=  -0.00894926737667
all forces: n= 

s=  0 force(s,n)=  (-0.00894926737667-0j)
s=  1 force(s,n)=  (0.0203225052257-0j)
actual force: n=  57 MOL[i].f[n]=  0.0509842116875
all forces: n= 

s=  0 force(s,n)=  (0.0509842116875-0j)
s=  1 force(s,n)=  (0.0521103412306-0j)
actual force: n=  58 MOL[i].f[n]=  -0.051576499028
all forces: n= 

s=  0 force(s,n)=  (-0.051576499028-0j)
s=  1 force(s,n)=  (-0.0396880661158-0j)
actual force: n=  59 MOL[i].f[n]=  0.0593872126672
all forces: n= 

s=  0 force(s,n)=  (0.0593872126672-0j)
s=  1 force(s,n)=  (0.0533027493367-0j)
actual force: n=  60 MOL[i].f[n]=  0.145187814732
all forces: n= 

s=  0 force(s,n)=  (0.145187814732-0j)
s=  1 force(s,n)=  (0.0830593846285-0j)
actual force: n=  61 MOL[i].f[n]=  0.022864213455
all forces: n= 

s=  0 force(s,n)=  (0.022864213455-0j)
s=  1 force(s,n)=  (0.02942185654-0j)
actual force: n=  62 MOL[i].f[n]=  -0.000237415700473
all forces: n= 

s=  0 force(s,n)=  (-0.000237415700473-0j)
s=  1 force(s,n)=  (0.0448352910155-0j)
actual force: n=  63 MOL[i].f[n]=  0.0655768181848
all forces: n= 

s=  0 force(s,n)=  (0.0655768181848-0j)
s=  1 force(s,n)=  (0.0673802404091-0j)
actual force: n=  64 MOL[i].f[n]=  0.0164739176855
all forces: n= 

s=  0 force(s,n)=  (0.0164739176855-0j)
s=  1 force(s,n)=  (0.0119462911004-0j)
actual force: n=  65 MOL[i].f[n]=  0.0150949023834
all forces: n= 

s=  0 force(s,n)=  (0.0150949023834-0j)
s=  1 force(s,n)=  (0.0168799360839-0j)
actual force: n=  66 MOL[i].f[n]=  -0.112745431584
all forces: n= 

s=  0 force(s,n)=  (-0.112745431584-0j)
s=  1 force(s,n)=  (-0.0897375174669-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0534208652403
all forces: n= 

s=  0 force(s,n)=  (-0.0534208652403-0j)
s=  1 force(s,n)=  (-0.0262246182146-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0188597661592
all forces: n= 

s=  0 force(s,n)=  (-0.0188597661592-0j)
s=  1 force(s,n)=  (0.00373269062045-0j)
actual force: n=  69 MOL[i].f[n]=  -0.138543388835
all forces: n= 

s=  0 force(s,n)=  (-0.138543388835-0j)
s=  1 force(s,n)=  (-0.138812604996-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0194132952266
all forces: n= 

s=  0 force(s,n)=  (-0.0194132952266-0j)
s=  1 force(s,n)=  (-0.017692820225-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0350642845985
all forces: n= 

s=  0 force(s,n)=  (-0.0350642845985-0j)
s=  1 force(s,n)=  (-0.036381032877-0j)
actual force: n=  72 MOL[i].f[n]=  0.000596779504366
all forces: n= 

s=  0 force(s,n)=  (0.000596779504366-0j)
s=  1 force(s,n)=  (0.00153559695121-0j)
actual force: n=  73 MOL[i].f[n]=  0.00606767981805
all forces: n= 

s=  0 force(s,n)=  (0.00606767981805-0j)
s=  1 force(s,n)=  (0.0048835977995-0j)
actual force: n=  74 MOL[i].f[n]=  0.00244365853538
all forces: n= 

s=  0 force(s,n)=  (0.00244365853538-0j)
s=  1 force(s,n)=  (0.0042204610173-0j)
actual force: n=  75 MOL[i].f[n]=  0.013876254483
all forces: n= 

s=  0 force(s,n)=  (0.013876254483-0j)
s=  1 force(s,n)=  (0.0131504052148-0j)
actual force: n=  76 MOL[i].f[n]=  0.00246394555645
all forces: n= 

s=  0 force(s,n)=  (0.00246394555645-0j)
s=  1 force(s,n)=  (0.00368159615379-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0034567710499
all forces: n= 

s=  0 force(s,n)=  (-0.0034567710499-0j)
s=  1 force(s,n)=  (-0.0025825222634-0j)
half  4.94082399055 -0.358204292665 0.136288389503 -113.482507299
end  4.94082399055 1.00467960236 0.136288389503 0.134310562995
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.94082399055 1.00467960236 0.136288389503
n= 0 D(0,1,n)=  0.734552570104
n= 1 D(0,1,n)=  -2.03684882649
n= 2 D(0,1,n)=  -0.026658374788
n= 3 D(0,1,n)=  0.371445582261
n= 4 D(0,1,n)=  -1.46703899821
n= 5 D(0,1,n)=  -1.34433245788
n= 6 D(0,1,n)=  0.537889449142
n= 7 D(0,1,n)=  -0.243352637927
n= 8 D(0,1,n)=  -1.14628990907
n= 9 D(0,1,n)=  -0.317567863956
n= 10 D(0,1,n)=  -2.64467614966
n= 11 D(0,1,n)=  3.75091688035
n= 12 D(0,1,n)=  4.37725142899
n= 13 D(0,1,n)=  4.10749784142
n= 14 D(0,1,n)=  -1.44774049746
n= 15 D(0,1,n)=  -5.59861159074
n= 16 D(0,1,n)=  1.92900121447
n= 17 D(0,1,n)=  -0.0967940870566
n= 18 D(0,1,n)=  0.354847160465
n= 19 D(0,1,n)=  0.138319076333
n= 20 D(0,1,n)=  -0.229685617372
n= 21 D(0,1,n)=  1.15869024124
n= 22 D(0,1,n)=  1.15377341978
n= 23 D(0,1,n)=  1.44052813509
n= 24 D(0,1,n)=  0.341866131896
n= 25 D(0,1,n)=  -0.717131440859
n= 26 D(0,1,n)=  -0.091727497283
n= 27 D(0,1,n)=  -0.985780576669
n= 28 D(0,1,n)=  -0.367593871552
n= 29 D(0,1,n)=  -0.340751661753
n= 30 D(0,1,n)=  0.171268254442
n= 31 D(0,1,n)=  -0.747015627849
n= 32 D(0,1,n)=  -0.34221989429
n= 33 D(0,1,n)=  -2.93365790607
n= 34 D(0,1,n)=  3.54744889051
n= 35 D(0,1,n)=  1.35212221328
n= 36 D(0,1,n)=  1.75613079976
n= 37 D(0,1,n)=  -1.92373320833
n= 38 D(0,1,n)=  -0.372272499615
n= 39 D(0,1,n)=  -0.381541426839
n= 40 D(0,1,n)=  0.404622968524
n= 41 D(0,1,n)=  -1.18004777507
n= 42 D(0,1,n)=  0.152286636602
n= 43 D(0,1,n)=  -0.460903474039
n= 44 D(0,1,n)=  0.00279825271413
n= 45 D(0,1,n)=  1.93353820567
n= 46 D(0,1,n)=  0.192648147268
n= 47 D(0,1,n)=  1.46423033174
n= 48 D(0,1,n)=  1.4218497095
n= 49 D(0,1,n)=  -0.800482381759
n= 50 D(0,1,n)=  -1.75222909816
n= 51 D(0,1,n)=  0.211459419522
n= 52 D(0,1,n)=  0.61928496968
n= 53 D(0,1,n)=  1.09836482285
n= 54 D(0,1,n)=  -0.580450504357
n= 55 D(0,1,n)=  -0.423391416489
n= 56 D(0,1,n)=  -0.0949933685357
n= 57 D(0,1,n)=  -1.69306879175
n= 58 D(0,1,n)=  0.551036352381
n= 59 D(0,1,n)=  -0.957244673968
n= 60 D(0,1,n)=  -0.906199407191
n= 61 D(0,1,n)=  -1.12776766326
n= 62 D(0,1,n)=  -2.06028067303
n= 63 D(0,1,n)=  -2.47817658352
n= 64 D(0,1,n)=  -0.81065756585
n= 65 D(0,1,n)=  -0.62334622526
n= 66 D(0,1,n)=  3.88030324536
n= 67 D(0,1,n)=  1.31228904418
n= 68 D(0,1,n)=  2.09641753477
n= 69 D(0,1,n)=  -1.5238318297
n= 70 D(0,1,n)=  -0.20209699783
n= 71 D(0,1,n)=  0.69857997919
n= 72 D(0,1,n)=  0.0190818888563
n= 73 D(0,1,n)=  0.0536521795725
n= 74 D(0,1,n)=  0.182908514552
n= 75 D(0,1,n)=  -0.0235742430177
n= 76 D(0,1,n)=  -0.0368838440101
n= 77 D(0,1,n)=  0.0197476460578
v=  [0.00016288068927397688, -0.0001901890983660074, -0.00014844334837409981, 0.00010813584302440921, 0.00024889597329155256, 0.00014804223051350813, 0.00046724727134334206, 0.00067442446295178625, -0.00048865159524352894, 0.00017065868606114013, -0.00069342451433427156, -0.00071590631228172889, -0.00054337483587815511, -0.00045671553652276161, -1.0793623441252413e-05, 0.00036460905401855786, 0.00038449577798042731, 9.9548734622901223e-05, -0.0011531525489606907, -0.0010239264980976615, -0.00085856666875219951, 0.00044311872617230382, -1.9897430491872458e-05, -0.00096136297784538561, 0.0013794446233348452, -0.00015348364253873131, 0.00085456378707876785, -2.0929132448643496e-05, -0.00044507600794709196, 0.0010102573894118516, 0.00033932093255488471, 0.00027343954846278376, -0.00066013717508282572, -0.00097476658480935812, 0.00064646330309590071, 0.00043455421594128739, 0.0012030869454022568, -0.003163904560613673, -0.0015418506579010923, 0.00061970658163545771, -0.00042620978806539889, -0.00039639374859013903, -0.00023038044698211029, 0.0017664496356777279, 0.0012575933631772645, -0.00050418275862768622, -0.00056136330743801358, 0.0006596546486107778, -0.00038412655771935728, 0.00035762041378591759, -7.9811289399871592e-05, 7.2665925343871863e-05, -1.2385694507456118e-05, 0.00064515571533913776, -0.00011165208324686701, 0.00011781228175108606, 0.00028590120676184926, 0.0012382616596219556, 0.0021474840907284879, -0.0025290753785722703, 0.00047782137017627236, 1.6199790160256485e-05, -0.00020827214261800176, 0.00014561211942883134, -4.3732386267227887e-05, 0.0005801415934815656, -0.0002045558947184165, -0.00012430834159817255, 0.00019634479767197357, -6.8708715013671569e-05, -0.00038143452797234222, -0.00068120330567319923, -0.00027194092729960502, 0.00047042481382159848, -0.00097354669593127977, 0.001023129475023521, 0.00036016337263207996, -0.00058820112936294972]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999737
Pold_max = 1.9998301
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9998301
den_err = 1.9992638
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999890
Pold_max = 1.9999737
den_err = 1.9999179
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999978
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999912
Pold_max = 1.9999890
den_err = 1.9999978
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999961
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999913
Pold_max = 1.9999912
den_err = 1.9999961
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999776
Pold_max = 1.9999997
den_err = 0.39999921
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999046
Pold_max = 1.6007070
den_err = 0.31999372
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9338326
Pold_max = 1.4958160
den_err = 0.25597884
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6298414
Pold_max = 1.4244969
den_err = 0.19061070
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5993571
Pold_max = 1.3700298
den_err = 0.12417043
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5777808
Pold_max = 1.3190462
den_err = 0.10106163
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5626672
Pold_max = 1.3365473
den_err = 0.081743217
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5520392
Pold_max = 1.3847940
den_err = 0.065937200
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5444947
Pold_max = 1.4203687
den_err = 0.053109621
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5390782
Pold_max = 1.4467028
den_err = 0.042740277
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5351442
Pold_max = 1.4662612
den_err = 0.034376621
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5322541
Pold_max = 1.4808246
den_err = 0.027639847
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5301071
Pold_max = 1.4916885
den_err = 0.022218264
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5284944
Pold_max = 1.4998016
den_err = 0.017857691
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5272696
Pold_max = 1.5058627
den_err = 0.014351902
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5263287
Pold_max = 1.5103890
den_err = 0.011534117
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5255971
Pold_max = 1.5137652
den_err = 0.0092697373
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5250210
Pold_max = 1.5162779
den_err = 0.0074502901
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5245614
Pold_max = 1.5181417
den_err = 0.0059884464
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5241894
Pold_max = 1.5195176
den_err = 0.0048139502
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5238840
Pold_max = 1.5205263
den_err = 0.0039660024
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5236294
Pold_max = 1.5212590
den_err = 0.0033482583
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5234140
Pold_max = 1.5217840
den_err = 0.0028360489
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5232291
Pold_max = 1.5221530
den_err = 0.0024102702
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5230681
Pold_max = 1.5224052
den_err = 0.0020553813
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5229262
Pold_max = 1.5225700
den_err = 0.0017587337
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5227995
Pold_max = 1.5226696
den_err = 0.0015100256
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5226853
Pold_max = 1.5227209
den_err = 0.0013008593
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5225813
Pold_max = 1.5227367
den_err = 0.0011243811
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5224859
Pold_max = 1.5227264
den_err = 0.00097499090
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5223979
Pold_max = 1.5226974
den_err = 0.00084810596
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5223161
Pold_max = 1.5226551
den_err = 0.00073997002
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5222399
Pold_max = 1.5226036
den_err = 0.00064749873
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5221686
Pold_max = 1.5225461
den_err = 0.00056815451
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5221017
Pold_max = 1.5224849
den_err = 0.00049984517
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5220388
Pold_max = 1.5224216
den_err = 0.00044084177
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5219795
Pold_max = 1.5223577
den_err = 0.00039896124
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5219236
Pold_max = 1.5222939
den_err = 0.00036193417
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5218709
Pold_max = 1.5222310
den_err = 0.00032856292
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5218210
Pold_max = 1.5221695
den_err = 0.00029845553
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5217739
Pold_max = 1.5221098
den_err = 0.00027126586
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5217294
Pold_max = 1.5220521
den_err = 0.00024668789
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5216873
Pold_max = 1.5219964
den_err = 0.00022445079
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5216475
Pold_max = 1.5219430
den_err = 0.00020431454
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5216099
Pold_max = 1.5218919
den_err = 0.00018606614
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5215744
Pold_max = 1.5218430
den_err = 0.00016951626
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5215408
Pold_max = 1.5217964
den_err = 0.00015449636
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5215091
Pold_max = 1.5217520
den_err = 0.00014085618
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5214791
Pold_max = 1.5217098
den_err = 0.00012846153
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5214508
Pold_max = 1.5216696
den_err = 0.00011719241
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5214242
Pold_max = 1.5216315
den_err = 0.00010694133
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5213990
Pold_max = 1.5215954
den_err = 9.7611867e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5213752
Pold_max = 1.5215611
den_err = 8.9117433e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5213528
Pold_max = 1.5215287
den_err = 8.1380138e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5213317
Pold_max = 1.5214980
den_err = 7.4329849e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5213118
Pold_max = 1.5214690
den_err = 6.7903334e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5212931
Pold_max = 1.5214415
den_err = 6.2043524e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5212754
Pold_max = 1.5214156
den_err = 5.6698859e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5212588
Pold_max = 1.5213911
den_err = 5.1822711e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5212431
Pold_max = 1.5213679
den_err = 4.7372876e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5212284
Pold_max = 1.5213461
den_err = 4.3311122e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5212146
Pold_max = 1.5213255
den_err = 3.9602787e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5212016
Pold_max = 1.5213061
den_err = 3.6216426e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5211893
Pold_max = 1.5212878
den_err = 3.3123494e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5211778
Pold_max = 1.5212705
den_err = 3.0298060e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5211670
Pold_max = 1.5212543
den_err = 2.7716557e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5211568
Pold_max = 1.5212390
den_err = 2.5357556e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5211473
Pold_max = 1.5212246
den_err = 2.3201561e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5211383
Pold_max = 1.5212110
den_err = 2.1230828e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5211299
Pold_max = 1.5211983
den_err = 1.9429200e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5211220
Pold_max = 1.5211863
den_err = 1.7807195e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5211146
Pold_max = 1.5211750
den_err = 1.6647830e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5211076
Pold_max = 1.5211644
den_err = 1.5563960e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5211011
Pold_max = 1.5211545
den_err = 1.4550648e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5210950
Pold_max = 1.5211451
den_err = 1.3603287e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5210893
Pold_max = 1.5211363
den_err = 1.2717578e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5210839
Pold_max = 1.5211280
den_err = 1.1889505e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5210788
Pold_max = 1.5211203
den_err = 1.1115316e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5210741
Pold_max = 1.5211130
den_err = 1.0391508e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5210696
Pold_max = 1.5211062
den_err = 9.7148047e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7710000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1510000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.92710
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.8240000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.22288
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 2.8240000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.57
actual force: n=  0 MOL[i].f[n]=  -0.255001568904
all forces: n= 

s=  0 force(s,n)=  (-0.255001568904-0j)
s=  1 force(s,n)=  (-0.259270262543-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0920573253135
all forces: n= 

s=  0 force(s,n)=  (-0.0920573253135-0j)
s=  1 force(s,n)=  (-0.0918487461246-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0429921917175
all forces: n= 

s=  0 force(s,n)=  (-0.0429921917175-0j)
s=  1 force(s,n)=  (-0.0398338716676-0j)
actual force: n=  3 MOL[i].f[n]=  0.132442802479
all forces: n= 

s=  0 force(s,n)=  (0.132442802479-0j)
s=  1 force(s,n)=  (0.134028618323-0j)
actual force: n=  4 MOL[i].f[n]=  0.0216863628811
all forces: n= 

s=  0 force(s,n)=  (0.0216863628811-0j)
s=  1 force(s,n)=  (0.0192782667937-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0800478078814
all forces: n= 

s=  0 force(s,n)=  (-0.0800478078814-0j)
s=  1 force(s,n)=  (-0.077547990348-0j)
actual force: n=  6 MOL[i].f[n]=  -0.127959801943
all forces: n= 

s=  0 force(s,n)=  (-0.127959801943-0j)
s=  1 force(s,n)=  (-0.163715834308-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0924179484163
all forces: n= 

s=  0 force(s,n)=  (-0.0924179484163-0j)
s=  1 force(s,n)=  (-0.0941969513469-0j)
actual force: n=  8 MOL[i].f[n]=  0.0338338963735
all forces: n= 

s=  0 force(s,n)=  (0.0338338963735-0j)
s=  1 force(s,n)=  (0.0405428412377-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0766716424795
all forces: n= 

s=  0 force(s,n)=  (-0.0766716424795-0j)
s=  1 force(s,n)=  (-0.0697742506183-0j)
actual force: n=  10 MOL[i].f[n]=  0.0645433689336
all forces: n= 

s=  0 force(s,n)=  (0.0645433689336-0j)
s=  1 force(s,n)=  (0.0631290264478-0j)
actual force: n=  11 MOL[i].f[n]=  0.0794844763808
all forces: n= 

s=  0 force(s,n)=  (0.0794844763808-0j)
s=  1 force(s,n)=  (0.0747001984315-0j)
actual force: n=  12 MOL[i].f[n]=  0.110387112571
all forces: n= 

s=  0 force(s,n)=  (0.110387112571-0j)
s=  1 force(s,n)=  (0.107801805775-0j)
actual force: n=  13 MOL[i].f[n]=  0.0399509634086
all forces: n= 

s=  0 force(s,n)=  (0.0399509634086-0j)
s=  1 force(s,n)=  (0.0395319076011-0j)
actual force: n=  14 MOL[i].f[n]=  0.00246723279351
all forces: n= 

s=  0 force(s,n)=  (0.00246723279351-0j)
s=  1 force(s,n)=  (0.00447868505073-0j)
actual force: n=  15 MOL[i].f[n]=  0.0620231252153
all forces: n= 

s=  0 force(s,n)=  (0.0620231252153-0j)
s=  1 force(s,n)=  (0.0637631574637-0j)
actual force: n=  16 MOL[i].f[n]=  0.000310108341806
all forces: n= 

s=  0 force(s,n)=  (0.000310108341806-0j)
s=  1 force(s,n)=  (-0.000399122978613-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0286060758253
all forces: n= 

s=  0 force(s,n)=  (-0.0286060758253-0j)
s=  1 force(s,n)=  (-0.0314644857245-0j)
actual force: n=  18 MOL[i].f[n]=  0.244768295746
all forces: n= 

s=  0 force(s,n)=  (0.244768295746-0j)
s=  1 force(s,n)=  (0.244044860994-0j)
actual force: n=  19 MOL[i].f[n]=  0.0841805059968
all forces: n= 

s=  0 force(s,n)=  (0.0841805059968-0j)
s=  1 force(s,n)=  (0.0848455365433-0j)
actual force: n=  20 MOL[i].f[n]=  0.0382161990673
all forces: n= 

s=  0 force(s,n)=  (0.0382161990673-0j)
s=  1 force(s,n)=  (0.0386395071843-0j)
actual force: n=  21 MOL[i].f[n]=  0.0368077672632
all forces: n= 

s=  0 force(s,n)=  (0.0368077672632-0j)
s=  1 force(s,n)=  (0.034880000083-0j)
actual force: n=  22 MOL[i].f[n]=  0.0528184776198
all forces: n= 

s=  0 force(s,n)=  (0.0528184776198-0j)
s=  1 force(s,n)=  (0.0521572808584-0j)
actual force: n=  23 MOL[i].f[n]=  0.104422049821
all forces: n= 

s=  0 force(s,n)=  (0.104422049821-0j)
s=  1 force(s,n)=  (0.104473360482-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0756037126643
all forces: n= 

s=  0 force(s,n)=  (-0.0756037126643-0j)
s=  1 force(s,n)=  (-0.0742808764674-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0367538933356
all forces: n= 

s=  0 force(s,n)=  (-0.0367538933356-0j)
s=  1 force(s,n)=  (-0.0357258818838-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00469408729731
all forces: n= 

s=  0 force(s,n)=  (-0.00469408729731-0j)
s=  1 force(s,n)=  (-0.00247304134443-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0245693002447
all forces: n= 

s=  0 force(s,n)=  (-0.0245693002447-0j)
s=  1 force(s,n)=  (-0.0245282273469-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0460906168113
all forces: n= 

s=  0 force(s,n)=  (-0.0460906168113-0j)
s=  1 force(s,n)=  (-0.0457326849726-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0745467982039
all forces: n= 

s=  0 force(s,n)=  (-0.0745467982039-0j)
s=  1 force(s,n)=  (-0.0745349531582-0j)
actual force: n=  30 MOL[i].f[n]=  -0.026904813747
all forces: n= 

s=  0 force(s,n)=  (-0.026904813747-0j)
s=  1 force(s,n)=  (-0.0270819378117-0j)
actual force: n=  31 MOL[i].f[n]=  0.00617524790312
all forces: n= 

s=  0 force(s,n)=  (0.00617524790312-0j)
s=  1 force(s,n)=  (0.00591527266854-0j)
actual force: n=  32 MOL[i].f[n]=  0.020275119593
all forces: n= 

s=  0 force(s,n)=  (0.020275119593-0j)
s=  1 force(s,n)=  (0.0204921389033-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0223946036546
all forces: n= 

s=  0 force(s,n)=  (-0.0223946036546-0j)
s=  1 force(s,n)=  (0.0622872206836-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0672669696405
all forces: n= 

s=  0 force(s,n)=  (-0.0672669696405-0j)
s=  1 force(s,n)=  (-0.115717219814-0j)
actual force: n=  35 MOL[i].f[n]=  0.123477360155
all forces: n= 

s=  0 force(s,n)=  (0.123477360155-0j)
s=  1 force(s,n)=  (0.220342400531-0j)
actual force: n=  36 MOL[i].f[n]=  0.0399619850081
all forces: n= 

s=  0 force(s,n)=  (0.0399619850081-0j)
s=  1 force(s,n)=  (0.0280134229435-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0403722097451
all forces: n= 

s=  0 force(s,n)=  (-0.0403722097451-0j)
s=  1 force(s,n)=  (-0.0415681590975-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0193109632581
all forces: n= 

s=  0 force(s,n)=  (-0.0193109632581-0j)
s=  1 force(s,n)=  (-0.0212056596865-0j)
actual force: n=  39 MOL[i].f[n]=  -0.131808759094
all forces: n= 

s=  0 force(s,n)=  (-0.131808759094-0j)
s=  1 force(s,n)=  (-0.212267540895-0j)
actual force: n=  40 MOL[i].f[n]=  0.228098695092
all forces: n= 

s=  0 force(s,n)=  (0.228098695092-0j)
s=  1 force(s,n)=  (0.283893473966-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0431430603439
all forces: n= 

s=  0 force(s,n)=  (-0.0431430603439-0j)
s=  1 force(s,n)=  (-0.138595649214-0j)
actual force: n=  42 MOL[i].f[n]=  0.0800008360425
all forces: n= 

s=  0 force(s,n)=  (0.0800008360425-0j)
s=  1 force(s,n)=  (0.0885657996137-0j)
actual force: n=  43 MOL[i].f[n]=  -0.12006794007
all forces: n= 

s=  0 force(s,n)=  (-0.12006794007-0j)
s=  1 force(s,n)=  (-0.122652483912-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0272891850337
all forces: n= 

s=  0 force(s,n)=  (-0.0272891850337-0j)
s=  1 force(s,n)=  (-0.0235936209687-0j)
actual force: n=  45 MOL[i].f[n]=  0.282634222009
all forces: n= 

s=  0 force(s,n)=  (0.282634222009-0j)
s=  1 force(s,n)=  (0.276300147987-0j)
actual force: n=  46 MOL[i].f[n]=  0.00701141341435
all forces: n= 

s=  0 force(s,n)=  (0.00701141341435-0j)
s=  1 force(s,n)=  (0.00870935979657-0j)
actual force: n=  47 MOL[i].f[n]=  -0.190017447082
all forces: n= 

s=  0 force(s,n)=  (-0.190017447082-0j)
s=  1 force(s,n)=  (-0.194634619036-0j)
actual force: n=  48 MOL[i].f[n]=  -0.385135278306
all forces: n= 

s=  0 force(s,n)=  (-0.385135278306-0j)
s=  1 force(s,n)=  (-0.316104637025-0j)
actual force: n=  49 MOL[i].f[n]=  0.00352643315131
all forces: n= 

s=  0 force(s,n)=  (0.00352643315131-0j)
s=  1 force(s,n)=  (-0.0112249559953-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0803138790494
all forces: n= 

s=  0 force(s,n)=  (-0.0803138790494-0j)
s=  1 force(s,n)=  (-0.14015673217-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0585295356083
all forces: n= 

s=  0 force(s,n)=  (-0.0585295356083-0j)
s=  1 force(s,n)=  (0.00567481220581-0j)
actual force: n=  52 MOL[i].f[n]=  0.0148169303129
all forces: n= 

s=  0 force(s,n)=  (0.0148169303129-0j)
s=  1 force(s,n)=  (0.0197196892717-0j)
actual force: n=  53 MOL[i].f[n]=  0.151404840665
all forces: n= 

s=  0 force(s,n)=  (0.151404840665-0j)
s=  1 force(s,n)=  (0.111208027862-0j)
actual force: n=  54 MOL[i].f[n]=  0.173980584585
all forces: n= 

s=  0 force(s,n)=  (0.173980584585-0j)
s=  1 force(s,n)=  (0.116482467412-0j)
actual force: n=  55 MOL[i].f[n]=  0.0515411410799
all forces: n= 

s=  0 force(s,n)=  (0.0515411410799-0j)
s=  1 force(s,n)=  (0.018272959043-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0136122015416
all forces: n= 

s=  0 force(s,n)=  (-0.0136122015416-0j)
s=  1 force(s,n)=  (0.0143150077559-0j)
actual force: n=  57 MOL[i].f[n]=  0.0541468767446
all forces: n= 

s=  0 force(s,n)=  (0.0541468767446-0j)
s=  1 force(s,n)=  (0.0550786781638-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0570526896246
all forces: n= 

s=  0 force(s,n)=  (-0.0570526896246-0j)
s=  1 force(s,n)=  (-0.0436246146711-0j)
actual force: n=  59 MOL[i].f[n]=  0.0780920618037
all forces: n= 

s=  0 force(s,n)=  (0.0780920618037-0j)
s=  1 force(s,n)=  (0.0705503832372-0j)
actual force: n=  60 MOL[i].f[n]=  0.120043950118
all forces: n= 

s=  0 force(s,n)=  (0.120043950118-0j)
s=  1 force(s,n)=  (0.0580001134129-0j)
actual force: n=  61 MOL[i].f[n]=  0.0182098210567
all forces: n= 

s=  0 force(s,n)=  (0.0182098210567-0j)
s=  1 force(s,n)=  (0.0244180621534-0j)
actual force: n=  62 MOL[i].f[n]=  -0.000858386290077
all forces: n= 

s=  0 force(s,n)=  (-0.000858386290077-0j)
s=  1 force(s,n)=  (0.0443550175128-0j)
actual force: n=  63 MOL[i].f[n]=  0.0647599395554
all forces: n= 

s=  0 force(s,n)=  (0.0647599395554-0j)
s=  1 force(s,n)=  (0.0668397310222-0j)
actual force: n=  64 MOL[i].f[n]=  0.0160029292937
all forces: n= 

s=  0 force(s,n)=  (0.0160029292937-0j)
s=  1 force(s,n)=  (0.0110914472716-0j)
actual force: n=  65 MOL[i].f[n]=  0.0141472059724
all forces: n= 

s=  0 force(s,n)=  (0.0141472059724-0j)
s=  1 force(s,n)=  (0.0162491521727-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0873879300987
all forces: n= 

s=  0 force(s,n)=  (-0.0873879300987-0j)
s=  1 force(s,n)=  (-0.0646778517959-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0510302288536
all forces: n= 

s=  0 force(s,n)=  (-0.0510302288536-0j)
s=  1 force(s,n)=  (-0.0238212272857-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0305786929859
all forces: n= 

s=  0 force(s,n)=  (-0.0305786929859-0j)
s=  1 force(s,n)=  (-0.00796337745588-0j)
actual force: n=  69 MOL[i].f[n]=  -0.13344698385
all forces: n= 

s=  0 force(s,n)=  (-0.13344698385-0j)
s=  1 force(s,n)=  (-0.133670398811-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0190904354762
all forces: n= 

s=  0 force(s,n)=  (-0.0190904354762-0j)
s=  1 force(s,n)=  (-0.0181648014189-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0331372017558
all forces: n= 

s=  0 force(s,n)=  (-0.0331372017558-0j)
s=  1 force(s,n)=  (-0.0342715850838-0j)
actual force: n=  72 MOL[i].f[n]=  0.00370679260407
all forces: n= 

s=  0 force(s,n)=  (0.00370679260407-0j)
s=  1 force(s,n)=  (0.00459086872231-0j)
actual force: n=  73 MOL[i].f[n]=  0.00980274880832
all forces: n= 

s=  0 force(s,n)=  (0.00980274880832-0j)
s=  1 force(s,n)=  (0.00877507815775-0j)
actual force: n=  74 MOL[i].f[n]=  0.0129899427747
all forces: n= 

s=  0 force(s,n)=  (0.0129899427747-0j)
s=  1 force(s,n)=  (0.0146960119798-0j)
actual force: n=  75 MOL[i].f[n]=  -0.000250359347961
all forces: n= 

s=  0 force(s,n)=  (-0.000250359347961-0j)
s=  1 force(s,n)=  (-0.000979887183247-0j)
actual force: n=  76 MOL[i].f[n]=  0.00352510999288
all forces: n= 

s=  0 force(s,n)=  (0.00352510999288-0j)
s=  1 force(s,n)=  (0.00493948892834-0j)
actual force: n=  77 MOL[i].f[n]=  0.010337592865
all forces: n= 

s=  0 force(s,n)=  (0.010337592865-0j)
s=  1 force(s,n)=  (0.011232853517-0j)
half  4.94298670741 2.36756349739 0.132442802479 -113.464411178
end  4.94298670741 3.69199152218 0.132442802479 0.117186492389
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.94298670741 3.69199152218 0.132442802479
n= 0 D(0,1,n)=  0.809097096502
n= 1 D(0,1,n)=  2.84226548688
n= 2 D(0,1,n)=  0.257923738416
n= 3 D(0,1,n)=  0.729192621064
n= 4 D(0,1,n)=  0.750383011466
n= 5 D(0,1,n)=  -0.803971166825
n= 6 D(0,1,n)=  -0.205641620877
n= 7 D(0,1,n)=  1.19153968785
n= 8 D(0,1,n)=  -0.727553460829
n= 9 D(0,1,n)=  3.2684339238
n= 10 D(0,1,n)=  1.36853196067
n= 11 D(0,1,n)=  4.28560633035
n= 12 D(0,1,n)=  -0.357487837358
n= 13 D(0,1,n)=  -2.71983850965
n= 14 D(0,1,n)=  -3.85819756996
n= 15 D(0,1,n)=  -4.74769814145
n= 16 D(0,1,n)=  -1.81810987028
n= 17 D(0,1,n)=  1.90517224622
n= 18 D(0,1,n)=  -0.276394250161
n= 19 D(0,1,n)=  -0.226918997871
n= 20 D(0,1,n)=  -0.257466920031
n= 21 D(0,1,n)=  -0.486006185582
n= 22 D(0,1,n)=  -1.23758821459
n= 23 D(0,1,n)=  -0.569231166338
n= 24 D(0,1,n)=  -0.587510713207
n= 25 D(0,1,n)=  0.570668241648
n= 26 D(0,1,n)=  0.16242888087
n= 27 D(0,1,n)=  1.2105365236
n= 28 D(0,1,n)=  0.473232927424
n= 29 D(0,1,n)=  0.167504899245
n= 30 D(0,1,n)=  0.247175546715
n= 31 D(0,1,n)=  -0.426487877635
n= 32 D(0,1,n)=  -0.265404615157
n= 33 D(0,1,n)=  -2.09154517151
n= 34 D(0,1,n)=  1.54703771086
n= 35 D(0,1,n)=  0.623793370654
n= 36 D(0,1,n)=  1.03731386096
n= 37 D(0,1,n)=  -2.25244354713
n= 38 D(0,1,n)=  -0.350010047249
n= 39 D(0,1,n)=  2.53515413688
n= 40 D(0,1,n)=  -0.364380932936
n= 41 D(0,1,n)=  -1.25312471037
n= 42 D(0,1,n)=  0.0868875665918
n= 43 D(0,1,n)=  -0.184624980844
n= 44 D(0,1,n)=  -0.00505182176887
n= 45 D(0,1,n)=  0.234865760722
n= 46 D(0,1,n)=  0.0275287708455
n= 47 D(0,1,n)=  2.50345980614
n= 48 D(0,1,n)=  -1.58024241102
n= 49 D(0,1,n)=  0.536599005888
n= 50 D(0,1,n)=  -1.80303325343
n= 51 D(0,1,n)=  1.24344334572
n= 52 D(0,1,n)=  0.717617615907
n= 53 D(0,1,n)=  0.162144544596
n= 54 D(0,1,n)=  -2.90093760707
n= 55 D(0,1,n)=  -1.7369454942
n= 56 D(0,1,n)=  -5.267743787
n= 57 D(0,1,n)=  0.667105563014
n= 58 D(0,1,n)=  -0.0134667569391
n= 59 D(0,1,n)=  2.47381903386
n= 60 D(0,1,n)=  1.9275369117
n= 61 D(0,1,n)=  0.598091870964
n= 62 D(0,1,n)=  1.33457896088
n= 63 D(0,1,n)=  -1.39830823811
n= 64 D(0,1,n)=  -0.672615678703
n= 65 D(0,1,n)=  -0.192200893621
n= 66 D(0,1,n)=  0.854210691522
n= 67 D(0,1,n)=  0.969961626287
n= 68 D(0,1,n)=  0.359096094528
n= 69 D(0,1,n)=  -0.395850818373
n= 70 D(0,1,n)=  0.0676431175021
n= 71 D(0,1,n)=  1.09739468178
n= 72 D(0,1,n)=  0.0428406476137
n= 73 D(0,1,n)=  0.0296905126778
n= 74 D(0,1,n)=  0.0736127789727
n= 75 D(0,1,n)=  0.133828798292
n= 76 D(0,1,n)=  -0.0373706860727
n= 77 D(0,1,n)=  -0.0535459539339
v=  [-7.0057600713772491e-05, -0.00027428142780360864, -0.00018771576408722421, 0.00022911941211895681, 0.00026870598586241281, 7.4920329478447259e-05, 0.0003503588240291889, 0.00059000271229038971, -0.00045774507965323146, 0.00010062083740592623, -0.00063446557516354197, -0.00064329900210591024, -0.00044253865142067529, -0.00042022121556715378, -8.53986088445057e-06, 0.00042126580632584337, 0.0003847790550879434, 7.3417717411361076e-05, 0.0015111659525635153, -0.00010761632438414622, -0.00044258090588019782, 0.00084377361907888963, 0.00055503506522018532, 0.00017527769066006307, 0.00055649339175856778, -0.00055355211430949266, 0.00080346834763118631, -0.00028836753173875447, -0.0009467753099032945, 0.00019881073910754373, 4.6460319918325994e-05, 0.00034065751551852892, -0.00043944120591079004, -0.00099230852070121014, 0.00059377235632699678, 0.00053127537115141787, 0.0016380756995221187, -0.0036033586371441084, -0.0017520517239090019, 0.00051645935129037237, -0.00024753760667593376, -0.00043018817560498213, 0.00064043375285357596, 0.00045950245449862085, 0.00096054884458417406, -0.0002460026515412876, -0.00055495853644716277, 0.00048607791580286005, -0.00073593911137649409, 0.0003608417324293821, -0.00015317624055871272, 1.9200489829160332e-05, 1.1492434334549264e-06, 0.00078346068668529612, 4.7275330566871074e-05, 0.00016489397351785893, 0.0002734667618927868, 0.0018276538644845036, 0.0015264619274412614, -0.0016790383079979174, 0.00058747886202690158, 3.2834058710675825e-05, -0.00020905625949782758, 0.00085052818949783314, 0.00013046051917353109, 0.00073413483228001921, -0.00028438283496139491, -0.00017092332635275148, 0.00016841183833835654, -0.0015212876405644017, -0.00058923513501738575, -0.0010419038590577213, -0.0002315922535213185, 0.0005771283594591945, -0.00083215034080710197, 0.0010204042975622489, 0.00039853441960648403, -0.00047567577207620549]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999729
Pold_max = 1.9998618
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9998618
den_err = 1.9989127
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999890
Pold_max = 1.9999729
den_err = 1.9999127
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999978
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999912
Pold_max = 1.9999890
den_err = 1.9999978
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999912
Pold_max = 1.9999912
den_err = 1.9999960
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999802
Pold_max = 1.9999997
den_err = 0.39999921
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998869
Pold_max = 1.6007374
den_err = 0.31999426
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9327934
Pold_max = 1.4903990
den_err = 0.25597540
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6249690
Pold_max = 1.4236363
den_err = 0.19034970
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5937389
Pold_max = 1.3703243
den_err = 0.12413954
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5716566
Pold_max = 1.3200153
den_err = 0.10090349
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5561960
Pold_max = 1.3323250
den_err = 0.081544344
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5453245
Pold_max = 1.3801913
den_err = 0.065733777
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5376042
Pold_max = 1.4153923
den_err = 0.052917243
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5320577
Pold_max = 1.4413787
den_err = 0.042565212
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5280252
Pold_max = 1.4606238
den_err = 0.034220678
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5250594
Pold_max = 1.4749106
den_err = 0.027502685
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5228535
Pold_max = 1.4855335
den_err = 0.022098546
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5211946
Pold_max = 1.4934387
den_err = 0.017753678
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5199334
Pold_max = 1.4993216
den_err = 0.014261769
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5189638
Pold_max = 1.5036962
den_err = 0.011456105
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5182098
Pold_max = 1.5069437
den_err = 0.0092022309
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5176163
Pold_max = 1.5093477
den_err = 0.0073918442
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5171434
Pold_max = 1.5111201
den_err = 0.0059377919
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5167615
Pold_max = 1.5124194
den_err = 0.0049245855
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5164489
Pold_max = 1.5133642
den_err = 0.0041508861
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5161894
Pold_max = 1.5140436
den_err = 0.0035100385
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5159711
Pold_max = 1.5145247
den_err = 0.0029779522
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5157848
Pold_max = 1.5148576
den_err = 0.0025350232
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5156237
Pold_max = 1.5150803
den_err = 0.0021652936
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5154828
Pold_max = 1.5152212
den_err = 0.0018557671
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5153580
Pold_max = 1.5153017
den_err = 0.0015958516
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5152463
Pold_max = 1.5153379
den_err = 0.0013769055
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5151455
Pold_max = 1.5153419
den_err = 0.0011918713
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5150538
Pold_max = 1.5153228
den_err = 0.0010349767
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5149698
Pold_max = 1.5152874
den_err = 0.00090149429
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5148924
Pold_max = 1.5152407
den_err = 0.00078754509
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5148208
Pold_max = 1.5151865
den_err = 0.00068994080
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5147542
Pold_max = 1.5151277
den_err = 0.00060605539
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5146921
Pold_max = 1.5150663
den_err = 0.00053372115
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5146341
Pold_max = 1.5150039
den_err = 0.00047114450
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5145798
Pold_max = 1.5149415
den_err = 0.00041683768
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5145288
Pold_max = 1.5148801
den_err = 0.00036956328
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5144810
Pold_max = 1.5148200
den_err = 0.00032828926
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5144360
Pold_max = 1.5147618
den_err = 0.00029357205
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5143937
Pold_max = 1.5147056
den_err = 0.00026797232
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5143539
Pold_max = 1.5146517
den_err = 0.00024505822
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5143165
Pold_max = 1.5146001
den_err = 0.00022382948
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5142813
Pold_max = 1.5145509
den_err = 0.00020422498
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5142481
Pold_max = 1.5145040
den_err = 0.00018616919
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5142169
Pold_max = 1.5144595
den_err = 0.00016957772
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5141875
Pold_max = 1.5144172
den_err = 0.00015436140
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5141598
Pold_max = 1.5143771
den_err = 0.00014042937
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5141338
Pold_max = 1.5143392
den_err = 0.00012769130
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5141093
Pold_max = 1.5143033
den_err = 0.00011605903
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5140863
Pold_max = 1.5142694
den_err = 0.00010583482
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5140647
Pold_max = 1.5142374
den_err = 9.6640009e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5140443
Pold_max = 1.5142072
den_err = 8.8262974e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5140252
Pold_max = 1.5141787
den_err = 8.0628077e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5140073
Pold_max = 1.5141518
den_err = 7.3667132e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5139904
Pold_max = 1.5141265
den_err = 6.7318599e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5139746
Pold_max = 1.5141027
den_err = 6.1526880e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5139598
Pold_max = 1.5140802
den_err = 5.6241691e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5139458
Pold_max = 1.5140591
den_err = 5.1417519e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5139328
Pold_max = 1.5140392
den_err = 4.7013124e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5139205
Pold_max = 1.5140206
den_err = 4.2991119e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5139090
Pold_max = 1.5140030
den_err = 3.9317575e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5138983
Pold_max = 1.5139865
den_err = 3.5961687e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5138882
Pold_max = 1.5139710
den_err = 3.2895468e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5138787
Pold_max = 1.5139565
den_err = 3.0093470e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5138699
Pold_max = 1.5139428
den_err = 2.7532552e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5138616
Pold_max = 1.5139300
den_err = 2.5191651e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5138538
Pold_max = 1.5139180
den_err = 2.3051593e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5138465
Pold_max = 1.5139067
den_err = 2.1094912e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5138397
Pold_max = 1.5138961
den_err = 1.9305696e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5138334
Pold_max = 1.5138862
den_err = 1.7669439e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5138274
Pold_max = 1.5138769
den_err = 1.6172919e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5138219
Pold_max = 1.5138682
den_err = 1.4804073e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5138167
Pold_max = 1.5138600
den_err = 1.3551900e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5138118
Pold_max = 1.5138524
den_err = 1.2406358e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5138073
Pold_max = 1.5138453
den_err = 1.1358284e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5138030
Pold_max = 1.5138386
den_err = 1.0399312e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5137990
Pold_max = 1.5138323
den_err = 9.5218043e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7250000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1200000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.63119
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.8540000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.92714
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.8870000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.586
actual force: n=  0 MOL[i].f[n]=  -0.213622850591
all forces: n= 

s=  0 force(s,n)=  (-0.213622850591-0j)
s=  1 force(s,n)=  (-0.217769559213-0j)
actual force: n=  1 MOL[i].f[n]=  -0.074907642893
all forces: n= 

s=  0 force(s,n)=  (-0.074907642893-0j)
s=  1 force(s,n)=  (-0.0741012138282-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0329512569214
all forces: n= 

s=  0 force(s,n)=  (-0.0329512569214-0j)
s=  1 force(s,n)=  (-0.0280640860808-0j)
actual force: n=  3 MOL[i].f[n]=  0.12695054248
all forces: n= 

s=  0 force(s,n)=  (0.12695054248-0j)
s=  1 force(s,n)=  (0.130785236986-0j)
actual force: n=  4 MOL[i].f[n]=  0.0230435908564
all forces: n= 

s=  0 force(s,n)=  (0.0230435908564-0j)
s=  1 force(s,n)=  (0.020926610636-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0711987573339
all forces: n= 

s=  0 force(s,n)=  (-0.0711987573339-0j)
s=  1 force(s,n)=  (-0.0687779522238-0j)
actual force: n=  6 MOL[i].f[n]=  -0.146487565261
all forces: n= 

s=  0 force(s,n)=  (-0.146487565261-0j)
s=  1 force(s,n)=  (-0.182468625591-0j)
actual force: n=  7 MOL[i].f[n]=  -0.100828009482
all forces: n= 

s=  0 force(s,n)=  (-0.100828009482-0j)
s=  1 force(s,n)=  (-0.101393320675-0j)
actual force: n=  8 MOL[i].f[n]=  0.0470826713723
all forces: n= 

s=  0 force(s,n)=  (0.0470826713723-0j)
s=  1 force(s,n)=  (0.0530278329983-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0763928280569
all forces: n= 

s=  0 force(s,n)=  (-0.0763928280569-0j)
s=  1 force(s,n)=  (-0.0696878609373-0j)
actual force: n=  10 MOL[i].f[n]=  0.0792240097471
all forces: n= 

s=  0 force(s,n)=  (0.0792240097471-0j)
s=  1 force(s,n)=  (0.0767269857944-0j)
actual force: n=  11 MOL[i].f[n]=  0.106906931948
all forces: n= 

s=  0 force(s,n)=  (0.106906931948-0j)
s=  1 force(s,n)=  (0.101095560951-0j)
actual force: n=  12 MOL[i].f[n]=  0.137303858004
all forces: n= 

s=  0 force(s,n)=  (0.137303858004-0j)
s=  1 force(s,n)=  (0.133742630466-0j)
actual force: n=  13 MOL[i].f[n]=  0.0461766357148
all forces: n= 

s=  0 force(s,n)=  (0.0461766357148-0j)
s=  1 force(s,n)=  (0.0453168351744-0j)
actual force: n=  14 MOL[i].f[n]=  -0.00962630069169
all forces: n= 

s=  0 force(s,n)=  (-0.00962630069169-0j)
s=  1 force(s,n)=  (-0.0073532646365-0j)
actual force: n=  15 MOL[i].f[n]=  0.0424474868252
all forces: n= 

s=  0 force(s,n)=  (0.0424474868252-0j)
s=  1 force(s,n)=  (0.0445709488286-0j)
actual force: n=  16 MOL[i].f[n]=  -0.012608075575
all forces: n= 

s=  0 force(s,n)=  (-0.012608075575-0j)
s=  1 force(s,n)=  (-0.0133250949595-0j)
actual force: n=  17 MOL[i].f[n]=  -0.04156999438
all forces: n= 

s=  0 force(s,n)=  (-0.04156999438-0j)
s=  1 force(s,n)=  (-0.0456224422097-0j)
actual force: n=  18 MOL[i].f[n]=  0.209504228507
all forces: n= 

s=  0 force(s,n)=  (0.209504228507-0j)
s=  1 force(s,n)=  (0.208811376832-0j)
actual force: n=  19 MOL[i].f[n]=  0.0717292230905
all forces: n= 

s=  0 force(s,n)=  (0.0717292230905-0j)
s=  1 force(s,n)=  (0.0723716397329-0j)
actual force: n=  20 MOL[i].f[n]=  0.0324928833062
all forces: n= 

s=  0 force(s,n)=  (0.0324928833062-0j)
s=  1 force(s,n)=  (0.032893312333-0j)
actual force: n=  21 MOL[i].f[n]=  0.034890905279
all forces: n= 

s=  0 force(s,n)=  (0.034890905279-0j)
s=  1 force(s,n)=  (0.0330731275387-0j)
actual force: n=  22 MOL[i].f[n]=  0.0501456446627
all forces: n= 

s=  0 force(s,n)=  (0.0501456446627-0j)
s=  1 force(s,n)=  (0.0495901092841-0j)
actual force: n=  23 MOL[i].f[n]=  0.0979141901539
all forces: n= 

s=  0 force(s,n)=  (0.0979141901539-0j)
s=  1 force(s,n)=  (0.0980016122334-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0847063290779
all forces: n= 

s=  0 force(s,n)=  (-0.0847063290779-0j)
s=  1 force(s,n)=  (-0.0834751998221-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0404669392542
all forces: n= 

s=  0 force(s,n)=  (-0.0404669392542-0j)
s=  1 force(s,n)=  (-0.0394839704682-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0048383361099
all forces: n= 

s=  0 force(s,n)=  (-0.0048383361099-0j)
s=  1 force(s,n)=  (-0.00275320831965-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0233827672855
all forces: n= 

s=  0 force(s,n)=  (-0.0233827672855-0j)
s=  1 force(s,n)=  (-0.0233501054421-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0462929537227
all forces: n= 

s=  0 force(s,n)=  (-0.0462929537227-0j)
s=  1 force(s,n)=  (-0.045919685898-0j)
actual force: n=  29 MOL[i].f[n]=  -0.074959473678
all forces: n= 

s=  0 force(s,n)=  (-0.074959473678-0j)
s=  1 force(s,n)=  (-0.0749691511223-0j)
actual force: n=  30 MOL[i].f[n]=  -0.027804328424
all forces: n= 

s=  0 force(s,n)=  (-0.027804328424-0j)
s=  1 force(s,n)=  (-0.0279059845706-0j)
actual force: n=  31 MOL[i].f[n]=  0.00622188879944
all forces: n= 

s=  0 force(s,n)=  (0.00622188879944-0j)
s=  1 force(s,n)=  (0.00589036963264-0j)
actual force: n=  32 MOL[i].f[n]=  0.0219890571992
all forces: n= 

s=  0 force(s,n)=  (0.0219890571992-0j)
s=  1 force(s,n)=  (0.0221747209559-0j)
actual force: n=  33 MOL[i].f[n]=  0.052187013219
all forces: n= 

s=  0 force(s,n)=  (0.052187013219-0j)
s=  1 force(s,n)=  (0.137250630901-0j)
actual force: n=  34 MOL[i].f[n]=  -0.14210680753
all forces: n= 

s=  0 force(s,n)=  (-0.14210680753-0j)
s=  1 force(s,n)=  (-0.193153064374-0j)
actual force: n=  35 MOL[i].f[n]=  0.0721435673876
all forces: n= 

s=  0 force(s,n)=  (0.0721435673876-0j)
s=  1 force(s,n)=  (0.170109302808-0j)
actual force: n=  36 MOL[i].f[n]=  -0.00969796822364
all forces: n= 

s=  0 force(s,n)=  (-0.00969796822364-0j)
s=  1 force(s,n)=  (-0.0222343044248-0j)
actual force: n=  37 MOL[i].f[n]=  0.0334969744961
all forces: n= 

s=  0 force(s,n)=  (0.0334969744961-0j)
s=  1 force(s,n)=  (0.0330042377591-0j)
actual force: n=  38 MOL[i].f[n]=  0.00558871504945
all forces: n= 

s=  0 force(s,n)=  (0.00558871504945-0j)
s=  1 force(s,n)=  (0.00370685883504-0j)
actual force: n=  39 MOL[i].f[n]=  -0.160016651353
all forces: n= 

s=  0 force(s,n)=  (-0.160016651353-0j)
s=  1 force(s,n)=  (-0.241153495091-0j)
actual force: n=  40 MOL[i].f[n]=  0.243592876469
all forces: n= 

s=  0 force(s,n)=  (0.243592876469-0j)
s=  1 force(s,n)=  (0.300590878822-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0216782351693
all forces: n= 

s=  0 force(s,n)=  (-0.0216782351693-0j)
s=  1 force(s,n)=  (-0.118325735129-0j)
actual force: n=  42 MOL[i].f[n]=  0.090944793774
all forces: n= 

s=  0 force(s,n)=  (0.090944793774-0j)
s=  1 force(s,n)=  (0.0999563155159-0j)
actual force: n=  43 MOL[i].f[n]=  -0.133670957576
all forces: n= 

s=  0 force(s,n)=  (-0.133670957576-0j)
s=  1 force(s,n)=  (-0.136405091794-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0302185306062
all forces: n= 

s=  0 force(s,n)=  (-0.0302185306062-0j)
s=  1 force(s,n)=  (-0.0265112779108-0j)
actual force: n=  45 MOL[i].f[n]=  0.279628624081
all forces: n= 

s=  0 force(s,n)=  (0.279628624081-0j)
s=  1 force(s,n)=  (0.275428244098-0j)
actual force: n=  46 MOL[i].f[n]=  0.00942691825713
all forces: n= 

s=  0 force(s,n)=  (0.00942691825713-0j)
s=  1 force(s,n)=  (0.0122826162915-0j)
actual force: n=  47 MOL[i].f[n]=  -0.19744132173
all forces: n= 

s=  0 force(s,n)=  (-0.19744132173-0j)
s=  1 force(s,n)=  (-0.198529398242-0j)
actual force: n=  48 MOL[i].f[n]=  -0.354115706993
all forces: n= 

s=  0 force(s,n)=  (-0.354115706993-0j)
s=  1 force(s,n)=  (-0.289688757924-0j)
actual force: n=  49 MOL[i].f[n]=  0.00939224071086
all forces: n= 

s=  0 force(s,n)=  (0.00939224071086-0j)
s=  1 force(s,n)=  (-0.006980300617-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0857852102759
all forces: n= 

s=  0 force(s,n)=  (-0.0857852102759-0j)
s=  1 force(s,n)=  (-0.142206521646-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0365175470433
all forces: n= 

s=  0 force(s,n)=  (-0.0365175470433-0j)
s=  1 force(s,n)=  (0.0250352722323-0j)
actual force: n=  52 MOL[i].f[n]=  0.0107407188072
all forces: n= 

s=  0 force(s,n)=  (0.0107407188072-0j)
s=  1 force(s,n)=  (0.015108019335-0j)
actual force: n=  53 MOL[i].f[n]=  0.1276741532
all forces: n= 

s=  0 force(s,n)=  (0.1276741532-0j)
s=  1 force(s,n)=  (0.0855886584825-0j)
actual force: n=  54 MOL[i].f[n]=  0.130908588858
all forces: n= 

s=  0 force(s,n)=  (0.130908588858-0j)
s=  1 force(s,n)=  (0.0771222998831-0j)
actual force: n=  55 MOL[i].f[n]=  0.0474363002553
all forces: n= 

s=  0 force(s,n)=  (0.0474363002553-0j)
s=  1 force(s,n)=  (0.0158929574462-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0259448984764
all forces: n= 

s=  0 force(s,n)=  (-0.0259448984764-0j)
s=  1 force(s,n)=  (0.000286048329503-0j)
actual force: n=  57 MOL[i].f[n]=  0.0512003354059
all forces: n= 

s=  0 force(s,n)=  (0.0512003354059-0j)
s=  1 force(s,n)=  (0.0519894695553-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0597200153329
all forces: n= 

s=  0 force(s,n)=  (-0.0597200153329-0j)
s=  1 force(s,n)=  (-0.0449292912848-0j)
actual force: n=  59 MOL[i].f[n]=  0.0860259566942
all forces: n= 

s=  0 force(s,n)=  (0.0860259566942-0j)
s=  1 force(s,n)=  (0.0771698490674-0j)
actual force: n=  60 MOL[i].f[n]=  0.0874658610637
all forces: n= 

s=  0 force(s,n)=  (0.0874658610637-0j)
s=  1 force(s,n)=  (0.0266393375012-0j)
actual force: n=  61 MOL[i].f[n]=  0.0132607003901
all forces: n= 

s=  0 force(s,n)=  (0.0132607003901-0j)
s=  1 force(s,n)=  (0.0190812864127-0j)
actual force: n=  62 MOL[i].f[n]=  0.00257129079878
all forces: n= 

s=  0 force(s,n)=  (0.00257129079878-0j)
s=  1 force(s,n)=  (0.047256647729-0j)
actual force: n=  63 MOL[i].f[n]=  0.0513197872536
all forces: n= 

s=  0 force(s,n)=  (0.0513197872536-0j)
s=  1 force(s,n)=  (0.0537478739283-0j)
actual force: n=  64 MOL[i].f[n]=  0.0116903277487
all forces: n= 

s=  0 force(s,n)=  (0.0116903277487-0j)
s=  1 force(s,n)=  (0.0065054439686-0j)
actual force: n=  65 MOL[i].f[n]=  0.0109455251104
all forces: n= 

s=  0 force(s,n)=  (0.0109455251104-0j)
s=  1 force(s,n)=  (0.0132893171496-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0566142555019
all forces: n= 

s=  0 force(s,n)=  (-0.0566142555019-0j)
s=  1 force(s,n)=  (-0.0347780784792-0j)
actual force: n=  67 MOL[i].f[n]=  -0.046722181443
all forces: n= 

s=  0 force(s,n)=  (-0.046722181443-0j)
s=  1 force(s,n)=  (-0.0202520530034-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0400410982431
all forces: n= 

s=  0 force(s,n)=  (-0.0400410982431-0j)
s=  1 force(s,n)=  (-0.0178563840341-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0968679590882
all forces: n= 

s=  0 force(s,n)=  (-0.0968679590882-0j)
s=  1 force(s,n)=  (-0.0971651701051-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0158937494764
all forces: n= 

s=  0 force(s,n)=  (-0.0158937494764-0j)
s=  1 force(s,n)=  (-0.0158757123822-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0212086402716
all forces: n= 

s=  0 force(s,n)=  (-0.0212086402716-0j)
s=  1 force(s,n)=  (-0.0221874189348-0j)
actual force: n=  72 MOL[i].f[n]=  0.00610840437539
all forces: n= 

s=  0 force(s,n)=  (0.00610840437539-0j)
s=  1 force(s,n)=  (0.00688046497685-0j)
actual force: n=  73 MOL[i].f[n]=  0.0129238318072
all forces: n= 

s=  0 force(s,n)=  (0.0129238318072-0j)
s=  1 force(s,n)=  (0.0122118321587-0j)
actual force: n=  74 MOL[i].f[n]=  0.0217827432729
all forces: n= 

s=  0 force(s,n)=  (0.0217827432729-0j)
s=  1 force(s,n)=  (0.0233139285031-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0146336722267
all forces: n= 

s=  0 force(s,n)=  (-0.0146336722267-0j)
s=  1 force(s,n)=  (-0.0153560876418-0j)
actual force: n=  76 MOL[i].f[n]=  0.00471545047364
all forces: n= 

s=  0 force(s,n)=  (0.00471545047364-0j)
s=  1 force(s,n)=  (0.00631897683554-0j)
actual force: n=  77 MOL[i].f[n]=  0.0243443683943
all forces: n= 

s=  0 force(s,n)=  (0.0243443683943-0j)
s=  1 force(s,n)=  (0.0252431901131-0j)
half  4.94756909566 5.01641954697 0.12695054248 -113.474532906
end  4.94756909566 6.28592497177 0.12695054248 0.126357902046
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.94756909566 6.28592497177 0.12695054248
n= 0 D(0,1,n)=  -2.09882886655
n= 1 D(0,1,n)=  -1.73403577151
n= 2 D(0,1,n)=  4.30220227942
n= 3 D(0,1,n)=  1.07980669717
n= 4 D(0,1,n)=  0.732074952025
n= 5 D(0,1,n)=  -1.10639106771
n= 6 D(0,1,n)=  0.395848626961
n= 7 D(0,1,n)=  1.23479482355
n= 8 D(0,1,n)=  -1.11760965179
n= 9 D(0,1,n)=  1.49110073763
n= 10 D(0,1,n)=  -1.63500935931
n= 11 D(0,1,n)=  3.93296260716
n= 12 D(0,1,n)=  -5.31634070349
n= 13 D(0,1,n)=  1.35936407008
n= 14 D(0,1,n)=  -2.52498276837
n= 15 D(0,1,n)=  3.97195230345
n= 16 D(0,1,n)=  2.6036788629
n= 17 D(0,1,n)=  -3.67189969046
n= 18 D(0,1,n)=  0.00277471986819
n= 19 D(0,1,n)=  -0.0993638034856
n= 20 D(0,1,n)=  -0.306539814848
n= 21 D(0,1,n)=  -0.692873410798
n= 22 D(0,1,n)=  -1.31093177699
n= 23 D(0,1,n)=  -0.299401855299
n= 24 D(0,1,n)=  0.385304762696
n= 25 D(0,1,n)=  -0.544799366456
n= 26 D(0,1,n)=  -0.00402522711655
n= 27 D(0,1,n)=  1.58411934615
n= 28 D(0,1,n)=  0.802323517756
n= 29 D(0,1,n)=  0.735022846672
n= 30 D(0,1,n)=  -1.35644118127
n= 31 D(0,1,n)=  -0.45641872683
n= 32 D(0,1,n)=  0.691242257204
n= 33 D(0,1,n)=  -1.65993344375
n= 34 D(0,1,n)=  0.838568199299
n= 35 D(0,1,n)=  1.96827908697
n= 36 D(0,1,n)=  1.93754169153
n= 37 D(0,1,n)=  -2.3055124802
n= 38 D(0,1,n)=  -0.114587443017
n= 39 D(0,1,n)=  1.54505776372
n= 40 D(0,1,n)=  0.27403761664
n= 41 D(0,1,n)=  -0.98011356242
n= 42 D(0,1,n)=  0.2072748667
n= 43 D(0,1,n)=  -0.0960857097306
n= 44 D(0,1,n)=  -0.0802700449386
n= 45 D(0,1,n)=  -0.517110508653
n= 46 D(0,1,n)=  1.09066513571
n= 47 D(0,1,n)=  -1.71922409571
n= 48 D(0,1,n)=  2.88230295668
n= 49 D(0,1,n)=  -0.964805837085
n= 50 D(0,1,n)=  2.66995443457
n= 51 D(0,1,n)=  0.347068613535
n= 52 D(0,1,n)=  -0.0890291713351
n= 53 D(0,1,n)=  -0.329201797948
n= 54 D(0,1,n)=  -2.2566667881
n= 55 D(0,1,n)=  -0.809328318439
n= 56 D(0,1,n)=  -1.33054317025
n= 57 D(0,1,n)=  -3.9606188982
n= 58 D(0,1,n)=  -0.158547030549
n= 59 D(0,1,n)=  -0.803518050673
n= 60 D(0,1,n)=  2.86265260925
n= 61 D(0,1,n)=  0.112755514609
n= 62 D(0,1,n)=  2.43277499349
n= 63 D(0,1,n)=  -1.01389326854
n= 64 D(0,1,n)=  -0.252430923656
n= 65 D(0,1,n)=  -0.213963560151
n= 66 D(0,1,n)=  -0.684002859719
n= 67 D(0,1,n)=  0.839968898543
n= 68 D(0,1,n)=  -1.33668865128
n= 69 D(0,1,n)=  0.645983806218
n= 70 D(0,1,n)=  0.58670941698
n= 71 D(0,1,n)=  -0.877734064393
n= 72 D(0,1,n)=  0.0593130929808
n= 73 D(0,1,n)=  0.0253258256831
n= 74 D(0,1,n)=  0.0820343001427
n= 75 D(0,1,n)=  0.158607334533
n= 76 D(0,1,n)=  -0.0439685581946
n= 77 D(0,1,n)=  0.00222171075713
v=  [-0.00026519734723758071, -0.00034270790187397072, -0.00021781600807083883, 0.00034508592324803832, 0.00028975579615312904, 9.8818402883677525e-06, 0.0002165456749456752, 0.00049789855696074411, -0.00041473610129810176, 3.0837679555607068e-05, -0.00056209619549349834, -0.00054564188563047231, -0.00031711461567944234, -0.0003780398807344482, -1.7333273535480174e-05, 0.00046004064617422106, 0.00037326185706793697, 3.5444447492624222e-05, 0.0037916328343436017, 0.00067316084120909198, -8.8893799890300715e-05, 0.0012235633470999002, 0.0011008736038197262, 0.0012410798918529146, -0.00036554039971054502, -0.00099403732758486388, 0.00075080275066372645, -0.00054289044413442116, -0.0014506770620374479, -0.00061712791003690984, -0.00025619156731507964, 0.00040838317170374509, -0.00020008891664393958, -0.00095142986732580303, 0.00048245855296859112, 0.00058778620981787442, 0.0015325126972278453, -0.0032387419345486874, -0.0016912182043529219, 0.00039111657304930961, -5.6728664993340555e-05, -0.00044716897229396611, 0.0016303736301994125, -0.00099551443934111131, 0.0006316182127088369, 9.4319083519497473e-06, -0.00054634725523776124, 0.00030571963779549608, -0.0010594159731042929, 0.00036942133646769077, -0.00023153913171188563, -1.4157481258579442e-05, 1.0960652370817572e-05, 0.00090008820019355613, 0.00016685742947075249, 0.00020822598403184538, 0.00024976667129735885, 0.0023849727790526075, 0.00087640575379572692, -0.00074264028580785279, 0.00066737699048185508, 4.4947415056598379e-05, -0.00020670744225601635, 0.0014091473450430414, 0.00025771048189770867, 0.00085327757081022975, -0.00033609870448417039, -0.00021360300513520138, 0.00013183518120608094, -0.0025757015499167559, -0.00076223961118701284, -0.0012727612603213277, -0.00016510188252567379, 0.0007178050924874107, -0.00059504379177891334, 0.00086111584257721793, 0.00044986239859011619, -0.00021068577031516873]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999730
Pold_max = 1.9998153
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9998153
den_err = 1.9989382
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999887
Pold_max = 1.9999730
den_err = 1.9999061
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999913
Pold_max = 1.9999887
den_err = 1.9999978
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999913
Pold_max = 1.9999913
den_err = 1.9999960
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999804
Pold_max = 1.9999997
den_err = 0.39999919
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998833
Pold_max = 1.6007710
den_err = 0.31999438
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9293234
Pold_max = 1.4822216
den_err = 0.25597474
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6210908
Pold_max = 1.4164523
den_err = 0.18970272
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5895212
Pold_max = 1.3648279
den_err = 0.12413437
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5671490
Pold_max = 1.3159931
den_err = 0.10081715
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5514577
Pold_max = 1.3316089
den_err = 0.081435650
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5404034
Pold_max = 1.3787169
den_err = 0.065623431
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5325359
Pold_max = 1.4132651
den_err = 0.052813514
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5268682
Pold_max = 1.4386927
den_err = 0.042471259
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5227342
Pold_max = 1.4574614
den_err = 0.034137337
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5196822
Pold_max = 1.4713427
den_err = 0.027429689
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5174025
Pold_max = 1.4816210
den_err = 0.022035127
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5156801
Pold_max = 1.4892333
den_err = 0.017698869
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5143642
Pold_max = 1.4948671
den_err = 0.014214558
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5133472
Pold_max = 1.4990297
den_err = 0.011415523
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5125523
Pold_max = 1.5020966
den_err = 0.0091673825
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5119236
Pold_max = 1.5043467
den_err = 0.0073619294
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5114202
Pold_max = 1.5059878
den_err = 0.0059989616
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5110122
Pold_max = 1.5071750
den_err = 0.0050419841
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5106772
Pold_max = 1.5080240
den_err = 0.0042508580
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5103987
Pold_max = 1.5086217
den_err = 0.0035953926
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5101642
Pold_max = 1.5090328
den_err = 0.0030510144
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5099642
Pold_max = 1.5093060
den_err = 0.0025977224
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5097917
Pold_max = 1.5094776
den_err = 0.0022192327
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5096413
Pold_max = 1.5095749
den_err = 0.0019022809
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5095086
Pold_max = 1.5096183
den_err = 0.0016360538
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5093906
Pold_max = 1.5096229
den_err = 0.0014117282
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5092848
Pold_max = 1.5096000
den_err = 0.0012220960
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5091891
Pold_max = 1.5095582
den_err = 0.0010612609
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5091021
Pold_max = 1.5095035
den_err = 0.00092439237
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5090225
Pold_max = 1.5094406
den_err = 0.00080752591
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5089494
Pold_max = 1.5093729
den_err = 0.00070740209
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5088820
Pold_max = 1.5093028
den_err = 0.00062133545
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5088196
Pold_max = 1.5092322
den_err = 0.00054710860
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5087617
Pold_max = 1.5091621
den_err = 0.00048288629
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5087078
Pold_max = 1.5090936
den_err = 0.00042714568
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5086577
Pold_max = 1.5090272
den_err = 0.00037861979
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5086109
Pold_max = 1.5089634
den_err = 0.00033625154
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5085672
Pold_max = 1.5089022
den_err = 0.00030444253
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5085264
Pold_max = 1.5088440
den_err = 0.00027847369
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5084882
Pold_max = 1.5087886
den_err = 0.00025437905
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5084524
Pold_max = 1.5087362
den_err = 0.00023210201
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5084189
Pold_max = 1.5086866
den_err = 0.00021156638
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5083876
Pold_max = 1.5086397
den_err = 0.00019268341
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5083582
Pold_max = 1.5085956
den_err = 0.00017535696
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5083308
Pold_max = 1.5085540
den_err = 0.00015948754
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5083050
Pold_max = 1.5085148
den_err = 0.00014497513
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5082809
Pold_max = 1.5084780
den_err = 0.00013172129
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5082583
Pold_max = 1.5084434
den_err = 0.00011963068
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5082372
Pold_max = 1.5084109
den_err = 0.00010861202
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5082174
Pold_max = 1.5083804
den_err = 9.8578734e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5081988
Pold_max = 1.5083517
den_err = 8.9449340e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5081815
Pold_max = 1.5083249
den_err = 8.1147604e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5081653
Pold_max = 1.5082997
den_err = 7.3602558e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5081501
Pold_max = 1.5082760
den_err = 6.6748412e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5081359
Pold_max = 1.5082539
den_err = 6.0524383e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5081226
Pold_max = 1.5082331
den_err = 5.4874478e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5081102
Pold_max = 1.5082137
den_err = 4.9747244e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5080986
Pold_max = 1.5081955
den_err = 4.5095498e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5080878
Pold_max = 1.5081784
den_err = 4.0876050e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5080776
Pold_max = 1.5081625
den_err = 3.7049423e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5080682
Pold_max = 1.5081475
den_err = 3.3579583e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5080593
Pold_max = 1.5081335
den_err = 3.0433674e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5080511
Pold_max = 1.5081205
den_err = 2.7581768e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5080433
Pold_max = 1.5081082
den_err = 2.4996624e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5080362
Pold_max = 1.5080968
den_err = 2.2653467e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5080294
Pold_max = 1.5080861
den_err = 2.0590863e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5080232
Pold_max = 1.5080761
den_err = 1.8835387e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5080173
Pold_max = 1.5080668
den_err = 1.7230911e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5080119
Pold_max = 1.5080581
den_err = 1.5764278e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5080068
Pold_max = 1.5080499
den_err = 1.4423502e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5080021
Pold_max = 1.5080423
den_err = 1.3197659e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5079976
Pold_max = 1.5080352
den_err = 1.2076788e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5079935
Pold_max = 1.5080286
den_err = 1.1051808e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5079897
Pold_max = 1.5080224
den_err = 1.0114434e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5079861
Pold_max = 1.5080166
den_err = 9.2571076e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Ground state calculations, time = 5.7560000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1510000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.03836
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.8090000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.33116
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7920000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.508
actual force: n=  0 MOL[i].f[n]=  -0.118531384789
all forces: n= 

s=  0 force(s,n)=  (-0.118531384789-0j)
s=  1 force(s,n)=  (-0.122753742885-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0393365306219
all forces: n= 

s=  0 force(s,n)=  (-0.0393365306219-0j)
s=  1 force(s,n)=  (-0.0368162389528-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0139595601214
all forces: n= 

s=  0 force(s,n)=  (-0.0139595601214-0j)
s=  1 force(s,n)=  (-0.0035282915572-0j)
actual force: n=  3 MOL[i].f[n]=  0.119815251427
all forces: n= 

s=  0 force(s,n)=  (0.119815251427-0j)
s=  1 force(s,n)=  (0.130680935012-0j)
actual force: n=  4 MOL[i].f[n]=  0.0315930703776
all forces: n= 

s=  0 force(s,n)=  (0.0315930703776-0j)
s=  1 force(s,n)=  (0.0301255469778-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0412128646094
all forces: n= 

s=  0 force(s,n)=  (-0.0412128646094-0j)
s=  1 force(s,n)=  (-0.0391214880192-0j)
actual force: n=  6 MOL[i].f[n]=  -0.156063777366
all forces: n= 

s=  0 force(s,n)=  (-0.156063777366-0j)
s=  1 force(s,n)=  (-0.197257603858-0j)
actual force: n=  7 MOL[i].f[n]=  -0.106373033171
all forces: n= 

s=  0 force(s,n)=  (-0.106373033171-0j)
s=  1 force(s,n)=  (-0.103042845395-0j)
actual force: n=  8 MOL[i].f[n]=  0.06011195933
all forces: n= 

s=  0 force(s,n)=  (0.06011195933-0j)
s=  1 force(s,n)=  (0.0656782325861-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0894648093803
all forces: n= 

s=  0 force(s,n)=  (-0.0894648093803-0j)
s=  1 force(s,n)=  (-0.082231980163-0j)
actual force: n=  10 MOL[i].f[n]=  0.0858979406042
all forces: n= 

s=  0 force(s,n)=  (0.0858979406042-0j)
s=  1 force(s,n)=  (0.0802439487132-0j)
actual force: n=  11 MOL[i].f[n]=  0.127687909266
all forces: n= 

s=  0 force(s,n)=  (0.127687909266-0j)
s=  1 force(s,n)=  (0.118952037984-0j)
actual force: n=  12 MOL[i].f[n]=  0.155098786184
all forces: n= 

s=  0 force(s,n)=  (0.155098786184-0j)
s=  1 force(s,n)=  (0.148331938578-0j)
actual force: n=  13 MOL[i].f[n]=  0.0446778426637
all forces: n= 

s=  0 force(s,n)=  (0.0446778426637-0j)
s=  1 force(s,n)=  (0.0423317540992-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0343435771776
all forces: n= 

s=  0 force(s,n)=  (-0.0343435771776-0j)
s=  1 force(s,n)=  (-0.0311589828352-0j)
actual force: n=  15 MOL[i].f[n]=  0.0204477095558
all forces: n= 

s=  0 force(s,n)=  (0.0204477095558-0j)
s=  1 force(s,n)=  (0.024038589762-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0256809718061
all forces: n= 

s=  0 force(s,n)=  (-0.0256809718061-0j)
s=  1 force(s,n)=  (-0.0264443202959-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0535102877064
all forces: n= 

s=  0 force(s,n)=  (-0.0535102877064-0j)
s=  1 force(s,n)=  (-0.0614994306093-0j)
actual force: n=  18 MOL[i].f[n]=  0.121674346495
all forces: n= 

s=  0 force(s,n)=  (0.121674346495-0j)
s=  1 force(s,n)=  (0.1210330134-0j)
actual force: n=  19 MOL[i].f[n]=  0.0417519650923
all forces: n= 

s=  0 force(s,n)=  (0.0417519650923-0j)
s=  1 force(s,n)=  (0.0423791996606-0j)
actual force: n=  20 MOL[i].f[n]=  0.0191467146096
all forces: n= 

s=  0 force(s,n)=  (0.0191467146096-0j)
s=  1 force(s,n)=  (0.0195395434236-0j)
actual force: n=  21 MOL[i].f[n]=  0.0268376498182
all forces: n= 

s=  0 force(s,n)=  (0.0268376498182-0j)
s=  1 force(s,n)=  (0.0251382812421-0j)
actual force: n=  22 MOL[i].f[n]=  0.0383469500403
all forces: n= 

s=  0 force(s,n)=  (0.0383469500403-0j)
s=  1 force(s,n)=  (0.0379196733089-0j)
actual force: n=  23 MOL[i].f[n]=  0.0699097700886
all forces: n= 

s=  0 force(s,n)=  (0.0699097700886-0j)
s=  1 force(s,n)=  (0.0700973099702-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0766628735144
all forces: n= 

s=  0 force(s,n)=  (-0.0766628735144-0j)
s=  1 force(s,n)=  (-0.0756588025931-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0375161112171
all forces: n= 

s=  0 force(s,n)=  (-0.0375161112171-0j)
s=  1 force(s,n)=  (-0.0365571257653-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00391232028609
all forces: n= 

s=  0 force(s,n)=  (-0.00391232028609-0j)
s=  1 force(s,n)=  (-0.00201214870565-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0181512825898
all forces: n= 

s=  0 force(s,n)=  (-0.0181512825898-0j)
s=  1 force(s,n)=  (-0.0181671537902-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0387235759677
all forces: n= 

s=  0 force(s,n)=  (-0.0387235759677-0j)
s=  1 force(s,n)=  (-0.0382789238925-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0582160738988
all forces: n= 

s=  0 force(s,n)=  (-0.0582160738988-0j)
s=  1 force(s,n)=  (-0.0583051896462-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0247090052076
all forces: n= 

s=  0 force(s,n)=  (-0.0247090052076-0j)
s=  1 force(s,n)=  (-0.0245869332666-0j)
actual force: n=  31 MOL[i].f[n]=  0.00577198541124
all forces: n= 

s=  0 force(s,n)=  (0.00577198541124-0j)
s=  1 force(s,n)=  (0.00524488244964-0j)
actual force: n=  32 MOL[i].f[n]=  0.0198543789652
all forces: n= 

s=  0 force(s,n)=  (0.0198543789652-0j)
s=  1 force(s,n)=  (0.0199483266061-0j)
actual force: n=  33 MOL[i].f[n]=  0.133540878534
all forces: n= 

s=  0 force(s,n)=  (0.133540878534-0j)
s=  1 force(s,n)=  (0.219938380662-0j)
actual force: n=  34 MOL[i].f[n]=  -0.230273376364
all forces: n= 

s=  0 force(s,n)=  (-0.230273376364-0j)
s=  1 force(s,n)=  (-0.28359024193-0j)
actual force: n=  35 MOL[i].f[n]=  0.0181262048473
all forces: n= 

s=  0 force(s,n)=  (0.0181262048473-0j)
s=  1 force(s,n)=  (0.115853531436-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0696129857971
all forces: n= 

s=  0 force(s,n)=  (-0.0696129857971-0j)
s=  1 force(s,n)=  (-0.0824736176079-0j)
actual force: n=  37 MOL[i].f[n]=  0.122450619238
all forces: n= 

s=  0 force(s,n)=  (0.122450619238-0j)
s=  1 force(s,n)=  (0.122553406545-0j)
actual force: n=  38 MOL[i].f[n]=  0.0334497008085
all forces: n= 

s=  0 force(s,n)=  (0.0334497008085-0j)
s=  1 force(s,n)=  (0.0313421200834-0j)
actual force: n=  39 MOL[i].f[n]=  -0.153401459374
all forces: n= 

s=  0 force(s,n)=  (-0.153401459374-0j)
s=  1 force(s,n)=  (-0.235463579243-0j)
actual force: n=  40 MOL[i].f[n]=  0.214804371307
all forces: n= 

s=  0 force(s,n)=  (0.214804371307-0j)
s=  1 force(s,n)=  (0.271981985604-0j)
actual force: n=  41 MOL[i].f[n]=  -0.00847975337689
all forces: n= 

s=  0 force(s,n)=  (-0.00847975337689-0j)
s=  1 force(s,n)=  (-0.105775262091-0j)
actual force: n=  42 MOL[i].f[n]=  0.0714971299379
all forces: n= 

s=  0 force(s,n)=  (0.0714971299379-0j)
s=  1 force(s,n)=  (0.081119191396-0j)
actual force: n=  43 MOL[i].f[n]=  -0.104718425333
all forces: n= 

s=  0 force(s,n)=  (-0.104718425333-0j)
s=  1 force(s,n)=  (-0.107469691907-0j)
actual force: n=  44 MOL[i].f[n]=  -0.025907539262
all forces: n= 

s=  0 force(s,n)=  (-0.025907539262-0j)
s=  1 force(s,n)=  (-0.0222897706385-0j)
actual force: n=  45 MOL[i].f[n]=  0.259174407109
all forces: n= 

s=  0 force(s,n)=  (0.259174407109-0j)
s=  1 force(s,n)=  (0.257459929332-0j)
actual force: n=  46 MOL[i].f[n]=  0.0123984406549
all forces: n= 

s=  0 force(s,n)=  (0.0123984406549-0j)
s=  1 force(s,n)=  (0.0150001529348-0j)
actual force: n=  47 MOL[i].f[n]=  -0.200210461512
all forces: n= 

s=  0 force(s,n)=  (-0.200210461512-0j)
s=  1 force(s,n)=  (-0.198567292162-0j)
actual force: n=  48 MOL[i].f[n]=  -0.299699250618
all forces: n= 

s=  0 force(s,n)=  (-0.299699250618-0j)
s=  1 force(s,n)=  (-0.243150940692-0j)
actual force: n=  49 MOL[i].f[n]=  0.0136932148636
all forces: n= 

s=  0 force(s,n)=  (0.0136932148636-0j)
s=  1 force(s,n)=  (-0.00162968400319-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0806584772635
all forces: n= 

s=  0 force(s,n)=  (-0.0806584772635-0j)
s=  1 force(s,n)=  (-0.129681667011-0j)
actual force: n=  51 MOL[i].f[n]=  -0.00422519754055
all forces: n= 

s=  0 force(s,n)=  (-0.00422519754055-0j)
s=  1 force(s,n)=  (0.0508714716487-0j)
actual force: n=  52 MOL[i].f[n]=  0.00697383221416
all forces: n= 

s=  0 force(s,n)=  (0.00697383221416-0j)
s=  1 force(s,n)=  (0.0105483525918-0j)
actual force: n=  53 MOL[i].f[n]=  0.0980114345047
all forces: n= 

s=  0 force(s,n)=  (0.0980114345047-0j)
s=  1 force(s,n)=  (0.0579854185722-0j)
actual force: n=  54 MOL[i].f[n]=  0.0683456620061
all forces: n= 

s=  0 force(s,n)=  (0.0683456620061-0j)
s=  1 force(s,n)=  (0.0218973030511-0j)
actual force: n=  55 MOL[i].f[n]=  0.0406400879343
all forces: n= 

s=  0 force(s,n)=  (0.0406400879343-0j)
s=  1 force(s,n)=  (0.0121761831423-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0418139200459
all forces: n= 

s=  0 force(s,n)=  (-0.0418139200459-0j)
s=  1 force(s,n)=  (-0.0203860598653-0j)
actual force: n=  57 MOL[i].f[n]=  0.0431208497706
all forces: n= 

s=  0 force(s,n)=  (0.0431208497706-0j)
s=  1 force(s,n)=  (0.043979261078-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0594243775024
all forces: n= 

s=  0 force(s,n)=  (-0.0594243775024-0j)
s=  1 force(s,n)=  (-0.0446688331602-0j)
actual force: n=  59 MOL[i].f[n]=  0.0836101112798
all forces: n= 

s=  0 force(s,n)=  (0.0836101112798-0j)
s=  1 force(s,n)=  (0.074349004444-0j)
actual force: n=  60 MOL[i].f[n]=  0.0497204451175
all forces: n= 

s=  0 force(s,n)=  (0.0497204451175-0j)
s=  1 force(s,n)=  (-0.00668606280337-0j)
actual force: n=  61 MOL[i].f[n]=  0.00911659956092
all forces: n= 

s=  0 force(s,n)=  (0.00911659956092-0j)
s=  1 force(s,n)=  (0.0141473081052-0j)
actual force: n=  62 MOL[i].f[n]=  0.0117841401273
all forces: n= 

s=  0 force(s,n)=  (0.0117841401273-0j)
s=  1 force(s,n)=  (0.0529781767495-0j)
actual force: n=  63 MOL[i].f[n]=  0.0291725197512
all forces: n= 

s=  0 force(s,n)=  (0.0291725197512-0j)
s=  1 force(s,n)=  (0.0318890721528-0j)
actual force: n=  64 MOL[i].f[n]=  0.00481701019252
all forces: n= 

s=  0 force(s,n)=  (0.00481701019252-0j)
s=  1 force(s,n)=  (-0.00033330621844-0j)
actual force: n=  65 MOL[i].f[n]=  0.00636786099392
all forces: n= 

s=  0 force(s,n)=  (0.00636786099392-0j)
s=  1 force(s,n)=  (0.00873362253916-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0249383266687
all forces: n= 

s=  0 force(s,n)=  (-0.0249383266687-0j)
s=  1 force(s,n)=  (-0.00440363098513-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0406788335453
all forces: n= 

s=  0 force(s,n)=  (-0.0406788335453-0j)
s=  1 force(s,n)=  (-0.0164034803447-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0448836477599
all forces: n= 

s=  0 force(s,n)=  (-0.0448836477599-0j)
s=  1 force(s,n)=  (-0.0232716837289-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0440657786373
all forces: n= 

s=  0 force(s,n)=  (-0.0440657786373-0j)
s=  1 force(s,n)=  (-0.0444613474675-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0105805855161
all forces: n= 

s=  0 force(s,n)=  (-0.0105805855161-0j)
s=  1 force(s,n)=  (-0.0114752653365-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00361237203835
all forces: n= 

s=  0 force(s,n)=  (-0.00361237203835-0j)
s=  1 force(s,n)=  (-0.00445624763109-0j)
actual force: n=  72 MOL[i].f[n]=  0.00728596431937
all forces: n= 

s=  0 force(s,n)=  (0.00728596431937-0j)
s=  1 force(s,n)=  (0.00781082892294-0j)
actual force: n=  73 MOL[i].f[n]=  0.0146752960638
all forces: n= 

s=  0 force(s,n)=  (0.0146752960638-0j)
s=  1 force(s,n)=  (0.0146204963369-0j)
actual force: n=  74 MOL[i].f[n]=  0.027025933403
all forces: n= 

s=  0 force(s,n)=  (0.027025933403-0j)
s=  1 force(s,n)=  (0.0281504769215-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0262054685418
all forces: n= 

s=  0 force(s,n)=  (-0.0262054685418-0j)
s=  1 force(s,n)=  (-0.026892800883-0j)
actual force: n=  76 MOL[i].f[n]=  0.00569659482735
all forces: n= 

s=  0 force(s,n)=  (0.00569659482735-0j)
s=  1 force(s,n)=  (0.00743706673207-0j)
actual force: n=  77 MOL[i].f[n]=  0.0356347368338
all forces: n= 

s=  0 force(s,n)=  (0.0356347368338-0j)
s=  1 force(s,n)=  (0.0364457131854-0j)
half  4.95447081412 7.55543039656 0.119815251427 -113.500094349
end  4.95447081412 8.75358291083 0.119815251427 0.150551649407
Hopping probability matrix = 

     0.77219343     0.22780657
    0.043316004     0.95668400
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.95447081412 8.75358291083 0.119815251427
n= 0 D(0,1,n)=  -3.45138920794
n= 1 D(0,1,n)=  -1.70028890958
n= 2 D(0,1,n)=  4.74888137372
n= 3 D(0,1,n)=  1.85026176285
n= 4 D(0,1,n)=  0.82976897827
n= 5 D(0,1,n)=  -1.31905956014
n= 6 D(0,1,n)=  -0.262826313096
n= 7 D(0,1,n)=  1.64455933527
n= 8 D(0,1,n)=  -1.67229233037
n= 9 D(0,1,n)=  2.9196489888
n= 10 D(0,1,n)=  -4.68422503606
n= 11 D(0,1,n)=  8.71170530759
n= 12 D(0,1,n)=  1.85626566798
n= 13 D(0,1,n)=  9.28353007965
n= 14 D(0,1,n)=  -0.914164449689
n= 15 D(0,1,n)=  -4.9800286247
n= 16 D(0,1,n)=  -2.71122779769
n= 17 D(0,1,n)=  -7.09945999652
n= 18 D(0,1,n)=  0.0599163866346
n= 19 D(0,1,n)=  0.18336741374
n= 20 D(0,1,n)=  0.363940012138
n= 21 D(0,1,n)=  -0.77778860378
n= 22 D(0,1,n)=  -1.95831606609
n= 23 D(0,1,n)=  -0.931458521312
n= 24 D(0,1,n)=  0.372374086853
n= 25 D(0,1,n)=  -0.517635294296
n= 26 D(0,1,n)=  0.101673244577
n= 27 D(0,1,n)=  1.07365012343
n= 28 D(0,1,n)=  0.0200763757714
n= 29 D(0,1,n)=  -1.00147298333
n= 30 D(0,1,n)=  0.147567282012
n= 31 D(0,1,n)=  0.906769489904
n= 32 D(0,1,n)=  0.145071216335
n= 33 D(0,1,n)=  -1.31872967699
n= 34 D(0,1,n)=  -0.248670488202
n= 35 D(0,1,n)=  3.060450722
n= 36 D(0,1,n)=  2.79253358639
n= 37 D(0,1,n)=  -2.50768708693
n= 38 D(0,1,n)=  -0.0184626577111
n= 39 D(0,1,n)=  0.426027220356
n= 40 D(0,1,n)=  2.82711633769
n= 41 D(0,1,n)=  -1.45619597139
n= 42 D(0,1,n)=  0.0183134692405
n= 43 D(0,1,n)=  -0.615512868096
n= 44 D(0,1,n)=  0.0850656851251
n= 45 D(0,1,n)=  -0.428001693435
n= 46 D(0,1,n)=  -1.27225309621
n= 47 D(0,1,n)=  0.446056731541
n= 48 D(0,1,n)=  4.21337758921
n= 49 D(0,1,n)=  1.99595730823
n= 50 D(0,1,n)=  1.06762166589
n= 51 D(0,1,n)=  -0.835021975461
n= 52 D(0,1,n)=  0.0772540845091
n= 53 D(0,1,n)=  -1.76396907597
n= 54 D(0,1,n)=  -1.46881777101
n= 55 D(0,1,n)=  -2.43765340096
n= 56 D(0,1,n)=  -10.9174109698
n= 57 D(0,1,n)=  -2.31032696116
n= 58 D(0,1,n)=  -1.0123032276
n= 59 D(0,1,n)=  1.27775189542
n= 60 D(0,1,n)=  4.19884273579
n= 61 D(0,1,n)=  -0.520941116745
n= 62 D(0,1,n)=  5.40268416418
n= 63 D(0,1,n)=  1.24230695613
n= 64 D(0,1,n)=  -0.0286529654356
n= 65 D(0,1,n)=  -0.565854031352
n= 66 D(0,1,n)=  -5.25221484586
n= 67 D(0,1,n)=  1.48148655131
n= 68 D(0,1,n)=  -0.17771804564
n= 69 D(0,1,n)=  -0.496528058608
n= 70 D(0,1,n)=  0.95052600251
n= 71 D(0,1,n)=  2.13214092732
n= 72 D(0,1,n)=  0.12255225295
n= 73 D(0,1,n)=  0.059459945112
n= 74 D(0,1,n)=  0.131313721529
n= 75 D(0,1,n)=  0.288035623429
n= 76 D(0,1,n)=  -0.0445045480556
n= 77 D(0,1,n)=  0.163161925881
v=  [-0.00037347314413326238, -0.00037864095207639333, -0.00023056775731553235, 0.00045453450390474338, 0.00031861536678579012, -2.7765199488239281e-05, 7.3984868025978151e-05, 0.00040072914520302073, -0.00035982515673277778, -5.0886443949646183e-05, -0.00048363032768011842, -0.00042900180625973344, -0.00017543530684969918, -0.00033722766018550365, -4.8705371261036645e-05, 0.00047871917634396071, 0.00034980285764508155, -1.3436016140087127e-05, 0.0051160658518581877, 0.0011276336426441495, 0.00011951940910893205, 0.0015156928760899702, 0.0015182825993674853, 0.0020020521955423629, -0.0012000206646545868, -0.001402402589581824, 0.00070821689496570084, -0.00074046831214625122, -0.0018721856548117809, -0.0012508135853064113, -0.00052515066403156622, 0.00047121160083018115, 1.6027263974306573e-05, -0.00084682584904006834, 0.00030208292015578405, 0.00060198466263709197, 0.00077477090946914532, -0.0019058591387480642, -0.0013271160788601343, 0.00027095554642184015, 0.00011152992841043709, -0.00045381125506934508, 0.00240862444703173, -0.0021353811741855982, 0.00034961299641105941, 0.00024618199369447392, -0.00053502155407802337, 0.00012283181187876298, -0.0013331846061741667, 0.0003819297852135799, -0.00030521886571331994, -1.8017105707898761e-05, 1.7331093766964618e-05, 0.00098961947661240423, 0.0002292896792181356, 0.00024534980499135093, 0.00021157058068098209, 0.0028543459774678136, 0.00022956761677999973, 0.00016746110505173623, 0.00071279551677913262, 5.3275227004390397e-05, -0.00019594289103373616, 0.0017266920820860232, 0.00031014394489516794, 0.00092259214363713091, -0.00035887931400878966, -0.00025076221935289075, 9.0834962256294561e-05, -0.0030553603592790289, -0.00087740995897013431, -0.0013120821602230662, -8.5793696478379008e-05, 0.00087754662559329938, -0.00030086478396623955, 0.00057586764707772114, 0.00051187019640522074, 0.00017720061159391529]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999723
Pold_max = 1.9997775
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9997775
den_err = 1.9992073
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999883
Pold_max = 1.9999723
den_err = 1.9999007
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999916
Pold_max = 1.9999883
den_err = 1.9999978
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999916
Pold_max = 1.9999916
den_err = 1.9999959
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999808
Pold_max = 1.9999997
den_err = 0.39999917
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998777
Pold_max = 1.6008058
den_err = 0.31999461
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9268182
Pold_max = 1.4818062
den_err = 0.25597456
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6181616
Pold_max = 1.4102383
den_err = 0.18925664
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5860896
Pold_max = 1.3602010
den_err = 0.12398209
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5633721
Pold_max = 1.3126966
den_err = 0.10066137
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5474538
Pold_max = 1.3311765
den_err = 0.081294991
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5362495
Pold_max = 1.3776156
den_err = 0.065501140
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5282791
Pold_max = 1.4115832
den_err = 0.052708921
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5225371
Pold_max = 1.4365165
den_err = 0.042382557
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5183465
Pold_max = 1.4548690
den_err = 0.034062466
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5152493
Pold_max = 1.4684026
den_err = 0.027366659
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5129320
Pold_max = 1.4783914
den_err = 0.021982135
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5111775
Pold_max = 1.4857630
den_err = 0.017654333
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5098334
Pold_max = 1.4911968
den_err = 0.014177116
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5087918
Pold_max = 1.4951929
den_err = 0.011384016
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5079749
Pold_max = 1.4981210
den_err = 0.0091408328
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5073267
Pold_max = 1.5002552
den_err = 0.0073395171
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5068059
Pold_max = 1.5017991
den_err = 0.0060935998
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5063825
Pold_max = 1.5029046
den_err = 0.0051219511
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5060338
Pold_max = 1.5036849
den_err = 0.0043185855
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5057431
Pold_max = 1.5042244
den_err = 0.0036528884
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5054979
Pold_max = 1.5045863
den_err = 0.0030999385
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5052886
Pold_max = 1.5048176
den_err = 0.0026394491
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5051079
Pold_max = 1.5049537
den_err = 0.0022549016
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5049503
Pold_max = 1.5050207
den_err = 0.0019328389
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5048115
Pold_max = 1.5050381
den_err = 0.0016622891
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5046883
Pold_max = 1.5050206
den_err = 0.0014342981
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5045779
Pold_max = 1.5049788
den_err = 0.0012415503
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5044784
Pold_max = 1.5049207
den_err = 0.0010780602
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5043882
Pold_max = 1.5048521
den_err = 0.00093892349
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5043059
Pold_max = 1.5047774
den_err = 0.00082011479
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5042306
Pold_max = 1.5046995
den_err = 0.00071832388
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5041614
Pold_max = 1.5046208
den_err = 0.00063082309
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5040975
Pold_max = 1.5045428
den_err = 0.00055535983
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5040385
Pold_max = 1.5044665
den_err = 0.00049006938
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5039839
Pold_max = 1.5043927
den_err = 0.00043340424
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5039331
Pold_max = 1.5043219
den_err = 0.00038407668
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5038860
Pold_max = 1.5042543
den_err = 0.00034101213
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5038421
Pold_max = 1.5041900
den_err = 0.00031028778
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5038012
Pold_max = 1.5041292
den_err = 0.00028359945
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5037631
Pold_max = 1.5040718
den_err = 0.00025887163
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5037276
Pold_max = 1.5040177
den_err = 0.00023603735
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5036944
Pold_max = 1.5039668
den_err = 0.00021501135
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5036634
Pold_max = 1.5039189
den_err = 0.00019569688
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5036345
Pold_max = 1.5038740
den_err = 0.00017799083
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5036075
Pold_max = 1.5038319
den_err = 0.00016178753
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5035823
Pold_max = 1.5037924
den_err = 0.00014698155
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5035587
Pold_max = 1.5037554
den_err = 0.00013346968
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5035367
Pold_max = 1.5037208
den_err = 0.00012115238
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5035162
Pold_max = 1.5036884
den_err = 0.00010993464
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5034970
Pold_max = 1.5036581
den_err = 9.9726638e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5034791
Pold_max = 1.5036297
den_err = 9.0443996e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5034623
Pold_max = 1.5036031
den_err = 8.2007935e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5034467
Pold_max = 1.5035783
den_err = 7.4345242e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5034321
Pold_max = 1.5035551
den_err = 6.7388138e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5034185
Pold_max = 1.5035334
den_err = 6.1074090e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5034058
Pold_max = 1.5035132
den_err = 5.5345557e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5033939
Pold_max = 1.5034942
den_err = 5.0149718e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5033829
Pold_max = 1.5034765
den_err = 4.5438185e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5033726
Pold_max = 1.5034600
den_err = 4.1166700e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5033630
Pold_max = 1.5034446
den_err = 3.7294847e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5033540
Pold_max = 1.5034302
den_err = 3.3785760e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5033456
Pold_max = 1.5034167
den_err = 3.0605852e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5033378
Pold_max = 1.5034042
den_err = 2.7724547e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5033306
Pold_max = 1.5033925
den_err = 2.5114034e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5033238
Pold_max = 1.5033815
den_err = 2.2749036e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5033175
Pold_max = 1.5033714
den_err = 2.0606588e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5033116
Pold_max = 1.5033618
den_err = 1.8665841e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5033062
Pold_max = 1.5033530
den_err = 1.6907871e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5033011
Pold_max = 1.5033447
den_err = 1.5315512e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5032963
Pold_max = 1.5033370
den_err = 1.3873193e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5032919
Pold_max = 1.5033298
den_err = 1.2566796e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5032878
Pold_max = 1.5033231
den_err = 1.1383524e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5032840
Pold_max = 1.5033169
den_err = 1.0311778e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5032804
Pold_max = 1.5033111
den_err = 9.3579888e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.6160000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1200000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.19904
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7930000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -510.47508
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7770000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.306
actual force: n=  0 MOL[i].f[n]=  -0.0136623293432
all forces: n= 

s=  0 force(s,n)=  (-0.0136623293432-0j)
s=  1 force(s,n)=  (-0.0192297693039-0j)
actual force: n=  1 MOL[i].f[n]=  -0.000711996793491
all forces: n= 

s=  0 force(s,n)=  (-0.000711996793491-0j)
s=  1 force(s,n)=  (0.00844894802245-0j)
actual force: n=  2 MOL[i].f[n]=  0.00670165624623
all forces: n= 

s=  0 force(s,n)=  (0.00670165624623-0j)
s=  1 force(s,n)=  (0.0392842117853-0j)
actual force: n=  3 MOL[i].f[n]=  0.109454631162
all forces: n= 

s=  0 force(s,n)=  (0.109454631162-0j)
s=  1 force(s,n)=  (0.149221932168-0j)
actual force: n=  4 MOL[i].f[n]=  0.0434217764681
all forces: n= 

s=  0 force(s,n)=  (0.0434217764681-0j)
s=  1 force(s,n)=  (0.0443800541175-0j)
actual force: n=  5 MOL[i].f[n]=  -0.000620844329076
all forces: n= 

s=  0 force(s,n)=  (-0.000620844329076-0j)
s=  1 force(s,n)=  (0.000579082869424-0j)
actual force: n=  6 MOL[i].f[n]=  -0.156328802595
all forces: n= 

s=  0 force(s,n)=  (-0.156328802595-0j)
s=  1 force(s,n)=  (-0.226149019736-0j)
actual force: n=  7 MOL[i].f[n]=  -0.108911026061
all forces: n= 

s=  0 force(s,n)=  (-0.108911026061-0j)
s=  1 force(s,n)=  (-0.0907560599527-0j)
actual force: n=  8 MOL[i].f[n]=  0.0722442701218
all forces: n= 

s=  0 force(s,n)=  (0.0722442701218-0j)
s=  1 force(s,n)=  (0.0789138851425-0j)
actual force: n=  9 MOL[i].f[n]=  -0.112297892872
all forces: n= 

s=  0 force(s,n)=  (-0.112297892872-0j)
s=  1 force(s,n)=  (-0.101215614308-0j)
actual force: n=  10 MOL[i].f[n]=  0.0852547670688
all forces: n= 

s=  0 force(s,n)=  (0.0852547670688-0j)
s=  1 force(s,n)=  (0.0675388566295-0j)
actual force: n=  11 MOL[i].f[n]=  0.141211227603
all forces: n= 

s=  0 force(s,n)=  (0.141211227603-0j)
s=  1 force(s,n)=  (0.121276705189-0j)
actual force: n=  12 MOL[i].f[n]=  0.163822709327
all forces: n= 

s=  0 force(s,n)=  (0.163822709327-0j)
s=  1 force(s,n)=  (0.143052282155-0j)
actual force: n=  13 MOL[i].f[n]=  0.0375295139159
all forces: n= 

s=  0 force(s,n)=  (0.0375295139159-0j)
s=  1 force(s,n)=  (0.028827317135-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0646116787954
all forces: n= 

s=  0 force(s,n)=  (-0.0646116787954-0j)
s=  1 force(s,n)=  (-0.0577170669769-0j)
actual force: n=  15 MOL[i].f[n]=  -0.003227025052
all forces: n= 

s=  0 force(s,n)=  (-0.003227025052-0j)
s=  1 force(s,n)=  (0.00743271939198-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0381882373558
all forces: n= 

s=  0 force(s,n)=  (-0.0381882373558-0j)
s=  1 force(s,n)=  (-0.0387343481239-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0632145483891
all forces: n= 

s=  0 force(s,n)=  (-0.0632145483891-0j)
s=  1 force(s,n)=  (-0.0868099123574-0j)
actual force: n=  18 MOL[i].f[n]=  0.0244078085697
all forces: n= 

s=  0 force(s,n)=  (0.0244078085697-0j)
s=  1 force(s,n)=  (0.0239922793098-0j)
actual force: n=  19 MOL[i].f[n]=  0.00916697946586
all forces: n= 

s=  0 force(s,n)=  (0.00916697946586-0j)
s=  1 force(s,n)=  (0.00982233669009-0j)
actual force: n=  20 MOL[i].f[n]=  0.00505800369918
all forces: n= 

s=  0 force(s,n)=  (0.00505800369918-0j)
s=  1 force(s,n)=  (0.00551671996329-0j)
actual force: n=  21 MOL[i].f[n]=  0.0151445090411
all forces: n= 

s=  0 force(s,n)=  (0.0151445090411-0j)
s=  1 force(s,n)=  (0.0136855266904-0j)
actual force: n=  22 MOL[i].f[n]=  0.0214054423541
all forces: n= 

s=  0 force(s,n)=  (0.0214054423541-0j)
s=  1 force(s,n)=  (0.0211590235967-0j)
actual force: n=  23 MOL[i].f[n]=  0.0303648266904
all forces: n= 

s=  0 force(s,n)=  (0.0303648266904-0j)
s=  1 force(s,n)=  (0.0310064884405-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0541340216684
all forces: n= 

s=  0 force(s,n)=  (-0.0541340216684-0j)
s=  1 force(s,n)=  (-0.0538443492501-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0287563326386
all forces: n= 

s=  0 force(s,n)=  (-0.0287563326386-0j)
s=  1 force(s,n)=  (-0.0278311879559-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00271251293703
all forces: n= 

s=  0 force(s,n)=  (-0.00271251293703-0j)
s=  1 force(s,n)=  (-0.00107915326322-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0101894361953
all forces: n= 

s=  0 force(s,n)=  (-0.0101894361953-0j)
s=  1 force(s,n)=  (-0.0104013341582-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0254922569968
all forces: n= 

s=  0 force(s,n)=  (-0.0254922569968-0j)
s=  1 force(s,n)=  (-0.0247012267478-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0300483426926
all forces: n= 

s=  0 force(s,n)=  (-0.0300483426926-0j)
s=  1 force(s,n)=  (-0.0304721739805-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0179186562804
all forces: n= 

s=  0 force(s,n)=  (-0.0179186562804-0j)
s=  1 force(s,n)=  (-0.0169812407744-0j)
actual force: n=  31 MOL[i].f[n]=  0.00485082322482
all forces: n= 

s=  0 force(s,n)=  (0.00485082322482-0j)
s=  1 force(s,n)=  (0.00357373753825-0j)
actual force: n=  32 MOL[i].f[n]=  0.013981942865
all forces: n= 

s=  0 force(s,n)=  (0.013981942865-0j)
s=  1 force(s,n)=  (0.0137684019495-0j)
actual force: n=  33 MOL[i].f[n]=  0.197249586383
all forces: n= 

s=  0 force(s,n)=  (0.197249586383-0j)
s=  1 force(s,n)=  (0.289575199785-0j)
actual force: n=  34 MOL[i].f[n]=  -0.297591568986
all forces: n= 

s=  0 force(s,n)=  (-0.297591568986-0j)
s=  1 force(s,n)=  (-0.352346276253-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0270923315858
all forces: n= 

s=  0 force(s,n)=  (-0.0270923315858-0j)
s=  1 force(s,n)=  (0.0645552738633-0j)
actual force: n=  36 MOL[i].f[n]=  -0.116179041487
all forces: n= 

s=  0 force(s,n)=  (-0.116179041487-0j)
s=  1 force(s,n)=  (-0.128249145113-0j)
actual force: n=  37 MOL[i].f[n]=  0.19199338178
all forces: n= 

s=  0 force(s,n)=  (0.19199338178-0j)
s=  1 force(s,n)=  (0.192198142707-0j)
actual force: n=  38 MOL[i].f[n]=  0.0532225338339
all forces: n= 

s=  0 force(s,n)=  (0.0532225338339-0j)
s=  1 force(s,n)=  (0.0500282784452-0j)
actual force: n=  39 MOL[i].f[n]=  -0.122165377937
all forces: n= 

s=  0 force(s,n)=  (-0.122165377937-0j)
s=  1 force(s,n)=  (-0.205543743352-0j)
actual force: n=  40 MOL[i].f[n]=  0.156899825598
all forces: n= 

s=  0 force(s,n)=  (0.156899825598-0j)
s=  1 force(s,n)=  (0.21171232253-0j)
actual force: n=  41 MOL[i].f[n]=  0.000969991660375
all forces: n= 

s=  0 force(s,n)=  (0.000969991660375-0j)
s=  1 force(s,n)=  (-0.0945728435674-0j)
actual force: n=  42 MOL[i].f[n]=  0.0317281504453
all forces: n= 

s=  0 force(s,n)=  (0.0317281504453-0j)
s=  1 force(s,n)=  (0.0424255887567-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0484501631613
all forces: n= 

s=  0 force(s,n)=  (-0.0484501631613-0j)
s=  1 force(s,n)=  (-0.0512790726542-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0183774027242
all forces: n= 

s=  0 force(s,n)=  (-0.0183774027242-0j)
s=  1 force(s,n)=  (-0.0148874367748-0j)
actual force: n=  45 MOL[i].f[n]=  0.225149773167
all forces: n= 

s=  0 force(s,n)=  (0.225149773167-0j)
s=  1 force(s,n)=  (0.228092416912-0j)
actual force: n=  46 MOL[i].f[n]=  0.0165148913532
all forces: n= 

s=  0 force(s,n)=  (0.0165148913532-0j)
s=  1 force(s,n)=  (0.0127351531777-0j)
actual force: n=  47 MOL[i].f[n]=  -0.19828514466
all forces: n= 

s=  0 force(s,n)=  (-0.19828514466-0j)
s=  1 force(s,n)=  (-0.199475481189-0j)
actual force: n=  48 MOL[i].f[n]=  -0.227333238265
all forces: n= 

s=  0 force(s,n)=  (-0.227333238265-0j)
s=  1 force(s,n)=  (-0.193957383284-0j)
actual force: n=  49 MOL[i].f[n]=  0.0153527241989
all forces: n= 

s=  0 force(s,n)=  (0.0153527241989-0j)
s=  1 force(s,n)=  (0.0111421628088-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0647916466298
all forces: n= 

s=  0 force(s,n)=  (-0.0647916466298-0j)
s=  1 force(s,n)=  (-0.0894766723898-0j)
actual force: n=  51 MOL[i].f[n]=  0.0326264245019
all forces: n= 

s=  0 force(s,n)=  (0.0326264245019-0j)
s=  1 force(s,n)=  (0.0650217469334-0j)
actual force: n=  52 MOL[i].f[n]=  0.00217447294309
all forces: n= 

s=  0 force(s,n)=  (0.00217447294309-0j)
s=  1 force(s,n)=  (0.00563227152799-0j)
actual force: n=  53 MOL[i].f[n]=  0.0626128259771
all forces: n= 

s=  0 force(s,n)=  (0.0626128259771-0j)
s=  1 force(s,n)=  (0.0453884691365-0j)
actual force: n=  54 MOL[i].f[n]=  0.00358130815567
all forces: n= 

s=  0 force(s,n)=  (0.00358130815567-0j)
s=  1 force(s,n)=  (-0.0212105404807-0j)
actual force: n=  55 MOL[i].f[n]=  0.0325945595286
all forces: n= 

s=  0 force(s,n)=  (0.0325945595286-0j)
s=  1 force(s,n)=  (0.0118134995071-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0559842090481
all forces: n= 

s=  0 force(s,n)=  (-0.0559842090481-0j)
s=  1 force(s,n)=  (-0.0546620832244-0j)
actual force: n=  57 MOL[i].f[n]=  0.0306495141809
all forces: n= 

s=  0 force(s,n)=  (0.0306495141809-0j)
s=  1 force(s,n)=  (0.031997904229-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0558704652881
all forces: n= 

s=  0 force(s,n)=  (-0.0558704652881-0j)
s=  1 force(s,n)=  (-0.0479544196027-0j)
actual force: n=  59 MOL[i].f[n]=  0.0701774243143
all forces: n= 

s=  0 force(s,n)=  (0.0701774243143-0j)
s=  1 force(s,n)=  (0.0642865650879-0j)
actual force: n=  60 MOL[i].f[n]=  0.0092284659185
all forces: n= 

s=  0 force(s,n)=  (0.0092284659185-0j)
s=  1 force(s,n)=  (-0.0272650383788-0j)
actual force: n=  61 MOL[i].f[n]=  0.00662386779547
all forces: n= 

s=  0 force(s,n)=  (0.00662386779547-0j)
s=  1 force(s,n)=  (0.00923134813753-0j)
actual force: n=  62 MOL[i].f[n]=  0.0274443207121
all forces: n= 

s=  0 force(s,n)=  (0.0274443207121-0j)
s=  1 force(s,n)=  (0.050135614316-0j)
actual force: n=  63 MOL[i].f[n]=  0.00390450736842
all forces: n= 

s=  0 force(s,n)=  (0.00390450736842-0j)
s=  1 force(s,n)=  (0.0058448734679-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0028418575067
all forces: n= 

s=  0 force(s,n)=  (-0.0028418575067-0j)
s=  1 force(s,n)=  (-0.00636267380231-0j)
actual force: n=  65 MOL[i].f[n]=  0.00155510688232
all forces: n= 

s=  0 force(s,n)=  (0.00155510688232-0j)
s=  1 force(s,n)=  (0.00284629657012-0j)
actual force: n=  66 MOL[i].f[n]=  0.00317951230129
all forces: n= 

s=  0 force(s,n)=  (0.00317951230129-0j)
s=  1 force(s,n)=  (0.0209968304796-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0330439896493
all forces: n= 

s=  0 force(s,n)=  (-0.0330439896493-0j)
s=  1 force(s,n)=  (-0.0158557431475-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0429579992902
all forces: n= 

s=  0 force(s,n)=  (-0.0429579992902-0j)
s=  1 force(s,n)=  (-0.0212753778656-0j)
actual force: n=  69 MOL[i].f[n]=  0.00836684129876
all forces: n= 

s=  0 force(s,n)=  (0.00836684129876-0j)
s=  1 force(s,n)=  (0.00824765451639-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00445352773838
all forces: n= 

s=  0 force(s,n)=  (-0.00445352773838-0j)
s=  1 force(s,n)=  (-0.00550834814575-0j)
actual force: n=  71 MOL[i].f[n]=  0.0142687703998
all forces: n= 

s=  0 force(s,n)=  (0.0142687703998-0j)
s=  1 force(s,n)=  (0.0134743416439-0j)
actual force: n=  72 MOL[i].f[n]=  0.00700228253052
all forces: n= 

s=  0 force(s,n)=  (0.00700228253052-0j)
s=  1 force(s,n)=  (0.00698338842745-0j)
actual force: n=  73 MOL[i].f[n]=  0.0145169852459
all forces: n= 

s=  0 force(s,n)=  (0.0145169852459-0j)
s=  1 force(s,n)=  (0.0155543043949-0j)
actual force: n=  74 MOL[i].f[n]=  0.0276029766316
all forces: n= 

s=  0 force(s,n)=  (0.0276029766316-0j)
s=  1 force(s,n)=  (0.0278407156706-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0320602026554
all forces: n= 

s=  0 force(s,n)=  (-0.0320602026554-0j)
s=  1 force(s,n)=  (-0.0325231650829-0j)
actual force: n=  76 MOL[i].f[n]=  0.00601141123474
all forces: n= 

s=  0 force(s,n)=  (0.00601141123474-0j)
s=  1 force(s,n)=  (0.0075598778657-0j)
actual force: n=  77 MOL[i].f[n]=  0.0412807834435
all forces: n= 

s=  0 force(s,n)=  (0.0412807834435-0j)
s=  1 force(s,n)=  (0.0415271515155-0j)
half  4.9635615042 9.9517354251 0.109454631162 -113.520380203
end  4.9635615042 11.0462817367 0.109454631162 0.170923841021
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.9635615042 11.0462817367 0.109454631162
n= 0 D(0,1,n)=  -10.6536396285
n= 1 D(0,1,n)=  0.863679915378
n= 2 D(0,1,n)=  -1.47159263523
n= 3 D(0,1,n)=  2.94947103521
n= 4 D(0,1,n)=  -2.74535969354
n= 5 D(0,1,n)=  -4.69492526819
n= 6 D(0,1,n)=  1.31439102591
n= 7 D(0,1,n)=  -0.999925423267
n= 8 D(0,1,n)=  -3.65039675277
n= 9 D(0,1,n)=  6.56572893304
n= 10 D(0,1,n)=  -10.5965887381
n= 11 D(0,1,n)=  7.00967594278
n= 12 D(0,1,n)=  -8.98352895661
n= 13 D(0,1,n)=  14.9134041927
n= 14 D(0,1,n)=  -4.19767075966
n= 15 D(0,1,n)=  14.0289126143
n= 16 D(0,1,n)=  -5.85338456228
n= 17 D(0,1,n)=  0.723379479714
n= 18 D(0,1,n)=  -0.321341108116
n= 19 D(0,1,n)=  -0.0282951338909
n= 20 D(0,1,n)=  -0.326119225195
n= 21 D(0,1,n)=  2.94920962069
n= 22 D(0,1,n)=  2.28959264684
n= 23 D(0,1,n)=  3.85060281631
n= 24 D(0,1,n)=  -0.233638456335
n= 25 D(0,1,n)=  0.535563979389
n= 26 D(0,1,n)=  -0.173834753361
n= 27 D(0,1,n)=  -2.41105120009
n= 28 D(0,1,n)=  -0.667078905789
n= 29 D(0,1,n)=  1.45214181453
n= 30 D(0,1,n)=  -1.01462657153
n= 31 D(0,1,n)=  -0.568376128684
n= 32 D(0,1,n)=  1.23770799647
n= 33 D(0,1,n)=  -10.797684621
n= 34 D(0,1,n)=  -1.29796321752
n= 35 D(0,1,n)=  10.2054213235
n= 36 D(0,1,n)=  4.77644027743
n= 37 D(0,1,n)=  -3.5328317919
n= 38 D(0,1,n)=  -0.33789823225
n= 39 D(0,1,n)=  2.07765887613
n= 40 D(0,1,n)=  10.1115337732
n= 41 D(0,1,n)=  -14.9445977621
n= 42 D(0,1,n)=  0.341629149859
n= 43 D(0,1,n)=  -0.146700404347
n= 44 D(0,1,n)=  0.277896648716
n= 45 D(0,1,n)=  4.83770825968
n= 46 D(0,1,n)=  -1.7518428071
n= 47 D(0,1,n)=  4.85105342031
n= 48 D(0,1,n)=  -1.96122139086
n= 49 D(0,1,n)=  -1.63762665446
n= 50 D(0,1,n)=  0.599399521069
n= 51 D(0,1,n)=  -1.81691629145
n= 52 D(0,1,n)=  -1.95855399335
n= 53 D(0,1,n)=  0.37077207334
n= 54 D(0,1,n)=  7.06367118647
n= 55 D(0,1,n)=  -2.58068447342
n= 56 D(0,1,n)=  -1.79302635061
n= 57 D(0,1,n)=  -3.27255083368
n= 58 D(0,1,n)=  0.658090341967
n= 59 D(0,1,n)=  -5.58048444676
n= 60 D(0,1,n)=  5.78891644328
n= 61 D(0,1,n)=  -2.27643476735
n= 62 D(0,1,n)=  4.55062748299
n= 63 D(0,1,n)=  -0.329661195233
n= 64 D(0,1,n)=  2.27138006995
n= 65 D(0,1,n)=  -0.6511829362
n= 66 D(0,1,n)=  -7.10546194864
n= 67 D(0,1,n)=  4.08601677041
n= 68 D(0,1,n)=  2.18730178701
n= 69 D(0,1,n)=  -3.58157789778
n= 70 D(0,1,n)=  1.21381415117
n= 71 D(0,1,n)=  0.673660547438
n= 72 D(0,1,n)=  -0.0989891635179
n= 73 D(0,1,n)=  -0.150729027987
n= 74 D(0,1,n)=  -0.0679885402582
n= 75 D(0,1,n)=  -0.11184815864
n= 76 D(0,1,n)=  -0.150700118061
n= 77 D(0,1,n)=  -0.0999231916035
v=  [-0.0003859533796397487, -0.00037929134539069963, -0.00022444594264280852, 0.00055451888723132101, 0.00035828019866186153, -2.833232704351377e-05, -6.8818033575534962e-05, 0.00030124133310645024, -0.00029383161474817921, -0.00015346808392623372, -0.00040575198465785892, -0.00030000847486036635, -2.5786887289278174e-05, -0.00030294527975457621, -0.00010772670997881804, 0.00047577136037329397, 0.00031491874792944431, -7.1181107150335501e-05, 0.0053817464039719052, 0.0012274167984630132, 0.00017457610178809389, 0.0016805418223626979, 0.0017512822038436794, 0.002332575269620064, -0.001789272941192783, -0.001715417103374479, 0.00067869101874180491, -0.00085138097464014181, -0.002149670497181387, -0.0015778917108936858, -0.00072019637983643421, 0.00052401312083959044, 0.00016822160331448686, -0.00069231810903292986, 6.897621705770792e-05, 0.00058076294551411283, -0.00048984536274708957, 0.0001840010602052438, -0.00074778540550114595, 0.00017526208111056494, 0.00023443126323790237, -0.00045305145008309059, 0.0027539873870839177, -0.0026627642885662835, 0.00014957379632320192, 0.00045185132889894619, -0.0005199355663027675, -5.8297279701232777e-05, -0.0015408484884258742, 0.00039595415901219784, -0.00036440460106516127, 1.178641104912202e-05, 1.9317426679211523e-05, 0.0010468149075154702, 0.0002325611249636916, 0.0002751242138004665, 0.00016043024465070641, 0.0031879678930264044, -0.0003785859592452399, 0.00093134684204950304, 0.00072122551616896925, 5.932598364880983e-05, -0.00017087311140829718, 0.0017691928936772743, 0.00027921014478556771, 0.00093951958117874412, -0.00035597489988443569, -0.0002809471726312759, 5.1593780568821343e-05, -0.0029642867584124179, -0.00092588689228470132, -0.0011567656848832316, -9.5734047855019327e-06, 0.0010355649353546697, -4.0462382816302769e-07, 0.0002268902975525449, 0.00057730479088222218, 0.00062654457074710424]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999717
Pold_max = 1.9997911
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9997911
den_err = 1.9993009
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999887
Pold_max = 1.9999717
den_err = 1.9998965
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999919
Pold_max = 1.9999887
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999920
Pold_max = 1.9999919
den_err = 1.9999957
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999815
Pold_max = 1.9999997
den_err = 0.39999915
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998807
Pold_max = 1.6008390
den_err = 0.31999491
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9256843
Pold_max = 1.4830408
den_err = 0.25597578
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6159753
Pold_max = 1.4051922
den_err = 0.18908896
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5831590
Pold_max = 1.3563898
den_err = 0.12369641
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5599888
Pold_max = 1.3115973
den_err = 0.10043188
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5438131
Pold_max = 1.3309043
den_err = 0.081111481
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5324685
Pold_max = 1.3767212
den_err = 0.065353897
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5244243
Pold_max = 1.4101396
den_err = 0.052590351
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5186450
Pold_max = 1.4346054
den_err = 0.042286797
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5144369
Pold_max = 1.4525692
den_err = 0.033984941
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5113320
Pold_max = 1.4657843
den_err = 0.027303766
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5090118
Pold_max = 1.4755148
den_err = 0.021931011
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5072564
Pold_max = 1.4826783
den_err = 0.017612691
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5059120
Pold_max = 1.4879450
den_err = 0.014143126
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5048697
Pold_max = 1.4918073
den_err = 0.011356207
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5040516
Pold_max = 1.4946282
den_err = 0.0091180236
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5034016
Pold_max = 1.4966765
den_err = 0.0073309351
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5028786
Pold_max = 1.4981515
den_err = 0.0061439163
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5024524
Pold_max = 1.4992015
den_err = 0.0051643754
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5021007
Pold_max = 1.4999370
den_err = 0.0043544385
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5018068
Pold_max = 1.5004400
den_err = 0.0036832598
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5015582
Pold_max = 1.5007722
den_err = 0.0031257284
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5013454
Pold_max = 1.5009791
den_err = 0.0026614017
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5011613
Pold_max = 1.5010949
den_err = 0.0022736333
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5010004
Pold_max = 1.5011450
den_err = 0.0019488609
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5008584
Pold_max = 1.5011483
den_err = 0.0016760260
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5007320
Pold_max = 1.5011187
den_err = 0.0014461033
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5006187
Pold_max = 1.5010666
den_err = 0.0012517183
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5005165
Pold_max = 1.5009997
den_err = 0.0010868373
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5004237
Pold_max = 1.5009235
den_err = 0.00094651574
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5003390
Pold_max = 1.5008421
den_err = 0.00082669521
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5002614
Pold_max = 1.5007584
den_err = 0.00072403800
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5001901
Pold_max = 1.5006745
den_err = 0.00063579366
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5001243
Pold_max = 1.5005919
den_err = 0.00055969064
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5000636
Pold_max = 1.5005116
den_err = 0.00049384842
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5000072
Pold_max = 1.5004341
den_err = 0.00043670629
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4999550
Pold_max = 1.5003600
den_err = 0.00038696550
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4999064
Pold_max = 1.5002895
den_err = 0.00034354219
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4998613
Pold_max = 1.5002226
den_err = 0.00031131063
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4998192
Pold_max = 1.5001593
den_err = 0.00028444536
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4997800
Pold_max = 1.5000997
den_err = 0.00025956606
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4997435
Pold_max = 1.5000436
den_err = 0.00023660234
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4997094
Pold_max = 1.4999909
den_err = 0.00021546599
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4996776
Pold_max = 1.4999414
den_err = 0.00019605767
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4996479
Pold_max = 1.4998950
den_err = 0.00017827204
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4996202
Pold_max = 1.4998515
den_err = 0.00016200148
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4995944
Pold_max = 1.4998108
den_err = 0.00014713886
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4995702
Pold_max = 1.4997727
den_err = 0.00013357951
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4995477
Pold_max = 1.4997370
den_err = 0.00012122260
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4995266
Pold_max = 1.4997037
den_err = 0.00010997203
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4995070
Pold_max = 1.4996725
den_err = 9.9736997e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4994887
Pold_max = 1.4996433
den_err = 9.0432295e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4994715
Pold_max = 1.4996160
den_err = 8.1978418e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4994556
Pold_max = 1.4995906
den_err = 7.4301523e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4994407
Pold_max = 1.4995668
den_err = 6.7333290e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4994268
Pold_max = 1.4995445
den_err = 6.1010711e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4994138
Pold_max = 1.4995238
den_err = 5.5275842e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4994017
Pold_max = 1.4995044
den_err = 5.0075509e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4993904
Pold_max = 1.4994862
den_err = 4.5361022e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4993799
Pold_max = 1.4994693
den_err = 4.1087862e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4993701
Pold_max = 1.4994536
den_err = 3.7215390e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4993610
Pold_max = 1.4994388
den_err = 3.3706549e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4993524
Pold_max = 1.4994251
den_err = 3.0527587e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4993445
Pold_max = 1.4994123
den_err = 2.7647788e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4993371
Pold_max = 1.4994003
den_err = 2.5039224e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4993302
Pold_max = 1.4993891
den_err = 2.2676515e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4993238
Pold_max = 1.4993787
den_err = 2.0536612e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4993178
Pold_max = 1.4993690
den_err = 1.8598594e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4993123
Pold_max = 1.4993600
den_err = 1.7274686e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4993071
Pold_max = 1.4993516
den_err = 1.6136384e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4993023
Pold_max = 1.4993437
den_err = 1.5073553e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4992978
Pold_max = 1.4993364
den_err = 1.4081101e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4992936
Pold_max = 1.4993296
den_err = 1.3154300e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4992897
Pold_max = 1.4993232
den_err = 1.2288751e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4992861
Pold_max = 1.4993173
den_err = 1.1480364e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4992828
Pold_max = 1.4993118
den_err = 1.0725330e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4992796
Pold_max = 1.4993066
den_err = 1.0020102e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4992767
Pold_max = 1.4993019
den_err = 9.3613717e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.6480000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.1200000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -509.18198
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.8070000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -509.44079
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.8070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.398
actual force: n=  0 MOL[i].f[n]=  0.0715485889914
all forces: n= 

s=  0 force(s,n)=  (0.0715485889914-0j)
s=  1 force(s,n)=  (0.0636623216978-0j)
actual force: n=  1 MOL[i].f[n]=  0.0309973385593
all forces: n= 

s=  0 force(s,n)=  (0.0309973385593-0j)
s=  1 force(s,n)=  (0.04576054154-0j)
actual force: n=  2 MOL[i].f[n]=  0.024424477441
all forces: n= 

s=  0 force(s,n)=  (0.024424477441-0j)
s=  1 force(s,n)=  (0.077046248622-0j)
actual force: n=  3 MOL[i].f[n]=  0.0943225748449
all forces: n= 

s=  0 force(s,n)=  (0.0943225748449-0j)
s=  1 force(s,n)=  (0.166311119416-0j)
actual force: n=  4 MOL[i].f[n]=  0.0541748994005
all forces: n= 

s=  0 force(s,n)=  (0.0541748994005-0j)
s=  1 force(s,n)=  (0.0585617972447-0j)
actual force: n=  5 MOL[i].f[n]=  0.0390938877021
all forces: n= 

s=  0 force(s,n)=  (0.0390938877021-0j)
s=  1 force(s,n)=  (0.0409900944203-0j)
actual force: n=  6 MOL[i].f[n]=  -0.147775252499
all forces: n= 

s=  0 force(s,n)=  (-0.147775252499-0j)
s=  1 force(s,n)=  (-0.250498526224-0j)
actual force: n=  7 MOL[i].f[n]=  -0.108535333899
all forces: n= 

s=  0 force(s,n)=  (-0.108535333899-0j)
s=  1 force(s,n)=  (-0.077034313726-0j)
actual force: n=  8 MOL[i].f[n]=  0.082990732102
all forces: n= 

s=  0 force(s,n)=  (0.082990732102-0j)
s=  1 force(s,n)=  (0.0880105290537-0j)
actual force: n=  9 MOL[i].f[n]=  -0.137447867963
all forces: n= 

s=  0 force(s,n)=  (-0.137447867963-0j)
s=  1 force(s,n)=  (-0.121897314603-0j)
actual force: n=  10 MOL[i].f[n]=  0.0795602763986
all forces: n= 

s=  0 force(s,n)=  (0.0795602763986-0j)
s=  1 force(s,n)=  (0.0507784073331-0j)
actual force: n=  11 MOL[i].f[n]=  0.147027692835
all forces: n= 

s=  0 force(s,n)=  (0.147027692835-0j)
s=  1 force(s,n)=  (0.117411827353-0j)
actual force: n=  12 MOL[i].f[n]=  0.164299933409
all forces: n= 

s=  0 force(s,n)=  (0.164299933409-0j)
s=  1 force(s,n)=  (0.127241817373-0j)
actual force: n=  13 MOL[i].f[n]=  0.0280369595348
all forces: n= 

s=  0 force(s,n)=  (0.0280369595348-0j)
s=  1 force(s,n)=  (0.0116967368338-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0913360067052
all forces: n= 

s=  0 force(s,n)=  (-0.0913360067052-0j)
s=  1 force(s,n)=  (-0.0813686370757-0j)
actual force: n=  15 MOL[i].f[n]=  -0.02759265152
all forces: n= 

s=  0 force(s,n)=  (-0.02759265152-0j)
s=  1 force(s,n)=  (-0.00702310005363-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0494101721457
all forces: n= 

s=  0 force(s,n)=  (-0.0494101721457-0j)
s=  1 force(s,n)=  (-0.047739695185-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0695866192491
all forces: n= 

s=  0 force(s,n)=  (-0.0695866192491-0j)
s=  1 force(s,n)=  (-0.10653848233-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0538144580402
all forces: n= 

s=  0 force(s,n)=  (-0.0538144580402-0j)
s=  1 force(s,n)=  (-0.0538153116318-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0166048491709
all forces: n= 

s=  0 force(s,n)=  (-0.0166048491709-0j)
s=  1 force(s,n)=  (-0.0159543061853-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00575163051517
all forces: n= 

s=  0 force(s,n)=  (-0.00575163051517-0j)
s=  1 force(s,n)=  (-0.0051259250546-0j)
actual force: n=  21 MOL[i].f[n]=  0.00285874548602
all forces: n= 

s=  0 force(s,n)=  (0.00285874548602-0j)
s=  1 force(s,n)=  (0.00172618445552-0j)
actual force: n=  22 MOL[i].f[n]=  0.00385435393401
all forces: n= 

s=  0 force(s,n)=  (0.00385435393401-0j)
s=  1 force(s,n)=  (0.00359186441197-0j)
actual force: n=  23 MOL[i].f[n]=  -0.00975664588181
all forces: n= 

s=  0 force(s,n)=  (-0.00975664588181-0j)
s=  1 force(s,n)=  (-0.00849805112848-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0238533077538
all forces: n= 

s=  0 force(s,n)=  (-0.0238533077538-0j)
s=  1 force(s,n)=  (-0.0241879688475-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0165661068948
all forces: n= 

s=  0 force(s,n)=  (-0.0165661068948-0j)
s=  1 force(s,n)=  (-0.0158961894438-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00187722250839
all forces: n= 

s=  0 force(s,n)=  (-0.00187722250839-0j)
s=  1 force(s,n)=  (-0.000410964913801-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00125250874503
all forces: n= 

s=  0 force(s,n)=  (-0.00125250874503-0j)
s=  1 force(s,n)=  (-0.00171780504429-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00990732815586
all forces: n= 

s=  0 force(s,n)=  (-0.00990732815586-0j)
s=  1 force(s,n)=  (-0.00870215401148-0j)
actual force: n=  29 MOL[i].f[n]=  0.00151488614132
all forces: n= 

s=  0 force(s,n)=  (0.00151488614132-0j)
s=  1 force(s,n)=  (0.000663390308203-0j)
actual force: n=  30 MOL[i].f[n]=  -0.00813030208942
all forces: n= 

s=  0 force(s,n)=  (-0.00813030208942-0j)
s=  1 force(s,n)=  (-0.00647190816239-0j)
actual force: n=  31 MOL[i].f[n]=  0.00354927480029
all forces: n= 

s=  0 force(s,n)=  (0.00354927480029-0j)
s=  1 force(s,n)=  (0.0015719249192-0j)
actual force: n=  32 MOL[i].f[n]=  0.00491078650457
all forces: n= 

s=  0 force(s,n)=  (0.00491078650457-0j)
s=  1 force(s,n)=  (0.00448396456573-0j)
actual force: n=  33 MOL[i].f[n]=  0.214453298166
all forces: n= 

s=  0 force(s,n)=  (0.214453298166-0j)
s=  1 force(s,n)=  (0.312433625809-0j)
actual force: n=  34 MOL[i].f[n]=  -0.301747215466
all forces: n= 

s=  0 force(s,n)=  (-0.301747215466-0j)
s=  1 force(s,n)=  (-0.357701702033-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0528532895421
all forces: n= 

s=  0 force(s,n)=  (-0.0528532895421-0j)
s=  1 force(s,n)=  (0.0344306151314-0j)
actual force: n=  36 MOL[i].f[n]=  -0.120853303389
all forces: n= 

s=  0 force(s,n)=  (-0.120853303389-0j)
s=  1 force(s,n)=  (-0.131874922397-0j)
actual force: n=  37 MOL[i].f[n]=  0.199578187389
all forces: n= 

s=  0 force(s,n)=  (0.199578187389-0j)
s=  1 force(s,n)=  (0.199527225749-0j)
actual force: n=  38 MOL[i].f[n]=  0.0542930668768
all forces: n= 

s=  0 force(s,n)=  (0.0542930668768-0j)
s=  1 force(s,n)=  (0.0498670223705-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0834109426676
all forces: n= 

s=  0 force(s,n)=  (-0.0834109426676-0j)
s=  1 force(s,n)=  (-0.169647414969-0j)
actual force: n=  40 MOL[i].f[n]=  0.0935161696965
all forces: n= 

s=  0 force(s,n)=  (0.0935161696965-0j)
s=  1 force(s,n)=  (0.144423662091-0j)
actual force: n=  41 MOL[i].f[n]=  0.0109262107871
all forces: n= 

s=  0 force(s,n)=  (0.0109262107871-0j)
s=  1 force(s,n)=  (-0.0796083782351-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0114468383477
all forces: n= 

s=  0 force(s,n)=  (-0.0114468383477-0j)
s=  1 force(s,n)=  (-0.000934117423059-0j)
actual force: n=  43 MOL[i].f[n]=  0.0113977262777
all forces: n= 

s=  0 force(s,n)=  (0.0113977262777-0j)
s=  1 force(s,n)=  (0.00956434567417-0j)
actual force: n=  44 MOL[i].f[n]=  -0.011551498411
all forces: n= 

s=  0 force(s,n)=  (-0.011551498411-0j)
s=  1 force(s,n)=  (-0.00809533441789-0j)
actual force: n=  45 MOL[i].f[n]=  0.182245635132
all forces: n= 

s=  0 force(s,n)=  (0.182245635132-0j)
s=  1 force(s,n)=  (0.204683550411-0j)
actual force: n=  46 MOL[i].f[n]=  0.0222538058812
all forces: n= 

s=  0 force(s,n)=  (0.0222538058812-0j)
s=  1 force(s,n)=  (0.0106440832707-0j)
actual force: n=  47 MOL[i].f[n]=  -0.191311302661
all forces: n= 

s=  0 force(s,n)=  (-0.191311302661-0j)
s=  1 force(s,n)=  (-0.197630196001-0j)
actual force: n=  48 MOL[i].f[n]=  -0.14354617897
all forces: n= 

s=  0 force(s,n)=  (-0.14354617897-0j)
s=  1 force(s,n)=  (-0.144401793397-0j)
actual force: n=  49 MOL[i].f[n]=  0.0133737024277
all forces: n= 

s=  0 force(s,n)=  (0.0133737024277-0j)
s=  1 force(s,n)=  (0.0184794047279-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0376778623623
all forces: n= 

s=  0 force(s,n)=  (-0.0376778623623-0j)
s=  1 force(s,n)=  (-0.0423872154124-0j)
actual force: n=  51 MOL[i].f[n]=  0.0684343402049
all forces: n= 

s=  0 force(s,n)=  (0.0684343402049-0j)
s=  1 force(s,n)=  (0.0725106102941-0j)
actual force: n=  52 MOL[i].f[n]=  -0.00464606174334
all forces: n= 

s=  0 force(s,n)=  (-0.00464606174334-0j)
s=  1 force(s,n)=  (0.00173739106066-0j)
actual force: n=  53 MOL[i].f[n]=  0.0224148366655
all forces: n= 

s=  0 force(s,n)=  (0.0224148366655-0j)
s=  1 force(s,n)=  (0.0345768012305-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0525097386491
all forces: n= 

s=  0 force(s,n)=  (-0.0525097386491-0j)
s=  1 force(s,n)=  (-0.0531157912766-0j)
actual force: n=  55 MOL[i].f[n]=  0.0245834016706
all forces: n= 

s=  0 force(s,n)=  (0.0245834016706-0j)
s=  1 force(s,n)=  (0.0149719497415-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0651129535416
all forces: n= 

s=  0 force(s,n)=  (-0.0651129535416-0j)
s=  1 force(s,n)=  (-0.0807657928229-0j)
actual force: n=  57 MOL[i].f[n]=  0.0147071029673
all forces: n= 

s=  0 force(s,n)=  (0.0147071029673-0j)
s=  1 force(s,n)=  (0.0158227894965-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0487917868815
all forces: n= 

s=  0 force(s,n)=  (-0.0487917868815-0j)
s=  1 force(s,n)=  (-0.0487422398337-0j)
actual force: n=  59 MOL[i].f[n]=  0.0445615648059
all forces: n= 

s=  0 force(s,n)=  (0.0445615648059-0j)
s=  1 force(s,n)=  (0.043468047601-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0316570955429
all forces: n= 

s=  0 force(s,n)=  (-0.0316570955429-0j)
s=  1 force(s,n)=  (-0.0348689597492-0j)
actual force: n=  61 MOL[i].f[n]=  0.00612331991308
all forces: n= 

s=  0 force(s,n)=  (0.00612331991308-0j)
s=  1 force(s,n)=  (0.00844563267959-0j)
actual force: n=  62 MOL[i].f[n]=  0.0486797332726
all forces: n= 

s=  0 force(s,n)=  (0.0486797332726-0j)
s=  1 force(s,n)=  (0.0487143647007-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0194246870634
all forces: n= 

s=  0 force(s,n)=  (-0.0194246870634-0j)
s=  1 force(s,n)=  (-0.019398897514-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00973450717619
all forces: n= 

s=  0 force(s,n)=  (-0.00973450717619-0j)
s=  1 force(s,n)=  (-0.0102642102486-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00256393041887
all forces: n= 

s=  0 force(s,n)=  (-0.00256393041887-0j)
s=  1 force(s,n)=  (-0.00303026021231-0j)
actual force: n=  66 MOL[i].f[n]=  0.0247010730298
all forces: n= 

s=  0 force(s,n)=  (0.0247010730298-0j)
s=  1 force(s,n)=  (0.0301158716133-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0239769537595
all forces: n= 

s=  0 force(s,n)=  (-0.0239769537595-0j)
s=  1 force(s,n)=  (-0.0175978915324-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0332695555053
all forces: n= 

s=  0 force(s,n)=  (-0.0332695555053-0j)
s=  1 force(s,n)=  (-0.0171137255576-0j)
actual force: n=  69 MOL[i].f[n]=  0.0503848376755
all forces: n= 

s=  0 force(s,n)=  (0.0503848376755-0j)
s=  1 force(s,n)=  (0.0508355547995-0j)
actual force: n=  70 MOL[i].f[n]=  0.00136414878224
all forces: n= 

s=  0 force(s,n)=  (0.00136414878224-0j)
s=  1 force(s,n)=  (0.00124265669354-0j)
actual force: n=  71 MOL[i].f[n]=  0.0288652476583
all forces: n= 

s=  0 force(s,n)=  (0.0288652476583-0j)
s=  1 force(s,n)=  (0.0279164521798-0j)
actual force: n=  72 MOL[i].f[n]=  0.00537764556532
all forces: n= 

s=  0 force(s,n)=  (0.00537764556532-0j)
s=  1 force(s,n)=  (0.00524464218613-0j)
actual force: n=  73 MOL[i].f[n]=  0.0123146848345
all forces: n= 

s=  0 force(s,n)=  (0.0123146848345-0j)
s=  1 force(s,n)=  (0.0128022038289-0j)
actual force: n=  74 MOL[i].f[n]=  0.0234687667337
all forces: n= 

s=  0 force(s,n)=  (0.0234687667337-0j)
s=  1 force(s,n)=  (0.0236429237565-0j)
actual force: n=  75 MOL[i].f[n]=  -0.030618642231
all forces: n= 

s=  0 force(s,n)=  (-0.030618642231-0j)
s=  1 force(s,n)=  (-0.0307342562603-0j)
actual force: n=  76 MOL[i].f[n]=  0.00524206579224
all forces: n= 

s=  0 force(s,n)=  (0.00524206579224-0j)
s=  1 force(s,n)=  (0.00583287439942-0j)
actual force: n=  77 MOL[i].f[n]=  0.0394766277756
all forces: n= 

s=  0 force(s,n)=  (0.0394766277756-0j)
s=  1 force(s,n)=  (0.0393506818684-0j)
half  4.97465188194 12.1408280483 0.0943225748449 -113.530435106
end  4.97465188194 13.0840537968 0.0943225748449 0.181204900283
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.97465188194 13.0840537968 0.0943225748449
n= 0 D(0,1,n)=  -0.53814441106
n= 1 D(0,1,n)=  -3.65316178569
n= 2 D(0,1,n)=  -6.01323529181
n= 3 D(0,1,n)=  0.861614097975
n= 4 D(0,1,n)=  -1.00665275407
n= 5 D(0,1,n)=  -3.52592440321
n= 6 D(0,1,n)=  -0.166952301647
n= 7 D(0,1,n)=  -0.366586161413
n= 8 D(0,1,n)=  -1.55458660071
n= 9 D(0,1,n)=  3.61782136613
n= 10 D(0,1,n)=  -10.500329237
n= 11 D(0,1,n)=  4.93579612606
n= 12 D(0,1,n)=  -8.75155905978
n= 13 D(0,1,n)=  3.39139722519
n= 14 D(0,1,n)=  -4.70393304141
n= 15 D(0,1,n)=  4.47443333664
n= 16 D(0,1,n)=  7.03307227078
n= 17 D(0,1,n)=  4.40254020781
n= 18 D(0,1,n)=  -0.322787876805
n= 19 D(0,1,n)=  -0.337557543209
n= 20 D(0,1,n)=  -0.699158375438
n= 21 D(0,1,n)=  2.24280088375
n= 22 D(0,1,n)=  1.07245980159
n= 23 D(0,1,n)=  4.63595616518
n= 24 D(0,1,n)=  -0.0914050578442
n= 25 D(0,1,n)=  0.162477819588
n= 26 D(0,1,n)=  -0.169092176818
n= 27 D(0,1,n)=  -0.0404741032667
n= 28 D(0,1,n)=  2.35497165234
n= 29 D(0,1,n)=  3.97350402411
n= 30 D(0,1,n)=  0.286329307651
n= 31 D(0,1,n)=  -0.263243438974
n= 32 D(0,1,n)=  -1.0964118724
n= 33 D(0,1,n)=  -8.08839430272
n= 34 D(0,1,n)=  1.90579478725
n= 35 D(0,1,n)=  5.5345353812
n= 36 D(0,1,n)=  2.06355027229
n= 37 D(0,1,n)=  -4.62367959101
n= 38 D(0,1,n)=  -0.334685966409
n= 39 D(0,1,n)=  2.21723129533
n= 40 D(0,1,n)=  4.28436441714
n= 41 D(0,1,n)=  -6.64987661731
n= 42 D(0,1,n)=  0.307766678551
n= 43 D(0,1,n)=  -0.138170893737
n= 44 D(0,1,n)=  0.0540338143756
n= 45 D(0,1,n)=  2.02242415783
n= 46 D(0,1,n)=  1.43181023596
n= 47 D(0,1,n)=  1.26640717889
n= 48 D(0,1,n)=  14.6849033092
n= 49 D(0,1,n)=  -0.529164843526
n= 50 D(0,1,n)=  3.82963968039
n= 51 D(0,1,n)=  -0.210237840846
n= 52 D(0,1,n)=  0.871992582468
n= 53 D(0,1,n)=  1.08218811818
n= 54 D(0,1,n)=  -6.29420255567
n= 55 D(0,1,n)=  -4.6088508774
n= 56 D(0,1,n)=  -5.26606318511
n= 57 D(0,1,n)=  -6.07641800145
n= 58 D(0,1,n)=  0.62405751217
n= 59 D(0,1,n)=  -3.80562056859
n= 60 D(0,1,n)=  9.06488988429
n= 61 D(0,1,n)=  1.91367577741
n= 62 D(0,1,n)=  -8.8476575897
n= 63 D(0,1,n)=  0.152997783636
n= 64 D(0,1,n)=  0.112461772022
n= 65 D(0,1,n)=  0.433092034186
n= 66 D(0,1,n)=  -6.40354170124
n= 67 D(0,1,n)=  0.307321939477
n= 68 D(0,1,n)=  13.0226457975
n= 69 D(0,1,n)=  -4.87547117308
n= 70 D(0,1,n)=  0.604936421963
n= 71 D(0,1,n)=  -0.321129589121
n= 72 D(0,1,n)=  0.112848915766
n= 73 D(0,1,n)=  0.120062762329
n= 74 D(0,1,n)=  -0.017264558128
n= 75 D(0,1,n)=  -0.250022903683
n= 76 D(0,1,n)=  -0.163459851657
n= 77 D(0,1,n)=  -0.165698691681
v=  [-0.00032059532697234359, -0.00035097596259044242, -0.0002021347230161556, 0.00064068047198576419, 0.0004077677703691777, 7.3790742213379845e-06, -0.00020380745645497215, 0.00020209670748547997, -0.00021802141756474525, -0.00027902366957811462, -0.00033307543284321652, -0.00016570193119068967, 0.00012429746590823663, -0.0002773341376797804, -0.00019116013083065149, 0.00045056608383741993, 0.0002697836491255117, -0.00013474694387673116, 0.0047959725978966037, 0.0010466719567911902, 0.00011196923700294389, 0.0017116594492036891, 0.0017932370921043496, 0.0022263735572763768, -0.0020489177165804247, -0.0018957402329022276, 0.00065825733207770408, -0.00086501461216880544, -0.0022575123956831609, -0.0015614020786816516, -0.00080869523633153606, 0.00056264720328304274, 0.00022167582744617406, -0.00052433451502755489, -0.00016738564899225052, 0.00053936239066962029, -0.0018053412737186949, 0.0023564223516998107, -0.00015680191173145222, 0.00010992538520272206, 0.00030768349305949428, -0.0004444928306886639, 0.0026293878220110811, -0.002538699311505993, 2.3834999789708131e-05, 0.00061832868348133383, -0.00049960720710884798, -0.00023305592094672331, -0.0016719747462260385, 0.00040817074021874574, -0.00039882249451894436, 7.4299666368706662e-05, 1.5073352094401348e-05, 0.0010672903647672063, 0.00018459464075256985, 0.00029758060719383344, 0.00010095100254550613, 0.0033480556463042644, -0.00090968766959707186, 0.0014164023154607868, 0.00069230745996470865, 6.4919500879831283e-05, -0.00012640525235029101, 0.0015577539367996683, 0.00017324941366365733, 0.00091161103513611949, -0.00033341101630847273, -0.00030284958927859402, 2.1202777872744941e-05, -0.0024158445886217255, -0.00091103804583476315, -0.00084256562415785656, 4.8962609981567823e-05, 0.0011696110647556068, 0.00025505439804369778, -0.00010639557486315088, 0.00063436501117697917, 0.0010562501804530489]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999713
Pold_max = 1.9998188
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9998188
den_err = 1.9993515
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999892
Pold_max = 1.9999713
den_err = 1.9998940
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999976
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999923
Pold_max = 1.9999892
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999924
Pold_max = 1.9999923
den_err = 1.9999956
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999821
Pold_max = 1.9999997
den_err = 0.39999912
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998864
Pold_max = 1.6008671
den_err = 0.31999520
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9258945
Pold_max = 1.4846319
den_err = 0.25597702
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6145916
Pold_max = 1.4008209
den_err = 0.18918936
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5808141
Pold_max = 1.3528598
den_err = 0.12381449
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5570948
Pold_max = 1.3145883
den_err = 0.10012835
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5406330
Pold_max = 1.3307809
den_err = 0.080876893
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5291554
Pold_max = 1.3760437
den_err = 0.065170349
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5210623
Pold_max = 1.4089616
den_err = 0.052445616
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5152783
Pold_max = 1.4330003
den_err = 0.042172084
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5110871
Pold_max = 1.4506127
den_err = 0.033893705
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5080084
Pold_max = 1.4635458
den_err = 0.027231015
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5057169
Pold_max = 1.4730541
den_err = 0.021872883
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5039893
Pold_max = 1.4800449
den_err = 0.017566167
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5026701
Pold_max = 1.4851793
den_err = 0.014105832
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5016497
Pold_max = 1.4889413
den_err = 0.011326265
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5008502
Pold_max = 1.4916871
den_err = 0.0090939450
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5002154
Pold_max = 1.4936796
den_err = 0.0073395742
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4997047
Pold_max = 1.4951137
den_err = 0.0061511644
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4992883
Pold_max = 1.4961341
den_err = 0.0051704862
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4989441
Pold_max = 1.4968482
den_err = 0.0043596184
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4986558
Pold_max = 1.4973362
den_err = 0.0036876773
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4984113
Pold_max = 1.4976578
den_err = 0.0031295205
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4982012
Pold_max = 1.4978574
den_err = 0.0026646800
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4980188
Pold_max = 1.4979682
den_err = 0.0022764885
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4978586
Pold_max = 1.4980148
den_err = 0.0019513665
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4977167
Pold_max = 1.4980156
den_err = 0.0016782416
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4975898
Pold_max = 1.4979842
den_err = 0.0014480773
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4974755
Pold_max = 1.4979307
den_err = 0.0012534898
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4973719
Pold_max = 1.4978625
den_err = 0.0010884378
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4972774
Pold_max = 1.4977851
den_err = 0.00094797091
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4971910
Pold_max = 1.4977025
den_err = 0.00082802563
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4971114
Pold_max = 1.4976175
den_err = 0.00072526041
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4970380
Pold_max = 1.4975322
den_err = 0.00063692166
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4969701
Pold_max = 1.4974480
den_err = 0.00056073530
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4969072
Pold_max = 1.4973660
den_err = 0.00049481883
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4968487
Pold_max = 1.4972868
den_err = 0.00043760993
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4967942
Pold_max = 1.4972109
den_err = 0.00038780858
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4967435
Pold_max = 1.4971385
den_err = 0.00034432993
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4966962
Pold_max = 1.4970696
den_err = 0.00030817402
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4966521
Pold_max = 1.4970044
den_err = 0.00028163535
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4966109
Pold_max = 1.4969428
den_err = 0.00025704844
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4965724
Pold_max = 1.4968846
den_err = 0.00023434658
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4965365
Pold_max = 1.4968299
den_err = 0.00021344484
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4965028
Pold_max = 1.4967784
den_err = 0.00019424677
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4964714
Pold_max = 1.4967300
den_err = 0.00017664960
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4964420
Pold_max = 1.4966846
den_err = 0.00016054800
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4964145
Pold_max = 1.4966419
den_err = 0.00014583688
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4963888
Pold_max = 1.4966020
den_err = 0.00013241338
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4963648
Pold_max = 1.4965645
den_err = 0.00012017830
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4963424
Pold_max = 1.4965293
den_err = 0.00010903699
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4963214
Pold_max = 1.4964964
den_err = 9.8899930e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4963018
Pold_max = 1.4964656
den_err = 8.9683089e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4962834
Pold_max = 1.4964368
den_err = 8.1307998e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4962663
Pold_max = 1.4964098
den_err = 7.3701744e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4962503
Pold_max = 1.4963845
den_err = 6.6796840e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4962354
Pold_max = 1.4963609
den_err = 6.0531031e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4962214
Pold_max = 1.4963388
den_err = 5.4847042e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4962084
Pold_max = 1.4963181
den_err = 4.9692305e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4961962
Pold_max = 1.4962988
den_err = 4.5018668e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4961849
Pold_max = 1.4962807
den_err = 4.0782102e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4961743
Pold_max = 1.4962638
den_err = 3.6942402e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4961644
Pold_max = 1.4962480
den_err = 3.3462905e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4961552
Pold_max = 1.4962333
den_err = 3.1027218e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4961466
Pold_max = 1.4962195
den_err = 2.9064902e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4961386
Pold_max = 1.4962066
den_err = 2.7228638e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4961311
Pold_max = 1.4961946
den_err = 2.5509937e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4961241
Pold_max = 1.4961834
den_err = 2.3900963e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4961176
Pold_max = 1.4961730
den_err = 2.2394467e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4961116
Pold_max = 1.4961632
den_err = 2.0983729e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4961059
Pold_max = 1.4961541
den_err = 1.9662511e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4961007
Pold_max = 1.4961456
den_err = 1.8425011e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4960958
Pold_max = 1.4961377
den_err = 1.7265831e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4960912
Pold_max = 1.4961303
den_err = 1.6179938e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4960870
Pold_max = 1.4961234
den_err = 1.5162642e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4960831
Pold_max = 1.4961169
den_err = 1.4209560e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4960794
Pold_max = 1.4961110
den_err = 1.3316604e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4960759
Pold_max = 1.4961054
den_err = 1.2479950e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4960728
Pold_max = 1.4961002
den_err = 1.1696025e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4960698
Pold_max = 1.4960953
den_err = 1.0961486e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4960670
Pold_max = 1.4960908
den_err = 1.0273206e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4960645
Pold_max = 1.4960866
den_err = 9.6282602e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1670000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.07971
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.8080000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -508.33442
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.8080000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.493
actual force: n=  0 MOL[i].f[n]=  0.129236986725
all forces: n= 

s=  0 force(s,n)=  (0.129236986725-0j)
s=  1 force(s,n)=  (0.120942395822-0j)
actual force: n=  1 MOL[i].f[n]=  0.0532348410763
all forces: n= 

s=  0 force(s,n)=  (0.0532348410763-0j)
s=  1 force(s,n)=  (0.0656311295812-0j)
actual force: n=  2 MOL[i].f[n]=  0.0379273449262
all forces: n= 

s=  0 force(s,n)=  (0.0379273449262-0j)
s=  1 force(s,n)=  (0.0850502909636-0j)
actual force: n=  3 MOL[i].f[n]=  0.0741674694916
all forces: n= 

s=  0 force(s,n)=  (0.0741674694916-0j)
s=  1 force(s,n)=  (0.145854112804-0j)
actual force: n=  4 MOL[i].f[n]=  0.0609772958921
all forces: n= 

s=  0 force(s,n)=  (0.0609772958921-0j)
s=  1 force(s,n)=  (0.0661092397224-0j)
actual force: n=  5 MOL[i].f[n]=  0.0701836521524
all forces: n= 

s=  0 force(s,n)=  (0.0701836521524-0j)
s=  1 force(s,n)=  (0.0739950902074-0j)
actual force: n=  6 MOL[i].f[n]=  -0.131691693012
all forces: n= 

s=  0 force(s,n)=  (-0.131691693012-0j)
s=  1 force(s,n)=  (-0.233602987362-0j)
actual force: n=  7 MOL[i].f[n]=  -0.105693522871
all forces: n= 

s=  0 force(s,n)=  (-0.105693522871-0j)
s=  1 force(s,n)=  (-0.0763251308877-0j)
actual force: n=  8 MOL[i].f[n]=  0.092017459545
all forces: n= 

s=  0 force(s,n)=  (0.092017459545-0j)
s=  1 force(s,n)=  (0.0925381300411-0j)
actual force: n=  9 MOL[i].f[n]=  -0.157349389891
all forces: n= 

s=  0 force(s,n)=  (-0.157349389891-0j)
s=  1 force(s,n)=  (-0.141920745066-0j)
actual force: n=  10 MOL[i].f[n]=  0.0714869207649
all forces: n= 

s=  0 force(s,n)=  (0.0714869207649-0j)
s=  1 force(s,n)=  (0.0446939779927-0j)
actual force: n=  11 MOL[i].f[n]=  0.144964637733
all forces: n= 

s=  0 force(s,n)=  (0.144964637733-0j)
s=  1 force(s,n)=  (0.118067655305-0j)
actual force: n=  12 MOL[i].f[n]=  0.157610451021
all forces: n= 

s=  0 force(s,n)=  (0.157610451021-0j)
s=  1 force(s,n)=  (0.120205738242-0j)
actual force: n=  13 MOL[i].f[n]=  0.019200909249
all forces: n= 

s=  0 force(s,n)=  (0.019200909249-0j)
s=  1 force(s,n)=  (0.00217629912855-0j)
actual force: n=  14 MOL[i].f[n]=  -0.107375141841
all forces: n= 

s=  0 force(s,n)=  (-0.107375141841-0j)
s=  1 force(s,n)=  (-0.0985742823039-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0513005870703
all forces: n= 

s=  0 force(s,n)=  (-0.0513005870703-0j)
s=  1 force(s,n)=  (-0.0286181775684-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0588144340828
all forces: n= 

s=  0 force(s,n)=  (-0.0588144340828-0j)
s=  1 force(s,n)=  (-0.0548977430582-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0722168421824
all forces: n= 

s=  0 force(s,n)=  (-0.0722168421824-0j)
s=  1 force(s,n)=  (-0.104560518647-0j)
actual force: n=  18 MOL[i].f[n]=  -0.10598004661
all forces: n= 

s=  0 force(s,n)=  (-0.10598004661-0j)
s=  1 force(s,n)=  (-0.105838306129-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0334929133617
all forces: n= 

s=  0 force(s,n)=  (-0.0334929133617-0j)
s=  1 force(s,n)=  (-0.0328453031027-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0125972394302
all forces: n= 

s=  0 force(s,n)=  (-0.0125972394302-0j)
s=  1 force(s,n)=  (-0.0119274867734-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00781226081065
all forces: n= 

s=  0 force(s,n)=  (-0.00781226081065-0j)
s=  1 force(s,n)=  (-0.0088377145793-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0111538828329
all forces: n= 

s=  0 force(s,n)=  (-0.0111538828329-0j)
s=  1 force(s,n)=  (-0.0114282789473-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0431046996998
all forces: n= 

s=  0 force(s,n)=  (-0.0431046996998-0j)
s=  1 force(s,n)=  (-0.0418065941957-0j)
actual force: n=  24 MOL[i].f[n]=  0.00691439755561
all forces: n= 

s=  0 force(s,n)=  (0.00691439755561-0j)
s=  1 force(s,n)=  (0.0066239552542-0j)
actual force: n=  25 MOL[i].f[n]=  -0.00363419661927
all forces: n= 

s=  0 force(s,n)=  (-0.00363419661927-0j)
s=  1 force(s,n)=  (-0.00315928606316-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00164995706153
all forces: n= 

s=  0 force(s,n)=  (-0.00164995706153-0j)
s=  1 force(s,n)=  (-0.000247187462196-0j)
actual force: n=  27 MOL[i].f[n]=  0.00716899921795
all forces: n= 

s=  0 force(s,n)=  (0.00716899921795-0j)
s=  1 force(s,n)=  (0.00663609317715-0j)
actual force: n=  28 MOL[i].f[n]=  0.00502091894616
all forces: n= 

s=  0 force(s,n)=  (0.00502091894616-0j)
s=  1 force(s,n)=  (0.00627220930145-0j)
actual force: n=  29 MOL[i].f[n]=  0.0297951302055
all forces: n= 

s=  0 force(s,n)=  (0.0297951302055-0j)
s=  1 force(s,n)=  (0.0288290370204-0j)
actual force: n=  30 MOL[i].f[n]=  0.00343683220151
all forces: n= 

s=  0 force(s,n)=  (0.00343683220151-0j)
s=  1 force(s,n)=  (0.00491951383527-0j)
actual force: n=  31 MOL[i].f[n]=  0.00204465582376
all forces: n= 

s=  0 force(s,n)=  (0.00204465582376-0j)
s=  1 force(s,n)=  (0.000217523668389-0j)
actual force: n=  32 MOL[i].f[n]=  -0.00621243184151
all forces: n= 

s=  0 force(s,n)=  (-0.00621243184151-0j)
s=  1 force(s,n)=  (-0.0065228643391-0j)
actual force: n=  33 MOL[i].f[n]=  0.181673434871
all forces: n= 

s=  0 force(s,n)=  (0.181673434871-0j)
s=  1 force(s,n)=  (0.278919161679-0j)
actual force: n=  34 MOL[i].f[n]=  -0.236480475108
all forces: n= 

s=  0 force(s,n)=  (-0.236480475108-0j)
s=  1 force(s,n)=  (-0.292845635147-0j)
actual force: n=  35 MOL[i].f[n]=  -0.061016305631
all forces: n= 

s=  0 force(s,n)=  (-0.061016305631-0j)
s=  1 force(s,n)=  (0.0305320480779-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0800882250183
all forces: n= 

s=  0 force(s,n)=  (-0.0800882250183-0j)
s=  1 force(s,n)=  (-0.0910946327409-0j)
actual force: n=  37 MOL[i].f[n]=  0.138972931837
all forces: n= 

s=  0 force(s,n)=  (0.138972931837-0j)
s=  1 force(s,n)=  (0.138541289649-0j)
actual force: n=  38 MOL[i].f[n]=  0.0384190814392
all forces: n= 

s=  0 force(s,n)=  (0.0384190814392-0j)
s=  1 force(s,n)=  (0.0338485614553-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0489066705199
all forces: n= 

s=  0 force(s,n)=  (-0.0489066705199-0j)
s=  1 force(s,n)=  (-0.137972182677-0j)
actual force: n=  40 MOL[i].f[n]=  0.0400904455621
all forces: n= 

s=  0 force(s,n)=  (0.0400904455621-0j)
s=  1 force(s,n)=  (0.0901658954584-0j)
actual force: n=  41 MOL[i].f[n]=  0.0230303030915
all forces: n= 

s=  0 force(s,n)=  (0.0230303030915-0j)
s=  1 force(s,n)=  (-0.0658381012264-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0464596265669
all forces: n= 

s=  0 force(s,n)=  (-0.0464596265669-0j)
s=  1 force(s,n)=  (-0.0369646585455-0j)
actual force: n=  43 MOL[i].f[n]=  0.0592919187214
all forces: n= 

s=  0 force(s,n)=  (0.0592919187214-0j)
s=  1 force(s,n)=  (0.0587824060173-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00703754683103
all forces: n= 

s=  0 force(s,n)=  (-0.00703754683103-0j)
s=  1 force(s,n)=  (-0.00369392601088-0j)
actual force: n=  45 MOL[i].f[n]=  0.13507898972
all forces: n= 

s=  0 force(s,n)=  (0.13507898972-0j)
s=  1 force(s,n)=  (0.173515809063-0j)
actual force: n=  46 MOL[i].f[n]=  0.0297797938649
all forces: n= 

s=  0 force(s,n)=  (0.0297797938649-0j)
s=  1 force(s,n)=  (0.014678899103-0j)
actual force: n=  47 MOL[i].f[n]=  -0.178990990445
all forces: n= 

s=  0 force(s,n)=  (-0.178990990445-0j)
s=  1 force(s,n)=  (-0.187193333582-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0555533836886
all forces: n= 

s=  0 force(s,n)=  (-0.0555533836886-0j)
s=  1 force(s,n)=  (-0.0717509524181-0j)
actual force: n=  49 MOL[i].f[n]=  0.00749943848242
all forces: n= 

s=  0 force(s,n)=  (0.00749943848242-0j)
s=  1 force(s,n)=  (0.0116714378934-0j)
actual force: n=  50 MOL[i].f[n]=  0.00016764464159
all forces: n= 

s=  0 force(s,n)=  (0.00016764464159-0j)
s=  1 force(s,n)=  (-0.00523492471636-0j)
actual force: n=  51 MOL[i].f[n]=  0.098768587804
all forces: n= 

s=  0 force(s,n)=  (0.098768587804-0j)
s=  1 force(s,n)=  (0.0963750563007-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0137884577279
all forces: n= 

s=  0 force(s,n)=  (-0.0137884577279-0j)
s=  1 force(s,n)=  (-0.00392753877074-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0206986805934
all forces: n= 

s=  0 force(s,n)=  (-0.0206986805934-0j)
s=  1 force(s,n)=  (-0.00188052074166-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0959114886125
all forces: n= 

s=  0 force(s,n)=  (-0.0959114886125-0j)
s=  1 force(s,n)=  (-0.0912241582159-0j)
actual force: n=  55 MOL[i].f[n]=  0.0174045102927
all forces: n= 

s=  0 force(s,n)=  (0.0174045102927-0j)
s=  1 force(s,n)=  (0.0109974743714-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0682373516651
all forces: n= 

s=  0 force(s,n)=  (-0.0682373516651-0j)
s=  1 force(s,n)=  (-0.0856734730282-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00301296615574
all forces: n= 

s=  0 force(s,n)=  (-0.00301296615574-0j)
s=  1 force(s,n)=  (-0.00247178112132-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0384685974244
all forces: n= 

s=  0 force(s,n)=  (-0.0384685974244-0j)
s=  1 force(s,n)=  (-0.0384447129253-0j)
actual force: n=  59 MOL[i].f[n]=  0.00677322382294
all forces: n= 

s=  0 force(s,n)=  (0.00677322382294-0j)
s=  1 force(s,n)=  (0.00636823518572-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0706966436228
all forces: n= 

s=  0 force(s,n)=  (-0.0706966436228-0j)
s=  1 force(s,n)=  (-0.0600563378061-0j)
actual force: n=  61 MOL[i].f[n]=  0.00736864027939
all forces: n= 

s=  0 force(s,n)=  (0.00736864027939-0j)
s=  1 force(s,n)=  (0.0116845754414-0j)
actual force: n=  62 MOL[i].f[n]=  0.0730801730422
all forces: n= 

s=  0 force(s,n)=  (0.0730801730422-0j)
s=  1 force(s,n)=  (0.0691874341462-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0374087745955
all forces: n= 

s=  0 force(s,n)=  (-0.0374087745955-0j)
s=  1 force(s,n)=  (-0.0378598041278-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0148770444073
all forces: n= 

s=  0 force(s,n)=  (-0.0148770444073-0j)
s=  1 force(s,n)=  (-0.0144297908984-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00547439170532
all forces: n= 

s=  0 force(s,n)=  (-0.00547439170532-0j)
s=  1 force(s,n)=  (-0.00633870407614-0j)
actual force: n=  66 MOL[i].f[n]=  0.0388876615331
all forces: n= 

s=  0 force(s,n)=  (0.0388876615331-0j)
s=  1 force(s,n)=  (0.0346142298761-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0137943927796
all forces: n= 

s=  0 force(s,n)=  (-0.0137943927796-0j)
s=  1 force(s,n)=  (-0.0111291943517-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0167177156467
all forces: n= 

s=  0 force(s,n)=  (-0.0167177156467-0j)
s=  1 force(s,n)=  (-0.00334433333974-0j)
actual force: n=  69 MOL[i].f[n]=  0.078778165839
all forces: n= 

s=  0 force(s,n)=  (0.078778165839-0j)
s=  1 force(s,n)=  (0.0791490585368-0j)
actual force: n=  70 MOL[i].f[n]=  0.00621577579823
all forces: n= 

s=  0 force(s,n)=  (0.00621577579823-0j)
s=  1 force(s,n)=  (0.00640770553318-0j)
actual force: n=  71 MOL[i].f[n]=  0.0389097781642
all forces: n= 

s=  0 force(s,n)=  (0.0389097781642-0j)
s=  1 force(s,n)=  (0.0377551196668-0j)
actual force: n=  72 MOL[i].f[n]=  0.00283171890384
all forces: n= 

s=  0 force(s,n)=  (0.00283171890384-0j)
s=  1 force(s,n)=  (0.00287486880826-0j)
actual force: n=  73 MOL[i].f[n]=  0.0083943898319
all forces: n= 

s=  0 force(s,n)=  (0.0083943898319-0j)
s=  1 force(s,n)=  (0.00817160247842-0j)
actual force: n=  74 MOL[i].f[n]=  0.0156647105673
all forces: n= 

s=  0 force(s,n)=  (0.0156647105673-0j)
s=  1 force(s,n)=  (0.0161893948835-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0223819387096
all forces: n= 

s=  0 force(s,n)=  (-0.0223819387096-0j)
s=  1 force(s,n)=  (-0.0224175550425-0j)
actual force: n=  76 MOL[i].f[n]=  0.00321453079228
all forces: n= 

s=  0 force(s,n)=  (0.00321453079228-0j)
s=  1 force(s,n)=  (0.00323094881175-0j)
actual force: n=  77 MOL[i].f[n]=  0.0303961552423
all forces: n= 

s=  0 force(s,n)=  (0.0303961552423-0j)
s=  1 force(s,n)=  (0.0304752534905-0j)
half  4.98746549138 14.0272795452 0.0741674694916 -113.530952118
end  4.98746549138 14.7689542402 0.0741674694916 0.181595509556
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.98746549138 14.7689542402 0.0741674694916
n= 0 D(0,1,n)=  2.08937517987
n= 1 D(0,1,n)=  2.24899422255
n= 2 D(0,1,n)=  2.17468098486
n= 3 D(0,1,n)=  -1.14844081862
n= 4 D(0,1,n)=  -0.502248831042
n= 5 D(0,1,n)=  2.68640937608
n= 6 D(0,1,n)=  0.38429475882
n= 7 D(0,1,n)=  1.58168066394
n= 8 D(0,1,n)=  0.38677810768
n= 9 D(0,1,n)=  4.45899089188
n= 10 D(0,1,n)=  -6.97755462071
n= 11 D(0,1,n)=  2.68299708414
n= 12 D(0,1,n)=  -9.87635786439
n= 13 D(0,1,n)=  2.74291694894
n= 14 D(0,1,n)=  -5.34814776578
n= 15 D(0,1,n)=  2.75536894815
n= 16 D(0,1,n)=  2.40948049351
n= 17 D(0,1,n)=  -2.40652658867
n= 18 D(0,1,n)=  0.096215472777
n= 19 D(0,1,n)=  -0.0183860863245
n= 20 D(0,1,n)=  0.0773175339637
n= 21 D(0,1,n)=  -1.0157002988
n= 22 D(0,1,n)=  -0.90858885038
n= 23 D(0,1,n)=  -2.43651485724
n= 24 D(0,1,n)=  -0.14000688397
n= 25 D(0,1,n)=  -0.0347370409445
n= 26 D(0,1,n)=  -0.204385404519
n= 27 D(0,1,n)=  -0.0848279873344
n= 28 D(0,1,n)=  1.83331395567
n= 29 D(0,1,n)=  3.35674678075
n= 30 D(0,1,n)=  0.623962418702
n= 31 D(0,1,n)=  -0.14078993506
n= 32 D(0,1,n)=  -0.654640602963
n= 33 D(0,1,n)=  -7.15180307908
n= 34 D(0,1,n)=  -5.36089004503
n= 35 D(0,1,n)=  11.1345586889
n= 36 D(0,1,n)=  0.695872289505
n= 37 D(0,1,n)=  -1.88030743033
n= 38 D(0,1,n)=  -1.58332979456
n= 39 D(0,1,n)=  13.2172155444
n= 40 D(0,1,n)=  3.7131958592
n= 41 D(0,1,n)=  -10.4476119284
n= 42 D(0,1,n)=  0.199872910001
n= 43 D(0,1,n)=  -0.0567178881124
n= 44 D(0,1,n)=  -0.0300355623927
n= 45 D(0,1,n)=  -1.90799325417
n= 46 D(0,1,n)=  0.286009934956
n= 47 D(0,1,n)=  1.21730275117
n= 48 D(0,1,n)=  2.39413699412
n= 49 D(0,1,n)=  -1.65645314705
n= 50 D(0,1,n)=  1.04128149488
n= 51 D(0,1,n)=  -2.36877806309
n= 52 D(0,1,n)=  0.413289139035
n= 53 D(0,1,n)=  -2.8587082877
n= 54 D(0,1,n)=  -6.10414028302
n= 55 D(0,1,n)=  4.45130920007
n= 56 D(0,1,n)=  1.45020320133
n= 57 D(0,1,n)=  0.541929549223
n= 58 D(0,1,n)=  0.547942777019
n= 59 D(0,1,n)=  -5.19506327523
n= 60 D(0,1,n)=  2.96677619418
n= 61 D(0,1,n)=  -1.18945992457
n= 62 D(0,1,n)=  2.62604368119
n= 63 D(0,1,n)=  0.173027166419
n= 64 D(0,1,n)=  0.0523856171543
n= 65 D(0,1,n)=  -0.0666104853041
n= 66 D(0,1,n)=  -2.92775155509
n= 67 D(0,1,n)=  -2.79268645654
n= 68 D(0,1,n)=  -0.867584693681
n= 69 D(0,1,n)=  2.2502707958
n= 70 D(0,1,n)=  1.07143719028
n= 71 D(0,1,n)=  2.60597245375
n= 72 D(0,1,n)=  0.0375310279981
n= 73 D(0,1,n)=  0.263826824627
n= 74 D(0,1,n)=  0.380267651782
n= 75 D(0,1,n)=  -0.159040054279
n= 76 D(0,1,n)=  -0.0969625708556
n= 77 D(0,1,n)=  0.278599455927
v=  [-0.00020254019962411888, -0.00030234711335867657, -0.00016748893276131687, 0.00070843081403411975, 0.00046346918073398463, 7.149028729249739e-05, -0.00032410490367323224, 0.0001055480133495048, -0.00013396550462444363, -0.00042275885508887988, -0.00026777371273592558, -3.3279942700878809e-05, 0.00026827112498358218, -0.00025979453199849272, -0.00028924494668120345, 0.0004037041328349799, 0.00021605796515922071, -0.00020071543104566682, 0.00364237303502972, 0.00068209945990189362, -2.5152517183350561e-05, 0.0016266224923009661, 0.001671826366483367, 0.0017571761534110762, -0.0019736540584415099, -0.0019352986947584797, 0.00064029744428932415, -0.00078697959870616628, -0.0022028593729045438, -0.0012370801871566268, -0.00077128509874329341, 0.00058490341225767614, 0.00015405311085076243, -0.0003820277434085969, -0.00035262336956147755, 0.00049156765680221618, -0.0026771067081260481, 0.0038691515733324886, 0.00026139223869090666, 7.1616259835820842e-05, 0.0003390867738128995, -0.00042645294453427275, 0.002123671825343564, -0.001893302996764079, -5.2769146062067046e-05, 0.00074172035128149377, -0.00047240402444259524, -0.00039656022963277201, -0.0017227215328245479, 0.00041502131130923805, -0.0003986693548488416, 0.00016452258557060501, 2.47790109966227e-06, 0.0010483825781086354, 9.6981618434261509e-05, 0.00031347924218295915, 3.8617691897665734e-05, 0.0033152593176427945, -0.0013284208046748635, 0.0014901292885207275, 0.00062772764053789791, 7.1650590706432384e-05, -5.9648131546551079e-05, 0.0011505570407713943, 1.1311836979213703e-05, 0.00085202193246828076, -0.00029788799808519266, -0.00031545046181166475, 5.9315145939371485e-06, -0.0015583392318886454, -0.00084337893005735263, -0.00041903020860489543, 7.9786050752838074e-05, 0.0012609845331614819, 0.00042556577108866637, -0.00035002440441412978, 0.00066935538375554758, 0.001387114267814438]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999609
Pold_max = 1.9995948
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9995948
den_err = 1.9963781
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999896
Pold_max = 1.9999609
den_err = 1.9998862
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999976
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999927
Pold_max = 1.9999896
den_err = 1.9999976
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999955
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999927
Pold_max = 1.9999927
den_err = 1.9999955
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999828
Pold_max = 1.9999997
den_err = 0.39999910
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998914
Pold_max = 1.6008865
den_err = 0.31999545
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9270704
Pold_max = 1.4864228
den_err = 0.25597809
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6143864
Pold_max = 1.3968396
den_err = 0.18947629
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5795417
Pold_max = 1.3493106
den_err = 0.12401404
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5552412
Pold_max = 1.3160527
den_err = 0.10030284
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5385002
Pold_max = 1.3311849
den_err = 0.080727365
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5269151
Pold_max = 1.3757729
den_err = 0.064942132
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5188066
Pold_max = 1.4083184
den_err = 0.052264851
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5130534
Pold_max = 1.4320377
den_err = 0.042028298
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5089137
Pold_max = 1.4493915
den_err = 0.033779024
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5058934
Pold_max = 1.4621239
den_err = 0.027139382
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5036601
Pold_max = 1.4714818
den_err = 0.021799571
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5019864
Pold_max = 1.4783642
den_err = 0.017507458
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5007155
Pold_max = 1.4834233
den_err = 0.014058780
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4997373
Pold_max = 1.4871360
den_err = 0.011288530
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4989739
Pold_max = 1.4898519
den_err = 0.0090636635
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4983696
Pold_max = 1.4918289
den_err = 0.0072979440
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4978843
Pold_max = 1.4932579
den_err = 0.0061160700
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4974889
Pold_max = 1.4942803
den_err = 0.0051408700
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4971617
Pold_max = 1.4950011
den_err = 0.0043346028
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4968872
Pold_max = 1.4954986
den_err = 0.0036665325
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4966535
Pold_max = 1.4958312
den_err = 0.0031116387
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4964519
Pold_max = 1.4960424
den_err = 0.0026495540
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4962758
Pold_max = 1.4961646
den_err = 0.0022636942
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4961203
Pold_max = 1.4962221
den_err = 0.0019405482
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4959816
Pold_max = 1.4962328
den_err = 0.0016691006
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4958567
Pold_max = 1.4962103
den_err = 0.0014403618
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4957435
Pold_max = 1.4961646
den_err = 0.0012469872
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4956401
Pold_max = 1.4961030
den_err = 0.0010829684
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4955453
Pold_max = 1.4960311
den_err = 0.00094338200
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4954578
Pold_max = 1.4959529
den_err = 0.00082418763
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4953768
Pold_max = 1.4958714
den_err = 0.00072206289
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4953017
Pold_max = 1.4957887
den_err = 0.00063427040
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4952317
Pold_max = 1.4957063
den_err = 0.00055854979
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4951665
Pold_max = 1.4956254
den_err = 0.00049303015
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4951056
Pold_max = 1.4955466
den_err = 0.00043615906
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4950486
Pold_max = 1.4954706
den_err = 0.00038664486
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4949953
Pold_max = 1.4953976
den_err = 0.00034340990
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4949454
Pold_max = 1.4953278
den_err = 0.00030555240
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4948986
Pold_max = 1.4952613
den_err = 0.00027535822
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4948547
Pold_max = 1.4951981
den_err = 0.00025149191
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4948136
Pold_max = 1.4951382
den_err = 0.00022942877
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4947750
Pold_max = 1.4950815
den_err = 0.00020909326
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4947388
Pold_max = 1.4950279
den_err = 0.00019039724
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4947049
Pold_max = 1.4949774
den_err = 0.00017324525
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4946731
Pold_max = 1.4949297
den_err = 0.00015753841
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4946432
Pold_max = 1.4948847
den_err = 0.00014317733
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4946153
Pold_max = 1.4948424
den_err = 0.00013006422
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4945890
Pold_max = 1.4948026
den_err = 0.00011810433
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4945644
Pold_max = 1.4947651
den_err = 0.00010720695
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4945414
Pold_max = 1.4947299
den_err = 9.7286088e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4945198
Pold_max = 1.4946968
den_err = 8.8260814e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4944996
Pold_max = 1.4946657
den_err = 8.0055417e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4944807
Pold_max = 1.4946365
den_err = 7.2599436e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4944629
Pold_max = 1.4946091
den_err = 6.5827562e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4944463
Pold_max = 1.4945835
den_err = 5.9679470e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4944308
Pold_max = 1.4945593
den_err = 5.4099603e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4944163
Pold_max = 1.4945367
den_err = 4.9377405e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4944027
Pold_max = 1.4945156
den_err = 4.6347899e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4943900
Pold_max = 1.4944957
den_err = 4.3510983e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4943781
Pold_max = 1.4944771
den_err = 4.0853067e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4943670
Pold_max = 1.4944597
den_err = 3.8361783e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4943566
Pold_max = 1.4944434
den_err = 3.6025833e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4943469
Pold_max = 1.4944281
den_err = 3.3834853e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4943378
Pold_max = 1.4944138
den_err = 3.1779311e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4943294
Pold_max = 1.4944004
den_err = 2.9850407e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4943214
Pold_max = 1.4943879
den_err = 2.8040002e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4943141
Pold_max = 1.4943762
den_err = 2.6340548e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4943072
Pold_max = 1.4943652
den_err = 2.4745035e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4943007
Pold_max = 1.4943550
den_err = 2.3246935e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4942947
Pold_max = 1.4943454
den_err = 2.1840170e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4942892
Pold_max = 1.4943365
den_err = 2.0519063e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4942839
Pold_max = 1.4943281
den_err = 1.9278317e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4942791
Pold_max = 1.4943203
den_err = 1.8112974e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4942745
Pold_max = 1.4943131
den_err = 1.7018400e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4942703
Pold_max = 1.4943063
den_err = 1.5990253e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4942663
Pold_max = 1.4942999
den_err = 1.5024468e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4942627
Pold_max = 1.4942940
den_err = 1.4117233e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4942592
Pold_max = 1.4942885
den_err = 1.3264976e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4942560
Pold_max = 1.4942833
den_err = 1.2464346e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4942531
Pold_max = 1.4942785
den_err = 1.1712199e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4942503
Pold_max = 1.4942740
den_err = 1.1005587e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4942477
Pold_max = 1.4942698
den_err = 1.0341742e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4942453
Pold_max = 1.4942659
den_err = 9.7180639e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7720000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1520000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -507.01757
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.8230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -507.26921
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.8230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.57
actual force: n=  0 MOL[i].f[n]=  0.16283464072
all forces: n= 

s=  0 force(s,n)=  (0.16283464072-0j)
s=  1 force(s,n)=  (0.15518119264-0j)
actual force: n=  1 MOL[i].f[n]=  0.0671793904093
all forces: n= 

s=  0 force(s,n)=  (0.0671793904093-0j)
s=  1 force(s,n)=  (0.0758660831569-0j)
actual force: n=  2 MOL[i].f[n]=  0.0474896626418
all forces: n= 

s=  0 force(s,n)=  (0.0474896626418-0j)
s=  1 force(s,n)=  (0.0840167201496-0j)
actual force: n=  3 MOL[i].f[n]=  0.0500391034537
all forces: n= 

s=  0 force(s,n)=  (0.0500391034537-0j)
s=  1 force(s,n)=  (0.111392941232-0j)
actual force: n=  4 MOL[i].f[n]=  0.0627081049652
all forces: n= 

s=  0 force(s,n)=  (0.0627081049652-0j)
s=  1 force(s,n)=  (0.0672836261804-0j)
actual force: n=  5 MOL[i].f[n]=  0.0892978453876
all forces: n= 

s=  0 force(s,n)=  (0.0892978453876-0j)
s=  1 force(s,n)=  (0.094596812307-0j)
actual force: n=  6 MOL[i].f[n]=  -0.109866327588
all forces: n= 

s=  0 force(s,n)=  (-0.109866327588-0j)
s=  1 force(s,n)=  (-0.200512081103-0j)
actual force: n=  7 MOL[i].f[n]=  -0.101090968126
all forces: n= 

s=  0 force(s,n)=  (-0.101090968126-0j)
s=  1 force(s,n)=  (-0.0768406493202-0j)
actual force: n=  8 MOL[i].f[n]=  0.0990627240457
all forces: n= 

s=  0 force(s,n)=  (0.0990627240457-0j)
s=  1 force(s,n)=  (0.0959774904846-0j)
actual force: n=  9 MOL[i].f[n]=  -0.167000797068
all forces: n= 

s=  0 force(s,n)=  (-0.167000797068-0j)
s=  1 force(s,n)=  (-0.153066490632-0j)
actual force: n=  10 MOL[i].f[n]=  0.0631910958742
all forces: n= 

s=  0 force(s,n)=  (0.0631910958742-0j)
s=  1 force(s,n)=  (0.0409731417037-0j)
actual force: n=  11 MOL[i].f[n]=  0.135390266638
all forces: n= 

s=  0 force(s,n)=  (0.135390266638-0j)
s=  1 force(s,n)=  (0.113280785111-0j)
actual force: n=  12 MOL[i].f[n]=  0.144874110454
all forces: n= 

s=  0 force(s,n)=  (0.144874110454-0j)
s=  1 force(s,n)=  (0.111981899652-0j)
actual force: n=  13 MOL[i].f[n]=  0.012926381858
all forces: n= 

s=  0 force(s,n)=  (0.012926381858-0j)
s=  1 force(s,n)=  (-0.00246363989595-0j)
actual force: n=  14 MOL[i].f[n]=  -0.109261397037
all forces: n= 

s=  0 force(s,n)=  (-0.109261397037-0j)
s=  1 force(s,n)=  (-0.102299101758-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0725496178931
all forces: n= 

s=  0 force(s,n)=  (-0.0725496178931-0j)
s=  1 force(s,n)=  (-0.0510377264905-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0661204915584
all forces: n= 

s=  0 force(s,n)=  (-0.0661204915584-0j)
s=  1 force(s,n)=  (-0.0609562442736-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0716698715604
all forces: n= 

s=  0 force(s,n)=  (-0.0716698715604-0j)
s=  1 force(s,n)=  (-0.0962542007176-0j)
actual force: n=  18 MOL[i].f[n]=  -0.136130525723
all forces: n= 

s=  0 force(s,n)=  (-0.136130525723-0j)
s=  1 force(s,n)=  (-0.13602231819-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0430284490562
all forces: n= 

s=  0 force(s,n)=  (-0.0430284490562-0j)
s=  1 force(s,n)=  (-0.0423742726884-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0162649802367
all forces: n= 

s=  0 force(s,n)=  (-0.0162649802367-0j)
s=  1 force(s,n)=  (-0.0156304853076-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0158185062664
all forces: n= 

s=  0 force(s,n)=  (-0.0158185062664-0j)
s=  1 force(s,n)=  (-0.0168401148594-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0221744221769
all forces: n= 

s=  0 force(s,n)=  (-0.0221744221769-0j)
s=  1 force(s,n)=  (-0.0223544143581-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0665544988085
all forces: n= 

s=  0 force(s,n)=  (-0.0665544988085-0j)
s=  1 force(s,n)=  (-0.065466418694-0j)
actual force: n=  24 MOL[i].f[n]=  0.0329392182924
all forces: n= 

s=  0 force(s,n)=  (0.0329392182924-0j)
s=  1 force(s,n)=  (0.03282484331-0j)
actual force: n=  25 MOL[i].f[n]=  0.00797117585778
all forces: n= 

s=  0 force(s,n)=  (0.00797117585778-0j)
s=  1 force(s,n)=  (0.00837740323249-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00195768869438
all forces: n= 

s=  0 force(s,n)=  (-0.00195768869438-0j)
s=  1 force(s,n)=  (-0.000624775107011-0j)
actual force: n=  27 MOL[i].f[n]=  0.0141457457039
all forces: n= 

s=  0 force(s,n)=  (0.0141457457039-0j)
s=  1 force(s,n)=  (0.0136245938465-0j)
actual force: n=  28 MOL[i].f[n]=  0.0173165094465
all forces: n= 

s=  0 force(s,n)=  (0.0173165094465-0j)
s=  1 force(s,n)=  (0.0184858619402-0j)
actual force: n=  29 MOL[i].f[n]=  0.0509360628218
all forces: n= 

s=  0 force(s,n)=  (0.0509360628218-0j)
s=  1 force(s,n)=  (0.0499885103182-0j)
actual force: n=  30 MOL[i].f[n]=  0.0150003814906
all forces: n= 

s=  0 force(s,n)=  (0.0150003814906-0j)
s=  1 force(s,n)=  (0.0161515219552-0j)
actual force: n=  31 MOL[i].f[n]=  0.000597163403651
all forces: n= 

s=  0 force(s,n)=  (0.000597163403651-0j)
s=  1 force(s,n)=  (-0.000907895842746-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0175459212343
all forces: n= 

s=  0 force(s,n)=  (-0.0175459212343-0j)
s=  1 force(s,n)=  (-0.0177162611341-0j)
actual force: n=  33 MOL[i].f[n]=  0.125081993144
all forces: n= 

s=  0 force(s,n)=  (0.125081993144-0j)
s=  1 force(s,n)=  (0.2203686214-0j)
actual force: n=  34 MOL[i].f[n]=  -0.139523963861
all forces: n= 

s=  0 force(s,n)=  (-0.139523963861-0j)
s=  1 force(s,n)=  (-0.195467520644-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0634060509736
all forces: n= 

s=  0 force(s,n)=  (-0.0634060509736-0j)
s=  1 force(s,n)=  (0.033887077855-0j)
actual force: n=  36 MOL[i].f[n]=  -0.019741347858
all forces: n= 

s=  0 force(s,n)=  (-0.019741347858-0j)
s=  1 force(s,n)=  (-0.0308668295928-0j)
actual force: n=  37 MOL[i].f[n]=  0.048116290943
all forces: n= 

s=  0 force(s,n)=  (0.048116290943-0j)
s=  1 force(s,n)=  (0.0469910135982-0j)
actual force: n=  38 MOL[i].f[n]=  0.0175482037183
all forces: n= 

s=  0 force(s,n)=  (0.0175482037183-0j)
s=  1 force(s,n)=  (0.0131791190131-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0227044112733
all forces: n= 

s=  0 force(s,n)=  (-0.0227044112733-0j)
s=  1 force(s,n)=  (-0.114997775442-0j)
actual force: n=  40 MOL[i].f[n]=  0.00118424516679
all forces: n= 

s=  0 force(s,n)=  (0.00118424516679-0j)
s=  1 force(s,n)=  (0.0517400708575-0j)
actual force: n=  41 MOL[i].f[n]=  0.0367407125223
all forces: n= 

s=  0 force(s,n)=  (0.0367407125223-0j)
s=  1 force(s,n)=  (-0.050843714274-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0694997937804
all forces: n= 

s=  0 force(s,n)=  (-0.0694997937804-0j)
s=  1 force(s,n)=  (-0.0609899961626-0j)
actual force: n=  43 MOL[i].f[n]=  0.0906463731241
all forces: n= 

s=  0 force(s,n)=  (0.0906463731241-0j)
s=  1 force(s,n)=  (0.0912956663867-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00470128676606
all forces: n= 

s=  0 force(s,n)=  (-0.00470128676606-0j)
s=  1 force(s,n)=  (-0.00177845873615-0j)
actual force: n=  45 MOL[i].f[n]=  0.0875176109265
all forces: n= 

s=  0 force(s,n)=  (0.0875176109265-0j)
s=  1 force(s,n)=  (0.140802915209-0j)
actual force: n=  46 MOL[i].f[n]=  0.0389182076426
all forces: n= 

s=  0 force(s,n)=  (0.0389182076426-0j)
s=  1 force(s,n)=  (0.0188088472826-0j)
actual force: n=  47 MOL[i].f[n]=  -0.161340467597
all forces: n= 

s=  0 force(s,n)=  (-0.161340467597-0j)
s=  1 force(s,n)=  (-0.173470203142-0j)
actual force: n=  48 MOL[i].f[n]=  0.0292144468796
all forces: n= 

s=  0 force(s,n)=  (0.0292144468796-0j)
s=  1 force(s,n)=  (-0.000502392136821-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00102279874513
all forces: n= 

s=  0 force(s,n)=  (-0.00102279874513-0j)
s=  1 force(s,n)=  (0.00194053133763-0j)
actual force: n=  50 MOL[i].f[n]=  0.0446573035874
all forces: n= 

s=  0 force(s,n)=  (0.0446573035874-0j)
s=  1 force(s,n)=  (0.0367464993868-0j)
actual force: n=  51 MOL[i].f[n]=  0.120389807528
all forces: n= 

s=  0 force(s,n)=  (0.120389807528-0j)
s=  1 force(s,n)=  (0.115709158596-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0249482207255
all forces: n= 

s=  0 force(s,n)=  (-0.0249482207255-0j)
s=  1 force(s,n)=  (-0.0105949652983-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0641169404852
all forces: n= 

s=  0 force(s,n)=  (-0.0641169404852-0j)
s=  1 force(s,n)=  (-0.0400607850109-0j)
actual force: n=  54 MOL[i].f[n]=  -0.126404516313
all forces: n= 

s=  0 force(s,n)=  (-0.126404516313-0j)
s=  1 force(s,n)=  (-0.119296995793-0j)
actual force: n=  55 MOL[i].f[n]=  0.0114607502089
all forces: n= 

s=  0 force(s,n)=  (0.0114607502089-0j)
s=  1 force(s,n)=  (0.00532674401126-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0658120050341
all forces: n= 

s=  0 force(s,n)=  (-0.0658120050341-0j)
s=  1 force(s,n)=  (-0.0867034291877-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0197119295119
all forces: n= 

s=  0 force(s,n)=  (-0.0197119295119-0j)
s=  1 force(s,n)=  (-0.0196471184956-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0264392825282
all forces: n= 

s=  0 force(s,n)=  (-0.0264392825282-0j)
s=  1 force(s,n)=  (-0.0253279167699-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0392791290648
all forces: n= 

s=  0 force(s,n)=  (-0.0392791290648-0j)
s=  1 force(s,n)=  (-0.0395935819646-0j)
actual force: n=  60 MOL[i].f[n]=  -0.105744205939
all forces: n= 

s=  0 force(s,n)=  (-0.105744205939-0j)
s=  1 force(s,n)=  (-0.0843293538997-0j)
actual force: n=  61 MOL[i].f[n]=  0.00964163936283
all forces: n= 

s=  0 force(s,n)=  (0.00964163936283-0j)
s=  1 force(s,n)=  (0.0162689336955-0j)
actual force: n=  62 MOL[i].f[n]=  0.0971995360903
all forces: n= 

s=  0 force(s,n)=  (0.0971995360903-0j)
s=  1 force(s,n)=  (0.0921249532297-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0482709527227
all forces: n= 

s=  0 force(s,n)=  (-0.0482709527227-0j)
s=  1 force(s,n)=  (-0.0487688168785-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0178196901158
all forces: n= 

s=  0 force(s,n)=  (-0.0178196901158-0j)
s=  1 force(s,n)=  (-0.0167731835292-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00701688247181
all forces: n= 

s=  0 force(s,n)=  (-0.00701688247181-0j)
s=  1 force(s,n)=  (-0.00798573975295-0j)
actual force: n=  66 MOL[i].f[n]=  0.0471106687185
all forces: n= 

s=  0 force(s,n)=  (0.0471106687185-0j)
s=  1 force(s,n)=  (0.0344621263416-0j)
actual force: n=  67 MOL[i].f[n]=  -0.00305404101402
all forces: n= 

s=  0 force(s,n)=  (-0.00305404101402-0j)
s=  1 force(s,n)=  (-0.002137978597-0j)
actual force: n=  68 MOL[i].f[n]=  0.00401517145401
all forces: n= 

s=  0 force(s,n)=  (0.00401517145401-0j)
s=  1 force(s,n)=  (0.0184134174131-0j)
actual force: n=  69 MOL[i].f[n]=  0.0940676765728
all forces: n= 

s=  0 force(s,n)=  (0.0940676765728-0j)
s=  1 force(s,n)=  (0.093982913376-0j)
actual force: n=  70 MOL[i].f[n]=  0.00982315202107
all forces: n= 

s=  0 force(s,n)=  (0.00982315202107-0j)
s=  1 force(s,n)=  (0.0102679028518-0j)
actual force: n=  71 MOL[i].f[n]=  0.0444799029528
all forces: n= 

s=  0 force(s,n)=  (0.0444799029528-0j)
s=  1 force(s,n)=  (0.0430117877959-0j)
actual force: n=  72 MOL[i].f[n]=  -7.71755258173e-05
all forces: n= 

s=  0 force(s,n)=  (-7.71755258173e-05-0j)
s=  1 force(s,n)=  (0.000114740435904-0j)
actual force: n=  73 MOL[i].f[n]=  0.00343072964308
all forces: n= 

s=  0 force(s,n)=  (0.00343072964308-0j)
s=  1 force(s,n)=  (0.00287623180703-0j)
actual force: n=  74 MOL[i].f[n]=  0.00594654409637
all forces: n= 

s=  0 force(s,n)=  (0.00594654409637-0j)
s=  1 force(s,n)=  (0.00669931006707-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00969529642155
all forces: n= 

s=  0 force(s,n)=  (-0.00969529642155-0j)
s=  1 force(s,n)=  (-0.00971945831856-0j)
actual force: n=  76 MOL[i].f[n]=  0.000111117980081
all forces: n= 

s=  0 force(s,n)=  (0.000111117980081-0j)
s=  1 force(s,n)=  (-0.000303376824235-0j)
actual force: n=  77 MOL[i].f[n]=  0.0161631840087
all forces: n= 

s=  0 force(s,n)=  (0.0161631840087-0j)
s=  1 force(s,n)=  (0.0165046716554-0j)
half  5.00163410766 15.5106289351 0.0500391034537 -113.519146298
end  5.00163410766 16.0110199696 0.0500391034537 0.170613074238
Hopping probability matrix = 

     0.99926781  0.00073218787
  0.00040469335     0.99959531
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.00163410766 16.0110199696 0.0500391034537
n= 0 D(0,1,n)=  2.39743947531
n= 1 D(0,1,n)=  2.28100845703
n= 2 D(0,1,n)=  -1.44188395254
n= 3 D(0,1,n)=  -4.50890183603
n= 4 D(0,1,n)=  -3.67635117618
n= 5 D(0,1,n)=  -1.59811717688
n= 6 D(0,1,n)=  0.357646728204
n= 7 D(0,1,n)=  1.21637700281
n= 8 D(0,1,n)=  3.51463510176
n= 9 D(0,1,n)=  3.84360498054
n= 10 D(0,1,n)=  -7.63366394996
n= 11 D(0,1,n)=  3.53284094856
n= 12 D(0,1,n)=  -6.46302571205
n= 13 D(0,1,n)=  8.30194886269
n= 14 D(0,1,n)=  -0.611730240385
n= 15 D(0,1,n)=  0.337647241972
n= 16 D(0,1,n)=  0.321591415988
n= 17 D(0,1,n)=  -0.407157817039
n= 18 D(0,1,n)=  0.146556432958
n= 19 D(0,1,n)=  0.026296707899
n= 20 D(0,1,n)=  -0.313796142714
n= 21 D(0,1,n)=  1.60669437675
n= 22 D(0,1,n)=  1.77931924657
n= 23 D(0,1,n)=  3.85383618156
n= 24 D(0,1,n)=  0.158667946885
n= 25 D(0,1,n)=  0.175353059423
n= 26 D(0,1,n)=  0.44761329378
n= 27 D(0,1,n)=  -0.347417543893
n= 28 D(0,1,n)=  -2.04463846413
n= 29 D(0,1,n)=  -3.68931331355
n= 30 D(0,1,n)=  -0.230490928778
n= 31 D(0,1,n)=  0.490054162639
n= 32 D(0,1,n)=  0.755314183337
n= 33 D(0,1,n)=  -2.04835732652
n= 34 D(0,1,n)=  -6.78834979877
n= 35 D(0,1,n)=  0.0456938619756
n= 36 D(0,1,n)=  -1.38809673453
n= 37 D(0,1,n)=  1.56284792448
n= 38 D(0,1,n)=  -0.433730301615
n= 39 D(0,1,n)=  11.8242459169
n= 40 D(0,1,n)=  2.51690318618
n= 41 D(0,1,n)=  -2.64250676157
n= 42 D(0,1,n)=  0.195327587272
n= 43 D(0,1,n)=  -0.0430876330267
n= 44 D(0,1,n)=  0.0489874924785
n= 45 D(0,1,n)=  -3.01805669978
n= 46 D(0,1,n)=  1.21486356062
n= 47 D(0,1,n)=  -1.73842481505
n= 48 D(0,1,n)=  -0.0821638218782
n= 49 D(0,1,n)=  -3.41554606796
n= 50 D(0,1,n)=  -1.83181145465
n= 51 D(0,1,n)=  -1.61016299396
n= 52 D(0,1,n)=  0.815935561833
n= 53 D(0,1,n)=  0.130775301999
n= 54 D(0,1,n)=  -9.12992732289
n= 55 D(0,1,n)=  1.93569162945
n= 56 D(0,1,n)=  -4.37203325435
n= 57 D(0,1,n)=  1.73799021792
n= 58 D(0,1,n)=  -0.324123322251
n= 59 D(0,1,n)=  6.45618210434
n= 60 D(0,1,n)=  4.42151496675
n= 61 D(0,1,n)=  0.255665437234
n= 62 D(0,1,n)=  -1.02306054458
n= 63 D(0,1,n)=  0.153006604747
n= 64 D(0,1,n)=  0.142064648366
n= 65 D(0,1,n)=  0.182984833364
n= 66 D(0,1,n)=  -5.51201543956
n= 67 D(0,1,n)=  -0.857540312466
n= 68 D(0,1,n)=  1.82261851868
n= 69 D(0,1,n)=  6.79068631247
n= 70 D(0,1,n)=  1.74994663071
n= 71 D(0,1,n)=  -0.653487841815
n= 72 D(0,1,n)=  0.0518859919669
n= 73 D(0,1,n)=  0.142338084176
n= 74 D(0,1,n)=  0.272018135515
n= 75 D(0,1,n)=  0.315701579242
n= 76 D(0,1,n)=  -0.144904853365
n= 77 D(0,1,n)=  -0.306446340612
v=  [-5.3794358870346302e-05, -0.00024098022690521753, -0.00012410817688817902, 0.00075414042766955443, 0.00052075164688410495, 0.00015306189288532532, -0.00042446536257350763, 1.3203651117897895e-05, -4.3473898475028862e-05, -0.00057531038746937299, -0.00021005004507904676, 9.0396069674727339e-05, 0.00040061041880688108, -0.00024798656823315775, -0.00038905281491112093, 0.00033743166241872308, 0.00015565835937260674, -0.00026618427265592565, 0.0021605835851326305, 0.00021373204915266136, -0.00020219786384251614, 0.0014544370432679156, 0.0014304563676186236, 0.0010327261914813051, -0.0016151085676767132, -0.0018485319374379953, 0.00061898787806157439, -0.00063300225502307874, -0.002014368063768751, -0.00068263789651192171, -0.00060800499004564159, 0.00059140357397154586, -3.693536021880308e-05, -0.00028404966177738016, -0.00046191400346506662, 0.0004419010094933239, -0.002891992537937366, 0.0043929004673353526, 0.00045240555474346467, 5.3831648276604998e-05, 0.00034001440589411603, -0.00039767354599570256, 0.0013671621399016268, -0.0009066114472141278, -0.00010394295218590311, 0.00082166575209087099, -0.00043685310302428156, -0.00054394117630505426, -0.0016960347821181618, 0.00041408700729017979, -0.00035787589629156583, 0.00027449601051119271, -2.0311746426891591e-05, 0.00098981317188861768, -1.8486109875620706e-05, 0.00032394838387146349, -2.1500118275835348e-05, 0.00310069370840357, -0.0016162140803203154, 0.0010625734648717425, 0.00053113264854083597, 8.0458014894102832e-05, 2.914149363816586e-05, 0.00062512464343828856, -0.00018265662581555639, 0.00077564271948382592, -0.00025485344477387374, -0.00031824026069179157, 9.5992848610984352e-06, -0.00053440657621484284, -0.00073645329414850891, 6.5136370329129769e-05, 7.8945990234899013e-05, 0.0012983282440122456, 0.0004902942826296217, -0.00045555832397226921, 0.00067056491005174741, 0.0015630515560429712]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999610
Pold_max = 1.9996690
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9996690
den_err = 1.9966224
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999899
Pold_max = 1.9999610
den_err = 1.9998870
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999975
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999930
Pold_max = 1.9999899
den_err = 1.9999976
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999930
Pold_max = 1.9999930
den_err = 1.9999954
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999833
Pold_max = 1.9999997
den_err = 0.39999908
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998952
Pold_max = 1.6008938
den_err = 0.31999563
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9286891
Pold_max = 1.4882248
den_err = 0.25597889
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6156995
Pold_max = 1.3932003
den_err = 0.18984095
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5798537
Pold_max = 1.3456719
den_err = 0.12423533
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5550341
Pold_max = 1.3190120
den_err = 0.10059903
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5380687
Pold_max = 1.3314016
den_err = 0.081026897
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5264242
Pold_max = 1.3761281
den_err = 0.065128441
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5183421
Pold_max = 1.4085162
den_err = 0.052301220
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5126561
Pold_max = 1.4320978
den_err = 0.041982089
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5085997
Pold_max = 1.4493467
den_err = 0.033692398
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5056656
Pold_max = 1.4620086
den_err = 0.027037927
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5035144
Pold_max = 1.4713268
den_err = 0.021703946
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5019158
Pold_max = 1.4781946
den_err = 0.017430185
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5007115
Pold_max = 1.4832585
den_err = 0.013996314
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4997913
Pold_max = 1.4869900
den_err = 0.011238019
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4990779
Pold_max = 1.4897343
den_err = 0.0090228078
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4985163
Pold_max = 1.4917457
den_err = 0.0072439875
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4980670
Pold_max = 1.4932121
den_err = 0.0060384405
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4977016
Pold_max = 1.4942730
den_err = 0.0050752684
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4973996
Pold_max = 1.4950318
den_err = 0.0042790830
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4971457
Pold_max = 1.4955657
den_err = 0.0036194798
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4969289
Pold_max = 1.4959325
den_err = 0.0030717108
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4967410
Pold_max = 1.4961751
den_err = 0.0026156334
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4965760
Pold_max = 1.4963259
den_err = 0.0022348486
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4964291
Pold_max = 1.4964089
den_err = 0.0019159983
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4962971
Pold_max = 1.4964423
den_err = 0.0016481935
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4961772
Pold_max = 1.4964397
den_err = 0.0014225494
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4960676
Pold_max = 1.4964112
den_err = 0.0012318084
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4959666
Pold_max = 1.4963644
den_err = 0.0010700342
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4958732
Pold_max = 1.4963050
den_err = 0.00093236369
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4957863
Pold_max = 1.4962373
den_err = 0.00081480669
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4957053
Pold_max = 1.4961645
den_err = 0.00071408289
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4956294
Pold_max = 1.4960889
den_err = 0.00062749020
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4955584
Pold_max = 1.4960121
den_err = 0.00055279791
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4954916
Pold_max = 1.4959356
den_err = 0.00048816014
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4954289
Pold_max = 1.4958602
den_err = 0.00043204561
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4953699
Pold_max = 1.4957865
den_err = 0.00038318061
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4953143
Pold_max = 1.4957149
den_err = 0.00034050268
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4952620
Pold_max = 1.4956459
den_err = 0.00030312300
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4952127
Pold_max = 1.4955796
den_err = 0.00027029572
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4951662
Pold_max = 1.4955161
den_err = 0.00024282118
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4951225
Pold_max = 1.4954554
den_err = 0.00022176730
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4950812
Pold_max = 1.4953976
den_err = 0.00020232528
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4950424
Pold_max = 1.4953425
den_err = 0.00018442036
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4950058
Pold_max = 1.4952903
den_err = 0.00016796886
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4949714
Pold_max = 1.4952407
den_err = 0.00015288228
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4949390
Pold_max = 1.4951937
den_err = 0.00013907041
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4949085
Pold_max = 1.4951493
den_err = 0.00012644355
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4948798
Pold_max = 1.4951072
den_err = 0.00011491411
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4948528
Pold_max = 1.4950675
den_err = 0.00010439773
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4948274
Pold_max = 1.4950299
den_err = 9.4814013e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4948036
Pold_max = 1.4949945
den_err = 8.6087002e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4947812
Pold_max = 1.4949611
den_err = 7.8145389e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4947601
Pold_max = 1.4949296
den_err = 7.0922618e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4947404
Pold_max = 1.4948999
den_err = 6.4405122e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4947218
Pold_max = 1.4948720
den_err = 6.0504018e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4947044
Pold_max = 1.4948456
den_err = 5.6853660e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4946881
Pold_max = 1.4948209
den_err = 5.3435089e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4946727
Pold_max = 1.4947976
den_err = 5.0231308e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4946584
Pold_max = 1.4947757
den_err = 4.7227002e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4946449
Pold_max = 1.4947551
den_err = 4.4408296e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4946323
Pold_max = 1.4947358
den_err = 4.1762564e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4946205
Pold_max = 1.4947176
den_err = 3.9278265e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4946094
Pold_max = 1.4947005
den_err = 3.6944813e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4945990
Pold_max = 1.4946845
den_err = 3.4752460e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4945893
Pold_max = 1.4946695
den_err = 3.2692207e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4945802
Pold_max = 1.4946554
den_err = 3.0755721e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4945717
Pold_max = 1.4946422
den_err = 2.8935272e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4945637
Pold_max = 1.4946298
den_err = 2.7223670e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4945563
Pold_max = 1.4946182
den_err = 2.5614219e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4945493
Pold_max = 1.4946073
den_err = 2.4100673e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4945428
Pold_max = 1.4945971
den_err = 2.2677197e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4945367
Pold_max = 1.4945875
den_err = 2.1338335e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4945310
Pold_max = 1.4945786
den_err = 2.0078980e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4945257
Pold_max = 1.4945702
den_err = 1.8894349e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4945208
Pold_max = 1.4945624
den_err = 1.7779958e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4945161
Pold_max = 1.4945550
den_err = 1.6731600e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4945118
Pold_max = 1.4945482
den_err = 1.5745331e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4945077
Pold_max = 1.4945418
den_err = 1.4817445e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4945039
Pold_max = 1.4945358
den_err = 1.3944462e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4945004
Pold_max = 1.4945302
den_err = 1.3123116e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4944971
Pold_max = 1.4945249
den_err = 1.2350335e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4944941
Pold_max = 1.4945200
den_err = 1.1623234e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4944912
Pold_max = 1.4945154
den_err = 1.0939099e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.4944885
Pold_max = 1.4945112
den_err = 1.0295383e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.4944860
Pold_max = 1.4945072
den_err = 9.6896857e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7880000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.1510000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -506.09603
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7930000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -506.34384
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7610000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.493
actual force: n=  0 MOL[i].f[n]=  0.177912387689
all forces: n= 

s=  0 force(s,n)=  (0.177912387689-0j)
s=  1 force(s,n)=  (0.171487530179-0j)
actual force: n=  1 MOL[i].f[n]=  0.0746816265247
all forces: n= 

s=  0 force(s,n)=  (0.0746816265247-0j)
s=  1 force(s,n)=  (0.0797864906383-0j)
actual force: n=  2 MOL[i].f[n]=  0.0536607536127
all forces: n= 

s=  0 force(s,n)=  (0.0536607536127-0j)
s=  1 force(s,n)=  (0.0787720857449-0j)
actual force: n=  3 MOL[i].f[n]=  0.0236656049363
all forces: n= 

s=  0 force(s,n)=  (0.0236656049363-0j)
s=  1 force(s,n)=  (0.0700463382943-0j)
actual force: n=  4 MOL[i].f[n]=  0.0593309773541
all forces: n= 

s=  0 force(s,n)=  (0.0593309773541-0j)
s=  1 force(s,n)=  (0.0625726517025-0j)
actual force: n=  5 MOL[i].f[n]=  0.0958396700141
all forces: n= 

s=  0 force(s,n)=  (0.0958396700141-0j)
s=  1 force(s,n)=  (0.101859152796-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0843110423279
all forces: n= 

s=  0 force(s,n)=  (-0.0843110423279-0j)
s=  1 force(s,n)=  (-0.158515944767-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0954658720584
all forces: n= 

s=  0 force(s,n)=  (-0.0954658720584-0j)
s=  1 force(s,n)=  (-0.0775485124916-0j)
actual force: n=  8 MOL[i].f[n]=  0.103883917318
all forces: n= 

s=  0 force(s,n)=  (0.103883917318-0j)
s=  1 force(s,n)=  (0.0986492259151-0j)
actual force: n=  9 MOL[i].f[n]=  -0.164490020768
all forces: n= 

s=  0 force(s,n)=  (-0.164490020768-0j)
s=  1 force(s,n)=  (-0.152776081692-0j)
actual force: n=  10 MOL[i].f[n]=  0.0560826839866
all forces: n= 

s=  0 force(s,n)=  (0.0560826839866-0j)
s=  1 force(s,n)=  (0.0392801481503-0j)
actual force: n=  11 MOL[i].f[n]=  0.1194467733
all forces: n= 

s=  0 force(s,n)=  (0.1194467733-0j)
s=  1 force(s,n)=  (0.102459329969-0j)
actual force: n=  12 MOL[i].f[n]=  0.127342820329
all forces: n= 

s=  0 force(s,n)=  (0.127342820329-0j)
s=  1 force(s,n)=  (0.10137059042-0j)
actual force: n=  13 MOL[i].f[n]=  0.0100666803399
all forces: n= 

s=  0 force(s,n)=  (0.0100666803399-0j)
s=  1 force(s,n)=  (-0.00236956654659-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0968027574212
all forces: n= 

s=  0 force(s,n)=  (-0.0968027574212-0j)
s=  1 force(s,n)=  (-0.0916937715122-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0892425123718
all forces: n= 

s=  0 force(s,n)=  (-0.0892425123718-0j)
s=  1 force(s,n)=  (-0.0711294298349-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0712649004558
all forces: n= 

s=  0 force(s,n)=  (-0.0712649004558-0j)
s=  1 force(s,n)=  (-0.0659730134234-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0693677285186
all forces: n= 

s=  0 force(s,n)=  (-0.0693677285186-0j)
s=  1 force(s,n)=  (-0.0860088851346-0j)
actual force: n=  18 MOL[i].f[n]=  -0.15015687576
all forces: n= 

s=  0 force(s,n)=  (-0.15015687576-0j)
s=  1 force(s,n)=  (-0.15018949133-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0472574425342
all forces: n= 

s=  0 force(s,n)=  (-0.0472574425342-0j)
s=  1 force(s,n)=  (-0.0466224087876-0j)
actual force: n=  20 MOL[i].f[n]=  -0.017681707269
all forces: n= 

s=  0 force(s,n)=  (-0.017681707269-0j)
s=  1 force(s,n)=  (-0.0171200266009-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0208844043524
all forces: n= 

s=  0 force(s,n)=  (-0.0208844043524-0j)
s=  1 force(s,n)=  (-0.0219475275648-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0288456399148
all forces: n= 

s=  0 force(s,n)=  (-0.0288456399148-0j)
s=  1 force(s,n)=  (-0.0288841983284-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0795777470811
all forces: n= 

s=  0 force(s,n)=  (-0.0795777470811-0j)
s=  1 force(s,n)=  (-0.0788162662863-0j)
actual force: n=  24 MOL[i].f[n]=  0.0515343103654
all forces: n= 

s=  0 force(s,n)=  (0.0515343103654-0j)
s=  1 force(s,n)=  (0.0516499399105-0j)
actual force: n=  25 MOL[i].f[n]=  0.0170367407671
all forces: n= 

s=  0 force(s,n)=  (0.0170367407671-0j)
s=  1 force(s,n)=  (0.0174565047412-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0026038449921
all forces: n= 

s=  0 force(s,n)=  (-0.0026038449921-0j)
s=  1 force(s,n)=  (-0.00135103823373-0j)
actual force: n=  27 MOL[i].f[n]=  0.0191784072713
all forces: n= 

s=  0 force(s,n)=  (0.0191784072713-0j)
s=  1 force(s,n)=  (0.0187280708046-0j)
actual force: n=  28 MOL[i].f[n]=  0.0259810204353
all forces: n= 

s=  0 force(s,n)=  (0.0259810204353-0j)
s=  1 force(s,n)=  (0.0269837435358-0j)
actual force: n=  29 MOL[i].f[n]=  0.0635414832389
all forces: n= 

s=  0 force(s,n)=  (0.0635414832389-0j)
s=  1 force(s,n)=  (0.0627202613702-0j)
actual force: n=  30 MOL[i].f[n]=  0.0244143406907
all forces: n= 

s=  0 force(s,n)=  (0.0244143406907-0j)
s=  1 force(s,n)=  (0.0252226027015-0j)
actual force: n=  31 MOL[i].f[n]=  -0.000501726472411
all forces: n= 

s=  0 force(s,n)=  (-0.000501726472411-0j)
s=  1 force(s,n)=  (-0.00164792023871-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0267469751978
all forces: n= 

s=  0 force(s,n)=  (-0.0267469751978-0j)
s=  1 force(s,n)=  (-0.0268063463219-0j)
actual force: n=  33 MOL[i].f[n]=  0.0715563096025
all forces: n= 

s=  0 force(s,n)=  (0.0715563096025-0j)
s=  1 force(s,n)=  (0.164406841956-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0505472983063
all forces: n= 

s=  0 force(s,n)=  (-0.0505472983063-0j)
s=  1 force(s,n)=  (-0.105534262546-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0687897119484
all forces: n= 

s=  0 force(s,n)=  (-0.0687897119484-0j)
s=  1 force(s,n)=  (0.0343520217138-0j)
actual force: n=  36 MOL[i].f[n]=  0.0338403323165
all forces: n= 

s=  0 force(s,n)=  (0.0338403323165-0j)
s=  1 force(s,n)=  (0.022588930765-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0332867133329
all forces: n= 

s=  0 force(s,n)=  (-0.0332867133329-0j)
s=  1 force(s,n)=  (-0.035338218465-0j)
actual force: n=  38 MOL[i].f[n]=  0.000972956494135
all forces: n= 

s=  0 force(s,n)=  (0.000972956494135-0j)
s=  1 force(s,n)=  (-0.00307206643146-0j)
actual force: n=  39 MOL[i].f[n]=  -0.00474593143637
all forces: n= 

s=  0 force(s,n)=  (-0.00474593143637-0j)
s=  1 force(s,n)=  (-0.100926219359-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0240907978477
all forces: n= 

s=  0 force(s,n)=  (-0.0240907978477-0j)
s=  1 force(s,n)=  (0.028223362864-0j)
actual force: n=  41 MOL[i].f[n]=  0.0505531280037
all forces: n= 

s=  0 force(s,n)=  (0.0505531280037-0j)
s=  1 force(s,n)=  (-0.0351637643816-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0809795816492
all forces: n= 

s=  0 force(s,n)=  (-0.0809795816492-0j)
s=  1 force(s,n)=  (-0.0728797991033-0j)
actual force: n=  43 MOL[i].f[n]=  0.106563397491
all forces: n= 

s=  0 force(s,n)=  (0.106563397491-0j)
s=  1 force(s,n)=  (0.107571878204-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00389333082902
all forces: n= 

s=  0 force(s,n)=  (-0.00389333082902-0j)
s=  1 force(s,n)=  (-0.00181748666433-0j)
actual force: n=  45 MOL[i].f[n]=  0.0423015455573
all forces: n= 

s=  0 force(s,n)=  (0.0423015455573-0j)
s=  1 force(s,n)=  (0.110883739314-0j)
actual force: n=  46 MOL[i].f[n]=  0.0492347356032
all forces: n= 

s=  0 force(s,n)=  (0.0492347356032-0j)
s=  1 force(s,n)=  (0.023235705338-0j)
actual force: n=  47 MOL[i].f[n]=  -0.138792203922
all forces: n= 

s=  0 force(s,n)=  (-0.138792203922-0j)
s=  1 force(s,n)=  (-0.156816968837-0j)
actual force: n=  48 MOL[i].f[n]=  0.104205259033
all forces: n= 

s=  0 force(s,n)=  (0.104205259033-0j)
s=  1 force(s,n)=  (0.059727757714-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00918494160595
all forces: n= 

s=  0 force(s,n)=  (-0.00918494160595-0j)
s=  1 force(s,n)=  (-0.00685623819157-0j)
actual force: n=  50 MOL[i].f[n]=  0.0858628963705
all forces: n= 

s=  0 force(s,n)=  (0.0858628963705-0j)
s=  1 force(s,n)=  (0.0756163183902-0j)
actual force: n=  51 MOL[i].f[n]=  0.130864509981
all forces: n= 

s=  0 force(s,n)=  (0.130864509981-0j)
s=  1 force(s,n)=  (0.124544078931-0j)
actual force: n=  52 MOL[i].f[n]=  -0.03749161846
all forces: n= 

s=  0 force(s,n)=  (-0.03749161846-0j)
s=  1 force(s,n)=  (-0.018106296062-0j)
actual force: n=  53 MOL[i].f[n]=  -0.104970248295
all forces: n= 

s=  0 force(s,n)=  (-0.104970248295-0j)
s=  1 force(s,n)=  (-0.0745281332176-0j)
actual force: n=  54 MOL[i].f[n]=  -0.144744920729
all forces: n= 

s=  0 force(s,n)=  (-0.144744920729-0j)
s=  1 force(s,n)=  (-0.135429174272-0j)
actual force: n=  55 MOL[i].f[n]=  0.00698476841538
all forces: n= 

s=  0 force(s,n)=  (0.00698476841538-0j)
s=  1 force(s,n)=  (0.000129573263811-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0586603219968
all forces: n= 

s=  0 force(s,n)=  (-0.0586603219968-0j)
s=  1 force(s,n)=  (-0.0850518761394-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0321100177899
all forces: n= 

s=  0 force(s,n)=  (-0.0321100177899-0j)
s=  1 force(s,n)=  (-0.0324115539075-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0157693674671
all forces: n= 

s=  0 force(s,n)=  (-0.0157693674671-0j)
s=  1 force(s,n)=  (-0.0135153960813-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0834855223852
all forces: n= 

s=  0 force(s,n)=  (-0.0834855223852-0j)
s=  1 force(s,n)=  (-0.0836973635354-0j)
actual force: n=  60 MOL[i].f[n]=  -0.134760149596
all forces: n= 

s=  0 force(s,n)=  (-0.134760149596-0j)
s=  1 force(s,n)=  (-0.102042641952-0j)
actual force: n=  61 MOL[i].f[n]=  0.0119972185946
all forces: n= 

s=  0 force(s,n)=  (0.0119972185946-0j)
s=  1 force(s,n)=  (0.0209572857287-0j)
actual force: n=  62 MOL[i].f[n]=  0.11733963398
all forces: n= 

s=  0 force(s,n)=  (0.11733963398-0j)
s=  1 force(s,n)=  (0.11126097891-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0513112451946
all forces: n= 

s=  0 force(s,n)=  (-0.0513112451946-0j)
s=  1 force(s,n)=  (-0.0516987921555-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0184490904965
all forces: n= 

s=  0 force(s,n)=  (-0.0184490904965-0j)
s=  1 force(s,n)=  (-0.0167715251331-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00723032766016
all forces: n= 

s=  0 force(s,n)=  (-0.00723032766016-0j)
s=  1 force(s,n)=  (-0.00824889976272-0j)
actual force: n=  66 MOL[i].f[n]=  0.0517776517643
all forces: n= 

s=  0 force(s,n)=  (0.0517776517643-0j)
s=  1 force(s,n)=  (0.0306194810119-0j)
actual force: n=  67 MOL[i].f[n]=  0.00750745380996
all forces: n= 

s=  0 force(s,n)=  (0.00750745380996-0j)
s=  1 force(s,n)=  (0.00695976013507-0j)
actual force: n=  68 MOL[i].f[n]=  0.0253921456375
all forces: n= 

s=  0 force(s,n)=  (0.0253921456375-0j)
s=  1 force(s,n)=  (0.0427279293796-0j)
actual force: n=  69 MOL[i].f[n]=  0.0976093422004
all forces: n= 

s=  0 force(s,n)=  (0.0976093422004-0j)
s=  1 force(s,n)=  (0.0968615340936-0j)
actual force: n=  70 MOL[i].f[n]=  0.0120561942572
all forces: n= 

s=  0 force(s,n)=  (0.0120561942572-0j)
s=  1 force(s,n)=  (0.0127723705631-0j)
actual force: n=  71 MOL[i].f[n]=  0.0460302688116
all forces: n= 

s=  0 force(s,n)=  (0.0460302688116-0j)
s=  1 force(s,n)=  (0.0441987957267-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0028221311648
all forces: n= 

s=  0 force(s,n)=  (-0.0028221311648-0j)
s=  1 force(s,n)=  (-0.0025009202954-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00176059914225
all forces: n= 

s=  0 force(s,n)=  (-0.00176059914225-0j)
s=  1 force(s,n)=  (-0.00238606063439-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00375830101805
all forces: n= 

s=  0 force(s,n)=  (-0.00375830101805-0j)
s=  1 force(s,n)=  (-0.00285639222891-0j)
actual force: n=  75 MOL[i].f[n]=  0.00435601140237
all forces: n= 

s=  0 force(s,n)=  (0.00435601140237-0j)
s=  1 force(s,n)=  (0.00431014013819-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00360748948494
all forces: n= 

s=  0 force(s,n)=  (-0.00360748948494-0j)
s=  1 force(s,n)=  (-0.00437585793545-0j)
actual force: n=  77 MOL[i].f[n]=  -0.000162898246959
all forces: n= 

s=  0 force(s,n)=  (-0.000162898246959-0j)
s=  1 force(s,n)=  (0.000433185372984-0j)
half  5.01671691622 16.5114110041 0.0236656049363 -113.499960642
end  5.01671691622 16.7480670535 0.0236656049363 0.152349231935
Hopping probability matrix = 

    -0.78454486      1.7845449
     0.18302926     0.81697074
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.01671691622 18.3543270295 0.0236656049363
n= 0 D(0,1,n)=  2.6744617915
n= 1 D(0,1,n)=  1.27749253488
n= 2 D(0,1,n)=  3.67059129181
n= 3 D(0,1,n)=  3.21569899455
n= 4 D(0,1,n)=  0.594708207042
n= 5 D(0,1,n)=  2.48204575657
n= 6 D(0,1,n)=  -1.74037653888
n= 7 D(0,1,n)=  1.70226758866
n= 8 D(0,1,n)=  -0.208541560265
n= 9 D(0,1,n)=  2.02525522984
n= 10 D(0,1,n)=  6.33315409425
n= 11 D(0,1,n)=  2.82218501571
n= 12 D(0,1,n)=  -3.94162366804
n= 13 D(0,1,n)=  -5.97240557068
n= 14 D(0,1,n)=  -7.26205776307
n= 15 D(0,1,n)=  -1.47837044724
n= 16 D(0,1,n)=  -3.73489967453
n= 17 D(0,1,n)=  -1.40581668407
n= 18 D(0,1,n)=  -0.105895552488
n= 19 D(0,1,n)=  -0.0994451751406
n= 20 D(0,1,n)=  -0.098204986978
n= 21 D(0,1,n)=  -1.82949285279
n= 22 D(0,1,n)=  -1.7761825571
n= 23 D(0,1,n)=  -3.72037921582
n= 24 D(0,1,n)=  1.14181563794
n= 25 D(0,1,n)=  0.634226964188
n= 26 D(0,1,n)=  -0.374117477564
n= 27 D(0,1,n)=  0.285246416753
n= 28 D(0,1,n)=  1.80605865583
n= 29 D(0,1,n)=  3.08017903816
n= 30 D(0,1,n)=  0.547569997958
n= 31 D(0,1,n)=  -0.157785034879
n= 32 D(0,1,n)=  0.0442672530046
n= 33 D(0,1,n)=  -5.76792581177
n= 34 D(0,1,n)=  -4.51212633332
n= 35 D(0,1,n)=  3.93877109959
n= 36 D(0,1,n)=  -1.22258478053
n= 37 D(0,1,n)=  1.72084954258
n= 38 D(0,1,n)=  -0.706954488127
n= 39 D(0,1,n)=  10.1854995145
n= 40 D(0,1,n)=  2.54345203339
n= 41 D(0,1,n)=  -5.71434693639
n= 42 D(0,1,n)=  0.124017081499
n= 43 D(0,1,n)=  0.321498405137
n= 44 D(0,1,n)=  0.0837478276481
n= 45 D(0,1,n)=  -10.0070210545
n= 46 D(0,1,n)=  -2.66169817014
n= 47 D(0,1,n)=  7.49240182763
n= 48 D(0,1,n)=  7.00346521291
n= 49 D(0,1,n)=  4.5500910272
n= 50 D(0,1,n)=  -1.4754183838
n= 51 D(0,1,n)=  -0.858939269166
n= 52 D(0,1,n)=  -2.05007907996
n= 53 D(0,1,n)=  -0.970936291613
n= 54 D(0,1,n)=  -0.818951318371
n= 55 D(0,1,n)=  -2.24030337817
n= 56 D(0,1,n)=  -2.63700705143
n= 57 D(0,1,n)=  -0.502173603911
n= 58 D(0,1,n)=  0.768632990434
n= 59 D(0,1,n)=  -2.89480341888
n= 60 D(0,1,n)=  0.605652835209
n= 61 D(0,1,n)=  3.85529818592
n= 62 D(0,1,n)=  7.29673859087
n= 63 D(0,1,n)=  -0.154962828219
n= 64 D(0,1,n)=  -0.457278074011
n= 65 D(0,1,n)=  -0.259159359527
n= 66 D(0,1,n)=  -3.58695518463
n= 67 D(0,1,n)=  -2.50662348374
n= 68 D(0,1,n)=  -3.34583674863
n= 69 D(0,1,n)=  3.87410992013
n= 70 D(0,1,n)=  0.239467080784
n= 71 D(0,1,n)=  0.676416035082
n= 72 D(0,1,n)=  -0.0118723826623
n= 73 D(0,1,n)=  -0.109689773625
n= 74 D(0,1,n)=  -0.250966447917
n= 75 D(0,1,n)=  0.344352660502
n= 76 D(0,1,n)=  -0.0686810050114
n= 77 D(0,1,n)=  -0.262796922011
v=  [0.00016974083126330159, -0.00014361502626329144, 8.6519623276135337e-06, 0.00084912258112815212, 0.00058851707484918077, 0.00029723562106003659, -0.00054118722844396139, -3.516614752091643e-05, 4.6664016692891365e-05, -0.00067936345885302501, -1.4332832809216008e-05, 0.00026389442722606982, 0.00042700960581589517, -0.00037504754974290554, -0.00064315926523549375, 0.00022218251174665156, 5.3500663512685351e-06, -0.0003616229797018262, 0.00049732791352586497, -0.00032770314873924156, -0.00042136214358060085, 0.00072974749115479098, 0.00063360106632530681, -0.00084489590748215075, -0.00074374309078655465, -0.0014906665275208034, 0.00048893819136695577, -0.00034669767195096089, -0.00124057228453629, 0.00084638518434280335, -0.00019339228686588426, 0.00054304719332781519, -0.00031604350239692821, -0.00034083913500347976, -0.00058978083483608712, 0.00046507308222246786, -0.0028560072899339174, 0.0044983984441978745, 0.00027080531965226673, 0.00024937722765940528, 0.0003709024216085521, -0.00046986685353873767, 0.00051940921404214195, 0.00034073970203859821, -0.00012355462559829274, 0.00063200339563734614, -0.00045260322883318123, -0.00049979035468641019, -0.0014410659365400955, 0.00050950422719194042, -0.00031310278170680671, 0.00037444168593511924, -0.00010133077311253572, 0.00087177387314702772, -0.0001693912502356348, 0.0002792177047844836, -0.00013524667915458099, 0.0026146544227791555, -0.0015789059541432089, -0.00063314598817277678, 0.00042184982208795101, 0.00017937340833525513, 0.00030279914745776017, 2.4470650981952488e-05, -0.00050779065744108902, 0.00062648570854903832, -0.00028938982893354537, -0.00036856940369798342, -4.3538709989131881e-05, 0.001581283440571919, -0.00054011991271615898, 0.00075006759940524808, 4.4999315525235368e-05, 0.0012493440149186821, 0.00038115780804575587, -0.00031452798502194633, 0.00061262570599488939, 0.0014898350658775284]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999617
Pold_max = 1.9997219
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9997219
den_err = 1.9968027
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999899
Pold_max = 1.9999617
den_err = 1.9998884
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999976
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999930
Pold_max = 1.9999899
den_err = 1.9999976
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999955
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999931
Pold_max = 1.9999930
den_err = 1.9999955
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999833
Pold_max = 1.9999997
den_err = 0.39999909
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998947
Pold_max = 1.6008872
den_err = 0.31999561
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9295462
Pold_max = 1.4894556
den_err = 0.25597878
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6179853
Pold_max = 1.3898703
den_err = 0.19002958
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5811931
Pold_max = 1.3416298
den_err = 0.12456129
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5558875
Pold_max = 1.3237603
den_err = 0.10090476
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5387255
Pold_max = 1.3366981
den_err = 0.081295386
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5270482
Pold_max = 1.3768266
den_err = 0.065358179
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5190191
Pold_max = 1.4092063
den_err = 0.052495428
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5134266
Pold_max = 1.4327747
den_err = 0.042145235
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5094787
Pold_max = 1.4500236
den_err = 0.033828992
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5066546
Pold_max = 1.4627042
den_err = 0.027152096
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5046079
Pold_max = 1.4720591
den_err = 0.021793571
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5031049
Pold_max = 1.4789782
den_err = 0.017493996
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5019862
Pold_max = 1.4841041
den_err = 0.014044406
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5011415
Pold_max = 1.4879043
den_err = 0.011276794
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5004941
Pold_max = 1.4907207
den_err = 0.0090562325
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4999895
Pold_max = 1.4928048
den_err = 0.0072744355
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4995894
Pold_max = 1.4943427
den_err = 0.0058947237
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4992662
Pold_max = 1.4954720
den_err = 0.0049542698
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4990001
Pold_max = 1.4962955
den_err = 0.0041770332
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4987769
Pold_max = 1.4968896
den_err = 0.0035332644
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4985861
Pold_max = 1.4973117
den_err = 0.0029987535
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4984201
Pold_max = 1.4976048
den_err = 0.0025537990
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4982734
Pold_max = 1.4978010
den_err = 0.0021823648
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4981420
Pold_max = 1.4979248
den_err = 0.0018713912
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4980227
Pold_max = 1.4979946
den_err = 0.0016102351
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4979135
Pold_max = 1.4980240
den_err = 0.0013902144
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4978125
Pold_max = 1.4980238
den_err = 0.0012042389
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4977185
Pold_max = 1.4980017
den_err = 0.0010465108
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4976306
Pold_max = 1.4979639
den_err = 0.00091228181
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4975481
Pold_max = 1.4979148
den_err = 0.00079765712
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4974703
Pold_max = 1.4978580
den_err = 0.00069943574
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4973968
Pold_max = 1.4977960
den_err = 0.00061498174
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4973274
Pold_max = 1.4977308
den_err = 0.00054211975
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4972616
Pold_max = 1.4976640
den_err = 0.00047905021
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4971993
Pold_max = 1.4975967
den_err = 0.00042428074
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4971402
Pold_max = 1.4975297
den_err = 0.00037657038
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4970842
Pold_max = 1.4974636
den_err = 0.00033488432
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4970310
Pold_max = 1.4973989
den_err = 0.00029835713
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4969806
Pold_max = 1.4973360
den_err = 0.00026626275
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4969328
Pold_max = 1.4972750
den_err = 0.00023799019
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4968876
Pold_max = 1.4972161
den_err = 0.00021302354
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4968447
Pold_max = 1.4971595
den_err = 0.00019210552
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4968041
Pold_max = 1.4971051
den_err = 0.00017539009
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4967656
Pold_max = 1.4970530
den_err = 0.00015999203
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4967292
Pold_max = 1.4970032
den_err = 0.00014583848
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4966948
Pold_max = 1.4969557
den_err = 0.00013285298
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4966622
Pold_max = 1.4969104
den_err = 0.00012095800
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4966315
Pold_max = 1.4968673
den_err = 0.00011007669
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4966024
Pold_max = 1.4968263
den_err = 0.00010013420
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4965750
Pold_max = 1.4967873
den_err = 9.1058563e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4965491
Pold_max = 1.4967503
den_err = 8.2781254e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4965247
Pold_max = 1.4967153
den_err = 7.5237578e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4965017
Pold_max = 1.4966820
den_err = 6.9943323e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4964799
Pold_max = 1.4966506
den_err = 6.5728304e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4964595
Pold_max = 1.4966208
den_err = 6.1756991e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4964402
Pold_max = 1.4965926
den_err = 5.8017543e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4964221
Pold_max = 1.4965660
den_err = 5.4498240e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4964050
Pold_max = 1.4965408
den_err = 5.1187589e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4963889
Pold_max = 1.4965171
den_err = 4.8074398e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4963738
Pold_max = 1.4964947
den_err = 4.5147834e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4963595
Pold_max = 1.4964735
den_err = 4.2397463e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4963462
Pold_max = 1.4964536
den_err = 3.9813276e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4963336
Pold_max = 1.4964348
den_err = 3.7385704e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4963218
Pold_max = 1.4964170
den_err = 3.5105624e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4963107
Pold_max = 1.4964003
den_err = 3.2964363e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4963003
Pold_max = 1.4963846
den_err = 3.0953690e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4962905
Pold_max = 1.4963698
den_err = 2.9065807e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4962813
Pold_max = 1.4963559
den_err = 2.7293339e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4962727
Pold_max = 1.4963428
den_err = 2.5629320e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4962646
Pold_max = 1.4963305
den_err = 2.4067177e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4962570
Pold_max = 1.4963190
den_err = 2.2600715e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4962499
Pold_max = 1.4963081
den_err = 2.1224096e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4962432
Pold_max = 1.4962979
den_err = 1.9931828e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4962370
Pold_max = 1.4962883
den_err = 1.8718743e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4962311
Pold_max = 1.4962793
den_err = 1.7579984e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4962256
Pold_max = 1.4962708
den_err = 1.6523899e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4962205
Pold_max = 1.4962629
den_err = 1.5546614e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4962156
Pold_max = 1.4962554
den_err = 1.4627341e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4962111
Pold_max = 1.4962484
den_err = 1.3762615e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4962069
Pold_max = 1.4962419
den_err = 1.2949181e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4962029
Pold_max = 1.4962357
den_err = 1.2183982e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4961992
Pold_max = 1.4962300
den_err = 1.1464144e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4961957
Pold_max = 1.4962245
den_err = 1.0786969e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.4961925
Pold_max = 1.4962195
den_err = 1.0149919e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.4961895
Pold_max = 1.4962147
den_err = 9.5506072e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7880000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1360000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -505.42917
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 2.8240000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -505.67199
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7920000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.54
actual force: n=  0 MOL[i].f[n]=  0.176334499784
all forces: n= 

s=  0 force(s,n)=  (0.176334499784-0j)
s=  1 force(s,n)=  (0.170874212654-0j)
actual force: n=  1 MOL[i].f[n]=  0.0746566796268
all forces: n= 

s=  0 force(s,n)=  (0.0746566796268-0j)
s=  1 force(s,n)=  (0.0775431025935-0j)
actual force: n=  2 MOL[i].f[n]=  0.0523874752678
all forces: n= 

s=  0 force(s,n)=  (0.0523874752678-0j)
s=  1 force(s,n)=  (0.0699879424997-0j)
actual force: n=  3 MOL[i].f[n]=  -0.00859119665658
all forces: n= 

s=  0 force(s,n)=  (-0.00859119665658-0j)
s=  1 force(s,n)=  (0.0273445582455-0j)
actual force: n=  4 MOL[i].f[n]=  0.0460595127977
all forces: n= 

s=  0 force(s,n)=  (0.0460595127977-0j)
s=  1 force(s,n)=  (0.0484222926049-0j)
actual force: n=  5 MOL[i].f[n]=  0.079187788283
all forces: n= 

s=  0 force(s,n)=  (0.079187788283-0j)
s=  1 force(s,n)=  (0.0856569767063-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0560767673086
all forces: n= 

s=  0 force(s,n)=  (-0.0560767673086-0j)
s=  1 force(s,n)=  (-0.118712963081-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0885749645096
all forces: n= 

s=  0 force(s,n)=  (-0.0885749645096-0j)
s=  1 force(s,n)=  (-0.0752268853009-0j)
actual force: n=  8 MOL[i].f[n]=  0.108003649864
all forces: n= 

s=  0 force(s,n)=  (0.108003649864-0j)
s=  1 force(s,n)=  (0.101679772916-0j)
actual force: n=  9 MOL[i].f[n]=  -0.14667061563
all forces: n= 

s=  0 force(s,n)=  (-0.14667061563-0j)
s=  1 force(s,n)=  (-0.136560704039-0j)
actual force: n=  10 MOL[i].f[n]=  0.0507470538451
all forces: n= 

s=  0 force(s,n)=  (0.0507470538451-0j)
s=  1 force(s,n)=  (0.0375019238409-0j)
actual force: n=  11 MOL[i].f[n]=  0.0957852597605
all forces: n= 

s=  0 force(s,n)=  (0.0957852597605-0j)
s=  1 force(s,n)=  (0.0819808166522-0j)
actual force: n=  12 MOL[i].f[n]=  0.110628943956
all forces: n= 

s=  0 force(s,n)=  (0.110628943956-0j)
s=  1 force(s,n)=  (0.0889590876967-0j)
actual force: n=  13 MOL[i].f[n]=  0.0186527167882
all forces: n= 

s=  0 force(s,n)=  (0.0186527167882-0j)
s=  1 force(s,n)=  (0.00810153555099-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0577745030858
all forces: n= 

s=  0 force(s,n)=  (-0.0577745030858-0j)
s=  1 force(s,n)=  (-0.0539826326499-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0992587838436
all forces: n= 

s=  0 force(s,n)=  (-0.0992587838436-0j)
s=  1 force(s,n)=  (-0.0832768552432-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0735215355984
all forces: n= 

s=  0 force(s,n)=  (-0.0735215355984-0j)
s=  1 force(s,n)=  (-0.0681294579954-0j)
actual force: n=  17 MOL[i].f[n]=  -0.064805440234
all forces: n= 

s=  0 force(s,n)=  (-0.064805440234-0j)
s=  1 force(s,n)=  (-0.0762180575551-0j)
actual force: n=  18 MOL[i].f[n]=  -0.151258169057
all forces: n= 

s=  0 force(s,n)=  (-0.151258169057-0j)
s=  1 force(s,n)=  (-0.151404195886-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0472870591821
all forces: n= 

s=  0 force(s,n)=  (-0.0472870591821-0j)
s=  1 force(s,n)=  (-0.0467014154132-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0171804390931
all forces: n= 

s=  0 force(s,n)=  (-0.0171804390931-0j)
s=  1 force(s,n)=  (-0.0166603547777-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0190132964826
all forces: n= 

s=  0 force(s,n)=  (-0.0190132964826-0j)
s=  1 force(s,n)=  (-0.0200617614845-0j)
actual force: n=  22 MOL[i].f[n]=  -0.025796795927
all forces: n= 

s=  0 force(s,n)=  (-0.025796795927-0j)
s=  1 force(s,n)=  (-0.0257448081771-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0705445595445
all forces: n= 

s=  0 force(s,n)=  (-0.0705445595445-0j)
s=  1 force(s,n)=  (-0.0700273407671-0j)
actual force: n=  24 MOL[i].f[n]=  0.0589256831478
all forces: n= 

s=  0 force(s,n)=  (0.0589256831478-0j)
s=  1 force(s,n)=  (0.0591926604899-0j)
actual force: n=  25 MOL[i].f[n]=  0.0218907376802
all forces: n= 

s=  0 force(s,n)=  (0.0218907376802-0j)
s=  1 force(s,n)=  (0.0223109805736-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00316220530353
all forces: n= 

s=  0 force(s,n)=  (-0.00316220530353-0j)
s=  1 force(s,n)=  (-0.00197878534457-0j)
actual force: n=  27 MOL[i].f[n]=  0.0188591190368
all forces: n= 

s=  0 force(s,n)=  (0.0188591190368-0j)
s=  1 force(s,n)=  (0.018494259314-0j)
actual force: n=  28 MOL[i].f[n]=  0.0241141525565
all forces: n= 

s=  0 force(s,n)=  (0.0241141525565-0j)
s=  1 force(s,n)=  (0.0249879133677-0j)
actual force: n=  29 MOL[i].f[n]=  0.0556781077921
all forces: n= 

s=  0 force(s,n)=  (0.0556781077921-0j)
s=  1 force(s,n)=  (0.0550164978086-0j)
actual force: n=  30 MOL[i].f[n]=  0.0286190984407
all forces: n= 

s=  0 force(s,n)=  (0.0286190984407-0j)
s=  1 force(s,n)=  (0.0292167604158-0j)
actual force: n=  31 MOL[i].f[n]=  -0.000943548364611
all forces: n= 

s=  0 force(s,n)=  (-0.000943548364611-0j)
s=  1 force(s,n)=  (-0.0018189601627-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0305196883746
all forces: n= 

s=  0 force(s,n)=  (-0.0305196883746-0j)
s=  1 force(s,n)=  (-0.0305476566255-0j)
actual force: n=  33 MOL[i].f[n]=  0.0293871440828
all forces: n= 

s=  0 force(s,n)=  (0.0293871440828-0j)
s=  1 force(s,n)=  (0.121486330227-0j)
actual force: n=  34 MOL[i].f[n]=  0.020705319129
all forces: n= 

s=  0 force(s,n)=  (0.020705319129-0j)
s=  1 force(s,n)=  (-0.0327161603-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0823693864442
all forces: n= 

s=  0 force(s,n)=  (-0.0823693864442-0j)
s=  1 force(s,n)=  (0.0255624337243-0j)
actual force: n=  36 MOL[i].f[n]=  0.0737952520146
all forces: n= 

s=  0 force(s,n)=  (0.0737952520146-0j)
s=  1 force(s,n)=  (0.0624428501022-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0946172282319
all forces: n= 

s=  0 force(s,n)=  (-0.0946172282319-0j)
s=  1 force(s,n)=  (-0.0978688682822-0j)
actual force: n=  38 MOL[i].f[n]=  -0.00919425380141
all forces: n= 

s=  0 force(s,n)=  (-0.00919425380141-0j)
s=  1 force(s,n)=  (-0.0132188947136-0j)
actual force: n=  39 MOL[i].f[n]=  0.0008044441965
all forces: n= 

s=  0 force(s,n)=  (0.0008044441965-0j)
s=  1 force(s,n)=  (-0.0984970629345-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0372162071896
all forces: n= 

s=  0 force(s,n)=  (-0.0372162071896-0j)
s=  1 force(s,n)=  (0.0169862204456-0j)
actual force: n=  41 MOL[i].f[n]=  0.071460815541
all forces: n= 

s=  0 force(s,n)=  (0.071460815541-0j)
s=  1 force(s,n)=  (-0.0146545299677-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0812549724599
all forces: n= 

s=  0 force(s,n)=  (-0.0812549724599-0j)
s=  1 force(s,n)=  (-0.0730110451755-0j)
actual force: n=  43 MOL[i].f[n]=  0.107879407732
all forces: n= 

s=  0 force(s,n)=  (0.107879407732-0j)
s=  1 force(s,n)=  (0.108523844509-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00465331290904
all forces: n= 

s=  0 force(s,n)=  (-0.00465331290904-0j)
s=  1 force(s,n)=  (-0.00313645097282-0j)
actual force: n=  45 MOL[i].f[n]=  0.0100923425765
all forces: n= 

s=  0 force(s,n)=  (0.0100923425765-0j)
s=  1 force(s,n)=  (0.0872768437377-0j)
actual force: n=  46 MOL[i].f[n]=  0.0601399135203
all forces: n= 

s=  0 force(s,n)=  (0.0601399135203-0j)
s=  1 force(s,n)=  (0.0302144071009-0j)
actual force: n=  47 MOL[i].f[n]=  -0.119328007371
all forces: n= 

s=  0 force(s,n)=  (-0.119328007371-0j)
s=  1 force(s,n)=  (-0.141150409248-0j)
actual force: n=  48 MOL[i].f[n]=  0.158171208353
all forces: n= 

s=  0 force(s,n)=  (0.158171208353-0j)
s=  1 force(s,n)=  (0.10432594655-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0112340752698
all forces: n= 

s=  0 force(s,n)=  (-0.0112340752698-0j)
s=  1 force(s,n)=  (-0.00830435474316-0j)
actual force: n=  50 MOL[i].f[n]=  0.0954859765918
all forces: n= 

s=  0 force(s,n)=  (0.0954859765918-0j)
s=  1 force(s,n)=  (0.0845368244754-0j)
actual force: n=  51 MOL[i].f[n]=  0.125306233806
all forces: n= 

s=  0 force(s,n)=  (0.125306233806-0j)
s=  1 force(s,n)=  (0.118084517639-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0498376050082
all forces: n= 

s=  0 force(s,n)=  (-0.0498376050082-0j)
s=  1 force(s,n)=  (-0.0274851071983-0j)
actual force: n=  53 MOL[i].f[n]=  -0.135838096057
all forces: n= 

s=  0 force(s,n)=  (-0.135838096057-0j)
s=  1 force(s,n)=  (-0.101157180202-0j)
actual force: n=  54 MOL[i].f[n]=  -0.141577986272
all forces: n= 

s=  0 force(s,n)=  (-0.141577986272-0j)
s=  1 force(s,n)=  (-0.131213618292-0j)
actual force: n=  55 MOL[i].f[n]=  0.00560605969493
all forces: n= 

s=  0 force(s,n)=  (0.00560605969493-0j)
s=  1 force(s,n)=  (-0.00176217847752-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0460479960682
all forces: n= 

s=  0 force(s,n)=  (-0.0460479960682-0j)
s=  1 force(s,n)=  (-0.0769437611602-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0359777237336
all forces: n= 

s=  0 force(s,n)=  (-0.0359777237336-0j)
s=  1 force(s,n)=  (-0.0363186990093-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0127675379569
all forces: n= 

s=  0 force(s,n)=  (-0.0127675379569-0j)
s=  1 force(s,n)=  (-0.0102842148242-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0961189075777
all forces: n= 

s=  0 force(s,n)=  (-0.0961189075777-0j)
s=  1 force(s,n)=  (-0.0962529914364-0j)
actual force: n=  60 MOL[i].f[n]=  -0.156131995186
all forces: n= 

s=  0 force(s,n)=  (-0.156131995186-0j)
s=  1 force(s,n)=  (-0.116945159996-0j)
actual force: n=  61 MOL[i].f[n]=  0.0109933317122
all forces: n= 

s=  0 force(s,n)=  (0.0109933317122-0j)
s=  1 force(s,n)=  (0.0211262327511-0j)
actual force: n=  62 MOL[i].f[n]=  0.124071772801
all forces: n= 

s=  0 force(s,n)=  (0.124071772801-0j)
s=  1 force(s,n)=  (0.117366095167-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0458346665458
all forces: n= 

s=  0 force(s,n)=  (-0.0458346665458-0j)
s=  1 force(s,n)=  (-0.0461386777904-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0166241280691
all forces: n= 

s=  0 force(s,n)=  (-0.0166241280691-0j)
s=  1 force(s,n)=  (-0.0145419926291-0j)
actual force: n=  65 MOL[i].f[n]=  -0.006201316634
all forces: n= 

s=  0 force(s,n)=  (-0.006201316634-0j)
s=  1 force(s,n)=  (-0.00725693358806-0j)
actual force: n=  66 MOL[i].f[n]=  0.0594077875463
all forces: n= 

s=  0 force(s,n)=  (0.0594077875463-0j)
s=  1 force(s,n)=  (0.033816839582-0j)
actual force: n=  67 MOL[i].f[n]=  0.018112060927
all forces: n= 

s=  0 force(s,n)=  (0.018112060927-0j)
s=  1 force(s,n)=  (0.0165110760348-0j)
actual force: n=  68 MOL[i].f[n]=  0.044291833142
all forces: n= 

s=  0 force(s,n)=  (0.044291833142-0j)
s=  1 force(s,n)=  (0.064303918168-0j)
actual force: n=  69 MOL[i].f[n]=  0.0800016761366
all forces: n= 

s=  0 force(s,n)=  (0.0800016761366-0j)
s=  1 force(s,n)=  (0.0790375762477-0j)
actual force: n=  70 MOL[i].f[n]=  0.0112072196863
all forces: n= 

s=  0 force(s,n)=  (0.0112072196863-0j)
s=  1 force(s,n)=  (0.0120427410122-0j)
actual force: n=  71 MOL[i].f[n]=  0.0408917653535
all forces: n= 

s=  0 force(s,n)=  (0.0408917653535-0j)
s=  1 force(s,n)=  (0.0389600223879-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00440020579566
all forces: n= 

s=  0 force(s,n)=  (-0.00440020579566-0j)
s=  1 force(s,n)=  (-0.00402417794664-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00502839613912
all forces: n= 

s=  0 force(s,n)=  (-0.00502839613912-0j)
s=  1 force(s,n)=  (-0.00563263183911-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0088913946813
all forces: n= 

s=  0 force(s,n)=  (-0.0088913946813-0j)
s=  1 force(s,n)=  (-0.00789758515281-0j)
actual force: n=  75 MOL[i].f[n]=  0.0157129458936
all forces: n= 

s=  0 force(s,n)=  (0.0157129458936-0j)
s=  1 force(s,n)=  (0.015612477978-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00731508424911
all forces: n= 

s=  0 force(s,n)=  (-0.00731508424911-0j)
s=  1 force(s,n)=  (-0.00805523504216-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0146149372172
all forces: n= 

s=  0 force(s,n)=  (-0.0146149372172-0j)
s=  1 force(s,n)=  (-0.0139677363434-0j)
half  5.03369936784 18.5909830789 -0.00859119665658 -113.492864465
end  5.03369936784 18.5050711123 -0.00859119665658 0.14580065923
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.03369936784 18.5050711123 -0.00859119665658
n= 0 D(0,1,n)=  -2.09526579871
n= 1 D(0,1,n)=  -0.482975515248
n= 2 D(0,1,n)=  -1.90547291881
n= 3 D(0,1,n)=  4.57672603605
n= 4 D(0,1,n)=  1.71856848027
n= 5 D(0,1,n)=  4.15305717616
n= 6 D(0,1,n)=  -1.31527013259
n= 7 D(0,1,n)=  0.129291498065
n= 8 D(0,1,n)=  -0.841548509687
n= 9 D(0,1,n)=  0.672537026065
n= 10 D(0,1,n)=  7.87436759186
n= 11 D(0,1,n)=  2.193237763
n= 12 D(0,1,n)=  0.239754086256
n= 13 D(0,1,n)=  -2.62221529672
n= 14 D(0,1,n)=  -5.78415849292
n= 15 D(0,1,n)=  1.69620265276
n= 16 D(0,1,n)=  -4.22876420438
n= 17 D(0,1,n)=  2.68947889224
n= 18 D(0,1,n)=  0.378172204489
n= 19 D(0,1,n)=  0.200297080433
n= 20 D(0,1,n)=  0.229279609695
n= 21 D(0,1,n)=  -2.23774237296
n= 22 D(0,1,n)=  -2.36173220034
n= 23 D(0,1,n)=  -3.68905732347
n= 24 D(0,1,n)=  -1.59810885899
n= 25 D(0,1,n)=  -0.706477053938
n= 26 D(0,1,n)=  0.823587495072
n= 27 D(0,1,n)=  0.322670289278
n= 28 D(0,1,n)=  1.15130577017
n= 29 D(0,1,n)=  2.19321955531
n= 30 D(0,1,n)=  0.514569359347
n= 31 D(0,1,n)=  -0.0747244306773
n= 32 D(0,1,n)=  0.313393038148
n= 33 D(0,1,n)=  -3.59919429548
n= 34 D(0,1,n)=  -6.1967540635
n= 35 D(0,1,n)=  6.58729006013
n= 36 D(0,1,n)=  -0.514475664915
n= 37 D(0,1,n)=  1.25696524254
n= 38 D(0,1,n)=  -0.410905104327
n= 39 D(0,1,n)=  2.11136567456
n= 40 D(0,1,n)=  6.83667762852
n= 41 D(0,1,n)=  -11.6957576042
n= 42 D(0,1,n)=  0.290525843386
n= 43 D(0,1,n)=  -0.366294198926
n= 44 D(0,1,n)=  -0.0288726696957
n= 45 D(0,1,n)=  2.29641237709
n= 46 D(0,1,n)=  -1.35977700365
n= 47 D(0,1,n)=  4.26450198656
n= 48 D(0,1,n)=  -0.626884585041
n= 49 D(0,1,n)=  3.69525209223
n= 50 D(0,1,n)=  2.98446618568
n= 51 D(0,1,n)=  0.00843610633948
n= 52 D(0,1,n)=  0.948951174303
n= 53 D(0,1,n)=  0.742072802448
n= 54 D(0,1,n)=  -2.53129963061
n= 55 D(0,1,n)=  -6.69118955228
n= 56 D(0,1,n)=  -4.91571160769
n= 57 D(0,1,n)=  -1.4282148115
n= 58 D(0,1,n)=  -0.339566959605
n= 59 D(0,1,n)=  -3.21668960814
n= 60 D(0,1,n)=  1.95902076679
n= 61 D(0,1,n)=  -1.42389675439
n= 62 D(0,1,n)=  3.30511966572
n= 63 D(0,1,n)=  -0.542362765406
n= 64 D(0,1,n)=  0.282695905062
n= 65 D(0,1,n)=  -0.41993354601
n= 66 D(0,1,n)=  -0.101590428317
n= 67 D(0,1,n)=  3.05289296555
n= 68 D(0,1,n)=  1.80011654269
n= 69 D(0,1,n)=  1.36535617755
n= 70 D(0,1,n)=  0.030608340436
n= 71 D(0,1,n)=  1.05707581947
n= 72 D(0,1,n)=  0.0442627031708
n= 73 D(0,1,n)=  -0.119033242617
n= 74 D(0,1,n)=  -0.159928507752
n= 75 D(0,1,n)=  0.114398041389
n= 76 D(0,1,n)=  -0.204473293172
n= 77 D(0,1,n)=  -0.267860699658
v=  [0.00033081849451851661, -7.5417801582736114e-05, 5.650676164554245e-05, 0.00084127471310626114, 0.00063059142048902197, 0.00036957191322426543, -0.00059241211439682129, -0.00011607741742911729, 0.00014532296071349015, -0.00081334382039791324, 3.2023477841800445e-05, 0.00035139214228158437, 0.00052806669789173095, -0.00035800870574301686, -0.00069593499524986987, 0.0001315118093106542, -6.1810229380148088e-05, -0.00042082131520581695, -0.0011491268983424821, -0.00084242580216733641, -0.00060837231824637926, 0.00052278654697290124, 0.00035280129828835536, -0.0016127779348629413, -0.00010233327360882704, -0.0012523844524852561, 0.00045451738506883005, -0.00014141495909382064, -0.00097808819684497717, 0.0014524449367624699, 0.0001181284239353759, 0.00053277660923419206, -0.00064825225577788172, -0.00031781986636638141, -0.00057356213383190629, 0.00040055224859922197, -0.0020527412678066725, 0.0034684838836845514, 0.00017072528095233449, 0.00025000735752199357, 0.00034175056294082041, -0.00041389082179750145, -0.00036505634063895194, 0.0015150139317791614, -0.00017420623323040029, 0.00064122252723658164, -0.00039766674873368911, -0.00060879384868077089, -0.0012965800380516409, 0.00049924214804398875, -0.00022587845520280565, 0.00048890615747965572, -0.00014685632237723171, 0.00074768877850708035, -0.00029871960756229889, 0.00028433871625323996, -0.00017731050451692915, 0.0022230346066023114, -0.0017178814186488004, -0.0016794064240866313, 0.00027922669969939807, 0.00018941557357099456, 0.00041613596619300862, -0.0004744426160192077, -0.0006887453511493411, 0.00055898398169595845, -0.0002351221297092883, -0.0003520244368625992, -3.0791005958311685e-06, 0.0024521067848853645, -0.00041812861204666084, 0.0011951770718516309, -2.8972050438521865e-06, 0.0011946096024180921, 0.00028437441017351272, -0.00014349156737605498, 0.00053300054765615355, 0.0013307505426651981]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999629
Pold_max = 1.9997433
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9997433
den_err = 1.9969173
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999898
Pold_max = 1.9999629
den_err = 1.9998898
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999976
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999930
Pold_max = 1.9999898
den_err = 1.9999976
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999931
Pold_max = 1.9999930
den_err = 1.9999956
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999831
Pold_max = 1.9999997
den_err = 0.39999911
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998930
Pold_max = 1.6008662
den_err = 0.31999553
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9298255
Pold_max = 1.4904399
den_err = 0.25597840
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6212898
Pold_max = 1.3876032
den_err = 0.19008807
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5839188
Pold_max = 1.3380306
den_err = 0.12499678
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5583259
Pold_max = 1.3268580
den_err = 0.10121082
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5410685
Pold_max = 1.3411408
den_err = 0.081519762
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5294070
Pold_max = 1.3780240
den_err = 0.065525842
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5214516
Pold_max = 1.4106329
den_err = 0.052622026
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5159589
Pold_max = 1.4343877
den_err = 0.042241426
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5121190
Pold_max = 1.4518005
den_err = 0.033902371
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5094013
Pold_max = 1.4646322
den_err = 0.027208224
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5074545
Pold_max = 1.4741295
den_err = 0.021836583
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5060426
Pold_max = 1.4811839
den_err = 0.017527005
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5050056
Pold_max = 1.4864380
den_err = 0.014069768
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5042335
Pold_max = 1.4903589
den_err = 0.011296304
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5036497
Pold_max = 1.4932883
den_err = 0.0090712606
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5032010
Pold_max = 1.4954773
den_err = 0.0072860313
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5028495
Pold_max = 1.4971118
den_err = 0.0058535032
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5025687
Pold_max = 1.4983296
den_err = 0.0047937456
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5023394
Pold_max = 1.4992336
den_err = 0.0040409366
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5021480
Pold_max = 1.4999006
den_err = 0.0034176183
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5019848
Pold_max = 1.5003884
den_err = 0.0029002662
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5018426
Pold_max = 1.5007403
den_err = 0.0024697419
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5017166
Pold_max = 1.5009892
den_err = 0.0021104719
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5016029
Pold_max = 1.5011599
den_err = 0.0018097772
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5014989
Pold_max = 1.5012712
den_err = 0.0015573280
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5014028
Pold_max = 1.5013376
den_err = 0.0013447007
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5013130
Pold_max = 1.5013698
den_err = 0.0011650184
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5012286
Pold_max = 1.5013764
den_err = 0.0010126598
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5011489
Pold_max = 1.5013637
den_err = 0.00088302298
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5010732
Pold_max = 1.5013367
den_err = 0.00077233449
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5010012
Pold_max = 1.5012991
den_err = 0.00067749441
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5009326
Pold_max = 1.5012539
den_err = 0.00059595105
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5008671
Pold_max = 1.5012034
den_err = 0.00052559947
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5008046
Pold_max = 1.5011492
den_err = 0.00046469914
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5007449
Pold_max = 1.5010928
den_err = 0.00041180726
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5006878
Pold_max = 1.5010352
den_err = 0.00036572463
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5006333
Pold_max = 1.5009771
den_err = 0.00032545173
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5005812
Pold_max = 1.5009193
den_err = 0.00029015297
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5005316
Pold_max = 1.5008621
den_err = 0.00025912771
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5004842
Pold_max = 1.5008059
den_err = 0.00023178651
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5004390
Pold_max = 1.5007510
den_err = 0.00020763192
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5003960
Pold_max = 1.5006977
den_err = 0.00018624268
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5003550
Pold_max = 1.5006459
den_err = 0.00016726084
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5003161
Pold_max = 1.5005960
den_err = 0.00015038119
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5002790
Pold_max = 1.5005478
den_err = 0.00013639118
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5002437
Pold_max = 1.5005014
den_err = 0.00012445583
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5002103
Pold_max = 1.5004569
den_err = 0.00011349548
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5001785
Pold_max = 1.5004143
den_err = 0.00010344605
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5001484
Pold_max = 1.5003735
den_err = 9.4244023e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5001198
Pold_max = 1.5003345
den_err = 8.5827476e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5000927
Pold_max = 1.5002973
den_err = 7.8136820e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5000670
Pold_max = 1.5002618
den_err = 7.2862444e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5000427
Pold_max = 1.5002280
den_err = 6.8366335e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5000197
Pold_max = 1.5001958
den_err = 6.4134757e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4999980
Pold_max = 1.5001652
den_err = 6.0154848e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4999774
Pold_max = 1.5001361
den_err = 5.6413837e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4999580
Pold_max = 1.5001085
den_err = 5.2899165e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4999396
Pold_max = 1.5000823
den_err = 4.9598578e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4999222
Pold_max = 1.5000574
den_err = 4.6500197e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4999059
Pold_max = 1.5000338
den_err = 4.3592568e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4998904
Pold_max = 1.5000115
den_err = 4.0864693e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4998758
Pold_max = 1.4999904
den_err = 3.8306055e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4998620
Pold_max = 1.4999704
den_err = 3.5906625e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4998491
Pold_max = 1.4999515
den_err = 3.3656865e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4998368
Pold_max = 1.4999336
den_err = 3.1547729e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4998253
Pold_max = 1.4999167
den_err = 2.9570648e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4998144
Pold_max = 1.4999007
den_err = 2.7717523e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4998042
Pold_max = 1.4998856
den_err = 2.5980710e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4997945
Pold_max = 1.4998714
den_err = 2.4352999e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4997854
Pold_max = 1.4998579
den_err = 2.2827602e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4997769
Pold_max = 1.4998453
den_err = 2.1398131e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4997688
Pold_max = 1.4998333
den_err = 2.0058581e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4997613
Pold_max = 1.4998220
den_err = 1.8803308e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4997541
Pold_max = 1.4998114
den_err = 1.7627014e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4997474
Pold_max = 1.4998014
den_err = 1.6524724e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4997411
Pold_max = 1.4997919
den_err = 1.5491774e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4997352
Pold_max = 1.4997830
den_err = 1.4523787e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4997296
Pold_max = 1.4997746
den_err = 1.3616661e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4997244
Pold_max = 1.4997667
den_err = 1.2766550e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4997194
Pold_max = 1.4997593
den_err = 1.1969850e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4997148
Pold_max = 1.4997523
den_err = 1.1223187e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4997105
Pold_max = 1.4997458
den_err = 1.0523395e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4997064
Pold_max = 1.4997396
den_err = 9.8675137e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1670000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -504.99912
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 2.7770000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -505.23650
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 2.8080000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.492
actual force: n=  0 MOL[i].f[n]=  0.160586737404
all forces: n= 

s=  0 force(s,n)=  (0.160586737404-0j)
s=  1 force(s,n)=  (0.155906410291-0j)
actual force: n=  1 MOL[i].f[n]=  0.0698209722578
all forces: n= 

s=  0 force(s,n)=  (0.0698209722578-0j)
s=  1 force(s,n)=  (0.071263221655-0j)
actual force: n=  2 MOL[i].f[n]=  0.0483269308384
all forces: n= 

s=  0 force(s,n)=  (0.0483269308384-0j)
s=  1 force(s,n)=  (0.0608384259541-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0398323931856
all forces: n= 

s=  0 force(s,n)=  (-0.0398323931856-0j)
s=  1 force(s,n)=  (-0.01149399367-0j)
actual force: n=  4 MOL[i].f[n]=  0.0280807836703
all forces: n= 

s=  0 force(s,n)=  (0.0280807836703-0j)
s=  1 force(s,n)=  (0.0298376389942-0j)
actual force: n=  5 MOL[i].f[n]=  0.0505642300764
all forces: n= 

s=  0 force(s,n)=  (0.0505642300764-0j)
s=  1 force(s,n)=  (0.0571951707668-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0281657122761
all forces: n= 

s=  0 force(s,n)=  (-0.0281657122761-0j)
s=  1 force(s,n)=  (-0.0823282662-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0818197249788
all forces: n= 

s=  0 force(s,n)=  (-0.0818197249788-0j)
s=  1 force(s,n)=  (-0.0716247182159-0j)
actual force: n=  8 MOL[i].f[n]=  0.1094579966
all forces: n= 

s=  0 force(s,n)=  (0.1094579966-0j)
s=  1 force(s,n)=  (0.102597218873-0j)
actual force: n=  9 MOL[i].f[n]=  -0.119226568096
all forces: n= 

s=  0 force(s,n)=  (-0.119226568096-0j)
s=  1 force(s,n)=  (-0.110293677973-0j)
actual force: n=  10 MOL[i].f[n]=  0.0478706513629
all forces: n= 

s=  0 force(s,n)=  (0.0478706513629-0j)
s=  1 force(s,n)=  (0.0370176993769-0j)
actual force: n=  11 MOL[i].f[n]=  0.0703057688553
all forces: n= 

s=  0 force(s,n)=  (0.0703057688553-0j)
s=  1 force(s,n)=  (0.0585065703429-0j)
actual force: n=  12 MOL[i].f[n]=  0.0926745897483
all forces: n= 

s=  0 force(s,n)=  (0.0926745897483-0j)
s=  1 force(s,n)=  (0.0740309178204-0j)
actual force: n=  13 MOL[i].f[n]=  0.030829749994
all forces: n= 

s=  0 force(s,n)=  (0.030829749994-0j)
s=  1 force(s,n)=  (0.0216114470389-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0100642001928
all forces: n= 

s=  0 force(s,n)=  (-0.0100642001928-0j)
s=  1 force(s,n)=  (-0.00712453630113-0j)
actual force: n=  15 MOL[i].f[n]=  -0.101712421514
all forces: n= 

s=  0 force(s,n)=  (-0.101712421514-0j)
s=  1 force(s,n)=  (-0.0873391785447-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0737203031587
all forces: n= 

s=  0 force(s,n)=  (-0.0737203031587-0j)
s=  1 force(s,n)=  (-0.068360655536-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0614865201532
all forces: n= 

s=  0 force(s,n)=  (-0.0614865201532-0j)
s=  1 force(s,n)=  (-0.0693982737459-0j)
actual force: n=  18 MOL[i].f[n]=  -0.140477812275
all forces: n= 

s=  0 force(s,n)=  (-0.140477812275-0j)
s=  1 force(s,n)=  (-0.140715820679-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0435211225467
all forces: n= 

s=  0 force(s,n)=  (-0.0435211225467-0j)
s=  1 force(s,n)=  (-0.0429887089301-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0151639773153
all forces: n= 

s=  0 force(s,n)=  (-0.0151639773153-0j)
s=  1 force(s,n)=  (-0.0146765480012-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0141602123938
all forces: n= 

s=  0 force(s,n)=  (-0.0141602123938-0j)
s=  1 force(s,n)=  (-0.0151717766385-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0181645649896
all forces: n= 

s=  0 force(s,n)=  (-0.0181645649896-0j)
s=  1 force(s,n)=  (-0.0180539475534-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0514355072759
all forces: n= 

s=  0 force(s,n)=  (-0.0514355072759-0j)
s=  1 force(s,n)=  (-0.0510859107143-0j)
actual force: n=  24 MOL[i].f[n]=  0.0582897391953
all forces: n= 

s=  0 force(s,n)=  (0.0582897391953-0j)
s=  1 force(s,n)=  (0.0586496928496-0j)
actual force: n=  25 MOL[i].f[n]=  0.023402578231
all forces: n= 

s=  0 force(s,n)=  (0.023402578231-0j)
s=  1 force(s,n)=  (0.023819933988-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00374270193021
all forces: n= 

s=  0 force(s,n)=  (-0.00374270193021-0j)
s=  1 force(s,n)=  (-0.00263214353396-0j)
actual force: n=  27 MOL[i].f[n]=  0.0161690882865
all forces: n= 

s=  0 force(s,n)=  (0.0161690882865-0j)
s=  1 force(s,n)=  (0.0158774521541-0j)
actual force: n=  28 MOL[i].f[n]=  0.0180122240952
all forces: n= 

s=  0 force(s,n)=  (0.0180122240952-0j)
s=  1 force(s,n)=  (0.0187760489457-0j)
actual force: n=  29 MOL[i].f[n]=  0.0402298928936
all forces: n= 

s=  0 force(s,n)=  (0.0402298928936-0j)
s=  1 force(s,n)=  (0.0396970489152-0j)
actual force: n=  30 MOL[i].f[n]=  0.0276692855188
all forces: n= 

s=  0 force(s,n)=  (0.0276692855188-0j)
s=  1 force(s,n)=  (0.0281239676542-0j)
actual force: n=  31 MOL[i].f[n]=  -0.000803131223311
all forces: n= 

s=  0 force(s,n)=  (-0.000803131223311-0j)
s=  1 force(s,n)=  (-0.00146225075915-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0286828420098
all forces: n= 

s=  0 force(s,n)=  (-0.0286828420098-0j)
s=  1 force(s,n)=  (-0.0287128698556-0j)
actual force: n=  33 MOL[i].f[n]=  0.00237753864578
all forces: n= 

s=  0 force(s,n)=  (0.00237753864578-0j)
s=  1 force(s,n)=  (0.0941727905411-0j)
actual force: n=  34 MOL[i].f[n]=  0.0660593885947
all forces: n= 

s=  0 force(s,n)=  (0.0660593885947-0j)
s=  1 force(s,n)=  (0.0149418924435-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0987495235969
all forces: n= 

s=  0 force(s,n)=  (-0.0987495235969-0j)
s=  1 force(s,n)=  (0.0121272301399-0j)
actual force: n=  36 MOL[i].f[n]=  0.096013494851
all forces: n= 

s=  0 force(s,n)=  (0.096013494851-0j)
s=  1 force(s,n)=  (0.0844938119689-0j)
actual force: n=  37 MOL[i].f[n]=  -0.129217756164
all forces: n= 

s=  0 force(s,n)=  (-0.129217756164-0j)
s=  1 force(s,n)=  (-0.13355551513-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0134904387632
all forces: n= 

s=  0 force(s,n)=  (-0.0134904387632-0j)
s=  1 force(s,n)=  (-0.0176798133558-0j)
actual force: n=  39 MOL[i].f[n]=  -0.00140128391544
all forces: n= 

s=  0 force(s,n)=  (-0.00140128391544-0j)
s=  1 force(s,n)=  (-0.102771105857-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0380889217736
all forces: n= 

s=  0 force(s,n)=  (-0.0380889217736-0j)
s=  1 force(s,n)=  (0.0171248285999-0j)
actual force: n=  41 MOL[i].f[n]=  0.0899162615282
all forces: n= 

s=  0 force(s,n)=  (0.0899162615282-0j)
s=  1 force(s,n)=  (0.00350012175701-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0713395863524
all forces: n= 

s=  0 force(s,n)=  (-0.0713395863524-0j)
s=  1 force(s,n)=  (-0.0630302660136-0j)
actual force: n=  43 MOL[i].f[n]=  0.09608116083
all forces: n= 

s=  0 force(s,n)=  (0.09608116083-0j)
s=  1 force(s,n)=  (0.0963015289914-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00625988189035
all forces: n= 

s=  0 force(s,n)=  (-0.00625988189035-0j)
s=  1 force(s,n)=  (-0.00496599971926-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0184995278935
all forces: n= 

s=  0 force(s,n)=  (-0.0184995278935-0j)
s=  1 force(s,n)=  (0.0636164528414-0j)
actual force: n=  46 MOL[i].f[n]=  0.0711885327799
all forces: n= 

s=  0 force(s,n)=  (0.0711885327799-0j)
s=  1 force(s,n)=  (0.0378483593635-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0971420799513
all forces: n= 

s=  0 force(s,n)=  (-0.0971420799513-0j)
s=  1 force(s,n)=  (-0.122160124731-0j)
actual force: n=  48 MOL[i].f[n]=  0.201233859529
all forces: n= 

s=  0 force(s,n)=  (0.201233859529-0j)
s=  1 force(s,n)=  (0.141180635417-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00904231172864
all forces: n= 

s=  0 force(s,n)=  (-0.00904231172864-0j)
s=  1 force(s,n)=  (-0.00481802238402-0j)
actual force: n=  50 MOL[i].f[n]=  0.081021749309
all forces: n= 

s=  0 force(s,n)=  (0.081021749309-0j)
s=  1 force(s,n)=  (0.0705548794332-0j)
actual force: n=  51 MOL[i].f[n]=  0.105786860174
all forces: n= 

s=  0 force(s,n)=  (0.105786860174-0j)
s=  1 force(s,n)=  (0.0980411453396-0j)
actual force: n=  52 MOL[i].f[n]=  -0.062343016491
all forces: n= 

s=  0 force(s,n)=  (-0.062343016491-0j)
s=  1 force(s,n)=  (-0.0379824901746-0j)
actual force: n=  53 MOL[i].f[n]=  -0.160078815485
all forces: n= 

s=  0 force(s,n)=  (-0.160078815485-0j)
s=  1 force(s,n)=  (-0.121824392771-0j)
actual force: n=  54 MOL[i].f[n]=  -0.123920455922
all forces: n= 

s=  0 force(s,n)=  (-0.123920455922-0j)
s=  1 force(s,n)=  (-0.113100775786-0j)
actual force: n=  55 MOL[i].f[n]=  0.00669518854393
all forces: n= 

s=  0 force(s,n)=  (0.00669518854393-0j)
s=  1 force(s,n)=  (-0.00101024991804-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0292809497957
all forces: n= 

s=  0 force(s,n)=  (-0.0292809497957-0j)
s=  1 force(s,n)=  (-0.0642016905169-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0360258869815
all forces: n= 

s=  0 force(s,n)=  (-0.0360258869815-0j)
s=  1 force(s,n)=  (-0.0361912557062-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0145712984578
all forces: n= 

s=  0 force(s,n)=  (-0.0145712984578-0j)
s=  1 force(s,n)=  (-0.012413266016-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0844661710007
all forces: n= 

s=  0 force(s,n)=  (-0.0844661710007-0j)
s=  1 force(s,n)=  (-0.0846184023516-0j)
actual force: n=  60 MOL[i].f[n]=  -0.168139745134
all forces: n= 

s=  0 force(s,n)=  (-0.168139745134-0j)
s=  1 force(s,n)=  (-0.125071199783-0j)
actual force: n=  61 MOL[i].f[n]=  0.00870207629725
all forces: n= 

s=  0 force(s,n)=  (0.00870207629725-0j)
s=  1 force(s,n)=  (0.0194572002583-0j)
actual force: n=  62 MOL[i].f[n]=  0.122238179941
all forces: n= 

s=  0 force(s,n)=  (0.122238179941-0j)
s=  1 force(s,n)=  (0.11489032571-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0327771433035
all forces: n= 

s=  0 force(s,n)=  (-0.0327771433035-0j)
s=  1 force(s,n)=  (-0.0330648367732-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0127227424562
all forces: n= 

s=  0 force(s,n)=  (-0.0127227424562-0j)
s=  1 force(s,n)=  (-0.0103352341928-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00406957661799
all forces: n= 

s=  0 force(s,n)=  (-0.00406957661799-0j)
s=  1 force(s,n)=  (-0.00519629595041-0j)
actual force: n=  66 MOL[i].f[n]=  0.0667618050048
all forces: n= 

s=  0 force(s,n)=  (0.0667618050048-0j)
s=  1 force(s,n)=  (0.0390490770184-0j)
actual force: n=  67 MOL[i].f[n]=  0.0271898015343
all forces: n= 

s=  0 force(s,n)=  (0.0271898015343-0j)
s=  1 force(s,n)=  (0.0247437934037-0j)
actual force: n=  68 MOL[i].f[n]=  0.0584631907009
all forces: n= 

s=  0 force(s,n)=  (0.0584631907009-0j)
s=  1 force(s,n)=  (0.0810148804151-0j)
actual force: n=  69 MOL[i].f[n]=  0.0494445132603
all forces: n= 

s=  0 force(s,n)=  (0.0494445132603-0j)
s=  1 force(s,n)=  (0.0485428822993-0j)
actual force: n=  70 MOL[i].f[n]=  0.00808265353103
all forces: n= 

s=  0 force(s,n)=  (0.00808265353103-0j)
s=  1 force(s,n)=  (0.00894604894965-0j)
actual force: n=  71 MOL[i].f[n]=  0.0315939868721
all forces: n= 

s=  0 force(s,n)=  (0.0315939868721-0j)
s=  1 force(s,n)=  (0.029705044234-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00535717335119
all forces: n= 

s=  0 force(s,n)=  (-0.00535717335119-0j)
s=  1 force(s,n)=  (-0.00496277958522-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00740149608973
all forces: n= 

s=  0 force(s,n)=  (-0.00740149608973-0j)
s=  1 force(s,n)=  (-0.00799226084942-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0118144092508
all forces: n= 

s=  0 force(s,n)=  (-0.0118144092508-0j)
s=  1 force(s,n)=  (-0.010747155609-0j)
actual force: n=  75 MOL[i].f[n]=  0.0240284109764
all forces: n= 

s=  0 force(s,n)=  (0.0240284109764-0j)
s=  1 force(s,n)=  (0.0238496970156-0j)
actual force: n=  76 MOL[i].f[n]=  -0.010599371664
all forces: n= 

s=  0 force(s,n)=  (-0.010599371664-0j)
s=  1 force(s,n)=  (-0.0110923223495-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0261905923858
all forces: n= 

s=  0 force(s,n)=  (-0.0261905923858-0j)
s=  1 force(s,n)=  (-0.0256027593846-0j)
half  5.0505248621 18.4191591458 -0.0398323931856 -113.497250819
end  5.0505248621 18.0208352139 -0.0398323931856 0.150225742601
Hopping probability matrix = 

    -0.89795674      1.8979567
    0.070747861     0.92925214
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.0505248621 18.3509287263 -0.0398323931856
n= 0 D(0,1,n)=  -3.69969822261
n= 1 D(0,1,n)=  -1.24009506975
n= 2 D(0,1,n)=  -2.75951201787
n= 3 D(0,1,n)=  -0.482264637481
n= 4 D(0,1,n)=  -2.58638302029
n= 5 D(0,1,n)=  -1.25702851422
n= 6 D(0,1,n)=  -2.34857329477
n= 7 D(0,1,n)=  0.360687344774
n= 8 D(0,1,n)=  -1.26108949178
n= 9 D(0,1,n)=  -2.03538196957
n= 10 D(0,1,n)=  5.19621775448
n= 11 D(0,1,n)=  4.51592806121
n= 12 D(0,1,n)=  6.46318191285
n= 13 D(0,1,n)=  -2.41289381934
n= 14 D(0,1,n)=  -5.50374455456
n= 15 D(0,1,n)=  -0.61180048297
n= 16 D(0,1,n)=  -2.436714677
n= 17 D(0,1,n)=  2.67469429769
n= 18 D(0,1,n)=  1.3620006392
n= 19 D(0,1,n)=  0.594660690342
n= 20 D(0,1,n)=  0.281436152787
n= 21 D(0,1,n)=  1.46080106686
n= 22 D(0,1,n)=  2.76396374302
n= 23 D(0,1,n)=  3.00249081726
n= 24 D(0,1,n)=  0.587597710847
n= 25 D(0,1,n)=  0.56558970987
n= 26 D(0,1,n)=  0.480662117403
n= 27 D(0,1,n)=  -0.363260242539
n= 28 D(0,1,n)=  -0.803926180298
n= 29 D(0,1,n)=  -1.02910224114
n= 30 D(0,1,n)=  -0.995770965743
n= 31 D(0,1,n)=  -0.146785576413
n= 32 D(0,1,n)=  -0.358935664232
n= 33 D(0,1,n)=  -1.69226842755
n= 34 D(0,1,n)=  -2.58876822976
n= 35 D(0,1,n)=  6.28896199055
n= 36 D(0,1,n)=  0.318896137649
n= 37 D(0,1,n)=  0.418587895477
n= 38 D(0,1,n)=  -0.849859081553
n= 39 D(0,1,n)=  0.20366308238
n= 40 D(0,1,n)=  4.6780968719
n= 41 D(0,1,n)=  -7.75609673028
n= 42 D(0,1,n)=  0.34715399501
n= 43 D(0,1,n)=  -0.154623080884
n= 44 D(0,1,n)=  -0.0455817783883
n= 45 D(0,1,n)=  1.50467420049
n= 46 D(0,1,n)=  -2.28168274549
n= 47 D(0,1,n)=  2.02592135457
n= 48 D(0,1,n)=  4.10136881374
n= 49 D(0,1,n)=  0.621784992362
n= 50 D(0,1,n)=  -0.689624628245
n= 51 D(0,1,n)=  -1.05179288861
n= 52 D(0,1,n)=  1.69169049481
n= 53 D(0,1,n)=  2.4185437227
n= 54 D(0,1,n)=  -6.6042588149
n= 55 D(0,1,n)=  0.109044405707
n= 56 D(0,1,n)=  1.93192343139
n= 57 D(0,1,n)=  -2.22918840586
n= 58 D(0,1,n)=  -0.540408637689
n= 59 D(0,1,n)=  -1.8144981645
n= 60 D(0,1,n)=  0.872979475274
n= 61 D(0,1,n)=  -1.41405992246
n= 62 D(0,1,n)=  1.8497242135
n= 63 D(0,1,n)=  0.0243265596313
n= 64 D(0,1,n)=  -0.352640835856
n= 65 D(0,1,n)=  -0.279044344366
n= 66 D(0,1,n)=  0.297384719013
n= 67 D(0,1,n)=  -0.546785308698
n= 68 D(0,1,n)=  0.0595722930224
n= 69 D(0,1,n)=  4.39563246113
n= 70 D(0,1,n)=  0.860452493475
n= 71 D(0,1,n)=  -1.51158430909
n= 72 D(0,1,n)=  0.0496235497555
n= 73 D(0,1,n)=  -0.0753951503241
n= 74 D(0,1,n)=  -0.129679166166
n= 75 D(0,1,n)=  0.124974028789
n= 76 D(0,1,n)=  -0.279614141985
n= 77 D(0,1,n)=  -0.284477765694
v=  [0.00059317164937562259, 2.7130217641286469e-05, 0.00018692077371311363, 0.00081996535935566185, 0.00073709863096474502, 0.00045505870143039271, -0.00054471928960328887, -0.00020209380721009876, 0.00028473485642756746, -0.00085862412360445891, -8.6692965851781613e-05, 0.00027443703773304844, 0.00041066956723314295, -0.00025441403031982505, -0.00053306922922495017, 5.7725995240100958e-05, -5.2975021276608337e-05, -0.00056060473193921868, -0.0031856127728059499, -0.0015376805042119407, -0.00087827448752969778, -0.00017552958685020505, -0.00087455993487522369, -0.0032911522064184863, 0.00031326086320196216, -0.0012083408102363398, 0.00023472036463139016, 0.00016990922467138581, -0.00048254336926566572, 0.0022737136628664077, 0.00079025748684291087, 0.00057871540997632171, -0.00082675519517658256, -0.00027059209142092405, -0.00045241879003356743, 0.00015460956047657441, -0.0011264242543391843, 0.0019060069463503531, 0.00034047265613751349, 0.00024345002610394061, 0.00018650718899178317, -0.00013553716349104099, -0.0012709149724094532, 0.0026184640742893421, -0.00022536520691151179, 0.00057728418468452111, -0.0002613071658593143, -0.00076086575752464252, -0.0012409751930668067, 0.00047154382652971055, -0.00013030769377002802, 0.00061842147801042472, -0.00025669126322252123, 0.00052585131361352244, -0.00020545450915588766, 0.00028704565426472355, -0.00026445419039799935, 0.0026613134505283844, -0.0016751765345222008, -0.0019228846201824216, 9.8343500205105123e-05, 0.00024157135877833077, 0.00046997138099087304, -0.00084028610190649202, -0.00069586655499510744, 0.00061863668786520934, -0.00018343360031228091, -0.00031009344049710028, 4.8463369081202578e-05, 0.0013528413078856625, -0.00065068635887699576, 0.0021021788543824568, -7.9696269098802842e-05, 0.0011421302383529018, 0.00020408222435013785, 7.1503575502335765e-05, 0.00052178828097386204, 0.0011516386540332832]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999646
Pold_max = 1.9997284
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9997284
den_err = 1.9969536
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999895
Pold_max = 1.9999646
den_err = 1.9998912
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999929
Pold_max = 1.9999895
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999929
Pold_max = 1.9999929
den_err = 1.9999957
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999827
Pold_max = 1.9999997
den_err = 0.39999914
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998894
Pold_max = 1.6008365
den_err = 0.31999535
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9296947
Pold_max = 1.4907246
den_err = 0.25597763
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6240054
Pold_max = 1.3897900
den_err = 0.19006072
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5864857
Pold_max = 1.3388279
den_err = 0.12547469
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5608200
Pold_max = 1.3285580
den_err = 0.10145550
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5435453
Pold_max = 1.3438920
den_err = 0.081644511
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5319037
Pold_max = 1.3788931
den_err = 0.065582334
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5239905
Pold_max = 1.4118236
den_err = 0.052638054
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5185515
Pold_max = 1.4358396
den_err = 0.042233334
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5147696
Pold_max = 1.4534698
den_err = 0.033880263
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5121099
Pold_max = 1.4664861
den_err = 0.027178506
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5102186
Pold_max = 1.4761428
den_err = 0.021803361
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5088584
Pold_max = 1.4833362
den_err = 0.017492894
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5078687
Pold_max = 1.4887127
den_err = 0.014036408
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5071393
Pold_max = 1.4927418
den_err = 0.011264680
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5065940
Pold_max = 1.4957672
den_err = 0.0090419254
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5061794
Pold_max = 1.4980416
den_err = 0.0072592474
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5058583
Pold_max = 1.4997521
den_err = 0.0058293433
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5056043
Pold_max = 1.5010376
den_err = 0.0046822361
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5053988
Pold_max = 1.5020017
den_err = 0.0038984959
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5052283
Pold_max = 1.5027222
den_err = 0.0032955638
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5050835
Pold_max = 1.5032575
den_err = 0.0027954116
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5049576
Pold_max = 1.5036517
den_err = 0.0023794364
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5048457
Pold_max = 1.5039381
den_err = 0.0020325056
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5047445
Pold_max = 1.5041420
den_err = 0.0017423042
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5046514
Pold_max = 1.5042827
den_err = 0.0014988027
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5045648
Pold_max = 1.5043751
den_err = 0.0012938260
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5044833
Pold_max = 1.5044303
den_err = 0.0011207031
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5044062
Pold_max = 1.5044572
den_err = 0.00097398337
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5043327
Pold_max = 1.5044624
den_err = 0.00084920691
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5042625
Pold_max = 1.5044512
den_err = 0.00074271843
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5041952
Pold_max = 1.5044275
den_err = 0.00065151670
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5041306
Pold_max = 1.5043945
den_err = 0.00057313264
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5040685
Pold_max = 1.5043546
den_err = 0.00050553056
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5040089
Pold_max = 1.5043098
den_err = 0.00044702821
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5039516
Pold_max = 1.5042615
den_err = 0.00039623193
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5038965
Pold_max = 1.5042110
den_err = 0.00035198409
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5038437
Pold_max = 1.5041591
den_err = 0.00031332042
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5037930
Pold_max = 1.5041066
den_err = 0.00027943534
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5037443
Pold_max = 1.5040540
den_err = 0.00024965376
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5036977
Pold_max = 1.5040018
den_err = 0.00022340817
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5036531
Pold_max = 1.5039503
den_err = 0.00020021991
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5036105
Pold_max = 1.5038998
den_err = 0.00017968387
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5035697
Pold_max = 1.5038505
den_err = 0.00016145608
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5035307
Pold_max = 1.5038025
den_err = 0.00014524341
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5034936
Pold_max = 1.5037559
den_err = 0.00013079522
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5034581
Pold_max = 1.5037109
den_err = 0.00011789643
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5034243
Pold_max = 1.5036674
den_err = 0.00010636190
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5033921
Pold_max = 1.5036256
den_err = 9.6031651e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5033615
Pold_max = 1.5035853
den_err = 8.7594135e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5033324
Pold_max = 1.5035467
den_err = 7.9884250e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5033047
Pold_max = 1.5035096
den_err = 7.2825517e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5032783
Pold_max = 1.5034742
den_err = 6.6620016e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5032534
Pold_max = 1.5034403
den_err = 6.2325352e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5032296
Pold_max = 1.5034079
den_err = 5.8295124e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5032071
Pold_max = 1.5033770
den_err = 5.4515560e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5031858
Pold_max = 1.5033475
den_err = 5.0976853e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5031656
Pold_max = 1.5033194
den_err = 4.8125262e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5031464
Pold_max = 1.5032927
den_err = 4.5508212e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5031282
Pold_max = 1.5032673
den_err = 4.3013057e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5031110
Pold_max = 1.5032431
den_err = 4.0637254e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5030948
Pold_max = 1.5032201
den_err = 3.8377736e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5030794
Pold_max = 1.5031983
den_err = 3.6231042e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5030648
Pold_max = 1.5031776
den_err = 3.4193428e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5030510
Pold_max = 1.5031580
den_err = 3.2260957e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5030380
Pold_max = 1.5031393
den_err = 3.0429568e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5030257
Pold_max = 1.5031217
den_err = 2.8695139e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5030141
Pold_max = 1.5031049
den_err = 2.7053531e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5030031
Pold_max = 1.5030891
den_err = 2.5500632e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5029927
Pold_max = 1.5030741
den_err = 2.4032377e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5029829
Pold_max = 1.5030599
den_err = 2.2644783e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5029737
Pold_max = 1.5030465
den_err = 2.1333959e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5029650
Pold_max = 1.5030338
den_err = 2.0096125e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5029567
Pold_max = 1.5030217
den_err = 1.8927619e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5029489
Pold_max = 1.5030104
den_err = 1.7824906e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5029416
Pold_max = 1.5029996
den_err = 1.6784583e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5029347
Pold_max = 1.5029895
den_err = 1.5803380e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5029282
Pold_max = 1.5029799
den_err = 1.4878164e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5029220
Pold_max = 1.5029709
den_err = 1.4005936e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5029162
Pold_max = 1.5029623
den_err = 1.3183831e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5029107
Pold_max = 1.5029543
den_err = 1.2409116e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5029056
Pold_max = 1.5029467
den_err = 1.1679187e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5029007
Pold_max = 1.5029395
den_err = 1.0991567e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5028961
Pold_max = 1.5029327
den_err = 1.0343900e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5028918
Pold_max = 1.5029263
den_err = 9.7388482e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7880000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1200000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -504.84580
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.8390000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -505.07881
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7930000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.54
actual force: n=  0 MOL[i].f[n]=  0.121606871402
all forces: n= 

s=  0 force(s,n)=  (0.121606871402-0j)
s=  1 force(s,n)=  (0.11745310929-0j)
actual force: n=  1 MOL[i].f[n]=  0.0556522552799
all forces: n= 

s=  0 force(s,n)=  (0.0556522552799-0j)
s=  1 force(s,n)=  (0.0563342596086-0j)
actual force: n=  2 MOL[i].f[n]=  0.0352698992301
all forces: n= 

s=  0 force(s,n)=  (0.0352698992301-0j)
s=  1 force(s,n)=  (0.0450770713341-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0755234016217
all forces: n= 

s=  0 force(s,n)=  (-0.0755234016217-0j)
s=  1 force(s,n)=  (-0.0520156177166-0j)
actual force: n=  4 MOL[i].f[n]=  -0.00399644975952
all forces: n= 

s=  0 force(s,n)=  (-0.00399644975952-0j)
s=  1 force(s,n)=  (-0.00253978596149-0j)
actual force: n=  5 MOL[i].f[n]=  -0.00742932401725
all forces: n= 

s=  0 force(s,n)=  (-0.00742932401725-0j)
s=  1 force(s,n)=  (-0.00103234376917-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0020711180913
all forces: n= 

s=  0 force(s,n)=  (-0.0020711180913-0j)
s=  1 force(s,n)=  (-0.050804143018-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0772028856287
all forces: n= 

s=  0 force(s,n)=  (-0.0772028856287-0j)
s=  1 force(s,n)=  (-0.0687382636855-0j)
actual force: n=  8 MOL[i].f[n]=  0.10370841425
all forces: n= 

s=  0 force(s,n)=  (0.10370841425-0j)
s=  1 force(s,n)=  (0.0972515839106-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0915691709276
all forces: n= 

s=  0 force(s,n)=  (-0.0915691709276-0j)
s=  1 force(s,n)=  (-0.0834144320175-0j)
actual force: n=  10 MOL[i].f[n]=  0.0500018933161
all forces: n= 

s=  0 force(s,n)=  (0.0500018933161-0j)
s=  1 force(s,n)=  (0.0403751105721-0j)
actual force: n=  11 MOL[i].f[n]=  0.0547645876857
all forces: n= 

s=  0 force(s,n)=  (0.0547645876857-0j)
s=  1 force(s,n)=  (0.043794029458-0j)
actual force: n=  12 MOL[i].f[n]=  0.0835958697012
all forces: n= 

s=  0 force(s,n)=  (0.0835958697012-0j)
s=  1 force(s,n)=  (0.0669228790606-0j)
actual force: n=  13 MOL[i].f[n]=  0.0478368866247
all forces: n= 

s=  0 force(s,n)=  (0.0478368866247-0j)
s=  1 force(s,n)=  (0.0395740313918-0j)
actual force: n=  14 MOL[i].f[n]=  0.0389643409835
all forces: n= 

s=  0 force(s,n)=  (0.0389643409835-0j)
s=  1 force(s,n)=  (0.0415899046753-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0958169280413
all forces: n= 

s=  0 force(s,n)=  (-0.0958169280413-0j)
s=  1 force(s,n)=  (-0.0827145832085-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0702210062781
all forces: n= 

s=  0 force(s,n)=  (-0.0702210062781-0j)
s=  1 force(s,n)=  (-0.0650697296446-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0552584022528
all forces: n= 

s=  0 force(s,n)=  (-0.0552584022528-0j)
s=  1 force(s,n)=  (-0.0613641434809-0j)
actual force: n=  18 MOL[i].f[n]=  -0.109352482066
all forces: n= 

s=  0 force(s,n)=  (-0.109352482066-0j)
s=  1 force(s,n)=  (-0.109663365638-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0332835538869
all forces: n= 

s=  0 force(s,n)=  (-0.0332835538869-0j)
s=  1 force(s,n)=  (-0.0327934886863-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0104300268038
all forces: n= 

s=  0 force(s,n)=  (-0.0104300268038-0j)
s=  1 force(s,n)=  (-0.00997451288423-0j)
actual force: n=  21 MOL[i].f[n]=  -0.000130293240384
all forces: n= 

s=  0 force(s,n)=  (-0.000130293240384-0j)
s=  1 force(s,n)=  (-0.00107101934915-0j)
actual force: n=  22 MOL[i].f[n]=  0.00379200513719
all forces: n= 

s=  0 force(s,n)=  (0.00379200513719-0j)
s=  1 force(s,n)=  (0.0038809818503-0j)
actual force: n=  23 MOL[i].f[n]=  -0.00271602201708
all forces: n= 

s=  0 force(s,n)=  (-0.00271602201708-0j)
s=  1 force(s,n)=  (-0.00247465655778-0j)
actual force: n=  24 MOL[i].f[n]=  0.0527343935832
all forces: n= 

s=  0 force(s,n)=  (0.0527343935832-0j)
s=  1 force(s,n)=  (0.0531375373016-0j)
actual force: n=  25 MOL[i].f[n]=  0.0226327747625
all forces: n= 

s=  0 force(s,n)=  (0.0226327747625-0j)
s=  1 force(s,n)=  (0.023043421046-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00406258678098
all forces: n= 

s=  0 force(s,n)=  (-0.00406258678098-0j)
s=  1 force(s,n)=  (-0.00301329918266-0j)
actual force: n=  27 MOL[i].f[n]=  0.00959264885917
all forces: n= 

s=  0 force(s,n)=  (0.00959264885917-0j)
s=  1 force(s,n)=  (0.00937034742601-0j)
actual force: n=  28 MOL[i].f[n]=  0.00525070994399
all forces: n= 

s=  0 force(s,n)=  (0.00525070994399-0j)
s=  1 force(s,n)=  (0.00590245551878-0j)
actual force: n=  29 MOL[i].f[n]=  0.0139757086971
all forces: n= 

s=  0 force(s,n)=  (0.0139757086971-0j)
s=  1 force(s,n)=  (0.0135653706964-0j)
actual force: n=  30 MOL[i].f[n]=  0.0202976796126
all forces: n= 

s=  0 force(s,n)=  (0.0202976796126-0j)
s=  1 force(s,n)=  (0.0206608287365-0j)
actual force: n=  31 MOL[i].f[n]=  -0.000346247064566
all forces: n= 

s=  0 force(s,n)=  (-0.000346247064566-0j)
s=  1 force(s,n)=  (-0.000838446137813-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0207750257835
all forces: n= 

s=  0 force(s,n)=  (-0.0207750257835-0j)
s=  1 force(s,n)=  (-0.0208262725644-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0123218633551
all forces: n= 

s=  0 force(s,n)=  (-0.0123218633551-0j)
s=  1 force(s,n)=  (0.0788305396773-0j)
actual force: n=  34 MOL[i].f[n]=  0.0874038214358
all forces: n= 

s=  0 force(s,n)=  (0.0874038214358-0j)
s=  1 force(s,n)=  (0.039391016622-0j)
actual force: n=  35 MOL[i].f[n]=  -0.103540129948
all forces: n= 

s=  0 force(s,n)=  (-0.103540129948-0j)
s=  1 force(s,n)=  (0.00698957782073-0j)
actual force: n=  36 MOL[i].f[n]=  0.105860353478
all forces: n= 

s=  0 force(s,n)=  (0.105860353478-0j)
s=  1 force(s,n)=  (0.0942098453491-0j)
actual force: n=  37 MOL[i].f[n]=  -0.14468966472
all forces: n= 

s=  0 force(s,n)=  (-0.14468966472-0j)
s=  1 force(s,n)=  (-0.149695215888-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0157087573923
all forces: n= 

s=  0 force(s,n)=  (-0.0157087573923-0j)
s=  1 force(s,n)=  (-0.0200694399979-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0156884829807
all forces: n= 

s=  0 force(s,n)=  (-0.0156884829807-0j)
s=  1 force(s,n)=  (-0.117854366455-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0170489624012
all forces: n= 

s=  0 force(s,n)=  (-0.0170489624012-0j)
s=  1 force(s,n)=  (0.0375296480465-0j)
actual force: n=  41 MOL[i].f[n]=  0.0942694876782
all forces: n= 

s=  0 force(s,n)=  (0.0942694876782-0j)
s=  1 force(s,n)=  (0.00954059644251-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0486609719656
all forces: n= 

s=  0 force(s,n)=  (-0.0486609719656-0j)
s=  1 force(s,n)=  (-0.0403409303238-0j)
actual force: n=  43 MOL[i].f[n]=  0.0673531579051
all forces: n= 

s=  0 force(s,n)=  (0.0673531579051-0j)
s=  1 force(s,n)=  (0.0672864630587-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00880463332182
all forces: n= 

s=  0 force(s,n)=  (-0.00880463332182-0j)
s=  1 force(s,n)=  (-0.00747192871682-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0437734454191
all forces: n= 

s=  0 force(s,n)=  (-0.0437734454191-0j)
s=  1 force(s,n)=  (0.0405238524285-0j)
actual force: n=  46 MOL[i].f[n]=  0.0811336376196
all forces: n= 

s=  0 force(s,n)=  (0.0811336376196-0j)
s=  1 force(s,n)=  (0.044967163653-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0691417169137
all forces: n= 

s=  0 force(s,n)=  (-0.0691417169137-0j)
s=  1 force(s,n)=  (-0.0976274882445-0j)
actual force: n=  48 MOL[i].f[n]=  0.238480325914
all forces: n= 

s=  0 force(s,n)=  (0.238480325914-0j)
s=  1 force(s,n)=  (0.174863209421-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00629836662145
all forces: n= 

s=  0 force(s,n)=  (-0.00629836662145-0j)
s=  1 force(s,n)=  (-0.000403941509005-0j)
actual force: n=  50 MOL[i].f[n]=  0.0533796124794
all forces: n= 

s=  0 force(s,n)=  (0.0533796124794-0j)
s=  1 force(s,n)=  (0.0443062489944-0j)
actual force: n=  51 MOL[i].f[n]=  0.0724062641328
all forces: n= 

s=  0 force(s,n)=  (0.0724062641328-0j)
s=  1 force(s,n)=  (0.0644666586501-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0733996902641
all forces: n= 

s=  0 force(s,n)=  (-0.0733996902641-0j)
s=  1 force(s,n)=  (-0.0478997822436-0j)
actual force: n=  53 MOL[i].f[n]=  -0.175466575234
all forces: n= 

s=  0 force(s,n)=  (-0.175466575234-0j)
s=  1 force(s,n)=  (-0.133924873167-0j)
actual force: n=  54 MOL[i].f[n]=  -0.113561380761
all forces: n= 

s=  0 force(s,n)=  (-0.113561380761-0j)
s=  1 force(s,n)=  (-0.102437284345-0j)
actual force: n=  55 MOL[i].f[n]=  0.00730918720668
all forces: n= 

s=  0 force(s,n)=  (0.00730918720668-0j)
s=  1 force(s,n)=  (-0.00048410469654-0j)
actual force: n=  56 MOL[i].f[n]=  -0.00894610476846
all forces: n= 

s=  0 force(s,n)=  (-0.00894610476846-0j)
s=  1 force(s,n)=  (-0.0470325318257-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0364232152317
all forces: n= 

s=  0 force(s,n)=  (-0.0364232152317-0j)
s=  1 force(s,n)=  (-0.0362828410039-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0171790351345
all forces: n= 

s=  0 force(s,n)=  (-0.0171790351345-0j)
s=  1 force(s,n)=  (-0.0156444976787-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0646797456409
all forces: n= 

s=  0 force(s,n)=  (-0.0646797456409-0j)
s=  1 force(s,n)=  (-0.064914587181-0j)
actual force: n=  60 MOL[i].f[n]=  -0.169616417656
all forces: n= 

s=  0 force(s,n)=  (-0.169616417656-0j)
s=  1 force(s,n)=  (-0.124209873517-0j)
actual force: n=  61 MOL[i].f[n]=  0.00490504729023
all forces: n= 

s=  0 force(s,n)=  (0.00490504729023-0j)
s=  1 force(s,n)=  (0.0159868579618-0j)
actual force: n=  62 MOL[i].f[n]=  0.111664494944
all forces: n= 

s=  0 force(s,n)=  (0.111664494944-0j)
s=  1 force(s,n)=  (0.103621973427-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0137050213067
all forces: n= 

s=  0 force(s,n)=  (-0.0137050213067-0j)
s=  1 force(s,n)=  (-0.014041569963-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00752821773026
all forces: n= 

s=  0 force(s,n)=  (-0.00752821773026-0j)
s=  1 force(s,n)=  (-0.00485922534006-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00131540113
all forces: n= 

s=  0 force(s,n)=  (-0.00131540113-0j)
s=  1 force(s,n)=  (-0.00257091040926-0j)
actual force: n=  66 MOL[i].f[n]=  0.0741715783582
all forces: n= 

s=  0 force(s,n)=  (0.0741715783582-0j)
s=  1 force(s,n)=  (0.0455999870894-0j)
actual force: n=  67 MOL[i].f[n]=  0.0348056705514
all forces: n= 

s=  0 force(s,n)=  (0.0348056705514-0j)
s=  1 force(s,n)=  (0.0315639633727-0j)
actual force: n=  68 MOL[i].f[n]=  0.0679920698671
all forces: n= 

s=  0 force(s,n)=  (0.0679920698671-0j)
s=  1 force(s,n)=  (0.0924908714855-0j)
actual force: n=  69 MOL[i].f[n]=  0.0259709881327
all forces: n= 

s=  0 force(s,n)=  (0.0259709881327-0j)
s=  1 force(s,n)=  (0.025184454622-0j)
actual force: n=  70 MOL[i].f[n]=  0.00562472991118
all forces: n= 

s=  0 force(s,n)=  (0.00562472991118-0j)
s=  1 force(s,n)=  (0.00637665965186-0j)
actual force: n=  71 MOL[i].f[n]=  0.0225043252002
all forces: n= 

s=  0 force(s,n)=  (0.0225043252002-0j)
s=  1 force(s,n)=  (0.0207164426934-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00581134813639
all forces: n= 

s=  0 force(s,n)=  (-0.00581134813639-0j)
s=  1 force(s,n)=  (-0.00542643557148-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0090710477705
all forces: n= 

s=  0 force(s,n)=  (-0.0090710477705-0j)
s=  1 force(s,n)=  (-0.00964854335331-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0133211882529
all forces: n= 

s=  0 force(s,n)=  (-0.0133211882529-0j)
s=  1 force(s,n)=  (-0.0122233852838-0j)
actual force: n=  75 MOL[i].f[n]=  0.0293085676264
all forces: n= 

s=  0 force(s,n)=  (0.0293085676264-0j)
s=  1 force(s,n)=  (0.0290532130744-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0134366497241
all forces: n= 

s=  0 force(s,n)=  (-0.0134366497241-0j)
s=  1 force(s,n)=  (-0.0135970075298-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0348973007572
all forces: n= 

s=  0 force(s,n)=  (-0.0348973007572-0j)
s=  1 force(s,n)=  (-0.0344232976729-0j)
half  5.06692416929 17.9526047945 -0.0755234016217 -113.511284877
end  5.06692416929 17.1973707783 -0.0755234016217 0.16348877031
Hopping probability matrix = 

     0.61190337     0.38809663
    0.039085305     0.96091470
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.06692416929 16.5040751839 -0.0755234016217
n= 0 D(0,1,n)=  2.12665306312
n= 1 D(0,1,n)=  -2.18206693704
n= 2 D(0,1,n)=  -2.44142980494
n= 3 D(0,1,n)=  2.97684725161
n= 4 D(0,1,n)=  1.31053993731
n= 5 D(0,1,n)=  3.49664228992
n= 6 D(0,1,n)=  -1.55532715354
n= 7 D(0,1,n)=  0.375242655747
n= 8 D(0,1,n)=  0.140645358166
n= 9 D(0,1,n)=  0.322271649572
n= 10 D(0,1,n)=  -0.759632805132
n= 11 D(0,1,n)=  3.78154406
n= 12 D(0,1,n)=  -0.355239725855
n= 13 D(0,1,n)=  -1.97163906622
n= 14 D(0,1,n)=  -7.20258578861
n= 15 D(0,1,n)=  -3.50833531565
n= 16 D(0,1,n)=  3.78228214263
n= 17 D(0,1,n)=  4.13375036231
n= 18 D(0,1,n)=  1.73834736737
n= 19 D(0,1,n)=  0.721987396832
n= 20 D(0,1,n)=  0.770815807819
n= 21 D(0,1,n)=  -1.49392146357
n= 22 D(0,1,n)=  -1.58123195681
n= 23 D(0,1,n)=  -1.47190171541
n= 24 D(0,1,n)=  0.273075276033
n= 25 D(0,1,n)=  0.517970613397
n= 26 D(0,1,n)=  0.302974435116
n= 27 D(0,1,n)=  0.234325333587
n= 28 D(0,1,n)=  0.0402796985624
n= 29 D(0,1,n)=  0.429343871834
n= 30 D(0,1,n)=  -0.565681066265
n= 31 D(0,1,n)=  -0.101932764822
n= 32 D(0,1,n)=  -0.806915285257
n= 33 D(0,1,n)=  1.58247805532
n= 34 D(0,1,n)=  -2.46291249041
n= 35 D(0,1,n)=  -4.96350438763
n= 36 D(0,1,n)=  -1.60760914705
n= 37 D(0,1,n)=  0.869251424439
n= 38 D(0,1,n)=  0.188812259883
n= 39 D(0,1,n)=  -3.61827507884
n= 40 D(0,1,n)=  0.0455584223828
n= 41 D(0,1,n)=  1.40062230058
n= 42 D(0,1,n)=  0.295632409055
n= 43 D(0,1,n)=  -0.0311807926943
n= 44 D(0,1,n)=  0.0694693673454
n= 45 D(0,1,n)=  0.41079244336
n= 46 D(0,1,n)=  1.58639343332
n= 47 D(0,1,n)=  0.930436654795
n= 48 D(0,1,n)=  4.8412664087
n= 49 D(0,1,n)=  -1.47511719112
n= 50 D(0,1,n)=  -3.21232561254
n= 51 D(0,1,n)=  -1.38774133121
n= 52 D(0,1,n)=  -0.329280947407
n= 53 D(0,1,n)=  -0.429995197207
n= 54 D(0,1,n)=  -6.18789506191
n= 55 D(0,1,n)=  1.86779692367
n= 56 D(0,1,n)=  2.24928742447
n= 57 D(0,1,n)=  0.781318263233
n= 58 D(0,1,n)=  0.421584104771
n= 59 D(0,1,n)=  0.913160995398
n= 60 D(0,1,n)=  -0.21626575647
n= 61 D(0,1,n)=  0.110890756428
n= 62 D(0,1,n)=  3.43033127066
n= 63 D(0,1,n)=  1.14607664773
n= 64 D(0,1,n)=  0.140433165326
n= 65 D(0,1,n)=  0.650200753392
n= 66 D(0,1,n)=  1.27368338174
n= 67 D(0,1,n)=  -1.34436709713
n= 68 D(0,1,n)=  -1.64368447939
n= 69 D(0,1,n)=  2.2617588948
n= 70 D(0,1,n)=  0.704037733541
n= 71 D(0,1,n)=  -0.566306722987
n= 72 D(0,1,n)=  0.0966111782898
n= 73 D(0,1,n)=  0.0547183883856
n= 74 D(0,1,n)=  0.114577424814
n= 75 D(0,1,n)=  0.135153476838
n= 76 D(0,1,n)=  -0.309604747933
n= 77 D(0,1,n)=  -0.263965642523
v=  [0.00068163506585349636, 0.00010117854261659173, 0.00024510917871364, 0.00071931089417731858, 0.00071950740368124271, 0.00041107747233665648, -0.00053006678511231678, -0.00027660848979702604, 0.00037797411600948928, -0.00094569862332501619, -3.2936928409076801e-05, 0.0002842379953735683, 0.00049081132285349065, -0.00018974324840280007, -0.00042086036184422429, 7.5184397243325735e-06, -0.00015735348895995935, -0.00065505385209533055, -0.0045962646002866807, -0.0019914891526846526, -0.0010895102504146928, 1.2413206199395432e-05, -0.00063285568919309342, -0.0031341463347802174, 0.00085266461984595152, -0.0010276366424062341, 0.0001520955211283424, 0.00024462406374649033, -0.00043049468381622144, 0.0023714189397171901, 0.0010829015588282587, 0.00058786690990245952, -0.00095061265303674836, -0.00029467850656190959, -0.00036148898447533343, 0.00011878003524134388, 0.00022964389279088964, 0.00022086932404894436, 0.00014554905542125734, 0.00026416514595237471, 0.00017273699093211365, -7.4470621090223573e-05, -0.0018380654477553762, 0.0033555597924893568, -0.00033000974632143036, 0.00053292840346836788, -0.00020406826863073122, -0.00083392248584344942, -0.0010746265202449836, 0.00048148161851809245, -4.7376244514256046e-05, 0.00069932476839213863, -0.00032023760767678087, 0.00037014045251843768, -0.00024336804599016718, 0.00027385418665641859, -0.0002965525225412517, 0.002165808942811499, -0.0019156090459566597, -0.0027426749023148761, -5.4296867822641571e-05, 0.00024487243671359816, 0.00053548508775819572, -0.0011347363323592182, -0.00079561219937712832, 0.00052190268919531711, -0.00012922801087549563, -0.00026399884341232228, 0.00012805692544068633, 0.0013488493918132588, -0.00067870066017357235, 0.0024189217089590062, -0.00015519905105340214, 0.0010364555114290635, 4.4557054135711553e-05, 0.00037339791130303339, 0.00041477324064926609, 0.00080523810412528359]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999665
Pold_max = 1.9996770
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9996770
den_err = 1.9969298
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999892
Pold_max = 1.9999665
den_err = 1.9998918
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999977
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999928
Pold_max = 1.9999892
den_err = 1.9999978
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999928
Pold_max = 1.9999928
den_err = 1.9999959
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999822
Pold_max = 1.9999997
den_err = 0.39999917
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998862
Pold_max = 1.6007987
den_err = 0.31999516
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9284690
Pold_max = 1.4909907
den_err = 0.25597691
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6258654
Pold_max = 1.3940723
den_err = 0.18980688
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5884975
Pold_max = 1.3413494
den_err = 0.12576433
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5628817
Pold_max = 1.3279838
den_err = 0.10151424
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5456121
Pold_max = 1.3438266
den_err = 0.081600931
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5339615
Pold_max = 1.3792933
den_err = 0.065491690
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5260388
Pold_max = 1.4125570
den_err = 0.052527699
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5205941
Pold_max = 1.4368379
den_err = 0.042117754
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5168111
Pold_max = 1.4546781
den_err = 0.033767281
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5141543
Pold_max = 1.4678613
den_err = 0.027072252
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5122687
Pold_max = 1.4776513
den_err = 0.021705832
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5109163
Pold_max = 1.4849519
den_err = 0.017404837
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5099357
Pold_max = 1.4904152
den_err = 0.013957834
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5092159
Pold_max = 1.4945155
den_err = 0.011195183
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5086804
Pold_max = 1.4975995
den_err = 0.0089815157
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5082756
Pold_max = 1.4999228
den_err = 0.0072165693
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5079641
Pold_max = 1.5016743
den_err = 0.0057990452
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5077191
Pold_max = 1.5029946
den_err = 0.0046604640
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5075221
Pold_max = 1.5039885
den_err = 0.0037458494
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5073597
Pold_max = 1.5047346
den_err = 0.0031491044
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5072223
Pold_max = 1.5052921
den_err = 0.0026689132
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5071032
Pold_max = 1.5057056
den_err = 0.0022698658
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5069977
Pold_max = 1.5060090
den_err = 0.0019373331
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5069022
Pold_max = 1.5062278
den_err = 0.0016594147
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5068144
Pold_max = 1.5063818
den_err = 0.0014264241
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5067325
Pold_max = 1.5064859
den_err = 0.0012304694
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5066554
Pold_max = 1.5065516
den_err = 0.0010651141
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5065822
Pold_max = 1.5065878
den_err = 0.00092510206
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5065122
Pold_max = 1.5066013
den_err = 0.00080613521
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5064452
Pold_max = 1.5065975
den_err = 0.00070469292
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5063808
Pold_max = 1.5065804
den_err = 0.00061788644
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5063188
Pold_max = 1.5065534
den_err = 0.00054334085
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5062590
Pold_max = 1.5065189
den_err = 0.00047909948
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5062014
Pold_max = 1.5064788
den_err = 0.00042354661
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5061460
Pold_max = 1.5064349
den_err = 0.00037534474
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5060926
Pold_max = 1.5063882
den_err = 0.00033338381
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5060412
Pold_max = 1.5063397
den_err = 0.00029673995
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5059917
Pold_max = 1.5062903
den_err = 0.00026464202
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5059442
Pold_max = 1.5062405
den_err = 0.00023644438
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5058986
Pold_max = 1.5061907
den_err = 0.00021160478
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5058549
Pold_max = 1.5061414
den_err = 0.00018966630
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5058130
Pold_max = 1.5060929
den_err = 0.00017024260
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5057729
Pold_max = 1.5060453
den_err = 0.00015300595
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5057345
Pold_max = 1.5059988
den_err = 0.00013767735
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5056978
Pold_max = 1.5059536
den_err = 0.00012401844
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5056627
Pold_max = 1.5059098
den_err = 0.00011182491
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5056292
Pold_max = 1.5058674
den_err = 0.00010092099
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5055973
Pold_max = 1.5058265
den_err = 9.1154978e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5055669
Pold_max = 1.5057870
den_err = 8.3406297e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5055379
Pold_max = 1.5057491
den_err = 7.8751725e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5055103
Pold_max = 1.5057126
den_err = 7.4366258e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5054841
Pold_max = 1.5056777
den_err = 7.0230950e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5054591
Pold_max = 1.5056442
den_err = 6.6329022e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5054354
Pold_max = 1.5056122
den_err = 6.2645472e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5054129
Pold_max = 1.5055816
den_err = 5.9166773e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5053915
Pold_max = 1.5055523
den_err = 5.5880631e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5053712
Pold_max = 1.5055244
den_err = 5.2775784e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5053519
Pold_max = 1.5054979
den_err = 4.9841860e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5053336
Pold_max = 1.5054725
den_err = 4.7069245e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5053163
Pold_max = 1.5054484
den_err = 4.4448987e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5052999
Pold_max = 1.5054254
den_err = 4.1972721e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5052844
Pold_max = 1.5054036
den_err = 3.9632600e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5052696
Pold_max = 1.5053829
den_err = 3.7421243e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5052557
Pold_max = 1.5053632
den_err = 3.5331697e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5052425
Pold_max = 1.5053445
den_err = 3.3357396e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5052300
Pold_max = 1.5053267
den_err = 3.1492132e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5052182
Pold_max = 1.5053099
den_err = 2.9730033e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5052070
Pold_max = 1.5052939
den_err = 2.8065536e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5051965
Pold_max = 1.5052787
den_err = 2.6493371e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5051865
Pold_max = 1.5052644
den_err = 2.5008544e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5051770
Pold_max = 1.5052508
den_err = 2.3606319e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5051681
Pold_max = 1.5052379
den_err = 2.2282209e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5051597
Pold_max = 1.5052258
den_err = 2.1031957e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5051517
Pold_max = 1.5052142
den_err = 1.9851530e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5051442
Pold_max = 1.5052033
den_err = 1.8737103e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5051371
Pold_max = 1.5051930
den_err = 1.7685055e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5051304
Pold_max = 1.5051832
den_err = 1.6691951e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5051240
Pold_max = 1.5051740
den_err = 1.5754541e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5051180
Pold_max = 1.5051653
den_err = 1.4869744e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5051124
Pold_max = 1.5051570
den_err = 1.4034645e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5051071
Pold_max = 1.5051492
den_err = 1.3246484e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5051020
Pold_max = 1.5051419
den_err = 1.2502649e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5050973
Pold_max = 1.5051349
den_err = 1.1800670e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5050928
Pold_max = 1.5051283
den_err = 1.1138209e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.5050886
Pold_max = 1.5051221
den_err = 1.0513056e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.5050846
Pold_max = 1.5051163
den_err = 9.9231215e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7870000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1360000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -504.89202
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Excited states energies and forces, time = 2.8700000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -505.12198
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.8550000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.648
actual force: n=  0 MOL[i].f[n]=  0.0560410311197
all forces: n= 

s=  0 force(s,n)=  (0.0560410311197-0j)
s=  1 force(s,n)=  (0.0522692149526-0j)
actual force: n=  1 MOL[i].f[n]=  0.0322982017509
all forces: n= 

s=  0 force(s,n)=  (0.0322982017509-0j)
s=  1 force(s,n)=  (0.0325883450435-0j)
actual force: n=  2 MOL[i].f[n]=  0.0165862823104
all forces: n= 

s=  0 force(s,n)=  (0.0165862823104-0j)
s=  1 force(s,n)=  (0.0247555019498-0j)
actual force: n=  3 MOL[i].f[n]=  -0.107920720721
all forces: n= 

s=  0 force(s,n)=  (-0.107920720721-0j)
s=  1 force(s,n)=  (-0.0880414174692-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0379756758743
all forces: n= 

s=  0 force(s,n)=  (-0.0379756758743-0j)
s=  1 force(s,n)=  (-0.0368277496875-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0710203055372
all forces: n= 

s=  0 force(s,n)=  (-0.0710203055372-0j)
s=  1 force(s,n)=  (-0.065116846004-0j)
actual force: n=  6 MOL[i].f[n]=  0.0200720285873
all forces: n= 

s=  0 force(s,n)=  (0.0200720285873-0j)
s=  1 force(s,n)=  (-0.0243960991635-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0733944319821
all forces: n= 

s=  0 force(s,n)=  (-0.0733944319821-0j)
s=  1 force(s,n)=  (-0.0659489746648-0j)
actual force: n=  8 MOL[i].f[n]=  0.0954189673774
all forces: n= 

s=  0 force(s,n)=  (0.0954189673774-0j)
s=  1 force(s,n)=  (0.09004617067-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0581534407867
all forces: n= 

s=  0 force(s,n)=  (-0.0581534407867-0j)
s=  1 force(s,n)=  (-0.0507049349137-0j)
actual force: n=  10 MOL[i].f[n]=  0.0552079737115
all forces: n= 

s=  0 force(s,n)=  (0.0552079737115-0j)
s=  1 force(s,n)=  (0.0463714161686-0j)
actual force: n=  11 MOL[i].f[n]=  0.0418233132668
all forces: n= 

s=  0 force(s,n)=  (0.0418233132668-0j)
s=  1 force(s,n)=  (0.0311341563087-0j)
actual force: n=  12 MOL[i].f[n]=  0.0743284315676
all forces: n= 

s=  0 force(s,n)=  (0.0743284315676-0j)
s=  1 force(s,n)=  (0.0592057932456-0j)
actual force: n=  13 MOL[i].f[n]=  0.0650184625708
all forces: n= 

s=  0 force(s,n)=  (0.0650184625708-0j)
s=  1 force(s,n)=  (0.0575792761473-0j)
actual force: n=  14 MOL[i].f[n]=  0.0862112959727
all forces: n= 

s=  0 force(s,n)=  (0.0862112959727-0j)
s=  1 force(s,n)=  (0.0887824175826-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0839107512693
all forces: n= 

s=  0 force(s,n)=  (-0.0839107512693-0j)
s=  1 force(s,n)=  (-0.071938992282-0j)
actual force: n=  16 MOL[i].f[n]=  -0.063479053662
all forces: n= 

s=  0 force(s,n)=  (-0.063479053662-0j)
s=  1 force(s,n)=  (-0.0586696215167-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0467136360416
all forces: n= 

s=  0 force(s,n)=  (-0.0467136360416-0j)
s=  1 force(s,n)=  (-0.051754540289-0j)
actual force: n=  18 MOL[i].f[n]=  -0.05256677674
all forces: n= 

s=  0 force(s,n)=  (-0.05256677674-0j)
s=  1 force(s,n)=  (-0.0529346353483-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0150934084662
all forces: n= 

s=  0 force(s,n)=  (-0.0150934084662-0j)
s=  1 force(s,n)=  (-0.014632733662-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00287451391722
all forces: n= 

s=  0 force(s,n)=  (-0.00287451391722-0j)
s=  1 force(s,n)=  (-0.00245995896912-0j)
actual force: n=  21 MOL[i].f[n]=  0.0154241099196
all forces: n= 

s=  0 force(s,n)=  (0.0154241099196-0j)
s=  1 force(s,n)=  (0.0145317958694-0j)
actual force: n=  22 MOL[i].f[n]=  0.0282151244171
all forces: n= 

s=  0 force(s,n)=  (0.0282151244171-0j)
s=  1 force(s,n)=  (0.0282660151935-0j)
actual force: n=  23 MOL[i].f[n]=  0.0514552167851
all forces: n= 

s=  0 force(s,n)=  (0.0514552167851-0j)
s=  1 force(s,n)=  (0.0516345835565-0j)
actual force: n=  24 MOL[i].f[n]=  0.0404522020633
all forces: n= 

s=  0 force(s,n)=  (0.0404522020633-0j)
s=  1 force(s,n)=  (0.0408754894085-0j)
actual force: n=  25 MOL[i].f[n]=  0.0186516327697
all forces: n= 

s=  0 force(s,n)=  (0.0186516327697-0j)
s=  1 force(s,n)=  (0.0190486287062-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00438427184296
all forces: n= 

s=  0 force(s,n)=  (-0.00438427184296-0j)
s=  1 force(s,n)=  (-0.0033961806361-0j)
actual force: n=  27 MOL[i].f[n]=  0.00175584468275
all forces: n= 

s=  0 force(s,n)=  (0.00175584468275-0j)
s=  1 force(s,n)=  (0.00159279538945-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00950955603803
all forces: n= 

s=  0 force(s,n)=  (-0.00950955603803-0j)
s=  1 force(s,n)=  (-0.00897870355246-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0141026264019
all forces: n= 

s=  0 force(s,n)=  (-0.0141026264019-0j)
s=  1 force(s,n)=  (-0.0144016813258-0j)
actual force: n=  30 MOL[i].f[n]=  0.0102494854484
all forces: n= 

s=  0 force(s,n)=  (0.0102494854484-0j)
s=  1 force(s,n)=  (0.0105412555484-0j)
actual force: n=  31 MOL[i].f[n]=  2.43596373103e-05
all forces: n= 

s=  0 force(s,n)=  (2.43596373103e-05-0j)
s=  1 force(s,n)=  (-0.000324958993655-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0103840659236
all forces: n= 

s=  0 force(s,n)=  (-0.0103840659236-0j)
s=  1 force(s,n)=  (-0.0104597016874-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0177425348854
all forces: n= 

s=  0 force(s,n)=  (-0.0177425348854-0j)
s=  1 force(s,n)=  (0.0728568678649-0j)
actual force: n=  34 MOL[i].f[n]=  0.0946936663181
all forces: n= 

s=  0 force(s,n)=  (0.0946936663181-0j)
s=  1 force(s,n)=  (0.0491316830028-0j)
actual force: n=  35 MOL[i].f[n]=  -0.107053766317
all forces: n= 

s=  0 force(s,n)=  (-0.107053766317-0j)
s=  1 force(s,n)=  (0.00212509581122-0j)
actual force: n=  36 MOL[i].f[n]=  0.10561554215
all forces: n= 

s=  0 force(s,n)=  (0.10561554215-0j)
s=  1 force(s,n)=  (0.0937786253732-0j)
actual force: n=  37 MOL[i].f[n]=  -0.145696294158
all forces: n= 

s=  0 force(s,n)=  (-0.145696294158-0j)
s=  1 force(s,n)=  (-0.151018575554-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0156918604621
all forces: n= 

s=  0 force(s,n)=  (-0.0156918604621-0j)
s=  1 force(s,n)=  (-0.0201303721614-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0421229903597
all forces: n= 

s=  0 force(s,n)=  (-0.0421229903597-0j)
s=  1 force(s,n)=  (-0.144894167143-0j)
actual force: n=  40 MOL[i].f[n]=  0.0213598346193
all forces: n= 

s=  0 force(s,n)=  (0.0213598346193-0j)
s=  1 force(s,n)=  (0.0752928297072-0j)
actual force: n=  41 MOL[i].f[n]=  0.0967604796452
all forces: n= 

s=  0 force(s,n)=  (0.0967604796452-0j)
s=  1 force(s,n)=  (0.01399258859-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0127599010894
all forces: n= 

s=  0 force(s,n)=  (-0.0127599010894-0j)
s=  1 force(s,n)=  (-0.0043233047379-0j)
actual force: n=  43 MOL[i].f[n]=  0.0210724296577
all forces: n= 

s=  0 force(s,n)=  (0.0210724296577-0j)
s=  1 force(s,n)=  (0.0207557567633-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0133014648607
all forces: n= 

s=  0 force(s,n)=  (-0.0133014648607-0j)
s=  1 force(s,n)=  (-0.0118544454916-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0652460050144
all forces: n= 

s=  0 force(s,n)=  (-0.0652460050144-0j)
s=  1 force(s,n)=  (0.0199199233071-0j)
actual force: n=  46 MOL[i].f[n]=  0.0906064131557
all forces: n= 

s=  0 force(s,n)=  (0.0906064131557-0j)
s=  1 force(s,n)=  (0.0516816223983-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0397881954983
all forces: n= 

s=  0 force(s,n)=  (-0.0397881954983-0j)
s=  1 force(s,n)=  (-0.0722180930631-0j)
actual force: n=  48 MOL[i].f[n]=  0.268977827142
all forces: n= 

s=  0 force(s,n)=  (0.268977827142-0j)
s=  1 force(s,n)=  (0.202845188416-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00291584127878
all forces: n= 

s=  0 force(s,n)=  (-0.00291584127878-0j)
s=  1 force(s,n)=  (0.00483860274081-0j)
actual force: n=  50 MOL[i].f[n]=  0.00887900823658
all forces: n= 

s=  0 force(s,n)=  (0.00887900823658-0j)
s=  1 force(s,n)=  (0.00170774211193-0j)
actual force: n=  51 MOL[i].f[n]=  0.0268331355074
all forces: n= 

s=  0 force(s,n)=  (0.0268331355074-0j)
s=  1 force(s,n)=  (0.018939805568-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0840884155692
all forces: n= 

s=  0 force(s,n)=  (-0.0840884155692-0j)
s=  1 force(s,n)=  (-0.0576968880143-0j)
actual force: n=  53 MOL[i].f[n]=  -0.184934714372
all forces: n= 

s=  0 force(s,n)=  (-0.184934714372-0j)
s=  1 force(s,n)=  (-0.139800162805-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0978800543673
all forces: n= 

s=  0 force(s,n)=  (-0.0978800543673-0j)
s=  1 force(s,n)=  (-0.0865605157484-0j)
actual force: n=  55 MOL[i].f[n]=  0.00947776451808
all forces: n= 

s=  0 force(s,n)=  (0.00947776451808-0j)
s=  1 force(s,n)=  (0.00159437273051-0j)
actual force: n=  56 MOL[i].f[n]=  0.0133216398404
all forces: n= 

s=  0 force(s,n)=  (0.0133216398404-0j)
s=  1 force(s,n)=  (-0.0279038602448-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0368134620382
all forces: n= 

s=  0 force(s,n)=  (-0.0368134620382-0j)
s=  1 force(s,n)=  (-0.036251378252-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0208345868077
all forces: n= 

s=  0 force(s,n)=  (-0.0208345868077-0j)
s=  1 force(s,n)=  (-0.0199869957828-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0282456127677
all forces: n= 

s=  0 force(s,n)=  (-0.0282456127677-0j)
s=  1 force(s,n)=  (-0.0286772834688-0j)
actual force: n=  60 MOL[i].f[n]=  -0.162670041139
all forces: n= 

s=  0 force(s,n)=  (-0.162670041139-0j)
s=  1 force(s,n)=  (-0.115321081922-0j)
actual force: n=  61 MOL[i].f[n]=  -0.000435501899234
all forces: n= 

s=  0 force(s,n)=  (-0.000435501899234-0j)
s=  1 force(s,n)=  (0.0108935959317-0j)
actual force: n=  62 MOL[i].f[n]=  0.0935039755146
all forces: n= 

s=  0 force(s,n)=  (0.0935039755146-0j)
s=  1 force(s,n)=  (0.084691371516-0j)
actual force: n=  63 MOL[i].f[n]=  0.0118417419366
all forces: n= 

s=  0 force(s,n)=  (0.0118417419366-0j)
s=  1 force(s,n)=  (0.0114202744289-0j)
actual force: n=  64 MOL[i].f[n]=  -0.000592820825017
all forces: n= 

s=  0 force(s,n)=  (-0.000592820825017-0j)
s=  1 force(s,n)=  (0.00239657499328-0j)
actual force: n=  65 MOL[i].f[n]=  0.00261543925646
all forces: n= 

s=  0 force(s,n)=  (0.00261543925646-0j)
s=  1 force(s,n)=  (0.00119522766848-0j)
actual force: n=  66 MOL[i].f[n]=  0.0822531749734
all forces: n= 

s=  0 force(s,n)=  (0.0822531749734-0j)
s=  1 force(s,n)=  (0.0532686025254-0j)
actual force: n=  67 MOL[i].f[n]=  0.0400542137014
all forces: n= 

s=  0 force(s,n)=  (0.0400542137014-0j)
s=  1 force(s,n)=  (0.0360464938435-0j)
actual force: n=  68 MOL[i].f[n]=  0.0702534538885
all forces: n= 

s=  0 force(s,n)=  (0.0702534538885-0j)
s=  1 force(s,n)=  (0.0966604989031-0j)
actual force: n=  69 MOL[i].f[n]=  -0.000728762641703
all forces: n= 

s=  0 force(s,n)=  (-0.000728762641703-0j)
s=  1 force(s,n)=  (-0.00137280223358-0j)
actual force: n=  70 MOL[i].f[n]=  0.00208653037351
all forces: n= 

s=  0 force(s,n)=  (0.00208653037351-0j)
s=  1 force(s,n)=  (0.00268596526373-0j)
actual force: n=  71 MOL[i].f[n]=  0.0126972537939
all forces: n= 

s=  0 force(s,n)=  (0.0126972537939-0j)
s=  1 force(s,n)=  (0.0110405106685-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00556336438537
all forces: n= 

s=  0 force(s,n)=  (-0.00556336438537-0j)
s=  1 force(s,n)=  (-0.00520201100782-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00950886413139
all forces: n= 

s=  0 force(s,n)=  (-0.00950886413139-0j)
s=  1 force(s,n)=  (-0.0100628767294-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0122587314785
all forces: n= 

s=  0 force(s,n)=  (-0.0122587314785-0j)
s=  1 force(s,n)=  (-0.0111601155025-0j)
actual force: n=  75 MOL[i].f[n]=  0.0302342503397
all forces: n= 

s=  0 force(s,n)=  (0.0302342503397-0j)
s=  1 force(s,n)=  (0.0298957083245-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0152421565091
all forces: n= 

s=  0 force(s,n)=  (-0.0152421565091-0j)
s=  1 force(s,n)=  (-0.0150231004772-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0387725604668
all forces: n= 

s=  0 force(s,n)=  (-0.0387725604668-0j)
s=  1 force(s,n)=  (-0.0384326236877-0j)
half  5.08131038717 15.7488411677 -0.107920720721 -113.523618318
end  5.08131038717 14.6696339605 -0.107920720721 0.174990193132
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.08131038717 14.6696339605 -0.107920720721
n= 0 D(0,1,n)=  -5.15097620115
n= 1 D(0,1,n)=  0.399731467859
n= 2 D(0,1,n)=  1.51704184746
n= 3 D(0,1,n)=  0.560495850733
n= 4 D(0,1,n)=  -2.08383965025
n= 5 D(0,1,n)=  0.257750127155
n= 6 D(0,1,n)=  -3.21914281329
n= 7 D(0,1,n)=  -1.52638969868
n= 8 D(0,1,n)=  0.14463418004
n= 9 D(0,1,n)=  3.84437332246
n= 10 D(0,1,n)=  2.0136880579
n= 11 D(0,1,n)=  -4.29140055195
n= 12 D(0,1,n)=  1.34889714881
n= 13 D(0,1,n)=  -4.40956509706
n= 14 D(0,1,n)=  2.71895974554
n= 15 D(0,1,n)=  2.5154821892
n= 16 D(0,1,n)=  4.4450781248
n= 17 D(0,1,n)=  -0.712837292586
n= 18 D(0,1,n)=  -0.568324839914
n= 19 D(0,1,n)=  -0.279854757122
n= 20 D(0,1,n)=  -0.381610618048
n= 21 D(0,1,n)=  1.68536238482
n= 22 D(0,1,n)=  2.28239698324
n= 23 D(0,1,n)=  1.508118492
n= 24 D(0,1,n)=  -0.593919984515
n= 25 D(0,1,n)=  -0.774522817363
n= 26 D(0,1,n)=  -0.174164140982
n= 27 D(0,1,n)=  0.228871307158
n= 28 D(0,1,n)=  -0.190503799031
n= 29 D(0,1,n)=  0.463024797816
n= 30 D(0,1,n)=  -0.486811068365
n= 31 D(0,1,n)=  -0.113519610301
n= 32 D(0,1,n)=  -0.653245501307
n= 33 D(0,1,n)=  -6.04588760127
n= 34 D(0,1,n)=  -0.0119002416116
n= 35 D(0,1,n)=  4.45200110734
n= 36 D(0,1,n)=  0.361523119302
n= 37 D(0,1,n)=  -0.718099632758
n= 38 D(0,1,n)=  -0.989412383297
n= 39 D(0,1,n)=  3.97347152158
n= 40 D(0,1,n)=  0.379916991884
n= 41 D(0,1,n)=  -5.72448101654
n= 42 D(0,1,n)=  0.138949271793
n= 43 D(0,1,n)=  0.491444176245
n= 44 D(0,1,n)=  0.0645662274706
n= 45 D(0,1,n)=  2.3651069983
n= 46 D(0,1,n)=  -0.78066791923
n= 47 D(0,1,n)=  1.09509897283
n= 48 D(0,1,n)=  -0.488122212271
n= 49 D(0,1,n)=  -1.91187723201
n= 50 D(0,1,n)=  2.60924285801
n= 51 D(0,1,n)=  1.56146825859
n= 52 D(0,1,n)=  0.78918747791
n= 53 D(0,1,n)=  0.0512910176943
n= 54 D(0,1,n)=  -1.93898772821
n= 55 D(0,1,n)=  1.1704915046
n= 56 D(0,1,n)=  -3.59116048933
n= 57 D(0,1,n)=  -1.27425762441
n= 58 D(0,1,n)=  1.20183872617
n= 59 D(0,1,n)=  0.977713461386
n= 60 D(0,1,n)=  0.991161100204
n= 61 D(0,1,n)=  1.14813727493
n= 62 D(0,1,n)=  2.82195539636
n= 63 D(0,1,n)=  -0.833346034161
n= 64 D(0,1,n)=  -0.209163979998
n= 65 D(0,1,n)=  -0.545418634865
n= 66 D(0,1,n)=  -1.39112079049
n= 67 D(0,1,n)=  0.0446127740721
n= 68 D(0,1,n)=  -2.76713439009
n= 69 D(0,1,n)=  2.2274031958
n= 70 D(0,1,n)=  -1.68320705442
n= 71 D(0,1,n)=  1.42952964323
n= 72 D(0,1,n)=  0.0790316028662
n= 73 D(0,1,n)=  0.0598401161062
n= 74 D(0,1,n)=  0.0341260218285
n= 75 D(0,1,n)=  0.109299626418
n= 76 D(0,1,n)=  0.266747814108
n= 77 D(0,1,n)=  -0.314188877159
v=  [0.00073282730758863265, 0.00013068223515419448, 0.00026026038054838453, 0.00062072770409294254, 0.000684817464174923, 0.00034620199491365166, -0.00051173143119345819, -0.00034365267918777309, 0.00046513723107903868, -0.00099882050454322955, 1.7494333819366103e-05, 0.00032244266648939036, 0.0005587087001961607, -0.00013035032170838554, -0.00034210825083632495, -6.9132174608282194e-05, -0.0002153401996834949, -0.00069772572484269547, -0.005168457315878356, -0.0021557818659423619, -0.0011207995176344529, 0.00018030562585674554, -0.00032573226138899852, -0.002574053020152128, 0.0012929894178595194, -0.00082461243079282411, 0.00010437244265002174, 0.00026373654504150757, -0.00053400680746010557, 0.0022179109523852111, 0.0011944678612695004, 0.00058813206610734432, -0.0010636438725288039, -0.00030857642653941563, -0.00028731440878119227, 3.4923659184041632e-05, 0.0013792758013663662, -0.0013650441250153632, -2.5257845958735001e-05, 0.0002311697508179004, 0.00018946838101749979, 1.322911895762103e-06, -0.001976957784470902, 0.0035849345325384883, -0.00047479703920897315, 0.00047332762178723558, -0.00012130131534048034, -0.00087026812191508154, -0.00082892122765253293, 0.00047881806203773318, -3.9265466983326409e-05, 0.00072383624385859917, -0.0003970505144156143, 0.00020120668355979522, -0.00033277930956095554, 0.00028251191479996743, -0.00028438349935601219, 0.0017650920619160116, -0.002142394851422176, -0.0030501301977587259, -0.00020289235050116854, 0.00024447461536634117, 0.00062089890014007515, -0.001005838216547851, -0.00080206509184575553, 0.00055037191221849369, -5.4091555806871787e-05, -0.00022741020559917692, 0.00019223190085302592, 0.0013409167640046245, -0.00065598864405575625, 0.0025571321258698984, -0.0002157566270150366, 0.00093295091923301652, -8.8880019419436223e-05, 0.00070249965348029514, 0.00024886139546372022, 0.00038319631195587366]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999730
Pold_max = 1.9998661
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9998661
den_err = 1.9996230
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999898
Pold_max = 1.9999730
den_err = 1.9999098
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999997
den_err = 1.9999986
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999898
Pold_max = 1.9999898
den_err = 1.9999986
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999979
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999898
Pold_max = 1.9999898
den_err = 1.9999979
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999723
Pold_max = 1.9999998
den_err = 0.39999958
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999027
Pold_max = 1.6004978
den_err = 0.31999171
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9385954
Pold_max = 1.5432271
den_err = 0.25597903
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6288348
Pold_max = 1.4527085
den_err = 0.19184994
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5916088
Pold_max = 1.3966331
den_err = 0.13124681
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5662506
Pold_max = 1.3389990
den_err = 0.10582185
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5489908
Pold_max = 1.3225364
den_err = 0.085059618
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5371751
Pold_max = 1.3671868
den_err = 0.068289105
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5290075
Pold_max = 1.4035476
den_err = 0.054794660
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5232994
Pold_max = 1.4302731
den_err = 0.043954441
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5192660
Pold_max = 1.4500200
den_err = 0.035253667
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5163852
Pold_max = 1.4646759
den_err = 0.028273280
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5143056
Pold_max = 1.4755939
den_err = 0.022674572
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5127883
Pold_max = 1.4837521
den_err = 0.018184727
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5116686
Pold_max = 1.4898628
den_err = 0.014584413
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5108319
Pold_max = 1.4944479
den_err = 0.011722246
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5101978
Pold_max = 1.4978921
den_err = 0.0096785802
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5097095
Pold_max = 1.5004800
den_err = 0.0080112493
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5093266
Pold_max = 1.5024236
den_err = 0.0066490596
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5090201
Pold_max = 1.5038808
den_err = 0.0055343802
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5087696
Pold_max = 1.5049699
den_err = 0.0046205928
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5085599
Pold_max = 1.5057800
den_err = 0.0038699973
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5083805
Pold_max = 1.5063779
den_err = 0.0032521056
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5082237
Pold_max = 1.5068143
den_err = 0.0027422551
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5080838
Pold_max = 1.5071275
den_err = 0.0023204872
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5079569
Pold_max = 1.5073468
den_err = 0.0019706402
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5078401
Pold_max = 1.5074942
den_err = 0.0016796172
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5077314
Pold_max = 1.5075867
den_err = 0.0014367958
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5076293
Pold_max = 1.5076374
den_err = 0.0012335517
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5075327
Pold_max = 1.5076562
den_err = 0.0010628746
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5074408
Pold_max = 1.5076508
den_err = 0.00091905937
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5073532
Pold_max = 1.5076272
den_err = 0.00079745595
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5072694
Pold_max = 1.5075899
den_err = 0.00069426853
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5071891
Pold_max = 1.5075426
den_err = 0.00060639332
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5071122
Pold_max = 1.5074879
den_err = 0.00053128756
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5070385
Pold_max = 1.5074282
den_err = 0.00046686401
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5069677
Pold_max = 1.5073650
den_err = 0.00041140555
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5069000
Pold_max = 1.5072997
den_err = 0.00036349628
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5068350
Pold_max = 1.5072333
den_err = 0.00032196579
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5067729
Pold_max = 1.5071666
den_err = 0.00028584400
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5067134
Pold_max = 1.5071003
den_err = 0.00025432465
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5066566
Pold_max = 1.5070348
den_err = 0.00022673566
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5066022
Pold_max = 1.5069705
den_err = 0.00020251510
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5065504
Pold_max = 1.5069077
den_err = 0.00018119160
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5065009
Pold_max = 1.5068466
den_err = 0.00016236849
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5064538
Pold_max = 1.5067874
den_err = 0.00014571079
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5064089
Pold_max = 1.5067301
den_err = 0.00013093468
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5063662
Pold_max = 1.5066748
den_err = 0.00012003379
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5063255
Pold_max = 1.5066217
den_err = 0.00011305814
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5062869
Pold_max = 1.5065706
den_err = 0.00010651957
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5062501
Pold_max = 1.5065215
den_err = 0.00010038244
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5062153
Pold_max = 1.5064746
den_err = 9.4615739e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5061822
Pold_max = 1.5064297
den_err = 8.9192255e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5061508
Pold_max = 1.5063868
den_err = 8.4087869e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5061210
Pold_max = 1.5063459
den_err = 7.9281040e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5060928
Pold_max = 1.5063069
den_err = 7.4752370e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5060661
Pold_max = 1.5062697
den_err = 7.0484264e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5060408
Pold_max = 1.5062343
den_err = 6.6460656e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5060169
Pold_max = 1.5062007
den_err = 6.2666793e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5059942
Pold_max = 1.5061687
den_err = 5.9089051e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5059728
Pold_max = 1.5061383
den_err = 5.5714800e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5059525
Pold_max = 1.5061095
den_err = 5.2532281e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5059333
Pold_max = 1.5060822
den_err = 4.9530512e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5059152
Pold_max = 1.5060562
den_err = 4.6699213e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5058981
Pold_max = 1.5060317
den_err = 4.4028734e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5058820
Pold_max = 1.5060084
den_err = 4.1510005e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5058667
Pold_max = 1.5059863
den_err = 3.9134489e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5058523
Pold_max = 1.5059655
den_err = 3.6894137e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5058387
Pold_max = 1.5059457
den_err = 3.4781360e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5058259
Pold_max = 1.5059270
den_err = 3.2788994e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5058138
Pold_max = 1.5059094
den_err = 3.0910272e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5058024
Pold_max = 1.5058927
den_err = 2.9138805e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5057916
Pold_max = 1.5058769
den_err = 2.7468553e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5057814
Pold_max = 1.5058620
den_err = 2.5893811e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5057719
Pold_max = 1.5058479
den_err = 2.4409187e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5057628
Pold_max = 1.5058346
den_err = 2.3009585e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5057543
Pold_max = 1.5058221
den_err = 2.1690190e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5057463
Pold_max = 1.5058102
den_err = 2.0446454e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5057387
Pold_max = 1.5057990
den_err = 1.9274077e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5057316
Pold_max = 1.5057885
den_err = 1.8169001e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5057249
Pold_max = 1.5057785
den_err = 1.7127390e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5057185
Pold_max = 1.5057691
den_err = 1.6145623e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5057126
Pold_max = 1.5057603
den_err = 1.5220282e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5057069
Pold_max = 1.5057519
den_err = 1.4348138e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5057017
Pold_max = 1.5057441
den_err = 1.3526145e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5056967
Pold_max = 1.5057366
den_err = 1.2751429e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.5056920
Pold_max = 1.5057296
den_err = 1.2021275e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.5056876
Pold_max = 1.5057230
den_err = 1.1333125e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.5056834
Pold_max = 1.5057168
den_err = 1.0684564e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.5056795
Pold_max = 1.5057110
den_err = 1.0073314e-05
Using constant lamb_min = 0.20000000
===============Iteration# 97 =====================
Pmax = 1.5056758
Pold_max = 1.5057055
den_err = 9.4972282e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.8190000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1050000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -505.07035
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7610000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -505.29895
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7770000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.462
actual force: n=  0 MOL[i].f[n]=  -0.0395999110244
all forces: n= 

s=  0 force(s,n)=  (-0.0395999110244-0j)
s=  1 force(s,n)=  (-0.0431372633463-0j)
actual force: n=  1 MOL[i].f[n]=  0.000348815931462
all forces: n= 

s=  0 force(s,n)=  (0.000348815931462-0j)
s=  1 force(s,n)=  (0.000504414423233-0j)
actual force: n=  2 MOL[i].f[n]=  -0.00448237282964
all forces: n= 

s=  0 force(s,n)=  (-0.00448237282964-0j)
s=  1 force(s,n)=  (0.00299512977381-0j)
actual force: n=  3 MOL[i].f[n]=  -0.135151016293
all forces: n= 

s=  0 force(s,n)=  (-0.135151016293-0j)
s=  1 force(s,n)=  (-0.11727092206-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0702149650986
all forces: n= 

s=  0 force(s,n)=  (-0.0702149650986-0j)
s=  1 force(s,n)=  (-0.0692412171564-0j)
actual force: n=  5 MOL[i].f[n]=  -0.131408520204
all forces: n= 

s=  0 force(s,n)=  (-0.131408520204-0j)
s=  1 force(s,n)=  (-0.126030530593-0j)
actual force: n=  6 MOL[i].f[n]=  0.0392203632541
all forces: n= 

s=  0 force(s,n)=  (0.0392203632541-0j)
s=  1 force(s,n)=  (-0.00278583624472-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0700210676913
all forces: n= 

s=  0 force(s,n)=  (-0.0700210676913-0j)
s=  1 force(s,n)=  (-0.0627037610381-0j)
actual force: n=  8 MOL[i].f[n]=  0.0845940618091
all forces: n= 

s=  0 force(s,n)=  (0.0845940618091-0j)
s=  1 force(s,n)=  (0.0809702741866-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0190382365791
all forces: n= 

s=  0 force(s,n)=  (-0.0190382365791-0j)
s=  1 force(s,n)=  (-0.0121595404853-0j)
actual force: n=  10 MOL[i].f[n]=  0.0634018404672
all forces: n= 

s=  0 force(s,n)=  (0.0634018404672-0j)
s=  1 force(s,n)=  (0.0547556536337-0j)
actual force: n=  11 MOL[i].f[n]=  0.0302275232437
all forces: n= 

s=  0 force(s,n)=  (0.0302275232437-0j)
s=  1 force(s,n)=  (0.0191702230833-0j)
actual force: n=  12 MOL[i].f[n]=  0.0630724373941
all forces: n= 

s=  0 force(s,n)=  (0.0630724373941-0j)
s=  1 force(s,n)=  (0.0486195787019-0j)
actual force: n=  13 MOL[i].f[n]=  0.0803161932686
all forces: n= 

s=  0 force(s,n)=  (0.0803161932686-0j)
s=  1 force(s,n)=  (0.0733417920466-0j)
actual force: n=  14 MOL[i].f[n]=  0.128833760702
all forces: n= 

s=  0 force(s,n)=  (0.128833760702-0j)
s=  1 force(s,n)=  (0.131554579768-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0672037110373
all forces: n= 

s=  0 force(s,n)=  (-0.0672037110373-0j)
s=  1 force(s,n)=  (-0.0557835650406-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0546722964143
all forces: n= 

s=  0 force(s,n)=  (-0.0546722964143-0j)
s=  1 force(s,n)=  (-0.0500564424465-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0378033983974
all forces: n= 

s=  0 force(s,n)=  (-0.0378033983974-0j)
s=  1 force(s,n)=  (-0.0423804232081-0j)
actual force: n=  18 MOL[i].f[n]=  0.0334675387871
all forces: n= 

s=  0 force(s,n)=  (0.0334675387871-0j)
s=  1 force(s,n)=  (0.0330633415379-0j)
actual force: n=  19 MOL[i].f[n]=  0.0116494661878
all forces: n= 

s=  0 force(s,n)=  (0.0116494661878-0j)
s=  1 force(s,n)=  (0.0120918714557-0j)
actual force: n=  20 MOL[i].f[n]=  0.00700473689212
all forces: n= 

s=  0 force(s,n)=  (0.00700473689212-0j)
s=  1 force(s,n)=  (0.00737584461483-0j)
actual force: n=  21 MOL[i].f[n]=  0.0303089201214
all forces: n= 

s=  0 force(s,n)=  (0.0303089201214-0j)
s=  1 force(s,n)=  (0.0294452385982-0j)
actual force: n=  22 MOL[i].f[n]=  0.0513629841827
all forces: n= 

s=  0 force(s,n)=  (0.0513629841827-0j)
s=  1 force(s,n)=  (0.0513483075224-0j)
actual force: n=  23 MOL[i].f[n]=  0.102269352836
all forces: n= 

s=  0 force(s,n)=  (0.102269352836-0j)
s=  1 force(s,n)=  (0.102431028299-0j)
actual force: n=  24 MOL[i].f[n]=  0.0217928191539
all forces: n= 

s=  0 force(s,n)=  (0.0217928191539-0j)
s=  1 force(s,n)=  (0.0222166294221-0j)
actual force: n=  25 MOL[i].f[n]=  0.0111374135916
all forces: n= 

s=  0 force(s,n)=  (0.0111374135916-0j)
s=  1 force(s,n)=  (0.0115023320176-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00474980882481
all forces: n= 

s=  0 force(s,n)=  (-0.00474980882481-0j)
s=  1 force(s,n)=  (-0.00381688095416-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00615378327238
all forces: n= 

s=  0 force(s,n)=  (-0.00615378327238-0j)
s=  1 force(s,n)=  (-0.00626980344954-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0239829344301
all forces: n= 

s=  0 force(s,n)=  (-0.0239829344301-0j)
s=  1 force(s,n)=  (-0.0235740448467-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0399567373441
all forces: n= 

s=  0 force(s,n)=  (-0.0399567373441-0j)
s=  1 force(s,n)=  (-0.0401534476473-0j)
actual force: n=  30 MOL[i].f[n]=  -0.00138403752955
all forces: n= 

s=  0 force(s,n)=  (-0.00138403752955-0j)
s=  1 force(s,n)=  (-0.00113493142247-0j)
actual force: n=  31 MOL[i].f[n]=  0.000206592273366
all forces: n= 

s=  0 force(s,n)=  (0.000206592273366-0j)
s=  1 force(s,n)=  (-2.69314799915e-05-0j)
actual force: n=  32 MOL[i].f[n]=  0.00136164095294
all forces: n= 

s=  0 force(s,n)=  (0.00136164095294-0j)
s=  1 force(s,n)=  (0.00125295684477-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0157173311987
all forces: n= 

s=  0 force(s,n)=  (-0.0157173311987-0j)
s=  1 force(s,n)=  (0.0744555753296-0j)
actual force: n=  34 MOL[i].f[n]=  0.0896425417488
all forces: n= 

s=  0 force(s,n)=  (0.0896425417488-0j)
s=  1 force(s,n)=  (0.0458080803615-0j)
actual force: n=  35 MOL[i].f[n]=  -0.107853806804
all forces: n= 

s=  0 force(s,n)=  (-0.107853806804-0j)
s=  1 force(s,n)=  (-0.000946886317472-0j)
actual force: n=  36 MOL[i].f[n]=  0.0970290193526
all forces: n= 

s=  0 force(s,n)=  (0.0970290193526-0j)
s=  1 force(s,n)=  (0.0850417228211-0j)
actual force: n=  37 MOL[i].f[n]=  -0.134295271572
all forces: n= 

s=  0 force(s,n)=  (-0.134295271572-0j)
s=  1 force(s,n)=  (-0.139701146895-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0140043916369
all forces: n= 

s=  0 force(s,n)=  (-0.0140043916369-0j)
s=  1 force(s,n)=  (-0.0184153316526-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0780986523078
all forces: n= 

s=  0 force(s,n)=  (-0.0780986523078-0j)
s=  1 force(s,n)=  (-0.18129734687-0j)
actual force: n=  40 MOL[i].f[n]=  0.0742291140981
all forces: n= 

s=  0 force(s,n)=  (0.0742291140981-0j)
s=  1 force(s,n)=  (0.127428203801-0j)
actual force: n=  41 MOL[i].f[n]=  0.0971922903721
all forces: n= 

s=  0 force(s,n)=  (0.0971922903721-0j)
s=  1 force(s,n)=  (0.0166355479421-0j)
actual force: n=  42 MOL[i].f[n]=  0.0337365254768
all forces: n= 

s=  0 force(s,n)=  (0.0337365254768-0j)
s=  1 force(s,n)=  (0.042406014895-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0392867133167
all forces: n= 

s=  0 force(s,n)=  (-0.0392867133167-0j)
s=  1 force(s,n)=  (-0.039790485174-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0199824610359
all forces: n= 

s=  0 force(s,n)=  (-0.0199824610359-0j)
s=  1 force(s,n)=  (-0.0184205415415-0j)
actual force: n=  45 MOL[i].f[n]=  -0.082993127163
all forces: n= 

s=  0 force(s,n)=  (-0.082993127163-0j)
s=  1 force(s,n)=  (0.00175012982359-0j)
actual force: n=  46 MOL[i].f[n]=  0.0987876976369
all forces: n= 

s=  0 force(s,n)=  (0.0987876976369-0j)
s=  1 force(s,n)=  (0.0576617400386-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0102112581253
all forces: n= 

s=  0 force(s,n)=  (-0.0102112581253-0j)
s=  1 force(s,n)=  (-0.0466423771704-0j)
actual force: n=  48 MOL[i].f[n]=  0.29087146192
all forces: n= 

s=  0 force(s,n)=  (0.29087146192-0j)
s=  1 force(s,n)=  (0.223574965941-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00142480522573
all forces: n= 

s=  0 force(s,n)=  (-0.00142480522573-0j)
s=  1 force(s,n)=  (0.00817456105343-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0354621930053
all forces: n= 

s=  0 force(s,n)=  (-0.0354621930053-0j)
s=  1 force(s,n)=  (-0.0405674053578-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0234685659324
all forces: n= 

s=  0 force(s,n)=  (-0.0234685659324-0j)
s=  1 force(s,n)=  (-0.0310536525957-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0923027668535
all forces: n= 

s=  0 force(s,n)=  (-0.0923027668535-0j)
s=  1 force(s,n)=  (-0.0655172930476-0j)
actual force: n=  53 MOL[i].f[n]=  -0.187297287762
all forces: n= 

s=  0 force(s,n)=  (-0.187297287762-0j)
s=  1 force(s,n)=  (-0.138800165935-0j)
actual force: n=  54 MOL[i].f[n]=  -0.073984425417
all forces: n= 

s=  0 force(s,n)=  (-0.073984425417-0j)
s=  1 force(s,n)=  (-0.0626577390126-0j)
actual force: n=  55 MOL[i].f[n]=  0.013275779763
all forces: n= 

s=  0 force(s,n)=  (0.013275779763-0j)
s=  1 force(s,n)=  (0.00539965854524-0j)
actual force: n=  56 MOL[i].f[n]=  0.0330118802435
all forces: n= 

s=  0 force(s,n)=  (0.0330118802435-0j)
s=  1 force(s,n)=  (-0.0107191940772-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0382180685218
all forces: n= 

s=  0 force(s,n)=  (-0.0382180685218-0j)
s=  1 force(s,n)=  (-0.0371587245576-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0228418067131
all forces: n= 

s=  0 force(s,n)=  (-0.0228418067131-0j)
s=  1 force(s,n)=  (-0.0226529352337-0j)
actual force: n=  59 MOL[i].f[n]=  0.0112905744748
all forces: n= 

s=  0 force(s,n)=  (0.0112905744748-0j)
s=  1 force(s,n)=  (0.0105920091648-0j)
actual force: n=  60 MOL[i].f[n]=  -0.147510387446
all forces: n= 

s=  0 force(s,n)=  (-0.147510387446-0j)
s=  1 force(s,n)=  (-0.0989619277257-0j)
actual force: n=  61 MOL[i].f[n]=  -0.00719826113445
all forces: n= 

s=  0 force(s,n)=  (-0.00719826113445-0j)
s=  1 force(s,n)=  (0.0042687585701-0j)
actual force: n=  62 MOL[i].f[n]=  0.0685820699884
all forces: n= 

s=  0 force(s,n)=  (0.0685820699884-0j)
s=  1 force(s,n)=  (0.0590839000431-0j)
actual force: n=  63 MOL[i].f[n]=  0.037165603514
all forces: n= 

s=  0 force(s,n)=  (0.037165603514-0j)
s=  1 force(s,n)=  (0.0366484096785-0j)
actual force: n=  64 MOL[i].f[n]=  0.00623286155382
all forces: n= 

s=  0 force(s,n)=  (0.00623286155382-0j)
s=  1 force(s,n)=  (0.00956545399192-0j)
actual force: n=  65 MOL[i].f[n]=  0.00666053391288
all forces: n= 

s=  0 force(s,n)=  (0.00666053391288-0j)
s=  1 force(s,n)=  (0.00504905912031-0j)
actual force: n=  66 MOL[i].f[n]=  0.090686105126
all forces: n= 

s=  0 force(s,n)=  (0.090686105126-0j)
s=  1 force(s,n)=  (0.0618463492791-0j)
actual force: n=  67 MOL[i].f[n]=  0.0428722194034
all forces: n= 

s=  0 force(s,n)=  (0.0428722194034-0j)
s=  1 force(s,n)=  (0.0381502163828-0j)
actual force: n=  68 MOL[i].f[n]=  0.0654177241915
all forces: n= 

s=  0 force(s,n)=  (0.0654177241915-0j)
s=  1 force(s,n)=  (0.0932435502758-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0307718032025
all forces: n= 

s=  0 force(s,n)=  (-0.0307718032025-0j)
s=  1 force(s,n)=  (-0.0312414492663-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00272542607324
all forces: n= 

s=  0 force(s,n)=  (-0.00272542607324-0j)
s=  1 force(s,n)=  (-0.00232066931042-0j)
actual force: n=  71 MOL[i].f[n]=  0.00278351763326
all forces: n= 

s=  0 force(s,n)=  (0.00278351763326-0j)
s=  1 force(s,n)=  (0.00129582504913-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0046750522699
all forces: n= 

s=  0 force(s,n)=  (-0.0046750522699-0j)
s=  1 force(s,n)=  (-0.00435358757219-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00873081744545
all forces: n= 

s=  0 force(s,n)=  (-0.00873081744545-0j)
s=  1 force(s,n)=  (-0.0092516802117-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00874981142411
all forces: n= 

s=  0 force(s,n)=  (-0.00874981142411-0j)
s=  1 force(s,n)=  (-0.00769159147889-0j)
actual force: n=  75 MOL[i].f[n]=  0.026617315094
all forces: n= 

s=  0 force(s,n)=  (0.026617315094-0j)
s=  1 force(s,n)=  (0.0261983336205-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0157663881378
all forces: n= 

s=  0 force(s,n)=  (-0.0157663881378-0j)
s=  1 force(s,n)=  (-0.0151644370029-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0372676198571
all forces: n= 

s=  0 force(s,n)=  (-0.0372676198571-0j)
s=  1 force(s,n)=  (-0.0370651522318-0j)
half  5.09372494125 13.5904267533 -0.135151016293 -113.522671998
end  5.09372494125 12.2389165904 -0.135151016293 0.173533219687
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.09372494125 12.2389165904 -0.135151016293
n= 0 D(0,1,n)=  3.20949323527
n= 1 D(0,1,n)=  0.58572470906
n= 2 D(0,1,n)=  -1.0940437508
n= 3 D(0,1,n)=  -0.826166273968
n= 4 D(0,1,n)=  -0.981329490693
n= 5 D(0,1,n)=  0.771260274772
n= 6 D(0,1,n)=  -2.51105578844
n= 7 D(0,1,n)=  -1.9277116746
n= 8 D(0,1,n)=  -1.24735940799
n= 9 D(0,1,n)=  -0.670130148241
n= 10 D(0,1,n)=  -1.02497567917
n= 11 D(0,1,n)=  0.219120127605
n= 12 D(0,1,n)=  0.811324389856
n= 13 D(0,1,n)=  -0.588691251309
n= 14 D(0,1,n)=  -1.79892527398
n= 15 D(0,1,n)=  0.328274823021
n= 16 D(0,1,n)=  1.2304195014
n= 17 D(0,1,n)=  -0.781818055935
n= 18 D(0,1,n)=  -2.21836676038
n= 19 D(0,1,n)=  -0.805420188332
n= 20 D(0,1,n)=  -0.870615824617
n= 21 D(0,1,n)=  1.3767957221
n= 22 D(0,1,n)=  1.41538652053
n= 23 D(0,1,n)=  1.50144076507
n= 24 D(0,1,n)=  1.71849988915
n= 25 D(0,1,n)=  1.80490570809
n= 26 D(0,1,n)=  0.665498994097
n= 27 D(0,1,n)=  -0.354424777803
n= 28 D(0,1,n)=  -0.1743601117
n= 29 D(0,1,n)=  -0.498220813745
n= 30 D(0,1,n)=  0.0184828672015
n= 31 D(0,1,n)=  0.237408607283
n= 32 D(0,1,n)=  1.04031435396
n= 33 D(0,1,n)=  2.05973257678
n= 34 D(0,1,n)=  -0.871567093092
n= 35 D(0,1,n)=  -2.03259212709
n= 36 D(0,1,n)=  -0.550032755653
n= 37 D(0,1,n)=  0.804389700461
n= 38 D(0,1,n)=  -0.662885726913
n= 39 D(0,1,n)=  0.438137843306
n= 40 D(0,1,n)=  1.94560831311
n= 41 D(0,1,n)=  4.74963779915
n= 42 D(0,1,n)=  -0.3160903306
n= 43 D(0,1,n)=  -1.53257015679
n= 44 D(0,1,n)=  -0.421462291484
n= 45 D(0,1,n)=  -3.37613152063
n= 46 D(0,1,n)=  -0.680826259124
n= 47 D(0,1,n)=  2.75592065432
n= 48 D(0,1,n)=  -1.12845018821
n= 49 D(0,1,n)=  2.04450626304
n= 50 D(0,1,n)=  -0.277562883408
n= 51 D(0,1,n)=  -0.701463568593
n= 52 D(0,1,n)=  -0.403944912118
n= 53 D(0,1,n)=  -1.81579480268
n= 54 D(0,1,n)=  -0.754971381476
n= 55 D(0,1,n)=  -3.07107993672
n= 56 D(0,1,n)=  0.318301291537
n= 57 D(0,1,n)=  -0.838063300662
n= 58 D(0,1,n)=  0.470361046412
n= 59 D(0,1,n)=  -0.28318723334
n= 60 D(0,1,n)=  -0.382549314392
n= 61 D(0,1,n)=  2.44796571572
n= 62 D(0,1,n)=  0.979909924194
n= 63 D(0,1,n)=  0.289133296158
n= 64 D(0,1,n)=  -0.0344533879798
n= 65 D(0,1,n)=  0.31330629545
n= 66 D(0,1,n)=  0.887352581362
n= 67 D(0,1,n)=  -2.52795675004
n= 68 D(0,1,n)=  -2.91552960396
n= 69 D(0,1,n)=  3.73056465287
n= 70 D(0,1,n)=  1.87803280857
n= 71 D(0,1,n)=  1.22983114447
n= 72 D(0,1,n)=  0.130762428554
n= 73 D(0,1,n)=  0.0783600779343
n= 74 D(0,1,n)=  0.105819871395
n= 75 D(0,1,n)=  -0.370658196577
n= 76 D(0,1,n)=  -0.318182079942
n= 77 D(0,1,n)=  0.0496362999239
v=  [0.00069665366521717365, 0.0001310008707882599, 0.00025616583216379158, 0.00049727024161234088, 0.00062067764742035358, 0.00022616321978831904, -0.00047590449731073456, -0.00040761537495178057, 0.0005424120344680593, -0.001016211512340499, 7.54105119981922e-05, 0.00035005484003489357, 0.00061632397595741352, -5.698325656157682e-05, -0.0002244214615372053, -0.00013052127741717569, -0.00026528213255546052, -0.00073225829268635395, -0.0048041610228513115, -0.0020289766839131336, -0.0010445525100590777, 0.00051022015336672625, 0.00023335709548308819, -0.0014608445955560955, 0.0015302056434947542, -0.00070338097391327878, 5.2670470823705383e-05, 0.00019675222185954841, -0.00079506257748186422, 0.0017829793194224946, 0.0011794025245372699, 0.00059038083617179158, -0.0010488223239606225, -0.0003208879825075984, -0.0002170964337370374, -4.9559397262762147e-05, 0.0024354428619638387, -0.002826856716496638, -0.00017769654161224835, 0.00016999422955588003, 0.00024761285103816477, 7.7454686906790353e-05, -0.0016097335541800817, 0.0031572961538236157, -0.00069230740133207074, 0.00039751523676864622, -3.1060939729088569e-05, -0.000879595880236516, -0.00056321658419778852, 0.0004775165339950862, -7.1659395512371958e-05, 0.00070239822824070598, -0.00048136704926842171, 3.0114756093494922e-05, -0.00040036244489787692, 0.00029463904581934514, -0.00025422787730925421, 0.0013490859499130782, -0.0023910293735052504, -0.002927231574902745, -0.00033763982501555336, 0.00023789916311813634, 0.00068354710334761904, -0.0006012882532421118, -0.00073421999652963294, 0.00062287224842423074, 2.8748194334704782e-05, -0.00018824738193996685, 0.00025198954420227704, 0.0010059637246506187, -0.00068565508059041332, 0.0025874308927384135, -0.00026664486897583927, 0.00083791541480866762, -0.00018412227451223109, 0.00099223082495206584, 7.7243255582743248e-05, -2.2464105747907911e-05]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999726
Pold_max = 1.9998458
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9998458
den_err = 1.9996002
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999895
Pold_max = 1.9999726
den_err = 1.9999000
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999979
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999927
Pold_max = 1.9999895
den_err = 1.9999979
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999962
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999927
Pold_max = 1.9999927
den_err = 1.9999962
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999819
Pold_max = 1.9999997
den_err = 0.39999925
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998888
Pold_max = 1.6007039
den_err = 0.31999493
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9226891
Pold_max = 1.4920391
den_err = 0.25597627
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6252278
Pold_max = 1.4074711
den_err = 0.18859347
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5888663
Pold_max = 1.3512542
den_err = 0.12547666
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5636865
Pold_max = 1.3211948
den_err = 0.10099716
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5465317
Pold_max = 1.3364287
den_err = 0.081033395
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5348392
Pold_max = 1.3776497
den_err = 0.064941373
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5268092
Pold_max = 1.4114261
den_err = 0.052182715
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5212388
Pold_max = 1.4361087
den_err = 0.041924683
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5173332
Pold_max = 1.4542488
den_err = 0.033681320
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5145663
Pold_max = 1.4676468
den_err = 0.027058847
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5125861
Pold_max = 1.4775841
den_err = 0.021739366
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5111547
Pold_max = 1.4849805
den_err = 0.017466820
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5101093
Pold_max = 1.4905017
den_err = 0.014035225
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5093375
Pold_max = 1.4946323
den_err = 0.011279007
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5087606
Pold_max = 1.4977277
den_err = 0.0090651357
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5083236
Pold_max = 1.5000496
den_err = 0.0072867645
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5079872
Pold_max = 1.5017918
den_err = 0.0058580930
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5077238
Pold_max = 1.5030982
den_err = 0.0047102316
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5075132
Pold_max = 1.5040760
den_err = 0.0037878724
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5073414
Pold_max = 1.5048055
den_err = 0.0030466137
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5071980
Pold_max = 1.5053471
den_err = 0.0026135539
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5070756
Pold_max = 1.5057460
den_err = 0.0022477253
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5069689
Pold_max = 1.5060364
den_err = 0.0019349599
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5068739
Pold_max = 1.5062442
den_err = 0.0016677847
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5067880
Pold_max = 1.5063891
den_err = 0.0014396077
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5067092
Pold_max = 1.5064861
den_err = 0.0012446867
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5066359
Pold_max = 1.5065465
den_err = 0.0010780655
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5065671
Pold_max = 1.5065790
den_err = 0.00093549527
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5065022
Pold_max = 1.5065904
den_err = 0.00081335118
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5064405
Pold_max = 1.5065857
den_err = 0.00070855245
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5063816
Pold_max = 1.5065690
den_err = 0.00061848737
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5063254
Pold_max = 1.5065433
den_err = 0.00054094578
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5062715
Pold_max = 1.5065110
den_err = 0.00047405943
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5062199
Pold_max = 1.5064739
den_err = 0.00041624994
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5061703
Pold_max = 1.5064334
den_err = 0.00036618392
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5061228
Pold_max = 1.5063907
den_err = 0.00032273459
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5060773
Pold_max = 1.5063466
den_err = 0.00028494917
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5060336
Pold_max = 1.5063018
den_err = 0.00025202123
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5059918
Pold_max = 1.5062569
den_err = 0.00022326741
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5059517
Pold_max = 1.5062123
den_err = 0.00019810786
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5059134
Pold_max = 1.5061682
den_err = 0.00017604975
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5058768
Pold_max = 1.5061249
den_err = 0.00015667352
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5058418
Pold_max = 1.5060826
den_err = 0.00013962131
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5058084
Pold_max = 1.5060414
den_err = 0.00012458729
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5057765
Pold_max = 1.5060015
den_err = 0.00011187721
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5057462
Pold_max = 1.5059629
den_err = 0.00010507678
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5057173
Pold_max = 1.5059256
den_err = 9.8732088e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5056897
Pold_max = 1.5058897
den_err = 9.2802317e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5056636
Pold_max = 1.5058552
den_err = 8.7252283e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5056387
Pold_max = 1.5058221
den_err = 8.2051416e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5056150
Pold_max = 1.5057904
den_err = 7.7172927e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5055926
Pold_max = 1.5057601
den_err = 7.2593141e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5055713
Pold_max = 1.5057311
den_err = 6.8290966e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5055511
Pold_max = 1.5057034
den_err = 6.4247472e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5055320
Pold_max = 1.5056770
den_err = 6.0445544e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5055138
Pold_max = 1.5056518
den_err = 5.6869612e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5054966
Pold_max = 1.5056278
den_err = 5.3505430e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5054804
Pold_max = 1.5056050
den_err = 5.0339893e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5054650
Pold_max = 1.5055833
den_err = 4.7360893e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5054504
Pold_max = 1.5055627
den_err = 4.4557201e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5054367
Pold_max = 1.5055432
den_err = 4.1918368e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5054236
Pold_max = 1.5055246
den_err = 3.9434643e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5054113
Pold_max = 1.5055070
den_err = 3.7096908e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5053997
Pold_max = 1.5054904
den_err = 3.4896618e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5053888
Pold_max = 1.5054746
den_err = 3.2825752e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5053784
Pold_max = 1.5054596
den_err = 3.0876775e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5053686
Pold_max = 1.5054454
den_err = 2.9042598e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5053594
Pold_max = 1.5054320
den_err = 2.7316548e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5053507
Pold_max = 1.5054193
den_err = 2.5692341e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5053425
Pold_max = 1.5054074
den_err = 2.4164054e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5053348
Pold_max = 1.5053960
den_err = 2.2726106e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5053275
Pold_max = 1.5053853
den_err = 2.1373234e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5053206
Pold_max = 1.5053752
den_err = 2.0100475e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5053142
Pold_max = 1.5053657
den_err = 1.8903152e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5053081
Pold_max = 1.5053567
den_err = 1.7776851e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5053023
Pold_max = 1.5053482
den_err = 1.6717413e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5052969
Pold_max = 1.5053401
den_err = 1.5720915e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5052918
Pold_max = 1.5053326
den_err = 1.4783660e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5052870
Pold_max = 1.5053254
den_err = 1.3902162e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5052825
Pold_max = 1.5053187
den_err = 1.3073137e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5052782
Pold_max = 1.5053124
den_err = 1.2293488e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5052742
Pold_max = 1.5053064
den_err = 1.1560297e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5052705
Pold_max = 1.5053008
den_err = 1.0870818e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5052669
Pold_max = 1.5052955
den_err = 1.0222461e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.5052636
Pold_max = 1.5052905
den_err = 9.6127871e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.8340000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1040000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -505.28285
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7460000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -505.51141
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7300000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.43
actual force: n=  0 MOL[i].f[n]=  -0.156667882243
all forces: n= 

s=  0 force(s,n)=  (-0.156667882243-0j)
s=  1 force(s,n)=  (-0.160058054858-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0369750735288
all forces: n= 

s=  0 force(s,n)=  (-0.0369750735288-0j)
s=  1 force(s,n)=  (-0.0367654997664-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0259376435263
all forces: n= 

s=  0 force(s,n)=  (-0.0259376435263-0j)
s=  1 force(s,n)=  (-0.0184503490207-0j)
actual force: n=  3 MOL[i].f[n]=  -0.152254050993
all forces: n= 

s=  0 force(s,n)=  (-0.152254050993-0j)
s=  1 force(s,n)=  (-0.135388818113-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0922382090679
all forces: n= 

s=  0 force(s,n)=  (-0.0922382090679-0j)
s=  1 force(s,n)=  (-0.0914066259709-0j)
actual force: n=  5 MOL[i].f[n]=  -0.169865728663
all forces: n= 

s=  0 force(s,n)=  (-0.169865728663-0j)
s=  1 force(s,n)=  (-0.165123951457-0j)
actual force: n=  6 MOL[i].f[n]=  0.0552509324124
all forces: n= 

s=  0 force(s,n)=  (0.0552509324124-0j)
s=  1 force(s,n)=  (0.0146955009628-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0670377746565
all forces: n= 

s=  0 force(s,n)=  (-0.0670377746565-0j)
s=  1 force(s,n)=  (-0.0590708611591-0j)
actual force: n=  8 MOL[i].f[n]=  0.0715759956394
all forces: n= 

s=  0 force(s,n)=  (0.0715759956394-0j)
s=  1 force(s,n)=  (0.070209607799-0j)
actual force: n=  9 MOL[i].f[n]=  0.0231002189839
all forces: n= 

s=  0 force(s,n)=  (0.0231002189839-0j)
s=  1 force(s,n)=  (0.0294752504209-0j)
actual force: n=  10 MOL[i].f[n]=  0.0738658207331
all forces: n= 

s=  0 force(s,n)=  (0.0738658207331-0j)
s=  1 force(s,n)=  (0.0649132273188-0j)
actual force: n=  11 MOL[i].f[n]=  0.020506426611
all forces: n= 

s=  0 force(s,n)=  (0.020506426611-0j)
s=  1 force(s,n)=  (0.00850379202728-0j)
actual force: n=  12 MOL[i].f[n]=  0.0478518176538
all forces: n= 

s=  0 force(s,n)=  (0.0478518176538-0j)
s=  1 force(s,n)=  (0.0335571345451-0j)
actual force: n=  13 MOL[i].f[n]=  0.0893749115465
all forces: n= 

s=  0 force(s,n)=  (0.0893749115465-0j)
s=  1 force(s,n)=  (0.0826542171451-0j)
actual force: n=  14 MOL[i].f[n]=  0.159669641766
all forces: n= 

s=  0 force(s,n)=  (0.159669641766-0j)
s=  1 force(s,n)=  (0.162713599859-0j)
actual force: n=  15 MOL[i].f[n]=  -0.047339739411
all forces: n= 

s=  0 force(s,n)=  (-0.047339739411-0j)
s=  1 force(s,n)=  (-0.0361612215167-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0439915560265
all forces: n= 

s=  0 force(s,n)=  (-0.0439915560265-0j)
s=  1 force(s,n)=  (-0.0395255783626-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0277441688342
all forces: n= 

s=  0 force(s,n)=  (-0.0277441688342-0j)
s=  1 force(s,n)=  (-0.0323203387706-0j)
actual force: n=  18 MOL[i].f[n]=  0.140717859495
all forces: n= 

s=  0 force(s,n)=  (0.140717859495-0j)
s=  1 force(s,n)=  (0.140291335886-0j)
actual force: n=  19 MOL[i].f[n]=  0.0440134245978
all forces: n= 

s=  0 force(s,n)=  (0.0440134245978-0j)
s=  1 force(s,n)=  (0.0444452548665-0j)
actual force: n=  20 MOL[i].f[n]=  0.0176312508689
all forces: n= 

s=  0 force(s,n)=  (0.0176312508689-0j)
s=  1 force(s,n)=  (0.0179538909714-0j)
actual force: n=  21 MOL[i].f[n]=  0.0390877055567
all forces: n= 

s=  0 force(s,n)=  (0.0390877055567-0j)
s=  1 force(s,n)=  (0.0382271284068-0j)
actual force: n=  22 MOL[i].f[n]=  0.0650314076583
all forces: n= 

s=  0 force(s,n)=  (0.0650314076583-0j)
s=  1 force(s,n)=  (0.064933775444-0j)
actual force: n=  23 MOL[i].f[n]=  0.131837606378
all forces: n= 

s=  0 force(s,n)=  (0.131837606378-0j)
s=  1 force(s,n)=  (0.132015572191-0j)
actual force: n=  24 MOL[i].f[n]=  -0.00116761195087
all forces: n= 

s=  0 force(s,n)=  (-0.00116761195087-0j)
s=  1 force(s,n)=  (-0.000753957930557-0j)
actual force: n=  25 MOL[i].f[n]=  0.000765929952684
all forces: n= 

s=  0 force(s,n)=  (0.000765929952684-0j)
s=  1 force(s,n)=  (0.00108070463227-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0051895448474
all forces: n= 

s=  0 force(s,n)=  (-0.0051895448474-0j)
s=  1 force(s,n)=  (-0.0043065411449-0j)
actual force: n=  27 MOL[i].f[n]=  -0.011878962036
all forces: n= 

s=  0 force(s,n)=  (-0.011878962036-0j)
s=  1 force(s,n)=  (-0.0119593004828-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0340253107021
all forces: n= 

s=  0 force(s,n)=  (-0.0340253107021-0j)
s=  1 force(s,n)=  (-0.0337395705873-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0571035122148
all forces: n= 

s=  0 force(s,n)=  (-0.0571035122148-0j)
s=  1 force(s,n)=  (-0.0572083054782-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0126628451326
all forces: n= 

s=  0 force(s,n)=  (-0.0126628451326-0j)
s=  1 force(s,n)=  (-0.0124398406028-0j)
actual force: n=  31 MOL[i].f[n]=  2.53904997111e-05
all forces: n= 

s=  0 force(s,n)=  (2.53904997111e-05-0j)
s=  1 force(s,n)=  (-0.000104697537637-0j)
actual force: n=  32 MOL[i].f[n]=  0.0123633917147
all forces: n= 

s=  0 force(s,n)=  (0.0123633917147-0j)
s=  1 force(s,n)=  (0.0122147068463-0j)
actual force: n=  33 MOL[i].f[n]=  -0.00421559177821
all forces: n= 

s=  0 force(s,n)=  (-0.00421559177821-0j)
s=  1 force(s,n)=  (0.0856356548213-0j)
actual force: n=  34 MOL[i].f[n]=  0.0680161993517
all forces: n= 

s=  0 force(s,n)=  (0.0680161993517-0j)
s=  1 force(s,n)=  (0.025356789433-0j)
actual force: n=  35 MOL[i].f[n]=  -0.107272077463
all forces: n= 

s=  0 force(s,n)=  (-0.107272077463-0j)
s=  1 force(s,n)=  (-0.00316617528846-0j)
actual force: n=  36 MOL[i].f[n]=  0.0781294514684
all forces: n= 

s=  0 force(s,n)=  (0.0781294514684-0j)
s=  1 force(s,n)=  (0.0659132565425-0j)
actual force: n=  37 MOL[i].f[n]=  -0.106299762602
all forces: n= 

s=  0 force(s,n)=  (-0.106299762602-0j)
s=  1 force(s,n)=  (-0.1115003552-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0097340586404
all forces: n= 

s=  0 force(s,n)=  (-0.0097340586404-0j)
s=  1 force(s,n)=  (-0.0140264325524-0j)
actual force: n=  39 MOL[i].f[n]=  -0.113291904361
all forces: n= 

s=  0 force(s,n)=  (-0.113291904361-0j)
s=  1 force(s,n)=  (-0.216865222002-0j)
actual force: n=  40 MOL[i].f[n]=  0.127807195036
all forces: n= 

s=  0 force(s,n)=  (0.127807195036-0j)
s=  1 force(s,n)=  (0.179954157409-0j)
actual force: n=  41 MOL[i].f[n]=  0.0951968139994
all forces: n= 

s=  0 force(s,n)=  (0.0951968139994-0j)
s=  1 force(s,n)=  (0.0171668250706-0j)
actual force: n=  42 MOL[i].f[n]=  0.0802559017763
all forces: n= 

s=  0 force(s,n)=  (0.0802559017763-0j)
s=  1 force(s,n)=  (0.0892279693044-0j)
actual force: n=  43 MOL[i].f[n]=  -0.099667413897
all forces: n= 

s=  0 force(s,n)=  (-0.099667413897-0j)
s=  1 force(s,n)=  (-0.100225018781-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0278381639706
all forces: n= 

s=  0 force(s,n)=  (-0.0278381639706-0j)
s=  1 force(s,n)=  (-0.0261961286804-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0971079787347
all forces: n= 

s=  0 force(s,n)=  (-0.0971079787347-0j)
s=  1 force(s,n)=  (-0.0136333603956-0j)
actual force: n=  46 MOL[i].f[n]=  0.105191717726
all forces: n= 

s=  0 force(s,n)=  (0.105191717726-0j)
s=  1 force(s,n)=  (0.0623757445262-0j)
actual force: n=  47 MOL[i].f[n]=  0.0186852288256
all forces: n= 

s=  0 force(s,n)=  (0.0186852288256-0j)
s=  1 force(s,n)=  (-0.0218393811293-0j)
actual force: n=  48 MOL[i].f[n]=  0.302899232413
all forces: n= 

s=  0 force(s,n)=  (0.302899232413-0j)
s=  1 force(s,n)=  (0.235458986652-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0026823068006
all forces: n= 

s=  0 force(s,n)=  (-0.0026823068006-0j)
s=  1 force(s,n)=  (0.00865438829379-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0701823799448
all forces: n= 

s=  0 force(s,n)=  (-0.0701823799448-0j)
s=  1 force(s,n)=  (-0.0732381807004-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0706937006222
all forces: n= 

s=  0 force(s,n)=  (-0.0706937006222-0j)
s=  1 force(s,n)=  (-0.0777130351826-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0964090208234
all forces: n= 

s=  0 force(s,n)=  (-0.0964090208234-0j)
s=  1 force(s,n)=  (-0.06964073517-0j)
actual force: n=  53 MOL[i].f[n]=  -0.18277813758
all forces: n= 

s=  0 force(s,n)=  (-0.18277813758-0j)
s=  1 force(s,n)=  (-0.131089336116-0j)
actual force: n=  54 MOL[i].f[n]=  -0.046564687019
all forces: n= 

s=  0 force(s,n)=  (-0.046564687019-0j)
s=  1 force(s,n)=  (-0.0353802376995-0j)
actual force: n=  55 MOL[i].f[n]=  0.0177885872388
all forces: n= 

s=  0 force(s,n)=  (0.0177885872388-0j)
s=  1 force(s,n)=  (0.00995843730272-0j)
actual force: n=  56 MOL[i].f[n]=  0.0472959299612
all forces: n= 

s=  0 force(s,n)=  (0.0472959299612-0j)
s=  1 force(s,n)=  (0.00159988181607-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0401187851796
all forces: n= 

s=  0 force(s,n)=  (-0.0401187851796-0j)
s=  1 force(s,n)=  (-0.0385341097362-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0223575640285
all forces: n= 

s=  0 force(s,n)=  (-0.0223575640285-0j)
s=  1 force(s,n)=  (-0.0227437784241-0j)
actual force: n=  59 MOL[i].f[n]=  0.0456358100643
all forces: n= 

s=  0 force(s,n)=  (0.0456358100643-0j)
s=  1 force(s,n)=  (0.044646166404-0j)
actual force: n=  60 MOL[i].f[n]=  -0.125515443587
all forces: n= 

s=  0 force(s,n)=  (-0.125515443587-0j)
s=  1 force(s,n)=  (-0.0764068621482-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0148826077074
all forces: n= 

s=  0 force(s,n)=  (-0.0148826077074-0j)
s=  1 force(s,n)=  (-0.00332749850565-0j)
actual force: n=  62 MOL[i].f[n]=  0.0391471795563
all forces: n= 

s=  0 force(s,n)=  (0.0391471795563-0j)
s=  1 force(s,n)=  (0.0290492221263-0j)
actual force: n=  63 MOL[i].f[n]=  0.0561494375475
all forces: n= 

s=  0 force(s,n)=  (0.0561494375475-0j)
s=  1 force(s,n)=  (0.0555469502211-0j)
actual force: n=  64 MOL[i].f[n]=  0.011218220591
all forces: n= 

s=  0 force(s,n)=  (0.011218220591-0j)
s=  1 force(s,n)=  (0.0149207363505-0j)
actual force: n=  65 MOL[i].f[n]=  0.00981677356624
all forces: n= 

s=  0 force(s,n)=  (0.00981677356624-0j)
s=  1 force(s,n)=  (0.00799919453936-0j)
actual force: n=  66 MOL[i].f[n]=  0.0988898371874
all forces: n= 

s=  0 force(s,n)=  (0.0988898371874-0j)
s=  1 force(s,n)=  (0.0706329065054-0j)
actual force: n=  67 MOL[i].f[n]=  0.0431965473445
all forces: n= 

s=  0 force(s,n)=  (0.0431965473445-0j)
s=  1 force(s,n)=  (0.0378717344559-0j)
actual force: n=  68 MOL[i].f[n]=  0.0537461645484
all forces: n= 

s=  0 force(s,n)=  (0.0537461645484-0j)
s=  1 force(s,n)=  (0.0825896764866-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0583225904915
all forces: n= 

s=  0 force(s,n)=  (-0.0583225904915-0j)
s=  1 force(s,n)=  (-0.0586193884415-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0078026828556
all forces: n= 

s=  0 force(s,n)=  (-0.0078026828556-0j)
s=  1 force(s,n)=  (-0.00761721969587-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00557262609638
all forces: n= 

s=  0 force(s,n)=  (-0.00557262609638-0j)
s=  1 force(s,n)=  (-0.00686702388188-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00327331174508
all forces: n= 

s=  0 force(s,n)=  (-0.00327331174508-0j)
s=  1 force(s,n)=  (-0.00300245690234-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00697345737943
all forces: n= 

s=  0 force(s,n)=  (-0.00697345737943-0j)
s=  1 force(s,n)=  (-0.00745099024193-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00341859063068
all forces: n= 

s=  0 force(s,n)=  (-0.00341859063068-0j)
s=  1 force(s,n)=  (-0.00243484238829-0j)
actual force: n=  75 MOL[i].f[n]=  0.0187426907897
all forces: n= 

s=  0 force(s,n)=  (0.0187426907897-0j)
s=  1 force(s,n)=  (0.0182537917428-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0149526121996
all forces: n= 

s=  0 force(s,n)=  (-0.0149526121996-0j)
s=  1 force(s,n)=  (-0.0140007377757-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0304715810866
all forces: n= 

s=  0 force(s,n)=  (-0.0304715810866-0j)
s=  1 force(s,n)=  (-0.0303951495288-0j)
half  5.10367034609 10.8874064274 -0.152254050993 -113.507489606
end  5.10367034609 9.3648659175 -0.152254050993 0.159058511508
Hopping probability matrix = 

    -0.55331707      1.5533171
    0.072271330     0.92772867
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.10367034609 7.25540799857 -0.152254050993
n= 0 D(0,1,n)=  4.20516800999
n= 1 D(0,1,n)=  -1.17263119006
n= 2 D(0,1,n)=  -2.35650452584
n= 3 D(0,1,n)=  1.62950250552
n= 4 D(0,1,n)=  0.157716125483
n= 5 D(0,1,n)=  2.66976504856
n= 6 D(0,1,n)=  -2.10868293682
n= 7 D(0,1,n)=  -2.02468444944
n= 8 D(0,1,n)=  0.0543450618895
n= 9 D(0,1,n)=  2.32200258967
n= 10 D(0,1,n)=  5.38485762966
n= 11 D(0,1,n)=  0.88123090796
n= 12 D(0,1,n)=  -0.0202327544589
n= 13 D(0,1,n)=  0.486646543424
n= 14 D(0,1,n)=  0.775109040833
n= 15 D(0,1,n)=  -0.812407884553
n= 16 D(0,1,n)=  -0.616799042982
n= 17 D(0,1,n)=  -0.0686677909993
n= 18 D(0,1,n)=  -1.56053060715
n= 19 D(0,1,n)=  -0.244938803976
n= 20 D(0,1,n)=  -0.616265702605
n= 21 D(0,1,n)=  -1.09161319983
n= 22 D(0,1,n)=  -0.819789669387
n= 23 D(0,1,n)=  -1.24870542477
n= 24 D(0,1,n)=  -1.80279240266
n= 25 D(0,1,n)=  -1.91780901108
n= 26 D(0,1,n)=  -0.441120045556
n= 27 D(0,1,n)=  -0.492271690917
n= 28 D(0,1,n)=  0.17175727142
n= 29 D(0,1,n)=  -0.810214444073
n= 30 D(0,1,n)=  -0.253432860692
n= 31 D(0,1,n)=  0.0124627162892
n= 32 D(0,1,n)=  0.649121727767
n= 33 D(0,1,n)=  -1.0708156938
n= 34 D(0,1,n)=  4.09161056019
n= 35 D(0,1,n)=  -0.586144325688
n= 36 D(0,1,n)=  0.621757906918
n= 37 D(0,1,n)=  -1.10845963121
n= 38 D(0,1,n)=  0.285246756925
n= 39 D(0,1,n)=  4.06267457078
n= 40 D(0,1,n)=  -1.99572522747
n= 41 D(0,1,n)=  1.48971786911
n= 42 D(0,1,n)=  0.20479993653
n= 43 D(0,1,n)=  0.302640767964
n= 44 D(0,1,n)=  -0.0121088758072
n= 45 D(0,1,n)=  -1.02313938163
n= 46 D(0,1,n)=  -0.0747026624464
n= 47 D(0,1,n)=  3.53580436119
n= 48 D(0,1,n)=  0.805047702976
n= 49 D(0,1,n)=  0.218499086113
n= 50 D(0,1,n)=  -2.95349680848
n= 51 D(0,1,n)=  -0.0718627217301
n= 52 D(0,1,n)=  -0.669066909467
n= 53 D(0,1,n)=  -2.04378430727
n= 54 D(0,1,n)=  -1.48232531837
n= 55 D(0,1,n)=  -2.05364759693
n= 56 D(0,1,n)=  0.44819835169
n= 57 D(0,1,n)=  -2.24308176287
n= 58 D(0,1,n)=  -0.840379682746
n= 59 D(0,1,n)=  -0.241693818512
n= 60 D(0,1,n)=  -1.74458827866
n= 61 D(0,1,n)=  1.52047321833
n= 62 D(0,1,n)=  4.0998234797
n= 63 D(0,1,n)=  -0.587423245382
n= 64 D(0,1,n)=  -0.191470162637
n= 65 D(0,1,n)=  -0.43497557275
n= 66 D(0,1,n)=  1.03016090348
n= 67 D(0,1,n)=  0.956856741588
n= 68 D(0,1,n)=  -2.99224381769
n= 69 D(0,1,n)=  1.17977222852
n= 70 D(0,1,n)=  0.145773911132
n= 71 D(0,1,n)=  0.0890866658622
n= 72 D(0,1,n)=  0.0750233733414
n= 73 D(0,1,n)=  -0.0259956656001
n= 74 D(0,1,n)=  0.0680874022013
n= 75 D(0,1,n)=  0.229291011779
n= 76 D(0,1,n)=  0.306805133837
n= 77 D(0,1,n)=  -0.239611213656
v=  [0.00030490318408581964, 0.00016655880832868228, 0.00037180477802610718, 0.00026184237910205235, 0.00052709484574880127, -8.6859844087144422e-05, -0.00030075446447028783, -0.00034913992572827447, 0.00060458187664594798, -0.0011324023960309134, -0.00017550372401099442, 0.00031668270408308214, 0.00066123184904996822, -4.1150720076859734e-06, -0.00012439644104696534, -0.00012573005927697382, -0.00026899813434768581, -0.00075354187492821239, -0.0021729536668195146, -0.0013773141323123437, -0.0004184402255640367, 0.0017047972461698179, 0.0015188175682003236, 0.00085400168000325191, 0.002787668109890539, 0.00065616410289244162, 0.00030697664724151221, 0.00041428297204068837, -0.0012864432308371844, 0.0017322471014535944, 0.0012201248238886799, 0.00058187650562172477, -0.0013715899907667376, -0.00026989824327704588, -0.00037126900296841401, -0.00010386843916041241, 0.0028478223494515249, -0.0032029621923180631, -0.00048462530459019028, -0.00012473184817691, 0.0004489116818140312, 7.6492597660922636e-05, -0.00088043640252986617, 0.0018591819947972033, -0.00098679618406811564, 0.00036930413420449239, 6.9446290740125021e-05, -0.0010715878905753757, -0.00033412467755672274, 0.00046214716940202723, 3.88611648818071e-05, 0.00064207010499711865, -0.00052987481706770511, -1.6006742714051677e-05, -0.00035525320564217444, 0.00043231399565071848, -0.00023752459533174026, 0.0024927718496257465, -0.0020422965672838482, -0.0022601955348875886, -0.00034914360319089079, 0.00013440361934352859, 0.000476898025472211, 0.00042377576155185569, -0.00047720709557440776, 0.0010361940192169148, 5.8171825528716217e-05, -0.00020536410305817265, 0.00047800707143284344, -0.0004600994748551134, -0.0008732939712642353, 0.0024640057700811686, -0.00035513340164066375, 0.00078032434358709269, -0.00026930538243230057, 0.0010346973684224748, -0.00030167892469473413, -0.00018532918587083066]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999739
Pold_max = 1.9998149
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9998149
den_err = 1.9995529
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999901
Pold_max = 1.9999739
den_err = 1.9999081
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999979
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999928
Pold_max = 1.9999901
den_err = 1.9999980
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999964
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999928
Pold_max = 1.9999928
den_err = 1.9999964
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999820
Pold_max = 1.9999997
den_err = 0.39999928
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998959
Pold_max = 1.6006607
den_err = 0.31999491
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9182404
Pold_max = 1.4923641
den_err = 0.25597755
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6247914
Pold_max = 1.4162030
den_err = 0.18768163
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5888402
Pold_max = 1.3587225
den_err = 0.12533356
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5638221
Pold_max = 1.3162579
den_err = 0.10083159
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5466838
Pold_max = 1.3308149
den_err = 0.081041683
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5349368
Pold_max = 1.3769991
den_err = 0.065144385
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5268238
Pold_max = 1.4109361
den_err = 0.052349837
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5211638
Pold_max = 1.4357362
den_err = 0.042062750
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5171725
Pold_max = 1.4539537
den_err = 0.033795930
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5143284
Pold_max = 1.4673957
den_err = 0.027154393
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5122809
Pold_max = 1.4773511
den_err = 0.021819317
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5107922
Pold_max = 1.4847465
den_err = 0.017533941
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5096987
Pold_max = 1.4902534
den_err = 0.014091738
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5088870
Pold_max = 1.4943612
den_err = 0.011326710
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5082774
Pold_max = 1.4974287
den_err = 0.0091054959
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5078139
Pold_max = 1.4997203
den_err = 0.0073209845
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5074564
Pold_max = 1.5014318
den_err = 0.0058871635
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5071763
Pold_max = 1.5027082
den_err = 0.0047349720
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5069529
Pold_max = 1.5036578
den_err = 0.0038089630
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5067713
Pold_max = 1.5043615
den_err = 0.0030646209
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5066208
Pold_max = 1.5048798
den_err = 0.0026050868
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5064936
Pold_max = 1.5052581
den_err = 0.0022431560
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5063838
Pold_max = 1.5055307
den_err = 0.0019332937
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5062874
Pold_max = 1.5057232
den_err = 0.0016682472
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5062012
Pold_max = 1.5058553
den_err = 0.0014415985
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5061231
Pold_max = 1.5059417
den_err = 0.0012477423
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5060514
Pold_max = 1.5059936
den_err = 0.0010818303
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5059850
Pold_max = 1.5060195
den_err = 0.00093969814
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5059229
Pold_max = 1.5060259
den_err = 0.00081778768
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5058644
Pold_max = 1.5060177
den_err = 0.00071307007
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5058092
Pold_max = 1.5059988
den_err = 0.00062297417
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5057569
Pold_max = 1.5059719
den_err = 0.00054532137
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5057071
Pold_max = 1.5059394
den_err = 0.00047826778
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5056597
Pold_max = 1.5059029
den_err = 0.00042025379
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5056144
Pold_max = 1.5058637
den_err = 0.00036996032
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5055713
Pold_max = 1.5058229
den_err = 0.00032627140
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5055301
Pold_max = 1.5057812
den_err = 0.00028824233
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5054908
Pold_max = 1.5057392
den_err = 0.00025507262
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5054533
Pold_max = 1.5056974
den_err = 0.00022608319
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5054176
Pold_max = 1.5056561
den_err = 0.00020069716
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5053835
Pold_max = 1.5056155
den_err = 0.00017842367
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5053510
Pold_max = 1.5055760
den_err = 0.00015884438
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5053201
Pold_max = 1.5055375
den_err = 0.00014160207
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5052907
Pold_max = 1.5055002
den_err = 0.00012639112
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5052627
Pold_max = 1.5054642
den_err = 0.00011294954
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5052361
Pold_max = 1.5054295
den_err = 0.00010179875
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5052108
Pold_max = 1.5053961
den_err = 9.5311052e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5051868
Pold_max = 1.5053641
den_err = 8.9270834e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5051640
Pold_max = 1.5053334
den_err = 8.3639100e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5051424
Pold_max = 1.5053041
den_err = 7.8381852e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5051220
Pold_max = 1.5052761
den_err = 7.3469229e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5051026
Pold_max = 1.5052494
den_err = 6.8874801e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5050843
Pold_max = 1.5052239
den_err = 6.4575007e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5050669
Pold_max = 1.5051996
den_err = 6.0548702e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5050505
Pold_max = 1.5051766
den_err = 5.6776791e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5050350
Pold_max = 1.5051546
den_err = 5.3241929e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5050203
Pold_max = 1.5051338
den_err = 4.9928280e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5050065
Pold_max = 1.5051140
den_err = 4.6821323e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5049934
Pold_max = 1.5050953
den_err = 4.3907681e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5049811
Pold_max = 1.5050775
den_err = 4.1174995e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5049694
Pold_max = 1.5050607
den_err = 3.8611810e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5049585
Pold_max = 1.5050448
den_err = 3.6207480e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5049481
Pold_max = 1.5050297
den_err = 3.3952090e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5049384
Pold_max = 1.5050155
den_err = 3.1836388e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5049292
Pold_max = 1.5050020
den_err = 2.9851733e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5049205
Pold_max = 1.5049893
den_err = 2.7990037e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5049124
Pold_max = 1.5049773
den_err = 2.6243727e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5049047
Pold_max = 1.5049659
den_err = 2.4605705e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5048975
Pold_max = 1.5049552
den_err = 2.3069315e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5048907
Pold_max = 1.5049451
den_err = 2.1628312e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5048843
Pold_max = 1.5049356
den_err = 2.0276832e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5048783
Pold_max = 1.5049266
den_err = 1.9009371e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5048727
Pold_max = 1.5049182
den_err = 1.7820760e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5048674
Pold_max = 1.5049102
den_err = 1.6706145e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5048624
Pold_max = 1.5049027
den_err = 1.5660964e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5048577
Pold_max = 1.5048956
den_err = 1.4680937e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5048533
Pold_max = 1.5048890
den_err = 1.3762038e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5048491
Pold_max = 1.5048827
den_err = 1.2900490e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5048453
Pold_max = 1.5048768
den_err = 1.2092743e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5048416
Pold_max = 1.5048713
den_err = 1.1335465e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5048382
Pold_max = 1.5048661
den_err = 1.0625527e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5048350
Pold_max = 1.5048612
den_err = 9.9599880e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.6780000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1360000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -505.38993
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.8240000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -505.61723
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.8390000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.477
actual force: n=  0 MOL[i].f[n]=  -0.2246389186
all forces: n= 

s=  0 force(s,n)=  (-0.2246389186-0j)
s=  1 force(s,n)=  (-0.227877051014-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0614024907759
all forces: n= 

s=  0 force(s,n)=  (-0.0614024907759-0j)
s=  1 force(s,n)=  (-0.0608274527699-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0488483571983
all forces: n= 

s=  0 force(s,n)=  (-0.0488483571983-0j)
s=  1 force(s,n)=  (-0.0406535526362-0j)
actual force: n=  3 MOL[i].f[n]=  -0.148591664099
all forces: n= 

s=  0 force(s,n)=  (-0.148591664099-0j)
s=  1 force(s,n)=  (-0.133174599658-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0835368535899
all forces: n= 

s=  0 force(s,n)=  (-0.0835368535899-0j)
s=  1 force(s,n)=  (-0.0831900903221-0j)
actual force: n=  5 MOL[i].f[n]=  -0.141918348816
all forces: n= 

s=  0 force(s,n)=  (-0.141918348816-0j)
s=  1 force(s,n)=  (-0.138351603728-0j)
actual force: n=  6 MOL[i].f[n]=  0.0641747376617
all forces: n= 

s=  0 force(s,n)=  (0.0641747376617-0j)
s=  1 force(s,n)=  (0.0261390700148-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0687796659211
all forces: n= 

s=  0 force(s,n)=  (-0.0687796659211-0j)
s=  1 force(s,n)=  (-0.0596758343214-0j)
actual force: n=  8 MOL[i].f[n]=  0.0541922160328
all forces: n= 

s=  0 force(s,n)=  (0.0541922160328-0j)
s=  1 force(s,n)=  (0.0551491107209-0j)
actual force: n=  9 MOL[i].f[n]=  0.0943595815316
all forces: n= 

s=  0 force(s,n)=  (0.0943595815316-0j)
s=  1 force(s,n)=  (0.09992621492-0j)
actual force: n=  10 MOL[i].f[n]=  0.105392332863
all forces: n= 

s=  0 force(s,n)=  (0.105392332863-0j)
s=  1 force(s,n)=  (0.0958837211774-0j)
actual force: n=  11 MOL[i].f[n]=  0.0165066341205
all forces: n= 

s=  0 force(s,n)=  (0.0165066341205-0j)
s=  1 force(s,n)=  (0.00346890073736-0j)
actual force: n=  12 MOL[i].f[n]=  0.0301860566168
all forces: n= 

s=  0 force(s,n)=  (0.0301860566168-0j)
s=  1 force(s,n)=  (0.0170554196861-0j)
actual force: n=  13 MOL[i].f[n]=  0.0936116674701
all forces: n= 

s=  0 force(s,n)=  (0.0936116674701-0j)
s=  1 force(s,n)=  (0.087562076958-0j)
actual force: n=  14 MOL[i].f[n]=  0.182630858433
all forces: n= 

s=  0 force(s,n)=  (0.182630858433-0j)
s=  1 force(s,n)=  (0.186070198696-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0229222320402
all forces: n= 

s=  0 force(s,n)=  (-0.0229222320402-0j)
s=  1 force(s,n)=  (-0.0129580964026-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0315732290596
all forces: n= 

s=  0 force(s,n)=  (-0.0315732290596-0j)
s=  1 force(s,n)=  (-0.0279315743038-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0187308677284
all forces: n= 

s=  0 force(s,n)=  (-0.0187308677284-0j)
s=  1 force(s,n)=  (-0.023923413835-0j)
actual force: n=  18 MOL[i].f[n]=  0.203388097826
all forces: n= 

s=  0 force(s,n)=  (0.203388097826-0j)
s=  1 force(s,n)=  (0.202961763901-0j)
actual force: n=  19 MOL[i].f[n]=  0.0617083170457
all forces: n= 

s=  0 force(s,n)=  (0.0617083170457-0j)
s=  1 force(s,n)=  (0.0621359205252-0j)
actual force: n=  20 MOL[i].f[n]=  0.0228399313959
all forces: n= 

s=  0 force(s,n)=  (0.0228399313959-0j)
s=  1 force(s,n)=  (0.0231121951119-0j)
actual force: n=  21 MOL[i].f[n]=  0.0292572961439
all forces: n= 

s=  0 force(s,n)=  (0.0292572961439-0j)
s=  1 force(s,n)=  (0.0283732284975-0j)
actual force: n=  22 MOL[i].f[n]=  0.051138846513
all forces: n= 

s=  0 force(s,n)=  (0.051138846513-0j)
s=  1 force(s,n)=  (0.0509632557576-0j)
actual force: n=  23 MOL[i].f[n]=  0.102172355523
all forces: n= 

s=  0 force(s,n)=  (0.102172355523-0j)
s=  1 force(s,n)=  (0.102394386932-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0541219303461
all forces: n= 

s=  0 force(s,n)=  (-0.0541219303461-0j)
s=  1 force(s,n)=  (-0.0537263567603-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0277448179514
all forces: n= 

s=  0 force(s,n)=  (-0.0277448179514-0j)
s=  1 force(s,n)=  (-0.027473986839-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0067032466025
all forces: n= 

s=  0 force(s,n)=  (-0.0067032466025-0j)
s=  1 force(s,n)=  (-0.00591934298625-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0161102706002
all forces: n= 

s=  0 force(s,n)=  (-0.0161102706002-0j)
s=  1 force(s,n)=  (-0.0161619204118-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0412301132907
all forces: n= 

s=  0 force(s,n)=  (-0.0412301132907-0j)
s=  1 force(s,n)=  (-0.0410705533479-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0689050053368
all forces: n= 

s=  0 force(s,n)=  (-0.0689050053368-0j)
s=  1 force(s,n)=  (-0.0689260444725-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0256361348639
all forces: n= 

s=  0 force(s,n)=  (-0.0256361348639-0j)
s=  1 force(s,n)=  (-0.0254561725776-0j)
actual force: n=  31 MOL[i].f[n]=  -0.000271053957635
all forces: n= 

s=  0 force(s,n)=  (-0.000271053957635-0j)
s=  1 force(s,n)=  (-0.000283688228915-0j)
actual force: n=  32 MOL[i].f[n]=  0.0255106995881
all forces: n= 

s=  0 force(s,n)=  (0.0255106995881-0j)
s=  1 force(s,n)=  (0.0253254896456-0j)
actual force: n=  33 MOL[i].f[n]=  0.0113026147254
all forces: n= 

s=  0 force(s,n)=  (0.0113026147254-0j)
s=  1 force(s,n)=  (0.100480030917-0j)
actual force: n=  34 MOL[i].f[n]=  0.0381750687814
all forces: n= 

s=  0 force(s,n)=  (0.0381750687814-0j)
s=  1 force(s,n)=  (-0.00314419357218-0j)
actual force: n=  35 MOL[i].f[n]=  -0.113703455256
all forces: n= 

s=  0 force(s,n)=  (-0.113703455256-0j)
s=  1 force(s,n)=  (-0.0115729998264-0j)
actual force: n=  36 MOL[i].f[n]=  0.0523376490886
all forces: n= 

s=  0 force(s,n)=  (0.0523376490886-0j)
s=  1 force(s,n)=  (0.0398643783713-0j)
actual force: n=  37 MOL[i].f[n]=  -0.065909640856
all forces: n= 

s=  0 force(s,n)=  (-0.065909640856-0j)
s=  1 force(s,n)=  (-0.070797186492-0j)
actual force: n=  38 MOL[i].f[n]=  -0.00272081946365
all forces: n= 

s=  0 force(s,n)=  (-0.00272081946365-0j)
s=  1 force(s,n)=  (-0.00688850551848-0j)
actual force: n=  39 MOL[i].f[n]=  -0.119104531124
all forces: n= 

s=  0 force(s,n)=  (-0.119104531124-0j)
s=  1 force(s,n)=  (-0.223238491977-0j)
actual force: n=  40 MOL[i].f[n]=  0.148712963285
all forces: n= 

s=  0 force(s,n)=  (0.148712963285-0j)
s=  1 force(s,n)=  (0.199333118403-0j)
actual force: n=  41 MOL[i].f[n]=  0.0900722940655
all forces: n= 

s=  0 force(s,n)=  (0.0900722940655-0j)
s=  1 force(s,n)=  (0.0149064011304-0j)
actual force: n=  42 MOL[i].f[n]=  0.103779948179
all forces: n= 

s=  0 force(s,n)=  (0.103779948179-0j)
s=  1 force(s,n)=  (0.113037819401-0j)
actual force: n=  43 MOL[i].f[n]=  -0.130058875641
all forces: n= 

s=  0 force(s,n)=  (-0.130058875641-0j)
s=  1 force(s,n)=  (-0.130535405049-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0323826825218
all forces: n= 

s=  0 force(s,n)=  (-0.0323826825218-0j)
s=  1 force(s,n)=  (-0.0308338693888-0j)
actual force: n=  45 MOL[i].f[n]=  -0.110019025842
all forces: n= 

s=  0 force(s,n)=  (-0.110019025842-0j)
s=  1 force(s,n)=  (-0.0278089810916-0j)
actual force: n=  46 MOL[i].f[n]=  0.110351072723
all forces: n= 

s=  0 force(s,n)=  (0.110351072723-0j)
s=  1 force(s,n)=  (0.0659565510982-0j)
actual force: n=  47 MOL[i].f[n]=  0.055296544503
all forces: n= 

s=  0 force(s,n)=  (0.055296544503-0j)
s=  1 force(s,n)=  (0.0094489330283-0j)
actual force: n=  48 MOL[i].f[n]=  0.310123226713
all forces: n= 

s=  0 force(s,n)=  (0.310123226713-0j)
s=  1 force(s,n)=  (0.242447589844-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00525902870502
all forces: n= 

s=  0 force(s,n)=  (-0.00525902870502-0j)
s=  1 force(s,n)=  (0.00761603975074-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0968795854247
all forces: n= 

s=  0 force(s,n)=  (-0.0968795854247-0j)
s=  1 force(s,n)=  (-0.0973932111798-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0955113699357
all forces: n= 

s=  0 force(s,n)=  (-0.0955113699357-0j)
s=  1 force(s,n)=  (-0.101722682406-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0949320721131
all forces: n= 

s=  0 force(s,n)=  (-0.0949320721131-0j)
s=  1 force(s,n)=  (-0.0683154401883-0j)
actual force: n=  53 MOL[i].f[n]=  -0.178214051173
all forces: n= 

s=  0 force(s,n)=  (-0.178214051173-0j)
s=  1 force(s,n)=  (-0.122804925675-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0406484854284
all forces: n= 

s=  0 force(s,n)=  (-0.0406484854284-0j)
s=  1 force(s,n)=  (-0.0295107962177-0j)
actual force: n=  55 MOL[i].f[n]=  0.018404799605
all forces: n= 

s=  0 force(s,n)=  (0.018404799605-0j)
s=  1 force(s,n)=  (0.010458825804-0j)
actual force: n=  56 MOL[i].f[n]=  0.0582500943709
all forces: n= 

s=  0 force(s,n)=  (0.0582500943709-0j)
s=  1 force(s,n)=  (0.00969350546569-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0446001793175
all forces: n= 

s=  0 force(s,n)=  (-0.0446001793175-0j)
s=  1 force(s,n)=  (-0.042494551475-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0203450216316
all forces: n= 

s=  0 force(s,n)=  (-0.0203450216316-0j)
s=  1 force(s,n)=  (-0.0211926727937-0j)
actual force: n=  59 MOL[i].f[n]=  0.0703637142495
all forces: n= 

s=  0 force(s,n)=  (0.0703637142495-0j)
s=  1 force(s,n)=  (0.069093674774-0j)
actual force: n=  60 MOL[i].f[n]=  -0.103985316453
all forces: n= 

s=  0 force(s,n)=  (-0.103985316453-0j)
s=  1 force(s,n)=  (-0.0549621087785-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0208162924374
all forces: n= 

s=  0 force(s,n)=  (-0.0208162924374-0j)
s=  1 force(s,n)=  (-0.00924782064678-0j)
actual force: n=  62 MOL[i].f[n]=  0.0157619308819
all forces: n= 

s=  0 force(s,n)=  (0.0157619308819-0j)
s=  1 force(s,n)=  (0.00482915488457-0j)
actual force: n=  63 MOL[i].f[n]=  0.0555863725327
all forces: n= 

s=  0 force(s,n)=  (0.0555863725327-0j)
s=  1 force(s,n)=  (0.0549359879179-0j)
actual force: n=  64 MOL[i].f[n]=  0.0106051220917
all forces: n= 

s=  0 force(s,n)=  (0.0106051220917-0j)
s=  1 force(s,n)=  (0.0147712585016-0j)
actual force: n=  65 MOL[i].f[n]=  0.00936051694139
all forces: n= 

s=  0 force(s,n)=  (0.00936051694139-0j)
s=  1 force(s,n)=  (0.00729202962785-0j)
actual force: n=  66 MOL[i].f[n]=  0.105734148659
all forces: n= 

s=  0 force(s,n)=  (0.105734148659-0j)
s=  1 force(s,n)=  (0.07872723076-0j)
actual force: n=  67 MOL[i].f[n]=  0.0404056901558
all forces: n= 

s=  0 force(s,n)=  (0.0404056901558-0j)
s=  1 force(s,n)=  (0.0348254974911-0j)
actual force: n=  68 MOL[i].f[n]=  0.0326922382494
all forces: n= 

s=  0 force(s,n)=  (0.0326922382494-0j)
s=  1 force(s,n)=  (0.0634012257341-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0605747116747
all forces: n= 

s=  0 force(s,n)=  (-0.0605747116747-0j)
s=  1 force(s,n)=  (-0.0607677544715-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0080745710143
all forces: n= 

s=  0 force(s,n)=  (-0.0080745710143-0j)
s=  1 force(s,n)=  (-0.00810384168041-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00799088816331
all forces: n= 

s=  0 force(s,n)=  (-0.00799088816331-0j)
s=  1 force(s,n)=  (-0.00910616067156-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00182958005624
all forces: n= 

s=  0 force(s,n)=  (-0.00182958005624-0j)
s=  1 force(s,n)=  (-0.00161383124025-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00575169839038
all forces: n= 

s=  0 force(s,n)=  (-0.00575169839038-0j)
s=  1 force(s,n)=  (-0.0061526070502-0j)
actual force: n=  74 MOL[i].f[n]=  0.000807255969824
all forces: n= 

s=  0 force(s,n)=  (0.000807255969824-0j)
s=  1 force(s,n)=  (0.00168987320589-0j)
actual force: n=  75 MOL[i].f[n]=  0.00806462070374
all forces: n= 

s=  0 force(s,n)=  (0.00806462070374-0j)
s=  1 force(s,n)=  (0.00752466025035-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0128204551987
all forces: n= 

s=  0 force(s,n)=  (-0.0128204551987-0j)
s=  1 force(s,n)=  (-0.0115639178612-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0194599766401
all forces: n= 

s=  0 force(s,n)=  (-0.0194599766401-0j)
s=  1 force(s,n)=  (-0.0195014497757-0j)
half  5.10890719367 5.73286748864 -0.148591664099 -113.497398909
end  5.10890719367 4.24695084765 -0.148591664099 0.149588662158
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.10890719367 4.24695084765 -0.148591664099
n= 0 D(0,1,n)=  0.850110099957
n= 1 D(0,1,n)=  -1.70710571324
n= 2 D(0,1,n)=  -3.05005224777
n= 3 D(0,1,n)=  -0.476124862726
n= 4 D(0,1,n)=  -0.941716544654
n= 5 D(0,1,n)=  -0.554684818698
n= 6 D(0,1,n)=  0.810140896928
n= 7 D(0,1,n)=  3.11389427033
n= 8 D(0,1,n)=  -1.39492490524
n= 9 D(0,1,n)=  4.24755223225
n= 10 D(0,1,n)=  0.587216319673
n= 11 D(0,1,n)=  -1.8217492414
n= 12 D(0,1,n)=  -3.19140506159
n= 13 D(0,1,n)=  -3.5929035129
n= 14 D(0,1,n)=  2.06679854686
n= 15 D(0,1,n)=  -2.52214106891
n= 16 D(0,1,n)=  4.86713435676
n= 17 D(0,1,n)=  4.10003887094
n= 18 D(0,1,n)=  1.27741635072
n= 19 D(0,1,n)=  0.218070720599
n= 20 D(0,1,n)=  1.12332391805
n= 21 D(0,1,n)=  1.97939732315
n= 22 D(0,1,n)=  1.30317756275
n= 23 D(0,1,n)=  0.81931009691
n= 24 D(0,1,n)=  -2.23015146924
n= 25 D(0,1,n)=  -1.96224635078
n= 26 D(0,1,n)=  -0.952361210435
n= 27 D(0,1,n)=  -0.513474122597
n= 28 D(0,1,n)=  -0.791539395734
n= 29 D(0,1,n)=  -1.24328818276
n= 30 D(0,1,n)=  -0.0872761037288
n= 31 D(0,1,n)=  0.0604849827296
n= 32 D(0,1,n)=  -0.0199946176708
n= 33 D(0,1,n)=  -4.08856318742
n= 34 D(0,1,n)=  2.87786084955
n= 35 D(0,1,n)=  -1.24599373685
n= 36 D(0,1,n)=  0.0969000766488
n= 37 D(0,1,n)=  -1.44810373266
n= 38 D(0,1,n)=  0.411885340373
n= 39 D(0,1,n)=  2.451552505
n= 40 D(0,1,n)=  -4.00943876488
n= 41 D(0,1,n)=  2.35074068248
n= 42 D(0,1,n)=  0.169466019717
n= 43 D(0,1,n)=  -0.317568129411
n= 44 D(0,1,n)=  0.0126690069696
n= 45 D(0,1,n)=  -2.51629839045
n= 46 D(0,1,n)=  0.283719035146
n= 47 D(0,1,n)=  -3.05301861544
n= 48 D(0,1,n)=  0.257972982379
n= 49 D(0,1,n)=  1.04215673884
n= 50 D(0,1,n)=  3.14916670826
n= 51 D(0,1,n)=  -2.99575954584
n= 52 D(0,1,n)=  -0.456828356371
n= 53 D(0,1,n)=  0.793347982392
n= 54 D(0,1,n)=  1.10846754146
n= 55 D(0,1,n)=  -2.23888865872
n= 56 D(0,1,n)=  -2.12825924336
n= 57 D(0,1,n)=  2.5517639775
n= 58 D(0,1,n)=  0.672163051824
n= 59 D(0,1,n)=  0.403407069397
n= 60 D(0,1,n)=  2.03107236188
n= 61 D(0,1,n)=  -2.22722998582
n= 62 D(0,1,n)=  -1.22875673031
n= 63 D(0,1,n)=  0.162778895057
n= 64 D(0,1,n)=  0.0275826144967
n= 65 D(0,1,n)=  -0.0466626367232
n= 66 D(0,1,n)=  2.21148303054
n= 67 D(0,1,n)=  5.49947516354
n= 68 D(0,1,n)=  1.26407788649
n= 69 D(0,1,n)=  -1.71027290646
n= 70 D(0,1,n)=  -0.452713449449
n= 71 D(0,1,n)=  0.171708461952
n= 72 D(0,1,n)=  0.0487451136642
n= 73 D(0,1,n)=  -0.0346201807395
n= 74 D(0,1,n)=  -0.0302682902386
n= 75 D(0,1,n)=  0.0766473121378
n= 76 D(0,1,n)=  -0.372032890888
n= 77 D(0,1,n)=  0.103539905823
v=  [9.9700503222801371e-05, 0.00011046899184711856, 0.00032718288474364805, 0.00012610718229371881, 0.00045078577867193936, -0.00021649911506561086, -0.00024213226180855792, -0.00041196862844748787, 0.00065408526671369984, -0.0010462070064871628, -7.9230160282110892e-05, 0.00033176114905893541, 0.00068880614374944088, 8.1397114592251968e-05, 4.2432806495401884e-05, -0.00014666901097483903, -0.00029783958037542973, -0.00077065210808247974, 4.0938742629425694e-05, -0.00070561516778139342, -0.00016982611642794783, 0.002023264779651346, 0.0020754671722506093, 0.0019661542826683994, 0.0021985474481656733, 0.00035415999094709678, 0.0002340113806866092, 0.00023892164963716238, -0.0017352356421471808, 0.0009822117261345418, 0.0009410738617647241, 0.00057892606601500944, -0.0010939043996153444, -0.00026104478259597711, -0.00034136605761779602, -0.00019293358867389503, 0.0034175209959519553, -0.0039203928343297528, -0.00051424159788587658, -0.00021802771898717189, 0.00056540015861286609, 0.00014704720235500735, 0.00024921494867049393, 0.00044348284306866943, -0.0013392837474955866, 0.0002688041888279248, 0.00017024955359453819, -0.0010210757208889882, -5.0833973007536582e-05, 0.00045734316306273012, -4.9636192450382714e-05, 0.00055482258223536372, -0.00061659316408843741, -0.00017880133456862598, -0.00039238469752667646, 0.00044912637279012705, -0.0001843144232033644, 0.0020072960547951272, -0.0022637534246010044, -0.0014942820200708627, -0.000444131888567333, 0.0001153883968682255, 0.00049129620051997043, 0.0010288369698258119, -0.00036176966560088985, 0.001138083842793612, 0.00015475763042319853, -0.00016845439928212164, 0.00050787070759175505, -0.0011194590726631478, -0.00096118619145421668, 0.0023770244430584087, -0.0003750484971762469, 0.00071771673997590799, -0.00026051834974365185, 0.0011224812788477336, -0.00044123039674953104, -0.00039715227204025399]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999752
Pold_max = 1.9997698
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9997698
den_err = 1.9994513
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999903
Pold_max = 1.9999752
den_err = 1.9999044
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999777
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999912
Pold_max = 1.9999903
den_err = 1.9999786
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999998
den_err = 1.9999981
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999930
Pold_max = 1.9999912
den_err = 1.9999981
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999825
Pold_max = 1.9999997
den_err = 0.39999930
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998998
Pold_max = 1.6006240
den_err = 0.31999504
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9135674
Pold_max = 1.4984834
den_err = 0.25597834
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6240683
Pold_max = 1.4256503
den_err = 0.18670230
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5887206
Pold_max = 1.3672906
den_err = 0.12535035
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5640082
Pold_max = 1.3120268
den_err = 0.10098394
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5469929
Pold_max = 1.3295845
den_err = 0.081232508
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5352694
Pold_max = 1.3764692
den_err = 0.065301374
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5271307
Pold_max = 1.4105740
den_err = 0.052479000
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5214234
Pold_max = 1.4355131
den_err = 0.042169211
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5173784
Pold_max = 1.4538366
den_err = 0.033883895
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5144815
Pold_max = 1.4673540
den_err = 0.027227265
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5123859
Pold_max = 1.4773589
den_err = 0.021879841
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5108550
Pold_max = 1.4847834
den_err = 0.017584334
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5097258
Pold_max = 1.4903039
den_err = 0.014133795
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5088846
Pold_max = 1.4944141
den_err = 0.011361890
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5082512
Pold_max = 1.4974764
den_err = 0.0091349870
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5077689
Pold_max = 1.4997581
den_err = 0.0073457586
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5073970
Pold_max = 1.5014567
den_err = 0.0059080173
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5071063
Pold_max = 1.5027191
den_err = 0.0047525601
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5068756
Pold_max = 1.5036547
den_err = 0.0038238248
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5066895
Pold_max = 1.5043450
den_err = 0.0030772018
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5065367
Pold_max = 1.5048512
den_err = 0.0025789787
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5064090
Pold_max = 1.5052188
den_err = 0.0022250126
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5063004
Pold_max = 1.5054824
den_err = 0.0019213001
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5062065
Pold_max = 1.5056677
den_err = 0.0016609624
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5061238
Pold_max = 1.5057943
den_err = 0.0014378818
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5060500
Pold_max = 1.5058767
den_err = 0.0012466946
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5059833
Pold_max = 1.5059261
den_err = 0.0010827453
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5059224
Pold_max = 1.5059509
den_err = 0.00094202386
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5058661
Pold_max = 1.5059574
den_err = 0.00082109512
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5058138
Pold_max = 1.5059504
den_err = 0.00071702805
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5057649
Pold_max = 1.5059335
den_err = 0.00062732906
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5057190
Pold_max = 1.5059096
den_err = 0.00054988090
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5056757
Pold_max = 1.5058807
den_err = 0.00048288809
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5056347
Pold_max = 1.5058483
den_err = 0.00042482897
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5055959
Pold_max = 1.5058138
den_err = 0.00037441416
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5055591
Pold_max = 1.5057780
den_err = 0.00033055080
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5055242
Pold_max = 1.5057416
den_err = 0.00029231199
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5054910
Pold_max = 1.5057051
den_err = 0.00025891091
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5054595
Pold_max = 1.5056689
den_err = 0.00022967885
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5054296
Pold_max = 1.5056333
den_err = 0.00020404668
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5054012
Pold_max = 1.5055986
den_err = 0.00018152927
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5053742
Pold_max = 1.5055648
den_err = 0.00016171239
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5053486
Pold_max = 1.5055321
den_err = 0.00014424171
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5053243
Pold_max = 1.5055005
den_err = 0.00012881352
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5053012
Pold_max = 1.5054701
den_err = 0.00011516701
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5052794
Pold_max = 1.5054409
den_err = 0.00010307775
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5052586
Pold_max = 1.5054130
den_err = 9.2352180e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5052390
Pold_max = 1.5053863
den_err = 8.4256618e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5052205
Pold_max = 1.5053607
den_err = 7.8609388e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5052030
Pold_max = 1.5053364
den_err = 7.3361497e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5051864
Pold_max = 1.5053132
den_err = 6.8479694e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5051707
Pold_max = 1.5052912
den_err = 6.3934522e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5051559
Pold_max = 1.5052702
den_err = 5.9699720e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5051419
Pold_max = 1.5052503
den_err = 5.5751739e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5051287
Pold_max = 1.5052314
den_err = 5.2069340e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5051163
Pold_max = 1.5052135
den_err = 4.8633278e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5051046
Pold_max = 1.5051966
den_err = 4.5426030e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5050935
Pold_max = 1.5051805
den_err = 4.2431578e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5050831
Pold_max = 1.5051653
den_err = 3.9635225e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5050733
Pold_max = 1.5051510
den_err = 3.7023449e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5050641
Pold_max = 1.5051374
den_err = 3.4583767e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5050555
Pold_max = 1.5051246
den_err = 3.2304635e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5050473
Pold_max = 1.5051125
den_err = 3.0175351e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5050396
Pold_max = 1.5051011
den_err = 2.8185981e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5050324
Pold_max = 1.5050903
den_err = 2.6327285e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5050257
Pold_max = 1.5050802
den_err = 2.4590664e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5050193
Pold_max = 1.5050706
den_err = 2.2968103e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5050133
Pold_max = 1.5050616
den_err = 2.1452129e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5050077
Pold_max = 1.5050532
den_err = 2.0035765e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5050025
Pold_max = 1.5050452
den_err = 1.8712499e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5049975
Pold_max = 1.5050377
den_err = 1.7476245e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5049929
Pold_max = 1.5050307
den_err = 1.6321320e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5049886
Pold_max = 1.5050240
den_err = 1.5242408e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5049845
Pold_max = 1.5050178
den_err = 1.4234541e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5049807
Pold_max = 1.5050120
den_err = 1.3293074e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5049771
Pold_max = 1.5050065
den_err = 1.2413663e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5049737
Pold_max = 1.5050013
den_err = 1.1592247e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5049706
Pold_max = 1.5049965
den_err = 1.0825027e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5049677
Pold_max = 1.5049919
den_err = 1.0108450e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5049649
Pold_max = 1.5049877
den_err = 9.4391952e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7710000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.0420000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -505.35739
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Excited states energies and forces, time = 2.7460000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -505.58448
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7150000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.274
actual force: n=  0 MOL[i].f[n]=  -0.237087068709
all forces: n= 

s=  0 force(s,n)=  (-0.237087068709-0j)
s=  1 force(s,n)=  (-0.2401368609-0j)
actual force: n=  1 MOL[i].f[n]=  -0.068602372529
all forces: n= 

s=  0 force(s,n)=  (-0.068602372529-0j)
s=  1 force(s,n)=  (-0.0675261443905-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0653991539536
all forces: n= 

s=  0 force(s,n)=  (-0.0653991539536-0j)
s=  1 force(s,n)=  (-0.0559870338678-0j)
actual force: n=  3 MOL[i].f[n]=  -0.134582283025
all forces: n= 

s=  0 force(s,n)=  (-0.134582283025-0j)
s=  1 force(s,n)=  (-0.119848801285-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0634474356114
all forces: n= 

s=  0 force(s,n)=  (-0.0634474356114-0j)
s=  1 force(s,n)=  (-0.063532030831-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0914055911482
all forces: n= 

s=  0 force(s,n)=  (-0.0914055911482-0j)
s=  1 force(s,n)=  (-0.0889138674541-0j)
actual force: n=  6 MOL[i].f[n]=  0.070910264647
all forces: n= 

s=  0 force(s,n)=  (0.070910264647-0j)
s=  1 force(s,n)=  (0.0345217159195-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0702950395179
all forces: n= 

s=  0 force(s,n)=  (-0.0702950395179-0j)
s=  1 force(s,n)=  (-0.0591694912352-0j)
actual force: n=  8 MOL[i].f[n]=  0.0358618923538
all forces: n= 

s=  0 force(s,n)=  (0.0358618923538-0j)
s=  1 force(s,n)=  (0.0395135265949-0j)
actual force: n=  9 MOL[i].f[n]=  0.159451455431
all forces: n= 

s=  0 force(s,n)=  (0.159451455431-0j)
s=  1 force(s,n)=  (0.164172895214-0j)
actual force: n=  10 MOL[i].f[n]=  0.134947637829
all forces: n= 

s=  0 force(s,n)=  (0.134947637829-0j)
s=  1 force(s,n)=  (0.124258802822-0j)
actual force: n=  11 MOL[i].f[n]=  0.014018368944
all forces: n= 

s=  0 force(s,n)=  (0.014018368944-0j)
s=  1 force(s,n)=  (-0.000668240655533-0j)
actual force: n=  12 MOL[i].f[n]=  0.00538387967785
all forces: n= 

s=  0 force(s,n)=  (0.00538387967785-0j)
s=  1 force(s,n)=  (-0.00701630462994-0j)
actual force: n=  13 MOL[i].f[n]=  0.0849939220977
all forces: n= 

s=  0 force(s,n)=  (0.0849939220977-0j)
s=  1 force(s,n)=  (0.0793495601004-0j)
actual force: n=  14 MOL[i].f[n]=  0.185549834536
all forces: n= 

s=  0 force(s,n)=  (0.185549834536-0j)
s=  1 force(s,n)=  (0.189420860628-0j)
actual force: n=  15 MOL[i].f[n]=  0.00117793989188
all forces: n= 

s=  0 force(s,n)=  (0.00117793989188-0j)
s=  1 force(s,n)=  (0.0102615357898-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0178239540929
all forces: n= 

s=  0 force(s,n)=  (-0.0178239540929-0j)
s=  1 force(s,n)=  (-0.0149564090355-0j)
actual force: n=  17 MOL[i].f[n]=  -0.00702792461811
all forces: n= 

s=  0 force(s,n)=  (-0.00702792461811-0j)
s=  1 force(s,n)=  (-0.0132403427783-0j)
actual force: n=  18 MOL[i].f[n]=  0.210848183295
all forces: n= 

s=  0 force(s,n)=  (0.210848183295-0j)
s=  1 force(s,n)=  (0.210438713163-0j)
actual force: n=  19 MOL[i].f[n]=  0.0626773770474
all forces: n= 

s=  0 force(s,n)=  (0.0626773770474-0j)
s=  1 force(s,n)=  (0.0631073200422-0j)
actual force: n=  20 MOL[i].f[n]=  0.022756435993
all forces: n= 

s=  0 force(s,n)=  (0.022756435993-0j)
s=  1 force(s,n)=  (0.0229886141171-0j)
actual force: n=  21 MOL[i].f[n]=  0.011763981345
all forces: n= 

s=  0 force(s,n)=  (0.011763981345-0j)
s=  1 force(s,n)=  (0.0108538740168-0j)
actual force: n=  22 MOL[i].f[n]=  0.0269190631578
all forces: n= 

s=  0 force(s,n)=  (0.0269190631578-0j)
s=  1 force(s,n)=  (0.0266568581615-0j)
actual force: n=  23 MOL[i].f[n]=  0.0516134855478
all forces: n= 

s=  0 force(s,n)=  (0.0516134855478-0j)
s=  1 force(s,n)=  (0.0518960218659-0j)
actual force: n=  24 MOL[i].f[n]=  -0.102630515358
all forces: n= 

s=  0 force(s,n)=  (-0.102630515358-0j)
s=  1 force(s,n)=  (-0.102248913397-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0551387086036
all forces: n= 

s=  0 force(s,n)=  (-0.0551387086036-0j)
s=  1 force(s,n)=  (-0.0549332502495-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00815772901787
all forces: n= 

s=  0 force(s,n)=  (-0.00815772901787-0j)
s=  1 force(s,n)=  (-0.00745232294263-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0146947523108
all forces: n= 

s=  0 force(s,n)=  (-0.0146947523108-0j)
s=  1 force(s,n)=  (-0.0147350186476-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0375476360694
all forces: n= 

s=  0 force(s,n)=  (-0.0375476360694-0j)
s=  1 force(s,n)=  (-0.0374955557693-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0640189177232
all forces: n= 

s=  0 force(s,n)=  (-0.0640189177232-0j)
s=  1 force(s,n)=  (-0.063973726746-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0347182579673
all forces: n= 

s=  0 force(s,n)=  (-0.0347182579673-0j)
s=  1 force(s,n)=  (-0.034569347528-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00104938845991
all forces: n= 

s=  0 force(s,n)=  (-0.00104938845991-0j)
s=  1 force(s,n)=  (-0.000941678126263-0j)
actual force: n=  32 MOL[i].f[n]=  0.0343551652034
all forces: n= 

s=  0 force(s,n)=  (0.0343551652034-0j)
s=  1 force(s,n)=  (0.0341181058295-0j)
actual force: n=  33 MOL[i].f[n]=  0.0388086397298
all forces: n= 

s=  0 force(s,n)=  (0.0388086397298-0j)
s=  1 force(s,n)=  (0.127581700379-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0167887437727
all forces: n= 

s=  0 force(s,n)=  (-0.0167887437727-0j)
s=  1 force(s,n)=  (-0.056979497106-0j)
actual force: n=  35 MOL[i].f[n]=  -0.121769487581
all forces: n= 

s=  0 force(s,n)=  (-0.121769487581-0j)
s=  1 force(s,n)=  (-0.0217244091261-0j)
actual force: n=  36 MOL[i].f[n]=  0.0138323662543
all forces: n= 

s=  0 force(s,n)=  (0.0138323662543-0j)
s=  1 force(s,n)=  (0.0010190868135-0j)
actual force: n=  37 MOL[i].f[n]=  -0.000948293417564
all forces: n= 

s=  0 force(s,n)=  (-0.000948293417564-0j)
s=  1 force(s,n)=  (-0.00537837533019-0j)
actual force: n=  38 MOL[i].f[n]=  0.00887264762008
all forces: n= 

s=  0 force(s,n)=  (0.00887264762008-0j)
s=  1 force(s,n)=  (0.00484040118125-0j)
actual force: n=  39 MOL[i].f[n]=  -0.092283671896
all forces: n= 

s=  0 force(s,n)=  (-0.092283671896-0j)
s=  1 force(s,n)=  (-0.197164114926-0j)
actual force: n=  40 MOL[i].f[n]=  0.130211386151
all forces: n= 

s=  0 force(s,n)=  (0.130211386151-0j)
s=  1 force(s,n)=  (0.178708477107-0j)
actual force: n=  41 MOL[i].f[n]=  0.076144832201
all forces: n= 

s=  0 force(s,n)=  (0.076144832201-0j)
s=  1 force(s,n)=  (0.00422057950428-0j)
actual force: n=  42 MOL[i].f[n]=  0.0950530080572
all forces: n= 

s=  0 force(s,n)=  (0.0950530080572-0j)
s=  1 force(s,n)=  (0.104639094867-0j)
actual force: n=  43 MOL[i].f[n]=  -0.119364217027
all forces: n= 

s=  0 force(s,n)=  (-0.119364217027-0j)
s=  1 force(s,n)=  (-0.119636265617-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0305029440912
all forces: n= 

s=  0 force(s,n)=  (-0.0305029440912-0j)
s=  1 force(s,n)=  (-0.0291727701554-0j)
actual force: n=  45 MOL[i].f[n]=  -0.119604377175
all forces: n= 

s=  0 force(s,n)=  (-0.119604377175-0j)
s=  1 force(s,n)=  (-0.0394957919539-0j)
actual force: n=  46 MOL[i].f[n]=  0.112798532272
all forces: n= 

s=  0 force(s,n)=  (0.112798532272-0j)
s=  1 force(s,n)=  (0.0678721569621-0j)
actual force: n=  47 MOL[i].f[n]=  0.0895595837363
all forces: n= 

s=  0 force(s,n)=  (0.0895595837363-0j)
s=  1 force(s,n)=  (0.0385122912737-0j)
actual force: n=  48 MOL[i].f[n]=  0.305858133075
all forces: n= 

s=  0 force(s,n)=  (0.305858133075-0j)
s=  1 force(s,n)=  (0.239305869832-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00952795369717
all forces: n= 

s=  0 force(s,n)=  (-0.00952795369717-0j)
s=  1 force(s,n)=  (0.00454962344207-0j)
actual force: n=  50 MOL[i].f[n]=  -0.107457165179
all forces: n= 

s=  0 force(s,n)=  (-0.107457165179-0j)
s=  1 force(s,n)=  (-0.10571397386-0j)
actual force: n=  51 MOL[i].f[n]=  -0.108321072986
all forces: n= 

s=  0 force(s,n)=  (-0.108321072986-0j)
s=  1 force(s,n)=  (-0.113343176874-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0876247678358
all forces: n= 

s=  0 force(s,n)=  (-0.0876247678358-0j)
s=  1 force(s,n)=  (-0.0618075120362-0j)
actual force: n=  53 MOL[i].f[n]=  -0.166431246352
all forces: n= 

s=  0 force(s,n)=  (-0.166431246352-0j)
s=  1 force(s,n)=  (-0.107983395339-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0400634175111
all forces: n= 

s=  0 force(s,n)=  (-0.0400634175111-0j)
s=  1 force(s,n)=  (-0.0292083392303-0j)
actual force: n=  55 MOL[i].f[n]=  0.0168497877132
all forces: n= 

s=  0 force(s,n)=  (0.0168497877132-0j)
s=  1 force(s,n)=  (0.00882337240236-0j)
actual force: n=  56 MOL[i].f[n]=  0.0617552209591
all forces: n= 

s=  0 force(s,n)=  (0.0617552209591-0j)
s=  1 force(s,n)=  (0.0112258670674-0j)
actual force: n=  57 MOL[i].f[n]=  -0.048509874061
all forces: n= 

s=  0 force(s,n)=  (-0.048509874061-0j)
s=  1 force(s,n)=  (-0.0459547718081-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0169874464754
all forces: n= 

s=  0 force(s,n)=  (-0.0169874464754-0j)
s=  1 force(s,n)=  (-0.0181813239309-0j)
actual force: n=  59 MOL[i].f[n]=  0.0845721533701
all forces: n= 

s=  0 force(s,n)=  (0.0845721533701-0j)
s=  1 force(s,n)=  (0.0830736103716-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0775569829286
all forces: n= 

s=  0 force(s,n)=  (-0.0775569829286-0j)
s=  1 force(s,n)=  (-0.0298863140614-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0262932228812
all forces: n= 

s=  0 force(s,n)=  (-0.0262932228812-0j)
s=  1 force(s,n)=  (-0.0148564646393-0j)
actual force: n=  62 MOL[i].f[n]=  -0.00807127955314
all forces: n= 

s=  0 force(s,n)=  (-0.00807127955314-0j)
s=  1 force(s,n)=  (-0.0196231911762-0j)
actual force: n=  63 MOL[i].f[n]=  0.0424622579218
all forces: n= 

s=  0 force(s,n)=  (0.0424622579218-0j)
s=  1 force(s,n)=  (0.0417994595979-0j)
actual force: n=  64 MOL[i].f[n]=  0.0063250572596
all forces: n= 

s=  0 force(s,n)=  (0.0063250572596-0j)
s=  1 force(s,n)=  (0.010950460827-0j)
actual force: n=  65 MOL[i].f[n]=  0.00624890785826
all forces: n= 

s=  0 force(s,n)=  (0.00624890785826-0j)
s=  1 force(s,n)=  (0.00394274510321-0j)
actual force: n=  66 MOL[i].f[n]=  0.11032075038
all forces: n= 

s=  0 force(s,n)=  (0.11032075038-0j)
s=  1 force(s,n)=  (0.0853378339006-0j)
actual force: n=  67 MOL[i].f[n]=  0.0356823435564
all forces: n= 

s=  0 force(s,n)=  (0.0356823435564-0j)
s=  1 force(s,n)=  (0.0301673723858-0j)
actual force: n=  68 MOL[i].f[n]=  0.00743390812697
all forces: n= 

s=  0 force(s,n)=  (0.00743390812697-0j)
s=  1 force(s,n)=  (0.0395022836833-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0505572030785
all forces: n= 

s=  0 force(s,n)=  (-0.0505572030785-0j)
s=  1 force(s,n)=  (-0.0506488895786-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00570669542529
all forces: n= 

s=  0 force(s,n)=  (-0.00570669542529-0j)
s=  1 force(s,n)=  (-0.0059566600467-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0083267391038
all forces: n= 

s=  0 force(s,n)=  (-0.0083267391038-0j)
s=  1 force(s,n)=  (-0.00925029322787-0j)
actual force: n=  72 MOL[i].f[n]=  -0.000289778638501
all forces: n= 

s=  0 force(s,n)=  (-0.000289778638501-0j)
s=  1 force(s,n)=  (-0.000134191645709-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00443940405397
all forces: n= 

s=  0 force(s,n)=  (-0.00443940405397-0j)
s=  1 force(s,n)=  (-0.00475825164552-0j)
actual force: n=  74 MOL[i].f[n]=  0.00505061729781
all forces: n= 

s=  0 force(s,n)=  (0.00505061729781-0j)
s=  1 force(s,n)=  (0.00580732428355-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00497160406105
all forces: n= 

s=  0 force(s,n)=  (-0.00497160406105-0j)
s=  1 force(s,n)=  (-0.00554094302632-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00981982761386
all forces: n= 

s=  0 force(s,n)=  (-0.00981982761386-0j)
s=  1 force(s,n)=  (-0.00833509426354-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00522487542617
all forces: n= 

s=  0 force(s,n)=  (-0.00522487542617-0j)
s=  1 force(s,n)=  (-0.00535866417498-0j)
half  5.11142933731 2.76103420667 -0.134582283025 -113.50122159
end  5.11142933731 1.41521137642 -0.134582283025 0.153146140308
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.11142933731 1.41521137642 -0.134582283025
n= 0 D(0,1,n)=  0.545661470403
n= 1 D(0,1,n)=  -1.70316519649
n= 2 D(0,1,n)=  -3.15689893032
n= 3 D(0,1,n)=  -0.0783067753867
n= 4 D(0,1,n)=  -0.625090513985
n= 5 D(0,1,n)=  -0.559770072283
n= 6 D(0,1,n)=  -0.400793957569
n= 7 D(0,1,n)=  2.36825041699
n= 8 D(0,1,n)=  0.63712829999
n= 9 D(0,1,n)=  -1.36977682536
n= 10 D(0,1,n)=  -2.01223723514
n= 11 D(0,1,n)=  -2.25146647511
n= 12 D(0,1,n)=  -3.80275470639
n= 13 D(0,1,n)=  -7.01351141856
n= 14 D(0,1,n)=  -2.8209316073
n= 15 D(0,1,n)=  -0.864742391334
n= 16 D(0,1,n)=  4.99977466923
n= 17 D(0,1,n)=  4.82969373086
n= 18 D(0,1,n)=  1.09875543083
n= 19 D(0,1,n)=  0.222831424177
n= 20 D(0,1,n)=  0.978667300024
n= 21 D(0,1,n)=  1.2777875016
n= 22 D(0,1,n)=  0.94787562668
n= 23 D(0,1,n)=  0.933386558862
n= 24 D(0,1,n)=  2.24107366722
n= 25 D(0,1,n)=  1.57306286822
n= 26 D(0,1,n)=  0.807736179835
n= 27 D(0,1,n)=  0.853131630589
n= 28 D(0,1,n)=  1.65885992218
n= 29 D(0,1,n)=  1.66741255787
n= 30 D(0,1,n)=  -0.116963365893
n= 31 D(0,1,n)=  0.0580033097722
n= 32 D(0,1,n)=  0.0405622866312
n= 33 D(0,1,n)=  5.00168980519
n= 34 D(0,1,n)=  0.325057190238
n= 35 D(0,1,n)=  -0.583392000847
n= 36 D(0,1,n)=  0.485786233104
n= 37 D(0,1,n)=  -0.322429279193
n= 38 D(0,1,n)=  0.616588793875
n= 39 D(0,1,n)=  -3.65807071492
n= 40 D(0,1,n)=  -0.995087447833
n= 41 D(0,1,n)=  -2.44773827802
n= 42 D(0,1,n)=  0.134177889722
n= 43 D(0,1,n)=  -0.1109711535
n= 44 D(0,1,n)=  0.0356996213428
n= 45 D(0,1,n)=  -1.51160028996
n= 46 D(0,1,n)=  0.594197440151
n= 47 D(0,1,n)=  -1.39484799829
n= 48 D(0,1,n)=  -2.99400250064
n= 49 D(0,1,n)=  -0.276952301482
n= 50 D(0,1,n)=  -0.190185098
n= 51 D(0,1,n)=  1.77267900666
n= 52 D(0,1,n)=  0.112144161645
n= 53 D(0,1,n)=  0.502121650774
n= 54 D(0,1,n)=  0.144086390694
n= 55 D(0,1,n)=  -2.21802072682
n= 56 D(0,1,n)=  1.87210048345
n= 57 D(0,1,n)=  2.04740468567
n= 58 D(0,1,n)=  0.169256647934
n= 59 D(0,1,n)=  0.583170334545
n= 60 D(0,1,n)=  -1.66889379702
n= 61 D(0,1,n)=  1.28512482349
n= 62 D(0,1,n)=  0.487549321584
n= 63 D(0,1,n)=  -0.0743751843818
n= 64 D(0,1,n)=  -0.0665341171896
n= 65 D(0,1,n)=  -0.0746324450697
n= 66 D(0,1,n)=  -2.09303306935
n= 67 D(0,1,n)=  -0.427410356238
n= 68 D(0,1,n)=  -1.30903677794
n= 69 D(0,1,n)=  2.62856621555
n= 70 D(0,1,n)=  1.20629630532
n= 71 D(0,1,n)=  1.02772638765
n= 72 D(0,1,n)=  -0.0534393022198
n= 73 D(0,1,n)=  -0.0127522510945
n= 74 D(0,1,n)=  -0.0481114053887
n= 75 D(0,1,n)=  0.455952953179
n= 76 D(0,1,n)=  0.263427191524
n= 77 D(0,1,n)=  -0.182532418737
v=  [-0.00011687328728659335, 4.7802242718088122e-05, 0.00026744220489569997, 3.1692450676419203e-06, 0.00039282795033789936, -0.00029999609976613651, -0.00017735730430357236, -0.00047618159141205681, 0.00068684431175221675, -0.00090055163062471323, 4.4041520472347614e-05, 0.00034456661886156831, 0.00069372419868945232, 0.00015903718150600123, 0.00021192847411074411, -0.0001455929889515173, -0.00031412136799372837, -0.00077707196169256646, 0.002336034657943417, -2.3367923361250946e-05, 7.7879139924972411e-05, 0.0021513164664654872, 0.0023684828906314517, 0.0025279703628669306, 0.0010814077464886883, -0.00024602836692295331, 0.00014521398032699541, 7.8968334042824279e-05, -0.0021439440541710236, 0.00028536172594385059, 0.00056316341073590675, 0.00056750340573742425, -0.00071994623646681516, -0.00023064555425099327, -0.00035451686267367564, -0.00028831694877636991, 0.0035680871843502063, -0.0039307150686272276, -0.00041766226297002592, -0.00029031451991632133, 0.00066739614941004966, 0.0002066922751398851, 0.0012838730003601592, -0.00085580426793596502, -0.0016713102382844456, 0.00015954823713319884, 0.00027328851658393226, -0.00093926502310691796, 0.00022856066289103657, 0.0004486395882147746, -0.00014779593480518103, 0.00045587367921718567, -0.00069663645036304161, -0.0003308325949739195, -0.00042898174281629046, 0.00046451828097895725, -0.00012790239550535616, 0.001479262983464072, -0.0024486628623208075, -0.00057370873973468391, -0.00051497847613015671, 9.1370119637460692e-05, 0.00048392326526625968, 0.0014910413539861069, -0.00029292101415051878, 0.0012061036031563715, 0.00025553319448768833, -0.00013585936809658311, 0.00051466141815274271, -0.0016697774508524115, -0.0010233039349217597, 0.0022863873571402475, -0.00037820275612776224, 0.00066939354386649503, -0.00020554205851423235, 0.0010683650517370363, -0.00054811984627404597, -0.0004540253741046104]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999779
Pold_max = 1.9999515
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9999515
den_err = 1.9996431
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999905
Pold_max = 1.9999779
den_err = 1.9999230
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999997
den_err = 1.9999988
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999918
Pold_max = 1.9999905
den_err = 1.9999988
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999981
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999918
Pold_max = 1.9999918
den_err = 1.9999981
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999761
Pold_max = 1.9999998
den_err = 0.39999963
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999047
Pold_max = 1.6004809
den_err = 0.31999334
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9455748
Pold_max = 1.5558872
den_err = 0.25598038
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6135637
Pold_max = 1.4651137
den_err = 0.19326611
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5808171
Pold_max = 1.4014812
den_err = 0.12943995
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5585370
Pold_max = 1.3421974
den_err = 0.10461218
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5432910
Pold_max = 1.3172045
den_err = 0.084201891
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5327762
Pold_max = 1.3654710
den_err = 0.067665287
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5254569
Pold_max = 1.4010350
den_err = 0.054336045
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5203146
Pold_max = 1.4273833
den_err = 0.043616315
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5166708
Pold_max = 1.4469980
den_err = 0.035004957
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5140692
Pold_max = 1.4616613
den_err = 0.028091541
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5121995
Pold_max = 1.4726632
den_err = 0.022543210
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5108479
Pold_max = 1.4809444
den_err = 0.018091302
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5098656
Pold_max = 1.4871954
den_err = 0.014519518
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5091482
Pold_max = 1.4919259
den_err = 0.011653979
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5086214
Pold_max = 1.4955139
den_err = 0.0093550281
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5082323
Pold_max = 1.4982407
den_err = 0.0075105667
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5079429
Pold_max = 1.5003169
den_err = 0.0060306469
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5077257
Pold_max = 1.5019000
den_err = 0.0049866533
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5075608
Pold_max = 1.5031085
den_err = 0.0041868620
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5074338
Pold_max = 1.5040320
den_err = 0.0035278861
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5073344
Pold_max = 1.5047377
den_err = 0.0029835419
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5072548
Pold_max = 1.5052769
den_err = 0.0025509535
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5071895
Pold_max = 1.5056884
den_err = 0.0022158033
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5071346
Pold_max = 1.5060017
den_err = 0.0019268384
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5070872
Pold_max = 1.5062393
den_err = 0.0016777195
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5070452
Pold_max = 1.5064183
den_err = 0.0014628825
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5070071
Pold_max = 1.5065521
den_err = 0.0012774863
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5069720
Pold_max = 1.5066507
den_err = 0.0011173462
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5069389
Pold_max = 1.5067220
den_err = 0.00097886177
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5069075
Pold_max = 1.5067720
den_err = 0.00085894588
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5068774
Pold_max = 1.5068054
den_err = 0.00075495756
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5068484
Pold_max = 1.5068258
den_err = 0.00066464105
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5068204
Pold_max = 1.5068361
den_err = 0.00058607134
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5067932
Pold_max = 1.5068386
den_err = 0.00051760627
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5067668
Pold_max = 1.5068350
den_err = 0.00045784485
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5067411
Pold_max = 1.5068266
den_err = 0.00040559137
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5067163
Pold_max = 1.5068146
den_err = 0.00035982459
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5066922
Pold_max = 1.5067999
den_err = 0.00031967142
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5066689
Pold_max = 1.5067832
den_err = 0.00028438458
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5066463
Pold_max = 1.5067650
den_err = 0.00025332361
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5066246
Pold_max = 1.5067458
den_err = 0.00022593882
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5066037
Pold_max = 1.5067259
den_err = 0.00020175763
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5065836
Pold_max = 1.5067056
den_err = 0.00018037315
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5065643
Pold_max = 1.5066852
den_err = 0.00016143440
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5065457
Pold_max = 1.5066649
den_err = 0.00014463809
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5065280
Pold_max = 1.5066448
den_err = 0.00013263516
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5065111
Pold_max = 1.5066250
den_err = 0.00012320611
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5064949
Pold_max = 1.5066056
den_err = 0.00011448908
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5064795
Pold_max = 1.5065867
den_err = 0.00010642147
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5064648
Pold_max = 1.5065683
den_err = 9.8947876e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5064508
Pold_max = 1.5065505
den_err = 9.2018981e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5064375
Pold_max = 1.5065334
den_err = 8.5590687e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5064249
Pold_max = 1.5065169
den_err = 7.9623352e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5064130
Pold_max = 1.5065010
den_err = 7.4081191e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5064017
Pold_max = 1.5064858
den_err = 6.8931773e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5063910
Pold_max = 1.5064712
den_err = 6.4145594e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5063808
Pold_max = 1.5064573
den_err = 5.9695734e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5063712
Pold_max = 1.5064440
den_err = 5.5557552e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5063622
Pold_max = 1.5064314
den_err = 5.1708442e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5063537
Pold_max = 1.5064194
den_err = 4.8127615e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5063456
Pold_max = 1.5064079
den_err = 4.4795920e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5063380
Pold_max = 1.5063971
den_err = 4.1695680e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5063309
Pold_max = 1.5063868
den_err = 3.8810559e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5063242
Pold_max = 1.5063770
den_err = 3.6125440e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5063178
Pold_max = 1.5063678
den_err = 3.3626318e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5063119
Pold_max = 1.5063591
den_err = 3.1300210e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5063063
Pold_max = 1.5063508
den_err = 2.9135067e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5063010
Pold_max = 1.5063430
den_err = 2.7119702e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5062961
Pold_max = 1.5063357
den_err = 2.5243722e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5062914
Pold_max = 1.5063288
den_err = 2.3497469e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5062871
Pold_max = 1.5063222
den_err = 2.1871962e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5062830
Pold_max = 1.5063161
den_err = 2.0358847e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5062792
Pold_max = 1.5063103
den_err = 1.8950355e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5062756
Pold_max = 1.5063048
den_err = 1.7639255e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5062722
Pold_max = 1.5062997
den_err = 1.6418819e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5062691
Pold_max = 1.5062949
den_err = 1.5282783e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5062661
Pold_max = 1.5062903
den_err = 1.4225319e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5062634
Pold_max = 1.5062861
den_err = 1.3240998e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5062608
Pold_max = 1.5062821
den_err = 1.2324770e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5062584
Pold_max = 1.5062784
den_err = 1.1471929e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5062561
Pold_max = 1.5062748
den_err = 1.0678098e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5062540
Pold_max = 1.5062716
den_err = 9.9391969e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Derivative couplings computations for all atoms, time = 3.1820000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -505.16873
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3540000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -505.39676
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  15.553
actual force: n=  0 MOL[i].f[n]=  -0.189323874326
all forces: n= 

s=  0 force(s,n)=  (-0.189323874326-0j)
s=  1 force(s,n)=  (-0.192094404506-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0586682017154
all forces: n= 

s=  0 force(s,n)=  (-0.0586682017154-0j)
s=  1 force(s,n)=  (-0.0569919453254-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0758853450812
all forces: n= 

s=  0 force(s,n)=  (-0.0758853450812-0j)
s=  1 force(s,n)=  (-0.0648936649846-0j)
actual force: n=  3 MOL[i].f[n]=  -0.116031222538
all forces: n= 

s=  0 force(s,n)=  (-0.116031222538-0j)
s=  1 force(s,n)=  (-0.101615225613-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0402494588741
all forces: n= 

s=  0 force(s,n)=  (-0.0402494588741-0j)
s=  1 force(s,n)=  (-0.0407558118576-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0363487347843
all forces: n= 

s=  0 force(s,n)=  (-0.0363487347843-0j)
s=  1 force(s,n)=  (-0.0347912481351-0j)
actual force: n=  6 MOL[i].f[n]=  0.0761120540324
all forces: n= 

s=  0 force(s,n)=  (0.0761120540324-0j)
s=  1 force(s,n)=  (0.0408412298086-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0711192805161
all forces: n= 

s=  0 force(s,n)=  (-0.0711192805161-0j)
s=  1 force(s,n)=  (-0.0572124640193-0j)
actual force: n=  8 MOL[i].f[n]=  0.0172426520903
all forces: n= 

s=  0 force(s,n)=  (0.0172426520903-0j)
s=  1 force(s,n)=  (0.0239949850169-0j)
actual force: n=  9 MOL[i].f[n]=  0.201014682148
all forces: n= 

s=  0 force(s,n)=  (0.201014682148-0j)
s=  1 force(s,n)=  (0.204775342943-0j)
actual force: n=  10 MOL[i].f[n]=  0.15223053838
all forces: n= 

s=  0 force(s,n)=  (0.15223053838-0j)
s=  1 force(s,n)=  (0.139804859368-0j)
actual force: n=  11 MOL[i].f[n]=  0.0121810745687
all forces: n= 

s=  0 force(s,n)=  (0.0121810745687-0j)
s=  1 force(s,n)=  (-0.00478807110477-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0256607591455
all forces: n= 

s=  0 force(s,n)=  (-0.0256607591455-0j)
s=  1 force(s,n)=  (-0.0375605950099-0j)
actual force: n=  13 MOL[i].f[n]=  0.0642093673885
all forces: n= 

s=  0 force(s,n)=  (0.0642093673885-0j)
s=  1 force(s,n)=  (0.0587936509855-0j)
actual force: n=  14 MOL[i].f[n]=  0.171286030709
all forces: n= 

s=  0 force(s,n)=  (0.171286030709-0j)
s=  1 force(s,n)=  (0.175599289101-0j)
actual force: n=  15 MOL[i].f[n]=  0.0237030068235
all forces: n= 

s=  0 force(s,n)=  (0.0237030068235-0j)
s=  1 force(s,n)=  (0.0320969139086-0j)
actual force: n=  16 MOL[i].f[n]=  -0.00318394703183
all forces: n= 

s=  0 force(s,n)=  (-0.00318394703183-0j)
s=  1 force(s,n)=  (-0.00111764477792-0j)
actual force: n=  17 MOL[i].f[n]=  0.00762395840897
all forces: n= 

s=  0 force(s,n)=  (0.00762395840897-0j)
s=  1 force(s,n)=  (3.8486292667e-05-0j)
actual force: n=  18 MOL[i].f[n]=  0.15833872712
all forces: n= 

s=  0 force(s,n)=  (0.15833872712-0j)
s=  1 force(s,n)=  (0.15796032103-0j)
actual force: n=  19 MOL[i].f[n]=  0.0470820550787
all forces: n= 

s=  0 force(s,n)=  (0.0470820550787-0j)
s=  1 force(s,n)=  (0.0475233969162-0j)
actual force: n=  20 MOL[i].f[n]=  0.0179379999126
all forces: n= 

s=  0 force(s,n)=  (0.0179379999126-0j)
s=  1 force(s,n)=  (0.0181454939468-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00785265650845
all forces: n= 

s=  0 force(s,n)=  (-0.00785265650845-0j)
s=  1 force(s,n)=  (-0.00878177055598-0j)
actual force: n=  22 MOL[i].f[n]=  0.000621519526489
all forces: n= 

s=  0 force(s,n)=  (0.000621519526489-0j)
s=  1 force(s,n)=  (0.000277175431583-0j)
actual force: n=  23 MOL[i].f[n]=  -0.00193245801213
all forces: n= 

s=  0 force(s,n)=  (-0.00193245801213-0j)
s=  1 force(s,n)=  (-0.00157987613989-0j)
actual force: n=  24 MOL[i].f[n]=  -0.129491184518
all forces: n= 

s=  0 force(s,n)=  (-0.129491184518-0j)
s=  1 force(s,n)=  (-0.129106055716-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0713899551968
all forces: n= 

s=  0 force(s,n)=  (-0.0713899551968-0j)
s=  1 force(s,n)=  (-0.0712796561552-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00918656564609
all forces: n= 

s=  0 force(s,n)=  (-0.00918656564609-0j)
s=  1 force(s,n)=  (-0.00852544610619-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0081398775977
all forces: n= 

s=  0 force(s,n)=  (-0.0081398775977-0j)
s=  1 force(s,n)=  (-0.00818310760028-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0234316532633
all forces: n= 

s=  0 force(s,n)=  (-0.0234316532633-0j)
s=  1 force(s,n)=  (-0.0234737247912-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0450285672414
all forces: n= 

s=  0 force(s,n)=  (-0.0450285672414-0j)
s=  1 force(s,n)=  (-0.0449340078477-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0391191944887
all forces: n= 

s=  0 force(s,n)=  (-0.0391191944887-0j)
s=  1 force(s,n)=  (-0.0389988418767-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00217138743287
all forces: n= 

s=  0 force(s,n)=  (-0.00217138743287-0j)
s=  1 force(s,n)=  (-0.00192729122191-0j)
actual force: n=  32 MOL[i].f[n]=  0.0382360707124
all forces: n= 

s=  0 force(s,n)=  (0.0382360707124-0j)
s=  1 force(s,n)=  (0.0379301091008-0j)
actual force: n=  33 MOL[i].f[n]=  0.0744692149009
all forces: n= 

s=  0 force(s,n)=  (0.0744692149009-0j)
s=  1 force(s,n)=  (0.163242530012-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0939742804059
all forces: n= 

s=  0 force(s,n)=  (-0.0939742804059-0j)
s=  1 force(s,n)=  (-0.133027604602-0j)
actual force: n=  35 MOL[i].f[n]=  -0.131604555406
all forces: n= 

s=  0 force(s,n)=  (-0.131604555406-0j)
s=  1 force(s,n)=  (-0.0335144644699-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0334909277649
all forces: n= 

s=  0 force(s,n)=  (-0.0334909277649-0j)
s=  1 force(s,n)=  (-0.046692830897-0j)
actual force: n=  37 MOL[i].f[n]=  0.0852010743247
all forces: n= 

s=  0 force(s,n)=  (0.0852010743247-0j)
s=  1 force(s,n)=  (0.081221070089-0j)
actual force: n=  38 MOL[i].f[n]=  0.0251122048368
all forces: n= 

s=  0 force(s,n)=  (0.0251122048368-0j)
s=  1 force(s,n)=  (0.0211881499544-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0383451989705
all forces: n= 

s=  0 force(s,n)=  (-0.0383451989705-0j)
s=  1 force(s,n)=  (-0.144402193073-0j)
actual force: n=  40 MOL[i].f[n]=  0.0795178572672
all forces: n= 

s=  0 force(s,n)=  (0.0795178572672-0j)
s=  1 force(s,n)=  (0.125483656659-0j)
actual force: n=  41 MOL[i].f[n]=  0.0531029403353
all forces: n= 

s=  0 force(s,n)=  (0.0531029403353-0j)
s=  1 force(s,n)=  (-0.0152674298033-0j)
actual force: n=  42 MOL[i].f[n]=  0.0589794042181
all forces: n= 

s=  0 force(s,n)=  (0.0589794042181-0j)
s=  1 force(s,n)=  (0.0689753593628-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0744807887793
all forces: n= 

s=  0 force(s,n)=  (-0.0744807887793-0j)
s=  1 force(s,n)=  (-0.0745738951906-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0212049943555
all forces: n= 

s=  0 force(s,n)=  (-0.0212049943555-0j)
s=  1 force(s,n)=  (-0.0202138045037-0j)
actual force: n=  45 MOL[i].f[n]=  -0.125518733921
all forces: n= 

s=  0 force(s,n)=  (-0.125518733921-0j)
s=  1 force(s,n)=  (-0.0481649943504-0j)
actual force: n=  46 MOL[i].f[n]=  0.112531084073
all forces: n= 

s=  0 force(s,n)=  (0.112531084073-0j)
s=  1 force(s,n)=  (0.0681504839882-0j)
actual force: n=  47 MOL[i].f[n]=  0.120501977768
all forces: n= 

s=  0 force(s,n)=  (0.120501977768-0j)
s=  1 force(s,n)=  (0.0642995194963-0j)
actual force: n=  48 MOL[i].f[n]=  0.289855273009
all forces: n= 

s=  0 force(s,n)=  (0.289855273009-0j)
s=  1 force(s,n)=  (0.225692468495-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0147946366877
all forces: n= 

s=  0 force(s,n)=  (-0.0147946366877-0j)
s=  1 force(s,n)=  (6.70580317434e-05-0j)
actual force: n=  50 MOL[i].f[n]=  -0.102256205308
all forces: n= 

s=  0 force(s,n)=  (-0.102256205308-0j)
s=  1 force(s,n)=  (-0.098672944803-0j)
actual force: n=  51 MOL[i].f[n]=  -0.11136869131
all forces: n= 

s=  0 force(s,n)=  (-0.11136869131-0j)
s=  1 force(s,n)=  (-0.114732871131-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0756715600088
all forces: n= 

s=  0 force(s,n)=  (-0.0756715600088-0j)
s=  1 force(s,n)=  (-0.0512531527932-0j)
actual force: n=  53 MOL[i].f[n]=  -0.148578864526
all forces: n= 

s=  0 force(s,n)=  (-0.148578864526-0j)
s=  1 force(s,n)=  (-0.0878076040612-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0425680984445
all forces: n= 

s=  0 force(s,n)=  (-0.0425680984445-0j)
s=  1 force(s,n)=  (-0.0322654417189-0j)
actual force: n=  55 MOL[i].f[n]=  0.0132778859239
all forces: n= 

s=  0 force(s,n)=  (0.0132778859239-0j)
s=  1 force(s,n)=  (0.00514939822523-0j)
actual force: n=  56 MOL[i].f[n]=  0.0589044408662
all forces: n= 

s=  0 force(s,n)=  (0.0589044408662-0j)
s=  1 force(s,n)=  (0.00717869761867-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0512969549548
all forces: n= 

s=  0 force(s,n)=  (-0.0512969549548-0j)
s=  1 force(s,n)=  (-0.0484280942097-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0129924864099
all forces: n= 

s=  0 force(s,n)=  (-0.0129924864099-0j)
s=  1 force(s,n)=  (-0.0144179208726-0j)
actual force: n=  59 MOL[i].f[n]=  0.0884315638837
all forces: n= 

s=  0 force(s,n)=  (0.0884315638837-0j)
s=  1 force(s,n)=  (0.0868040477735-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0473617932286
all forces: n= 

s=  0 force(s,n)=  (-0.0473617932286-0j)
s=  1 force(s,n)=  (-0.00238868489831-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0306980162703
all forces: n= 

s=  0 force(s,n)=  (-0.0306980162703-0j)
s=  1 force(s,n)=  (-0.0195541909534-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0305769423331
all forces: n= 

s=  0 force(s,n)=  (-0.0305769423331-0j)
s=  1 force(s,n)=  (-0.0424976926395-0j)
actual force: n=  63 MOL[i].f[n]=  0.0203523363946
all forces: n= 

s=  0 force(s,n)=  (0.0203523363946-0j)
s=  1 force(s,n)=  (0.019715491695-0j)
actual force: n=  64 MOL[i].f[n]=  -0.000589915175641
all forces: n= 

s=  0 force(s,n)=  (-0.000589915175641-0j)
s=  1 force(s,n)=  (0.00447675195235-0j)
actual force: n=  65 MOL[i].f[n]=  0.000799468283137
all forces: n= 

s=  0 force(s,n)=  (0.000799468283137-0j)
s=  1 force(s,n)=  (-0.00171395389916-0j)
actual force: n=  66 MOL[i].f[n]=  0.110928330658
all forces: n= 

s=  0 force(s,n)=  (0.110928330658-0j)
s=  1 force(s,n)=  (0.0887840081912-0j)
actual force: n=  67 MOL[i].f[n]=  0.0296568309532
all forces: n= 

s=  0 force(s,n)=  (0.0296568309532-0j)
s=  1 force(s,n)=  (0.0246013837273-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0193838091498
all forces: n= 

s=  0 force(s,n)=  (-0.0193838091498-0j)
s=  1 force(s,n)=  (0.0137070658336-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0309066017119
all forces: n= 

s=  0 force(s,n)=  (-0.0309066017119-0j)
s=  1 force(s,n)=  (-0.0309083206854-0j)
actual force: n=  70 MOL[i].f[n]=  -0.000916139926225
all forces: n= 

s=  0 force(s,n)=  (-0.000916139926225-0j)
s=  1 force(s,n)=  (-0.00136685420283-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0077736302175
all forces: n= 

s=  0 force(s,n)=  (-0.0077736302175-0j)
s=  1 force(s,n)=  (-0.00850948434798-0j)
actual force: n=  72 MOL[i].f[n]=  0.00114667024432
all forces: n= 

s=  0 force(s,n)=  (0.00114667024432-0j)
s=  1 force(s,n)=  (0.00124325762632-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00346994521834
all forces: n= 

s=  0 force(s,n)=  (-0.00346994521834-0j)
s=  1 force(s,n)=  (-0.00370118853194-0j)
actual force: n=  74 MOL[i].f[n]=  0.00850132678111
all forces: n= 

s=  0 force(s,n)=  (0.00850132678111-0j)
s=  1 force(s,n)=  (0.00911853746585-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0184239301201
all forces: n= 

s=  0 force(s,n)=  (-0.0184239301201-0j)
s=  1 force(s,n)=  (-0.0190034912314-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00652656000359
all forces: n= 

s=  0 force(s,n)=  (-0.00652656000359-0j)
s=  1 force(s,n)=  (-0.0048955400782-0j)
actual force: n=  77 MOL[i].f[n]=  0.00989896290471
all forces: n= 

s=  0 force(s,n)=  (0.00989896290471-0j)
s=  1 force(s,n)=  (0.00970531124551-0j)
half  5.11149272222 0.0693885461709 -0.116031222538 -113.513638292
end  5.11149272222 -1.09092367921 -0.116031222538 0.164870664514
Hopping probability matrix = 

    0.076151969     0.92384803
     0.27000378     0.72999622
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.11149272222 0.632439787815 -0.116031222538
n= 0 D(0,1,n)=  -2.36881012402
n= 1 D(0,1,n)=  -0.618530361979
n= 2 D(0,1,n)=  0.853189751767
n= 3 D(0,1,n)=  2.47628514705
n= 4 D(0,1,n)=  0.246649520977
n= 5 D(0,1,n)=  -1.71710474615
n= 6 D(0,1,n)=  1.77633392061
n= 7 D(0,1,n)=  3.4116429891
n= 8 D(0,1,n)=  -0.485874314431
n= 9 D(0,1,n)=  1.32787578444
n= 10 D(0,1,n)=  -3.16070701988
n= 11 D(0,1,n)=  -0.236925223094
n= 12 D(0,1,n)=  -7.36705634562
n= 13 D(0,1,n)=  -3.01535728989
n= 14 D(0,1,n)=  -1.14150367682
n= 15 D(0,1,n)=  4.90660821507
n= 16 D(0,1,n)=  2.70758879635
n= 17 D(0,1,n)=  2.8068276032
n= 18 D(0,1,n)=  1.02096731468
n= 19 D(0,1,n)=  0.54861592338
n= 20 D(0,1,n)=  -0.198618149367
n= 21 D(0,1,n)=  -1.4237712923
n= 22 D(0,1,n)=  -1.9869644877
n= 23 D(0,1,n)=  -1.37111502054
n= 24 D(0,1,n)=  -1.62449761432
n= 25 D(0,1,n)=  -1.09437735821
n= 26 D(0,1,n)=  -0.791694722425
n= 27 D(0,1,n)=  0.389885661851
n= 28 D(0,1,n)=  2.67070373319
n= 29 D(0,1,n)=  1.59606744561
n= 30 D(0,1,n)=  0.186561000726
n= 31 D(0,1,n)=  -0.0217367805148
n= 32 D(0,1,n)=  -0.00607887693032
n= 33 D(0,1,n)=  -0.299039965969
n= 34 D(0,1,n)=  4.02804001639
n= 35 D(0,1,n)=  -5.09439274394
n= 36 D(0,1,n)=  -0.210619839684
n= 37 D(0,1,n)=  -1.24913561427
n= 38 D(0,1,n)=  0.0667298086308
n= 39 D(0,1,n)=  -3.17188863483
n= 40 D(0,1,n)=  -2.30422051361
n= 41 D(0,1,n)=  5.05369971421
n= 42 D(0,1,n)=  0.181970763021
n= 43 D(0,1,n)=  -0.43165203181
n= 44 D(0,1,n)=  0.0372410043412
n= 45 D(0,1,n)=  0.072892910346
n= 46 D(0,1,n)=  -0.0163059204634
n= 47 D(0,1,n)=  3.03313164742
n= 48 D(0,1,n)=  6.40217413426
n= 49 D(0,1,n)=  1.5335298917
n= 50 D(0,1,n)=  -0.735938113084
n= 51 D(0,1,n)=  0.168817719468
n= 52 D(0,1,n)=  0.505785639901
n= 53 D(0,1,n)=  0.59115888882
n= 54 D(0,1,n)=  4.55080574584
n= 55 D(0,1,n)=  -1.17865638387
n= 56 D(0,1,n)=  3.93194716313
n= 57 D(0,1,n)=  -0.18799069647
n= 58 D(0,1,n)=  0.323286855257
n= 59 D(0,1,n)=  -1.75465557507
n= 60 D(0,1,n)=  2.95702124345
n= 61 D(0,1,n)=  -0.787699346677
n= 62 D(0,1,n)=  -3.01900385315
n= 63 D(0,1,n)=  -0.26477483349
n= 64 D(0,1,n)=  -0.0787823583208
n= 65 D(0,1,n)=  -0.016821259886
n= 66 D(0,1,n)=  -3.64085801929
n= 67 D(0,1,n)=  2.35808819882
n= 68 D(0,1,n)=  0.226997587038
n= 69 D(0,1,n)=  -6.01896306531
n= 70 D(0,1,n)=  -2.50946629189
n= 71 D(0,1,n)=  -1.52060786868
n= 72 D(0,1,n)=  0.0466763329912
n= 73 D(0,1,n)=  -0.0533894530688
n= 74 D(0,1,n)=  -0.130515768435
n= 75 D(0,1,n)=  0.113394537502
n= 76 D(0,1,n)=  0.173049647092
n= 77 D(0,1,n)=  0.0238592978385
v=  [-0.00036511290913596211, -2.5450846911470968e-05, 0.00022524263458836337, -2.4109989492573167e-05, 0.00036390111342951125, -0.0003877808098859329, -5.1366987126368977e-05, -0.00043270290241876784, 0.00068715079370260167, -0.00067472049231660064, 8.263257526311006e-05, 0.00034816271036316857, 0.0004361098887208318, 0.00012184302023382287, 0.00033210993614572249, 3.202364327496763e-05, -0.00023096475394489678, -0.00068088809958322442, 0.0044462750426840537, 0.00069692328367494379, 0.00019790453247538832, 0.0015265559152741436, 0.0016226427952803046, 0.0019875962408909013, -0.00094342533120493177, -0.0014376314538465322, -0.00025465371231608771, 0.00013804279615508086, -0.0013874128286197049, 0.00039976764570555975, 0.00020801246166709224, 0.00053563444373870312, -0.00030604667436312185, -0.00018046398653643993, -0.0003183350626951319, -0.00053026282851497992, 0.0031237595235132035, -0.0034764328231271782, -0.00011903896772893223, -0.00040680736018143841, 0.00066687687545751416, 0.00038603781268203792, 0.0019947929004505141, -0.0018300298576341177, -0.0018880221251504773, 4.720667022083444e-05, 0.00037556486156703229, -0.00073277614907433445, 0.00069684047648262517, 0.00048387073731364521, -0.00026459769594325218, 0.00035950698794299618, -0.00074968353304890949, -0.00044776516040584397, -0.00032321205431987311, 0.00043918184073874584, 5.0888793335437001e-05, 0.00084968685452421451, -0.0024676350814807238, -0.00027573892654730718, -0.00046424873407572621, 3.8289866258282844e-05, 0.00036002799579468804, 0.0016122886913693311, -0.00032918278474818404, 0.0012084344537629031, 0.00024113322219628921, -3.3812870618772714e-05, 0.00050417022207583598, -0.004286009011723808, -0.0019837903055730699, 0.0016258080839120855, -0.00034804151615729854, 0.00061140056963730728, -0.00016244021849568785, 0.00091077000879676278, -0.00055361560611342196, -0.0003372373115980366]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999770
Pold_max = 1.9997417
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9997417
den_err = 1.9990965
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999907
Pold_max = 1.9999770
den_err = 1.9999128
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999789
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999916
Pold_max = 1.9999907
den_err = 1.9999800
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999998
den_err = 1.9999981
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999935
Pold_max = 1.9999916
den_err = 1.9999981
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999835
Pold_max = 1.9999997
den_err = 0.39999934
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998935
Pold_max = 1.6005506
den_err = 0.31999536
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9071604
Pold_max = 1.5160079
den_err = 0.25597829
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6214002
Pold_max = 1.4456391
den_err = 0.18533483
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5874812
Pold_max = 1.3873801
den_err = 0.12553505
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5637250
Pold_max = 1.3316609
den_err = 0.10114218
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5473193
Pold_max = 1.3284463
den_err = 0.081360500
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5359792
Pold_max = 1.3755020
den_err = 0.065401577
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5280828
Pold_max = 1.4098655
den_err = 0.052555649
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5225317
Pold_max = 1.4350882
den_err = 0.042226695
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5185908
Pold_max = 1.4536871
den_err = 0.033926165
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5157666
Pold_max = 1.4674560
den_err = 0.027257658
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5137250
Pold_max = 1.4776830
den_err = 0.021901086
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5122373
Pold_max = 1.4852997
den_err = 0.017598613
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5111450
Pold_max = 1.4909848
den_err = 0.014142831
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5103372
Pold_max = 1.4952353
den_err = 0.011367031
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5097356
Pold_max = 1.4984172
den_err = 0.0091372768
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5092842
Pold_max = 1.5008012
den_err = 0.0073460009
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5089429
Pold_max = 1.5025881
den_err = 0.0059068258
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5086826
Pold_max = 1.5039273
den_err = 0.0047503997
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5084823
Pold_max = 1.5049304
den_err = 0.0038210441
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5083264
Pold_max = 1.5056809
den_err = 0.0030740595
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5082036
Pold_max = 1.5062411
den_err = 0.0024885838
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5081057
Pold_max = 1.5066582
den_err = 0.0021254284
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5080264
Pold_max = 1.5069673
den_err = 0.0018422439
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5079612
Pold_max = 1.5071950
den_err = 0.0015983854
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5079067
Pold_max = 1.5073613
den_err = 0.0013885036
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5078603
Pold_max = 1.5074813
den_err = 0.0012078627
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5078202
Pold_max = 1.5075663
den_err = 0.0010523196
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5077849
Pold_max = 1.5076251
den_err = 0.00091828084
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5077535
Pold_max = 1.5076641
den_err = 0.00080264945
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5077251
Pold_max = 1.5076883
den_err = 0.00070276857
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5076992
Pold_max = 1.5077013
den_err = 0.00061636632
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5076753
Pold_max = 1.5077061
den_err = 0.00054150451
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5076531
Pold_max = 1.5077047
den_err = 0.00047653198
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5076323
Pold_max = 1.5076988
den_err = 0.00042004323
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5076127
Pold_max = 1.5076897
den_err = 0.00037084224
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5075942
Pold_max = 1.5076782
den_err = 0.00032791097
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5075767
Pold_max = 1.5076651
den_err = 0.00029038247
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5075601
Pold_max = 1.5076509
den_err = 0.00025751780
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5075444
Pold_max = 1.5076361
den_err = 0.00022868639
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5075294
Pold_max = 1.5076209
den_err = 0.00020334947
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5075151
Pold_max = 1.5076056
den_err = 0.00018104597
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5075015
Pold_max = 1.5075903
den_err = 0.00016138072
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5074886
Pold_max = 1.5075753
den_err = 0.00014401434
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5074763
Pold_max = 1.5075605
den_err = 0.00012865492
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5074646
Pold_max = 1.5075462
den_err = 0.00011505085
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5074535
Pold_max = 1.5075322
den_err = 0.00010298481
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5074430
Pold_max = 1.5075187
den_err = 9.2268791e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5074330
Pold_max = 1.5075057
den_err = 8.2739766e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5074235
Pold_max = 1.5074931
den_err = 7.4256113e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5074145
Pold_max = 1.5074811
den_err = 6.8664091e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5074060
Pold_max = 1.5074696
den_err = 6.3903442e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5073979
Pold_max = 1.5074586
den_err = 5.9454073e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5073902
Pold_max = 1.5074480
den_err = 5.5299001e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5073830
Pold_max = 1.5074380
den_err = 5.1421572e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5073762
Pold_max = 1.5074285
den_err = 4.7805577e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5073698
Pold_max = 1.5074194
den_err = 4.4435337e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5073637
Pold_max = 1.5074107
den_err = 4.1295765e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5073580
Pold_max = 1.5074025
den_err = 3.8372413e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5073526
Pold_max = 1.5073948
den_err = 3.5651498e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5073475
Pold_max = 1.5073874
den_err = 3.3119913e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5073427
Pold_max = 1.5073804
den_err = 3.0765235e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5073382
Pold_max = 1.5073739
den_err = 2.8575721e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5073340
Pold_max = 1.5073676
den_err = 2.6540288e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5073300
Pold_max = 1.5073617
den_err = 2.4648507e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5073263
Pold_max = 1.5073562
den_err = 2.2890574e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5073228
Pold_max = 1.5073509
den_err = 2.1257289e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5073195
Pold_max = 1.5073460
den_err = 1.9740034e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5073164
Pold_max = 1.5073414
den_err = 1.8330739e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5073135
Pold_max = 1.5073370
den_err = 1.7021863e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5073108
Pold_max = 1.5073329
den_err = 1.5806360e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5073082
Pold_max = 1.5073290
den_err = 1.4677655e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5073059
Pold_max = 1.5073254
den_err = 1.3629615e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5073036
Pold_max = 1.5073219
den_err = 1.2656525e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5073016
Pold_max = 1.5073187
den_err = 1.1753063e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5072996
Pold_max = 1.5073157
den_err = 1.0914274e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5072978
Pold_max = 1.5073129
den_err = 1.0135545e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5072961
Pold_max = 1.5073102
den_err = 9.4125886e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Ground state calculations, time = 6.8480000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.6980000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -504.78135
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3060000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -505.01219
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.175
actual force: n=  0 MOL[i].f[n]=  -0.0965723223394
all forces: n= 

s=  0 force(s,n)=  (-0.0965723223394-0j)
s=  1 force(s,n)=  (-0.0991169618413-0j)
actual force: n=  1 MOL[i].f[n]=  -0.038120328007
all forces: n= 

s=  0 force(s,n)=  (-0.038120328007-0j)
s=  1 force(s,n)=  (-0.0357332074482-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0844893671546
all forces: n= 

s=  0 force(s,n)=  (-0.0844893671546-0j)
s=  1 force(s,n)=  (-0.0711584936192-0j)
actual force: n=  3 MOL[i].f[n]=  -0.10486536866
all forces: n= 

s=  0 force(s,n)=  (-0.10486536866-0j)
s=  1 force(s,n)=  (-0.0894082939782-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0242538984606
all forces: n= 

s=  0 force(s,n)=  (-0.0242538984606-0j)
s=  1 force(s,n)=  (-0.024951679095-0j)
actual force: n=  5 MOL[i].f[n]=  0.00572479416004
all forces: n= 

s=  0 force(s,n)=  (0.00572479416004-0j)
s=  1 force(s,n)=  (0.00652772804885-0j)
actual force: n=  6 MOL[i].f[n]=  0.0802827818218
all forces: n= 

s=  0 force(s,n)=  (0.0802827818218-0j)
s=  1 force(s,n)=  (0.0443226716478-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0725449438999
all forces: n= 

s=  0 force(s,n)=  (-0.0725449438999-0j)
s=  1 force(s,n)=  (-0.0547955663161-0j)
actual force: n=  8 MOL[i].f[n]=  -0.00290348488365
all forces: n= 

s=  0 force(s,n)=  (-0.00290348488365-0j)
s=  1 force(s,n)=  (0.00776488380063-0j)
actual force: n=  9 MOL[i].f[n]=  0.193668585595
all forces: n= 

s=  0 force(s,n)=  (0.193668585595-0j)
s=  1 force(s,n)=  (0.196649493543-0j)
actual force: n=  10 MOL[i].f[n]=  0.142714460506
all forces: n= 

s=  0 force(s,n)=  (0.142714460506-0j)
s=  1 force(s,n)=  (0.127596410435-0j)
actual force: n=  11 MOL[i].f[n]=  0.0110758035421
all forces: n= 

s=  0 force(s,n)=  (0.0110758035421-0j)
s=  1 force(s,n)=  (-0.00950330710267-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0451548208339
all forces: n= 

s=  0 force(s,n)=  (-0.0451548208339-0j)
s=  1 force(s,n)=  (-0.0579489658757-0j)
actual force: n=  13 MOL[i].f[n]=  0.0509396850256
all forces: n= 

s=  0 force(s,n)=  (0.0509396850256-0j)
s=  1 force(s,n)=  (0.0451962704563-0j)
actual force: n=  14 MOL[i].f[n]=  0.162261834465
all forces: n= 

s=  0 force(s,n)=  (0.162261834465-0j)
s=  1 force(s,n)=  (0.167280620864-0j)
actual force: n=  15 MOL[i].f[n]=  0.0345459605364
all forces: n= 

s=  0 force(s,n)=  (0.0345459605364-0j)
s=  1 force(s,n)=  (0.0432937847098-0j)
actual force: n=  16 MOL[i].f[n]=  0.00714159264964
all forces: n= 

s=  0 force(s,n)=  (0.00714159264964-0j)
s=  1 force(s,n)=  (0.00875778017371-0j)
actual force: n=  17 MOL[i].f[n]=  0.022573702809
all forces: n= 

s=  0 force(s,n)=  (0.022573702809-0j)
s=  1 force(s,n)=  (0.0130811043439-0j)
actual force: n=  18 MOL[i].f[n]=  0.0650352800038
all forces: n= 

s=  0 force(s,n)=  (0.0650352800038-0j)
s=  1 force(s,n)=  (0.0647083453671-0j)
actual force: n=  19 MOL[i].f[n]=  0.0214026782953
all forces: n= 

s=  0 force(s,n)=  (0.0214026782953-0j)
s=  1 force(s,n)=  (0.0218626404839-0j)
actual force: n=  20 MOL[i].f[n]=  0.0106003664897
all forces: n= 

s=  0 force(s,n)=  (0.0106003664897-0j)
s=  1 force(s,n)=  (0.0108106439896-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0212451277285
all forces: n= 

s=  0 force(s,n)=  (-0.0212451277285-0j)
s=  1 force(s,n)=  (-0.022165080208-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0165849414777
all forces: n= 

s=  0 force(s,n)=  (-0.0165849414777-0j)
s=  1 force(s,n)=  (-0.0170179226173-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0371080099616
all forces: n= 

s=  0 force(s,n)=  (-0.0371080099616-0j)
s=  1 force(s,n)=  (-0.036654899147-0j)
actual force: n=  24 MOL[i].f[n]=  -0.109887020732
all forces: n= 

s=  0 force(s,n)=  (-0.109887020732-0j)
s=  1 force(s,n)=  (-0.109486208787-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0604286956041
all forces: n= 

s=  0 force(s,n)=  (-0.0604286956041-0j)
s=  1 force(s,n)=  (-0.0604687726004-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00867794473375
all forces: n= 

s=  0 force(s,n)=  (-0.00867794473375-0j)
s=  1 force(s,n)=  (-0.00799704111593-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00437338801941
all forces: n= 

s=  0 force(s,n)=  (-0.00437338801941-0j)
s=  1 force(s,n)=  (-0.0044234964386-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0145896807372
all forces: n= 

s=  0 force(s,n)=  (-0.0145896807372-0j)
s=  1 force(s,n)=  (-0.0147280651187-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0339490643528
all forces: n= 

s=  0 force(s,n)=  (-0.0339490643528-0j)
s=  1 force(s,n)=  (-0.0338148191694-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0386403931631
all forces: n= 

s=  0 force(s,n)=  (-0.0386403931631-0j)
s=  1 force(s,n)=  (-0.0385341835122-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00332016495571
all forces: n= 

s=  0 force(s,n)=  (-0.00332016495571-0j)
s=  1 force(s,n)=  (-0.00292177777235-0j)
actual force: n=  32 MOL[i].f[n]=  0.0371704490851
all forces: n= 

s=  0 force(s,n)=  (0.0371704490851-0j)
s=  1 force(s,n)=  (0.0367643013045-0j)
actual force: n=  33 MOL[i].f[n]=  0.11185402836
all forces: n= 

s=  0 force(s,n)=  (0.11185402836-0j)
s=  1 force(s,n)=  (0.200780037683-0j)
actual force: n=  34 MOL[i].f[n]=  -0.184201353514
all forces: n= 

s=  0 force(s,n)=  (-0.184201353514-0j)
s=  1 force(s,n)=  (-0.221821785737-0j)
actual force: n=  35 MOL[i].f[n]=  -0.134311197715
all forces: n= 

s=  0 force(s,n)=  (-0.134311197715-0j)
s=  1 force(s,n)=  (-0.0390131510861-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0812948907957
all forces: n= 

s=  0 force(s,n)=  (-0.0812948907957-0j)
s=  1 force(s,n)=  (-0.0947300707079-0j)
actual force: n=  37 MOL[i].f[n]=  0.17913815352
all forces: n= 

s=  0 force(s,n)=  (0.17913815352-0j)
s=  1 force(s,n)=  (0.175562065527-0j)
actual force: n=  38 MOL[i].f[n]=  0.0444427828429
all forces: n= 

s=  0 force(s,n)=  (0.0444427828429-0j)
s=  1 force(s,n)=  (0.0406006434328-0j)
actual force: n=  39 MOL[i].f[n]=  0.0262910688258
all forces: n= 

s=  0 force(s,n)=  (0.0262910688258-0j)
s=  1 force(s,n)=  (-0.0811152438056-0j)
actual force: n=  40 MOL[i].f[n]=  0.0200574295355
all forces: n= 

s=  0 force(s,n)=  (0.0200574295355-0j)
s=  1 force(s,n)=  (0.0627214947872-0j)
actual force: n=  41 MOL[i].f[n]=  0.0157951349021
all forces: n= 

s=  0 force(s,n)=  (0.0157951349021-0j)
s=  1 force(s,n)=  (-0.0479864302394-0j)
actual force: n=  42 MOL[i].f[n]=  0.0105243922818
all forces: n= 

s=  0 force(s,n)=  (0.0105243922818-0j)
s=  1 force(s,n)=  (0.0210639831544-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0148693903454
all forces: n= 

s=  0 force(s,n)=  (-0.0148693903454-0j)
s=  1 force(s,n)=  (-0.0149189333261-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00666464936547
all forces: n= 

s=  0 force(s,n)=  (-0.00666464936547-0j)
s=  1 force(s,n)=  (-0.00609602432138-0j)
actual force: n=  45 MOL[i].f[n]=  -0.12791155046
all forces: n= 

s=  0 force(s,n)=  (-0.12791155046-0j)
s=  1 force(s,n)=  (-0.0534417562438-0j)
actual force: n=  46 MOL[i].f[n]=  0.109134724327
all forces: n= 

s=  0 force(s,n)=  (0.109134724327-0j)
s=  1 force(s,n)=  (0.0672416568853-0j)
actual force: n=  47 MOL[i].f[n]=  0.145667221576
all forces: n= 

s=  0 force(s,n)=  (0.145667221576-0j)
s=  1 force(s,n)=  (0.0856523207439-0j)
actual force: n=  48 MOL[i].f[n]=  0.257583101208
all forces: n= 

s=  0 force(s,n)=  (0.257583101208-0j)
s=  1 force(s,n)=  (0.197254343917-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0209412490012
all forces: n= 

s=  0 force(s,n)=  (-0.0209412490012-0j)
s=  1 force(s,n)=  (-0.00583687046805-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0855176448154
all forces: n= 

s=  0 force(s,n)=  (-0.0855176448154-0j)
s=  1 force(s,n)=  (-0.0807806192128-0j)
actual force: n=  51 MOL[i].f[n]=  -0.108611111838
all forces: n= 

s=  0 force(s,n)=  (-0.108611111838-0j)
s=  1 force(s,n)=  (-0.110078180564-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0611538101572
all forces: n= 

s=  0 force(s,n)=  (-0.0611538101572-0j)
s=  1 force(s,n)=  (-0.0391236123469-0j)
actual force: n=  53 MOL[i].f[n]=  -0.12578166013
all forces: n= 

s=  0 force(s,n)=  (-0.12578166013-0j)
s=  1 force(s,n)=  (-0.0650033234976-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0754516850209
all forces: n= 

s=  0 force(s,n)=  (-0.0754516850209-0j)
s=  1 force(s,n)=  (-0.065771766858-0j)
actual force: n=  55 MOL[i].f[n]=  0.000152166017274
all forces: n= 

s=  0 force(s,n)=  (0.000152166017274-0j)
s=  1 force(s,n)=  (-0.00818585824801-0j)
actual force: n=  56 MOL[i].f[n]=  0.0429803198554
all forces: n= 

s=  0 force(s,n)=  (0.0429803198554-0j)
s=  1 force(s,n)=  (-0.00850274961413-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0521654551036
all forces: n= 

s=  0 force(s,n)=  (-0.0521654551036-0j)
s=  1 force(s,n)=  (-0.0491443086761-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00893340509727
all forces: n= 

s=  0 force(s,n)=  (-0.00893340509727-0j)
s=  1 force(s,n)=  (-0.0104896367831-0j)
actual force: n=  59 MOL[i].f[n]=  0.0887983195127
all forces: n= 

s=  0 force(s,n)=  (0.0887983195127-0j)
s=  1 force(s,n)=  (0.087132759997-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0178089769325
all forces: n= 

s=  0 force(s,n)=  (-0.0178089769325-0j)
s=  1 force(s,n)=  (0.0224661099898-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0331676926858
all forces: n= 

s=  0 force(s,n)=  (-0.0331676926858-0j)
s=  1 force(s,n)=  (-0.0227313812094-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0487427388967
all forces: n= 

s=  0 force(s,n)=  (-0.0487427388967-0j)
s=  1 force(s,n)=  (-0.0605207248478-0j)
actual force: n=  63 MOL[i].f[n]=  -0.00362021036187
all forces: n= 

s=  0 force(s,n)=  (-0.00362021036187-0j)
s=  1 force(s,n)=  (-0.00420622378671-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00804613388108
all forces: n= 

s=  0 force(s,n)=  (-0.00804613388108-0j)
s=  1 force(s,n)=  (-0.00269375059286-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00572270225826
all forces: n= 

s=  0 force(s,n)=  (-0.00572270225826-0j)
s=  1 force(s,n)=  (-0.00838426154125-0j)
actual force: n=  66 MOL[i].f[n]=  0.10742810005
all forces: n= 

s=  0 force(s,n)=  (0.10742810005-0j)
s=  1 force(s,n)=  (0.0891338608333-0j)
actual force: n=  67 MOL[i].f[n]=  0.022926682819
all forces: n= 

s=  0 force(s,n)=  (0.022926682819-0j)
s=  1 force(s,n)=  (0.0190379490214-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0448832569186
all forces: n= 

s=  0 force(s,n)=  (-0.0448832569186-0j)
s=  1 force(s,n)=  (-0.0115014785254-0j)
actual force: n=  69 MOL[i].f[n]=  0.0287485328357
all forces: n= 

s=  0 force(s,n)=  (0.0287485328357-0j)
s=  1 force(s,n)=  (0.0287597531646-0j)
actual force: n=  70 MOL[i].f[n]=  0.0143505509392
all forces: n= 

s=  0 force(s,n)=  (0.0143505509392-0j)
s=  1 force(s,n)=  (0.0137541038629-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00254491929029
all forces: n= 

s=  0 force(s,n)=  (-0.00254491929029-0j)
s=  1 force(s,n)=  (-0.00314353196571-0j)
actual force: n=  72 MOL[i].f[n]=  0.00225215484977
all forces: n= 

s=  0 force(s,n)=  (0.00225215484977-0j)
s=  1 force(s,n)=  (0.00229183784494-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00337713475295
all forces: n= 

s=  0 force(s,n)=  (-0.00337713475295-0j)
s=  1 force(s,n)=  (-0.00352398843435-0j)
actual force: n=  74 MOL[i].f[n]=  0.0101717162
all forces: n= 

s=  0 force(s,n)=  (0.0101717162-0j)
s=  1 force(s,n)=  (0.0106370973373-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0306116643793
all forces: n= 

s=  0 force(s,n)=  (-0.0306116643793-0j)
s=  1 force(s,n)=  (-0.0311534805715-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00342530105701
all forces: n= 

s=  0 force(s,n)=  (-0.00342530105701-0j)
s=  1 force(s,n)=  (-0.00178756351916-0j)
actual force: n=  77 MOL[i].f[n]=  0.0240341950353
all forces: n= 

s=  0 force(s,n)=  (0.0240341950353-0j)
s=  1 force(s,n)=  (0.0238087511437-0j)
half  5.11101052243 -0.527872437561 -0.10486536866 -113.522834679
end  5.11101052243 -1.57652612416 -0.10486536866 0.174437574174
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.11101052243 -1.57652612416 -0.10486536866
n= 0 D(0,1,n)=  0.475196423961
n= 1 D(0,1,n)=  -2.87771257291
n= 2 D(0,1,n)=  0.266721963494
n= 3 D(0,1,n)=  1.15601327759
n= 4 D(0,1,n)=  0.382064123173
n= 5 D(0,1,n)=  -2.01147655526
n= 6 D(0,1,n)=  -3.49332843959
n= 7 D(0,1,n)=  -2.87819301796
n= 8 D(0,1,n)=  -2.23261921663
n= 9 D(0,1,n)=  -1.02136217683
n= 10 D(0,1,n)=  5.57442944387
n= 11 D(0,1,n)=  -0.503524380512
n= 12 D(0,1,n)=  0.184862629267
n= 13 D(0,1,n)=  -7.24643124444
n= 14 D(0,1,n)=  -0.707603860765
n= 15 D(0,1,n)=  -3.92782583889
n= 16 D(0,1,n)=  5.54614144106
n= 17 D(0,1,n)=  1.60055228698
n= 18 D(0,1,n)=  1.0453839257
n= 19 D(0,1,n)=  0.264779376039
n= 20 D(0,1,n)=  0.365712433027
n= 21 D(0,1,n)=  1.03376648155
n= 22 D(0,1,n)=  0.0883098064824
n= 23 D(0,1,n)=  1.31573333784
n= 24 D(0,1,n)=  2.28531080055
n= 25 D(0,1,n)=  0.942824674073
n= 26 D(0,1,n)=  0.456196444695
n= 27 D(0,1,n)=  2.09402829678
n= 28 D(0,1,n)=  1.81488012517
n= 29 D(0,1,n)=  0.69123997594
n= 30 D(0,1,n)=  0.284369937647
n= 31 D(0,1,n)=  -0.122373129887
n= 32 D(0,1,n)=  0.176576807633
n= 33 D(0,1,n)=  -2.01621565975
n= 34 D(0,1,n)=  3.55319309979
n= 35 D(0,1,n)=  -3.36495322777
n= 36 D(0,1,n)=  -0.115886917992
n= 37 D(0,1,n)=  -1.8587916766
n= 38 D(0,1,n)=  0.425727971531
n= 39 D(0,1,n)=  -0.321987497648
n= 40 D(0,1,n)=  -3.66821668009
n= 41 D(0,1,n)=  1.55986345202
n= 42 D(0,1,n)=  0.13641289081
n= 43 D(0,1,n)=  -0.140919669122
n= 44 D(0,1,n)=  0.168924575826
n= 45 D(0,1,n)=  2.07959996965
n= 46 D(0,1,n)=  1.04087398617
n= 47 D(0,1,n)=  1.81946349821
n= 48 D(0,1,n)=  -0.728083906967
n= 49 D(0,1,n)=  -0.576331327508
n= 50 D(0,1,n)=  0.588743622137
n= 51 D(0,1,n)=  -1.19239182716
n= 52 D(0,1,n)=  -0.690950706918
n= 53 D(0,1,n)=  -0.421237707267
n= 54 D(0,1,n)=  -2.67230476658
n= 55 D(0,1,n)=  -4.44020235533
n= 56 D(0,1,n)=  4.16437580367
n= 57 D(0,1,n)=  1.73757148965
n= 58 D(0,1,n)=  0.763702351291
n= 59 D(0,1,n)=  -0.853318708106
n= 60 D(0,1,n)=  2.51670557235
n= 61 D(0,1,n)=  -1.25511410676
n= 62 D(0,1,n)=  -3.97641474912
n= 63 D(0,1,n)=  -0.198882614009
n= 64 D(0,1,n)=  -0.0783161564186
n= 65 D(0,1,n)=  -0.0464678929311
n= 66 D(0,1,n)=  -6.83866106341
n= 67 D(0,1,n)=  2.65201093091
n= 68 D(0,1,n)=  -0.84904457967
n= 69 D(0,1,n)=  6.88855029405
n= 70 D(0,1,n)=  3.09615050127
n= 71 D(0,1,n)=  1.26018018169
n= 72 D(0,1,n)=  0.124100707968
n= 73 D(0,1,n)=  -0.003907804718
n= 74 D(0,1,n)=  -0.0236367209231
n= 75 D(0,1,n)=  0.485058011281
n= 76 D(0,1,n)=  0.118100589354
n= 77 D(0,1,n)=  0.13028524427
v=  [-0.00045332958843951097, -6.0272922939837967e-05, 0.00014806346744933931, -0.00011990218308412442, 0.00034174571392654057, -0.00038255133711090507, 2.1969557403259738e-05, -0.00049897110324569342, 0.00068449852451574482, -0.00049780852527735251, 0.00021299907665235526, 0.0003582802117904491, 0.00039486195916894873, 0.0001683752952052369, 0.00048033253106142875, 6.3580613720015696e-05, -0.00022444106710349125, -0.00066026752162507752, 0.005154188211084783, 0.00092989280119553448, 0.00031329019741729196, 0.001295301345716063, 0.0014421146501176658, 0.0015836731870742221, -0.0021395525564297637, -0.0020954016574176422, -0.00034911369390327681, 9.043818878992616e-05, -0.0015462224334371706, 3.0229916202373102e-05, -0.00021259068097726131, 0.0004994942365576764, 9.855603329267547e-05, -9.2847513166110964e-05, -0.00046262198039987568, -0.00063547024616855414, 0.0022388594552024974, -0.001526502603216463, 0.00036472355644336687, -0.0003862132808673037, 0.00068258807751734826, 0.00039841031313477855, 0.0021093515812969539, -0.0019918841193674332, -0.0019605672583199794, -6.963770043106952e-05, 0.00047525701707911566, -0.00059971236579199226, 0.0009321369391009491, 0.00046474136978261546, -0.00034271617196951872, 0.00026029314085187084, -0.00080554618528857775, -0.00056266392337573484, -0.00039213549883440726, 0.00043932084102807893, 9.0150364365331875e-05, 0.00028186255052617973, -0.0025648757654086738, 0.00069083644164166357, -0.00048051684038941177, 7.9919129936239402e-06, 0.00031550258249342172, 0.0015728824708164495, -0.00041676546493035234, 0.0011461424748981709, 0.00033926641419888912, -1.2869853233031556e-05, 0.00046317036015087527, -0.0039730793992822384, -0.0018275836438492706, 0.0015981064752158822, -0.00032352666705787034, 0.00057464024258187826, -5.1720439279990421e-05, 0.00057756009074125475, -0.00059090022645881936, -7.562356662184526e-05]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999773
Pold_max = 1.9997630
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9997630
den_err = 1.9991988
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999905
Pold_max = 1.9999773
den_err = 1.9999135
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999790
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999918
Pold_max = 1.9999905
den_err = 1.9999801
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999998
den_err = 1.9999981
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999937
Pold_max = 1.9999918
den_err = 1.9999981
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999839
Pold_max = 1.9999997
den_err = 0.39999935
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998956
Pold_max = 1.6005210
den_err = 0.31999552
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9077047
Pold_max = 1.5233594
den_err = 0.25597875
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6200571
Pold_max = 1.4555389
den_err = 0.18539396
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5867006
Pold_max = 1.3979335
den_err = 0.12548598
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5634052
Pold_max = 1.3425925
den_err = 0.10125636
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5473583
Pold_max = 1.3282523
den_err = 0.081380631
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5362946
Pold_max = 1.3752829
den_err = 0.065322493
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5286136
Pold_max = 1.4096979
den_err = 0.052486664
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5232333
Pold_max = 1.4350173
den_err = 0.042165812
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5194308
Pold_max = 1.4537365
den_err = 0.033872086
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5167211
Pold_max = 1.4676359
den_err = 0.027209475
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5147762
Pold_max = 1.4779949
den_err = 0.021858111
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5133713
Pold_max = 1.4857401
den_err = 0.017560286
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5123510
Pold_max = 1.4915473
den_err = 0.014108675
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5116067
Pold_max = 1.4959121
den_err = 0.011336623
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5110615
Pold_max = 1.4991999
den_err = 0.0091102369
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5106608
Pold_max = 1.5016813
den_err = 0.0073219838
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5103652
Pold_max = 1.5035573
den_err = 0.0058855170
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5101465
Pold_max = 1.5049780
den_err = 0.0047315130
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5099841
Pold_max = 1.5060555
den_err = 0.0038043194
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5098629
Pold_max = 1.5068737
den_err = 0.0030592612
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5097721
Pold_max = 1.5074957
den_err = 0.0025365080
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5097035
Pold_max = 1.5079692
den_err = 0.0021279583
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5096513
Pold_max = 1.5083298
den_err = 0.0017882473
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5096110
Pold_max = 1.5086045
den_err = 0.0015524865
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5095796
Pold_max = 1.5088139
den_err = 0.0013493741
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5095546
Pold_max = 1.5089733
den_err = 0.0011743973
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5095343
Pold_max = 1.5090945
den_err = 0.0010235997
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5095174
Pold_max = 1.5091866
den_err = 0.00089354350
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5095030
Pold_max = 1.5092561
den_err = 0.00078126109
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5094903
Pold_max = 1.5093084
den_err = 0.00068420296
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5094790
Pold_max = 1.5093473
den_err = 0.00060018622
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5094687
Pold_max = 1.5093759
den_err = 0.00052734632
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5094590
Pold_max = 1.5093965
den_err = 0.00046409301
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5094498
Pold_max = 1.5094109
den_err = 0.00040907116
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5094411
Pold_max = 1.5094205
den_err = 0.00036112634
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5094326
Pold_max = 1.5094264
den_err = 0.00031927496
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5094244
Pold_max = 1.5094293
den_err = 0.00028267852
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5094165
Pold_max = 1.5094300
den_err = 0.00025062160
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5094087
Pold_max = 1.5094289
den_err = 0.00022249316
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5094011
Pold_max = 1.5094264
den_err = 0.00019777058
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5093937
Pold_max = 1.5094229
den_err = 0.00017600623
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5093866
Pold_max = 1.5094185
den_err = 0.00015681608
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5093796
Pold_max = 1.5094136
den_err = 0.00013987007
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5093728
Pold_max = 1.5094082
den_err = 0.00012488403
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5093662
Pold_max = 1.5094024
den_err = 0.00011211111
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5093598
Pold_max = 1.5093965
den_err = 0.00010216756
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5093536
Pold_max = 1.5093904
den_err = 9.3170312e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5093477
Pold_max = 1.5093843
den_err = 8.5020425e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5093420
Pold_max = 1.5093782
den_err = 7.9246658e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5093365
Pold_max = 1.5093721
den_err = 7.4015726e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5093312
Pold_max = 1.5093661
den_err = 6.9104140e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5093261
Pold_max = 1.5093601
den_err = 6.4497182e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5093213
Pold_max = 1.5093544
den_err = 6.0179924e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5093167
Pold_max = 1.5093487
den_err = 5.6137436e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5093122
Pold_max = 1.5093432
den_err = 5.2354947e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5093080
Pold_max = 1.5093379
den_err = 4.8817981e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5093040
Pold_max = 1.5093328
den_err = 4.5512451e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5093002
Pold_max = 1.5093278
den_err = 4.2424738e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5092966
Pold_max = 1.5093231
den_err = 3.9541741e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5092932
Pold_max = 1.5093185
den_err = 3.6850912e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5092899
Pold_max = 1.5093141
den_err = 3.4340283e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5092868
Pold_max = 1.5093099
den_err = 3.1998468e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5092839
Pold_max = 1.5093059
den_err = 2.9814672e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5092812
Pold_max = 1.5093021
den_err = 2.7778683e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5092786
Pold_max = 1.5092985
den_err = 2.5880859e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5092761
Pold_max = 1.5092950
den_err = 2.4112113e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5092738
Pold_max = 1.5092917
den_err = 2.2463898e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5092717
Pold_max = 1.5092886
den_err = 2.0928184e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5092696
Pold_max = 1.5092857
den_err = 1.9497433e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5092677
Pold_max = 1.5092829
den_err = 1.8164584e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5092659
Pold_max = 1.5092802
den_err = 1.6923020e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5092642
Pold_max = 1.5092777
den_err = 1.5766553e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5092626
Pold_max = 1.5092753
den_err = 1.4689395e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5092611
Pold_max = 1.5092731
den_err = 1.3686140e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5092597
Pold_max = 1.5092710
den_err = 1.2751737e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5092583
Pold_max = 1.5092690
den_err = 1.1881472e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5092571
Pold_max = 1.5092671
den_err = 1.1070948e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5092560
Pold_max = 1.5092654
den_err = 1.0316063e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5092549
Pold_max = 1.5092637
den_err = 9.6129928e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7550000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.7290000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -504.33135
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3070000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -504.56622
Resetting to ground state, time = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.031000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 3.3700000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.176
actual force: n=  0 MOL[i].f[n]=  -0.010422929305
all forces: n= 

s=  0 force(s,n)=  (-0.010422929305-0j)
s=  1 force(s,n)=  (-0.0127088878349-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0195151456255
all forces: n= 

s=  0 force(s,n)=  (-0.0195151456255-0j)
s=  1 force(s,n)=  (-0.0163591351168-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0918385064398
all forces: n= 

s=  0 force(s,n)=  (-0.0918385064398-0j)
s=  1 force(s,n)=  (-0.0758895277739-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0942421039371
all forces: n= 

s=  0 force(s,n)=  (-0.0942421039371-0j)
s=  1 force(s,n)=  (-0.0776929171086-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0121559873388
all forces: n= 

s=  0 force(s,n)=  (-0.0121559873388-0j)
s=  1 force(s,n)=  (-0.0130075547271-0j)
actual force: n=  5 MOL[i].f[n]=  0.0384423086277
all forces: n= 

s=  0 force(s,n)=  (0.0384423086277-0j)
s=  1 force(s,n)=  (0.0385965572555-0j)
actual force: n=  6 MOL[i].f[n]=  0.0840920026989
all forces: n= 

s=  0 force(s,n)=  (0.0840920026989-0j)
s=  1 force(s,n)=  (0.0471012151398-0j)
actual force: n=  7 MOL[i].f[n]=  -0.072000842071
all forces: n= 

s=  0 force(s,n)=  (-0.072000842071-0j)
s=  1 force(s,n)=  (-0.0501683917979-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0219529361976
all forces: n= 

s=  0 force(s,n)=  (-0.0219529361976-0j)
s=  1 force(s,n)=  (-0.00689012149899-0j)
actual force: n=  9 MOL[i].f[n]=  0.159507084111
all forces: n= 

s=  0 force(s,n)=  (0.159507084111-0j)
s=  1 force(s,n)=  (0.161636916298-0j)
actual force: n=  10 MOL[i].f[n]=  0.115809359222
all forces: n= 

s=  0 force(s,n)=  (0.115809359222-0j)
s=  1 force(s,n)=  (0.0976864446958-0j)
actual force: n=  11 MOL[i].f[n]=  0.00852975970012
all forces: n= 

s=  0 force(s,n)=  (0.00852975970012-0j)
s=  1 force(s,n)=  (-0.0163979523589-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0657557939696
all forces: n= 

s=  0 force(s,n)=  (-0.0657557939696-0j)
s=  1 force(s,n)=  (-0.0797198793793-0j)
actual force: n=  13 MOL[i].f[n]=  0.0325235223713
all forces: n= 

s=  0 force(s,n)=  (0.0325235223713-0j)
s=  1 force(s,n)=  (0.0263371724677-0j)
actual force: n=  14 MOL[i].f[n]=  0.145307322879
all forces: n= 

s=  0 force(s,n)=  (0.145307322879-0j)
s=  1 force(s,n)=  (0.151135998523-0j)
actual force: n=  15 MOL[i].f[n]=  0.0407287347003
all forces: n= 

s=  0 force(s,n)=  (0.0407287347003-0j)
s=  1 force(s,n)=  (0.0500430932632-0j)
actual force: n=  16 MOL[i].f[n]=  0.016999915017
all forces: n= 

s=  0 force(s,n)=  (0.016999915017-0j)
s=  1 force(s,n)=  (0.0181272679831-0j)
actual force: n=  17 MOL[i].f[n]=  0.0406463565641
all forces: n= 

s=  0 force(s,n)=  (0.0406463565641-0j)
s=  1 force(s,n)=  (0.0289356817753-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0218355951772
all forces: n= 

s=  0 force(s,n)=  (-0.0218355951772-0j)
s=  1 force(s,n)=  (-0.0220917435495-0j)
actual force: n=  19 MOL[i].f[n]=  -0.00155091880937
all forces: n= 

s=  0 force(s,n)=  (-0.00155091880937-0j)
s=  1 force(s,n)=  (-0.00106549553756-0j)
actual force: n=  20 MOL[i].f[n]=  0.00422110582242
all forces: n= 

s=  0 force(s,n)=  (0.00422110582242-0j)
s=  1 force(s,n)=  (0.00445691408305-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0316336800611
all forces: n= 

s=  0 force(s,n)=  (-0.0316336800611-0j)
s=  1 force(s,n)=  (-0.0325290226336-0j)
actual force: n=  22 MOL[i].f[n]=  -0.029325380228
all forces: n= 

s=  0 force(s,n)=  (-0.029325380228-0j)
s=  1 force(s,n)=  (-0.0298327840759-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0629207125486
all forces: n= 

s=  0 force(s,n)=  (-0.0629207125486-0j)
s=  1 force(s,n)=  (-0.0623492864595-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0656268076406
all forces: n= 

s=  0 force(s,n)=  (-0.0656268076406-0j)
s=  1 force(s,n)=  (-0.0651970749708-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0337588781828
all forces: n= 

s=  0 force(s,n)=  (-0.0337588781828-0j)
s=  1 force(s,n)=  (-0.0340132008563-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00684543644722
all forces: n= 

s=  0 force(s,n)=  (-0.00684543644722-0j)
s=  1 force(s,n)=  (-0.00609825604261-0j)
actual force: n=  27 MOL[i].f[n]=  0.00146733655577
all forces: n= 

s=  0 force(s,n)=  (0.00146733655577-0j)
s=  1 force(s,n)=  (0.00140386482573-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0010840736049
all forces: n= 

s=  0 force(s,n)=  (-0.0010840736049-0j)
s=  1 force(s,n)=  (-0.00133182418891-0j)
actual force: n=  29 MOL[i].f[n]=  -0.017017927511
all forces: n= 

s=  0 force(s,n)=  (-0.017017927511-0j)
s=  1 force(s,n)=  (-0.0168556495563-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0330289632383
all forces: n= 

s=  0 force(s,n)=  (-0.0330289632383-0j)
s=  1 force(s,n)=  (-0.0329569688314-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00449211923301
all forces: n= 

s=  0 force(s,n)=  (-0.00449211923301-0j)
s=  1 force(s,n)=  (-0.00389918416881-0j)
actual force: n=  32 MOL[i].f[n]=  0.0309718065593
all forces: n= 

s=  0 force(s,n)=  (0.0309718065593-0j)
s=  1 force(s,n)=  (0.030450554903-0j)
actual force: n=  33 MOL[i].f[n]=  0.121214281763
all forces: n= 

s=  0 force(s,n)=  (0.121214281763-0j)
s=  1 force(s,n)=  (0.210975195242-0j)
actual force: n=  34 MOL[i].f[n]=  -0.23033180687
all forces: n= 

s=  0 force(s,n)=  (-0.23033180687-0j)
s=  1 force(s,n)=  (-0.266055171618-0j)
actual force: n=  35 MOL[i].f[n]=  -0.126567465822
all forces: n= 

s=  0 force(s,n)=  (-0.126567465822-0j)
s=  1 force(s,n)=  (-0.0336822611162-0j)
actual force: n=  36 MOL[i].f[n]=  -0.101665768119
all forces: n= 

s=  0 force(s,n)=  (-0.101665768119-0j)
s=  1 force(s,n)=  (-0.115230839859-0j)
actual force: n=  37 MOL[i].f[n]=  0.226939919705
all forces: n= 

s=  0 force(s,n)=  (0.226939919705-0j)
s=  1 force(s,n)=  (0.223448492751-0j)
actual force: n=  38 MOL[i].f[n]=  0.0557015536288
all forces: n= 

s=  0 force(s,n)=  (0.0557015536288-0j)
s=  1 force(s,n)=  (0.0519286593046-0j)
actual force: n=  39 MOL[i].f[n]=  0.0826890387868
all forces: n= 

s=  0 force(s,n)=  (0.0826890387868-0j)
s=  1 force(s,n)=  (-0.0265224304-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0289151179592
all forces: n= 

s=  0 force(s,n)=  (-0.0289151179592-0j)
s=  1 force(s,n)=  (0.0106601060156-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0213377939622
all forces: n= 

s=  0 force(s,n)=  (-0.0213377939622-0j)
s=  1 force(s,n)=  (-0.0810243651727-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0314094832617
all forces: n= 

s=  0 force(s,n)=  (-0.0314094832617-0j)
s=  1 force(s,n)=  (-0.0202513438732-0j)
actual force: n=  43 MOL[i].f[n]=  0.0358767302667
all forces: n= 

s=  0 force(s,n)=  (0.0358767302667-0j)
s=  1 force(s,n)=  (0.0355589008484-0j)
actual force: n=  44 MOL[i].f[n]=  0.00819988156467
all forces: n= 

s=  0 force(s,n)=  (0.00819988156467-0j)
s=  1 force(s,n)=  (0.00837631227578-0j)
actual force: n=  45 MOL[i].f[n]=  -0.125288959646
all forces: n= 

s=  0 force(s,n)=  (-0.125288959646-0j)
s=  1 force(s,n)=  (-0.0546521868667-0j)
actual force: n=  46 MOL[i].f[n]=  0.103805040671
all forces: n= 

s=  0 force(s,n)=  (0.103805040671-0j)
s=  1 force(s,n)=  (0.0652262571372-0j)
actual force: n=  47 MOL[i].f[n]=  0.165220630019
all forces: n= 

s=  0 force(s,n)=  (0.165220630019-0j)
s=  1 force(s,n)=  (0.101796707845-0j)
actual force: n=  48 MOL[i].f[n]=  0.215884900923
all forces: n= 

s=  0 force(s,n)=  (0.215884900923-0j)
s=  1 force(s,n)=  (0.160811768288-0j)
actual force: n=  49 MOL[i].f[n]=  -0.026820439021
all forces: n= 

s=  0 force(s,n)=  (-0.026820439021-0j)
s=  1 force(s,n)=  (-0.0119659905416-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0560090459212
all forces: n= 

s=  0 force(s,n)=  (-0.0560090459212-0j)
s=  1 force(s,n)=  (-0.0505751141744-0j)
actual force: n=  51 MOL[i].f[n]=  -0.104350374785
all forces: n= 

s=  0 force(s,n)=  (-0.104350374785-0j)
s=  1 force(s,n)=  (-0.103330009596-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0453626666284
all forces: n= 

s=  0 force(s,n)=  (-0.0453626666284-0j)
s=  1 force(s,n)=  (-0.0261332036347-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0998652824331
all forces: n= 

s=  0 force(s,n)=  (-0.0998652824331-0j)
s=  1 force(s,n)=  (-0.0399832761574-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0907532969617
all forces: n= 

s=  0 force(s,n)=  (-0.0907532969617-0j)
s=  1 force(s,n)=  (-0.0821206991585-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0102383057784
all forces: n= 

s=  0 force(s,n)=  (-0.0102383057784-0j)
s=  1 force(s,n)=  (-0.0188523985183-0j)
actual force: n=  56 MOL[i].f[n]=  0.0270877710321
all forces: n= 

s=  0 force(s,n)=  (0.0270877710321-0j)
s=  1 force(s,n)=  (-0.0236473664851-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0516517724008
all forces: n= 

s=  0 force(s,n)=  (-0.0516517724008-0j)
s=  1 force(s,n)=  (-0.0486443482396-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0053348361968
all forces: n= 

s=  0 force(s,n)=  (-0.0053348361968-0j)
s=  1 force(s,n)=  (-0.00693315782313-0j)
actual force: n=  59 MOL[i].f[n]=  0.0791663005233
all forces: n= 

s=  0 force(s,n)=  (0.0791663005233-0j)
s=  1 force(s,n)=  (0.0775827107973-0j)
actual force: n=  60 MOL[i].f[n]=  0.0134380921108
all forces: n= 

s=  0 force(s,n)=  (0.0134380921108-0j)
s=  1 force(s,n)=  (0.0475543709478-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0338316700545
all forces: n= 

s=  0 force(s,n)=  (-0.0338316700545-0j)
s=  1 force(s,n)=  (-0.0243231632166-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0634549870832
all forces: n= 

s=  0 force(s,n)=  (-0.0634549870832-0j)
s=  1 force(s,n)=  (-0.0747209979736-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0265404491798
all forces: n= 

s=  0 force(s,n)=  (-0.0265404491798-0j)
s=  1 force(s,n)=  (-0.0270594783192-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0151331904929
all forces: n= 

s=  0 force(s,n)=  (-0.0151331904929-0j)
s=  1 force(s,n)=  (-0.00957071557885-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0126169873665
all forces: n= 

s=  0 force(s,n)=  (-0.0126169873665-0j)
s=  1 force(s,n)=  (-0.0153751779597-0j)
actual force: n=  66 MOL[i].f[n]=  0.0959062996979
all forces: n= 

s=  0 force(s,n)=  (0.0959062996979-0j)
s=  1 force(s,n)=  (0.0823859117863-0j)
actual force: n=  67 MOL[i].f[n]=  0.0165359185672
all forces: n= 

s=  0 force(s,n)=  (0.0165359185672-0j)
s=  1 force(s,n)=  (0.0142515032347-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0651192939131
all forces: n= 

s=  0 force(s,n)=  (-0.0651192939131-0j)
s=  1 force(s,n)=  (-0.0314473196753-0j)
actual force: n=  69 MOL[i].f[n]=  0.0741631201956
all forces: n= 

s=  0 force(s,n)=  (0.0741631201956-0j)
s=  1 force(s,n)=  (0.0742039567696-0j)
actual force: n=  70 MOL[i].f[n]=  0.0270970092726
all forces: n= 

s=  0 force(s,n)=  (0.0270970092726-0j)
s=  1 force(s,n)=  (0.0263932518885-0j)
actual force: n=  71 MOL[i].f[n]=  -0.000609564977535
all forces: n= 

s=  0 force(s,n)=  (-0.000609564977535-0j)
s=  1 force(s,n)=  (-0.00108461972736-0j)
actual force: n=  72 MOL[i].f[n]=  0.00297415758601
all forces: n= 

s=  0 force(s,n)=  (0.00297415758601-0j)
s=  1 force(s,n)=  (0.00296192514128-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00423805810709
all forces: n= 

s=  0 force(s,n)=  (-0.00423805810709-0j)
s=  1 force(s,n)=  (-0.00430227433645-0j)
actual force: n=  74 MOL[i].f[n]=  0.0100117682358
all forces: n= 

s=  0 force(s,n)=  (0.0100117682358-0j)
s=  1 force(s,n)=  (0.0103401307015-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0378590714458
all forces: n= 

s=  0 force(s,n)=  (-0.0378590714458-0j)
s=  1 force(s,n)=  (-0.038370387083-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00149797889127
all forces: n= 

s=  0 force(s,n)=  (-0.00149797889127-0j)
s=  1 force(s,n)=  (0.000124248715263-0j)
actual force: n=  77 MOL[i].f[n]=  0.0326493754671
all forces: n= 

s=  0 force(s,n)=  (0.0326493754671-0j)
s=  1 force(s,n)=  (0.0324210646679-0j)
half  5.10861247876 -2.62517981076 -0.0942421039371 -113.521944964
end  5.10861247876 -3.56760085013 -0.0942421039371 0.174385758923
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.10861247876 -3.56760085013 -0.0942421039371
n= 0 D(0,1,n)=  0.0182663466397
n= 1 D(0,1,n)=  3.81027593515
n= 2 D(0,1,n)=  0.502514950135
n= 3 D(0,1,n)=  0.711530779553
n= 4 D(0,1,n)=  -1.22263190807
n= 5 D(0,1,n)=  -1.88392434017
n= 6 D(0,1,n)=  -2.70037850375
n= 7 D(0,1,n)=  -2.880100131
n= 8 D(0,1,n)=  2.09617537248
n= 9 D(0,1,n)=  7.80723467667
n= 10 D(0,1,n)=  3.70147708023
n= 11 D(0,1,n)=  -8.42990710824
n= 12 D(0,1,n)=  -9.22399998392
n= 13 D(0,1,n)=  -8.1265342969
n= 14 D(0,1,n)=  6.42731798663
n= 15 D(0,1,n)=  4.83565207779
n= 16 D(0,1,n)=  0.281501407909
n= 17 D(0,1,n)=  -0.727262493971
n= 18 D(0,1,n)=  0.0423423339128
n= 19 D(0,1,n)=  0.143068933198
n= 20 D(0,1,n)=  0.0844392990585
n= 21 D(0,1,n)=  0.645914177047
n= 22 D(0,1,n)=  0.55367245021
n= 23 D(0,1,n)=  0.632724140637
n= 24 D(0,1,n)=  -1.89140241036
n= 25 D(0,1,n)=  -0.182755307832
n= 26 D(0,1,n)=  -0.224842194128
n= 27 D(0,1,n)=  1.19971390536
n= 28 D(0,1,n)=  2.34625739035
n= 29 D(0,1,n)=  2.06463551007
n= 30 D(0,1,n)=  -0.0482521855672
n= 31 D(0,1,n)=  0.763936965964
n= 32 D(0,1,n)=  -1.06808282878
n= 33 D(0,1,n)=  -2.39250691355
n= 34 D(0,1,n)=  3.80804097806
n= 35 D(0,1,n)=  1.16812539391
n= 36 D(0,1,n)=  0.455759461322
n= 37 D(0,1,n)=  -1.55650297757
n= 38 D(0,1,n)=  -1.57430308368
n= 39 D(0,1,n)=  4.50830740741
n= 40 D(0,1,n)=  -1.837238678
n= 41 D(0,1,n)=  1.81288456165
n= 42 D(0,1,n)=  0.263996803924
n= 43 D(0,1,n)=  -0.366888633279
n= 44 D(0,1,n)=  0.0862904384167
n= 45 D(0,1,n)=  -0.763290379253
n= 46 D(0,1,n)=  0.505713175903
n= 47 D(0,1,n)=  -3.06841672715
n= 48 D(0,1,n)=  0.955216628721
n= 49 D(0,1,n)=  1.1742662961
n= 50 D(0,1,n)=  -2.74805525603
n= 51 D(0,1,n)=  -0.883099792829
n= 52 D(0,1,n)=  0.80631866666
n= 53 D(0,1,n)=  1.62286656295
n= 54 D(0,1,n)=  -15.6267753891
n= 55 D(0,1,n)=  -7.8614742176
n= 56 D(0,1,n)=  -3.99746411338
n= 57 D(0,1,n)=  -0.562598484831
n= 58 D(0,1,n)=  0.117938814498
n= 59 D(0,1,n)=  0.81930421129
n= 60 D(0,1,n)=  0.956110138206
n= 61 D(0,1,n)=  -0.623797948407
n= 62 D(0,1,n)=  1.30985712732
n= 63 D(0,1,n)=  0.410236704685
n= 64 D(0,1,n)=  0.0145213773315
n= 65 D(0,1,n)=  -0.17580798568
n= 66 D(0,1,n)=  3.28165413157
n= 67 D(0,1,n)=  3.0263347727
n= 68 D(0,1,n)=  4.49296526895
n= 69 D(0,1,n)=  8.37624263765
n= 70 D(0,1,n)=  3.30306492223
n= 71 D(0,1,n)=  0.386499118411
n= 72 D(0,1,n)=  -0.0249391573092
n= 73 D(0,1,n)=  0.0231810484279
n= 74 D(0,1,n)=  -0.0847528597509
n= 75 D(0,1,n)=  -0.350935010033
n= 76 D(0,1,n)=  0.278353883729
n= 77 D(0,1,n)=  0.476219049072
v=  [-0.00046285070369930152, -7.8099576596898671e-05, 6.4171024210373282e-05, -0.00020599025944510041, 0.00033064148850553518, -0.00034743513891097392, 9.8785740905716089e-05, -0.00056474227909294116, 0.000664445003119542, -0.00035210233384730226, 0.00031878836343130195, 0.00036607195851221875, 0.00033479549655885727, 0.00019808481314319265, 0.00061306755484789009, 0.00010078541153848472, -0.00020891202094502602, -0.00062313797441103087, 0.0049165063657097535, 0.00091301095109498512, 0.00035923720336129399, 0.00095096672181801869, 0.0011229060170406644, 0.00089877722021240768, -0.0028539045408629824, -0.0024628691983376405, -0.00042362670598158924, 0.000106410240732222, -0.0015580226437289174, -0.00015501130953283966, -0.0005721130511989978, 0.00045059723236414714, 0.00043568612193401813, 2.1009481981755609e-06, -0.00064304338246142379, -0.00073461191465659474, 0.0011322210887167795, 0.00094375288865604823, 0.00097103851829049865, -0.00032144206009773681, 0.00065993855206158297, 0.00038169618773506501, 0.0017674573538509404, -0.0016013636235153676, -0.0018713110248015513, -0.00018408639241227002, 0.00057008062451795617, -0.00044878697661594372, 0.0011293430185437938, 0.00044024149227542758, -0.00039387919593369513, 0.00016497138276790413, -0.00084698397737404416, -0.00065388864885135387, -0.0004750366272309708, 0.00042996837527408332, 0.00011489444374854513, -0.00028037028450791159, -0.0026229457974705959, 0.0015525666691541596, -0.00046824144063229795, -2.2912568903534152e-05, 0.00025753785605702909, 0.001283987989719564, -0.00058149120808398305, 0.0010088057631664998, 0.00042687469655852304, 2.235342436897698e-06, 0.00040368532625666826, -0.0031658091085556748, -0.0015326309706657903, 0.0015914713215797629, -0.00029115277215172459, 0.00052850870993866397, 5.7258296149473623e-05, 0.00016546168479328983, -0.00060720582217637503, 0.0002797669665142769]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999774
Pold_max = 1.9997878
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9997878
den_err = 1.9992338
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999828
Pold_max = 1.9999774
den_err = 1.9999191
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999991
Pold_max = 1.9999997
den_err = 1.9999293
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999914
Pold_max = 1.9999828
den_err = 1.9999257
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999991
den_err = 1.9999240
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999918
Pold_max = 1.9999914
den_err = 1.9999363
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999761
Pold_max = 1.9999997
den_err = 0.39999974
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9996998
Pold_max = 1.6156032
den_err = 0.31998052
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.7000834
Pold_max = 1.6519121
den_err = 0.25591978
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6366538
Pold_max = 1.5432290
den_err = 0.15134383
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5982613
Pold_max = 1.4594940
den_err = 0.12446316
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5721486
Pold_max = 1.3942950
den_err = 0.10091834
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5543126
Pold_max = 1.3421038
den_err = 0.081443886
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5420545
Pold_max = 1.3794816
den_err = 0.065591439
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5335536
Pold_max = 1.4144478
den_err = 0.052769948
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5275998
Pold_max = 1.4399691
den_err = 0.042431738
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5233899
Pold_max = 1.4586860
den_err = 0.034109521
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5203868
Pold_max = 1.4724688
den_err = 0.027416452
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5182275
Pold_max = 1.4826530
den_err = 0.022036587
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5166637
Pold_max = 1.4901998
den_err = 0.017713669
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5155236
Pold_max = 1.4958053
den_err = 0.014240656
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5146873
Pold_max = 1.4999770
den_err = 0.011643667
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5140700
Pold_max = 1.5030863
den_err = 0.010127398
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5136113
Pold_max = 1.5054065
den_err = 0.0088171276
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5132681
Pold_max = 1.5071392
den_err = 0.0076869239
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5130091
Pold_max = 1.5084336
den_err = 0.0067128129
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5128118
Pold_max = 1.5094005
den_err = 0.0058732370
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5126598
Pold_max = 1.5101222
den_err = 0.0051491689
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5125411
Pold_max = 1.5106601
den_err = 0.0045240297
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5124470
Pold_max = 1.5110601
den_err = 0.0039835039
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5123711
Pold_max = 1.5113563
den_err = 0.0035153100
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5123086
Pold_max = 1.5115744
den_err = 0.0031089593
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5122561
Pold_max = 1.5117338
den_err = 0.0027555210
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5122111
Pold_max = 1.5118487
den_err = 0.0024474064
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5121718
Pold_max = 1.5119302
den_err = 0.0021781735
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5121368
Pold_max = 1.5119864
den_err = 0.0019423562
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5121050
Pold_max = 1.5120235
den_err = 0.0017353147
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5120759
Pold_max = 1.5120461
den_err = 0.0015531082
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5120488
Pold_max = 1.5120579
den_err = 0.0013923855
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5120234
Pold_max = 1.5120615
den_err = 0.0012502927
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5119994
Pold_max = 1.5120590
den_err = 0.0011243950
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5119766
Pold_max = 1.5120518
den_err = 0.0010126113
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5119550
Pold_max = 1.5120413
den_err = 0.00091315852
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5119343
Pold_max = 1.5120284
den_err = 0.00082450576
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5119145
Pold_max = 1.5120137
den_err = 0.00074533519
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5118956
Pold_max = 1.5119978
den_err = 0.00067450966
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5118775
Pold_max = 1.5119812
den_err = 0.00061104537
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5118601
Pold_max = 1.5119640
den_err = 0.00055408899
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5118436
Pold_max = 1.5119467
den_err = 0.00050289847
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5118278
Pold_max = 1.5119294
den_err = 0.00045682685
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5118127
Pold_max = 1.5119122
den_err = 0.00041530869
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5117983
Pold_max = 1.5118954
den_err = 0.00037784851
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5117846
Pold_max = 1.5118788
den_err = 0.00034401117
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5117716
Pold_max = 1.5118627
den_err = 0.00031341356
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5117592
Pold_max = 1.5118471
den_err = 0.00028571769
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5117474
Pold_max = 1.5118320
den_err = 0.00026062467
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5117362
Pold_max = 1.5118174
den_err = 0.00023786969
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5117257
Pold_max = 1.5118034
den_err = 0.00021721766
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5117157
Pold_max = 1.5117900
den_err = 0.00019845945
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5117062
Pold_max = 1.5117771
den_err = 0.00018140876
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5116972
Pold_max = 1.5117648
den_err = 0.00016589928
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5116888
Pold_max = 1.5117531
den_err = 0.00015178236
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5116809
Pold_max = 1.5117419
den_err = 0.00013916457
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5116734
Pold_max = 1.5117313
den_err = 0.00012832102
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5116663
Pold_max = 1.5117212
den_err = 0.00011834745
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5116597
Pold_max = 1.5117116
den_err = 0.00011106464
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5116534
Pold_max = 1.5117026
den_err = 0.00010432876
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5116475
Pold_max = 1.5116940
den_err = 9.8004835e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5116420
Pold_max = 1.5116859
den_err = 9.2066587e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5116369
Pold_max = 1.5116782
den_err = 8.6489663e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5116320
Pold_max = 1.5116710
den_err = 8.1251449e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5116275
Pold_max = 1.5116641
den_err = 7.6330900e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5116232
Pold_max = 1.5116577
den_err = 7.1708404e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5116192
Pold_max = 1.5116517
den_err = 6.7365651e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5116155
Pold_max = 1.5116460
den_err = 6.3285534e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5116120
Pold_max = 1.5116406
den_err = 5.9452046e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5116087
Pold_max = 1.5116356
den_err = 5.5850200e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5116057
Pold_max = 1.5116309
den_err = 5.2465954e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5116028
Pold_max = 1.5116265
den_err = 4.9286140e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5116002
Pold_max = 1.5116223
den_err = 4.6298406e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5115977
Pold_max = 1.5116184
den_err = 4.3491160e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5115954
Pold_max = 1.5116148
den_err = 4.0853519e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5115932
Pold_max = 1.5116113
den_err = 3.8375262e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5115912
Pold_max = 1.5116082
den_err = 3.6046789e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5115893
Pold_max = 1.5116052
den_err = 3.3859078e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5115876
Pold_max = 1.5116024
den_err = 3.1803656e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5115859
Pold_max = 1.5115998
den_err = 2.9872555e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5115844
Pold_max = 1.5115973
den_err = 2.8058291e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5115830
Pold_max = 1.5115951
den_err = 2.6353826e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5115817
Pold_max = 1.5115929
den_err = 2.4752547e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5115805
Pold_max = 1.5115909
den_err = 2.3248235e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5115793
Pold_max = 1.5115891
den_err = 2.1835048e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.5115783
Pold_max = 1.5115874
den_err = 2.0507489e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.5115773
Pold_max = 1.5115858
den_err = 1.9260396e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.5115764
Pold_max = 1.5115843
den_err = 1.8088913e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.5115755
Pold_max = 1.5115829
den_err = 1.6988476e-05
Using constant lamb_min = 0.20000000
===============Iteration# 97 =====================
Pmax = 1.5115747
Pold_max = 1.5115816
den_err = 1.5954796e-05
Using constant lamb_min = 0.20000000
===============Iteration# 98 =====================
Pmax = 1.5115740
Pold_max = 1.5115804
den_err = 1.4983841e-05
Using constant lamb_min = 0.20000000
===============Iteration# 99 =====================
Pmax = 1.5115733
Pold_max = 1.5115792
den_err = 1.4071819e-05
Using constant lamb_min = 0.20000000
===============Iteration# 100 =====================
Pmax = 1.5115727
Pold_max = 1.5115782
den_err = 1.3215169e-05
Using constant lamb_min = 0.20000000
===============Iteration# 101 =====================
Pmax = 1.5115721
Pold_max = 1.5115772
den_err = 1.2410542e-05
Using constant lamb_min = 0.20000000
===============Iteration# 102 =====================
Pmax = 1.5115715
Pold_max = 1.5115763
den_err = 1.1654791e-05
Using constant lamb_min = 0.20000000
===============Iteration# 103 =====================
Pmax = 1.5115710
Pold_max = 1.5115754
den_err = 1.0944957e-05
Using constant lamb_min = 0.20000000
===============Iteration# 104 =====================
Pmax = 1.5115705
Pold_max = 1.5115747
den_err = 1.0278262e-05
Using constant lamb_min = 0.20000000
===============Iteration# 105 =====================
Pmax = 1.5115701
Pold_max = 1.5115739
den_err = 9.6520931e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9430000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7280000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -503.89456
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3070000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -504.13514
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3390000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.317
actual force: n=  0 MOL[i].f[n]=  0.0523673687986
all forces: n= 

s=  0 force(s,n)=  (0.0523673687986-0j)
s=  1 force(s,n)=  (0.050391078569-0j)
actual force: n=  1 MOL[i].f[n]=  -0.00649035057555
all forces: n= 

s=  0 force(s,n)=  (-0.00649035057555-0j)
s=  1 force(s,n)=  (-0.00230191108822-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0978523013896
all forces: n= 

s=  0 force(s,n)=  (-0.0978523013896-0j)
s=  1 force(s,n)=  (-0.0783457758639-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0843163374568
all forces: n= 

s=  0 force(s,n)=  (-0.0843163374568-0j)
s=  1 force(s,n)=  (-0.0661379750819-0j)
actual force: n=  4 MOL[i].f[n]=  -0.00477751348216
all forces: n= 

s=  0 force(s,n)=  (-0.00477751348216-0j)
s=  1 force(s,n)=  (-0.00568961744387-0j)
actual force: n=  5 MOL[i].f[n]=  0.0597793319633
all forces: n= 

s=  0 force(s,n)=  (0.0597793319633-0j)
s=  1 force(s,n)=  (0.0592987845192-0j)
actual force: n=  6 MOL[i].f[n]=  0.0877708762465
all forces: n= 

s=  0 force(s,n)=  (0.0877708762465-0j)
s=  1 force(s,n)=  (0.0488844285694-0j)
actual force: n=  7 MOL[i].f[n]=  -0.06905638705
all forces: n= 

s=  0 force(s,n)=  (-0.06905638705-0j)
s=  1 force(s,n)=  (-0.0423620844875-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0392698953217
all forces: n= 

s=  0 force(s,n)=  (-0.0392698953217-0j)
s=  1 force(s,n)=  (-0.0183633365464-0j)
actual force: n=  9 MOL[i].f[n]=  0.115143452846
all forces: n= 

s=  0 force(s,n)=  (0.115143452846-0j)
s=  1 force(s,n)=  (0.11628331165-0j)
actual force: n=  10 MOL[i].f[n]=  0.080937017079
all forces: n= 

s=  0 force(s,n)=  (0.080937017079-0j)
s=  1 force(s,n)=  (0.058966060284-0j)
actual force: n=  11 MOL[i].f[n]=  0.00441056866699
all forces: n= 

s=  0 force(s,n)=  (0.00441056866699-0j)
s=  1 force(s,n)=  (-0.0265782153436-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0849789427981
all forces: n= 

s=  0 force(s,n)=  (-0.0849789427981-0j)
s=  1 force(s,n)=  (-0.100900241535-0j)
actual force: n=  13 MOL[i].f[n]=  0.0126380477611
all forces: n= 

s=  0 force(s,n)=  (0.0126380477611-0j)
s=  1 force(s,n)=  (0.00574192156991-0j)
actual force: n=  14 MOL[i].f[n]=  0.125095208588
all forces: n= 

s=  0 force(s,n)=  (0.125095208588-0j)
s=  1 force(s,n)=  (0.132053555894-0j)
actual force: n=  15 MOL[i].f[n]=  0.0414695848762
all forces: n= 

s=  0 force(s,n)=  (0.0414695848762-0j)
s=  1 force(s,n)=  (0.0518425007119-0j)
actual force: n=  16 MOL[i].f[n]=  0.0258352204454
all forces: n= 

s=  0 force(s,n)=  (0.0258352204454-0j)
s=  1 force(s,n)=  (0.0264083419193-0j)
actual force: n=  17 MOL[i].f[n]=  0.0614212222447
all forces: n= 

s=  0 force(s,n)=  (0.0614212222447-0j)
s=  1 force(s,n)=  (0.0466637367111-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0859610691708
all forces: n= 

s=  0 force(s,n)=  (-0.0859610691708-0j)
s=  1 force(s,n)=  (-0.0861187085564-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0178766883643
all forces: n= 

s=  0 force(s,n)=  (-0.0178766883643-0j)
s=  1 force(s,n)=  (-0.0173673583568-0j)
actual force: n=  20 MOL[i].f[n]=  -0.000429435008092
all forces: n= 

s=  0 force(s,n)=  (-0.000429435008092-0j)
s=  1 force(s,n)=  (-0.000136216547176-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0384822346734
all forces: n= 

s=  0 force(s,n)=  (-0.0384822346734-0j)
s=  1 force(s,n)=  (-0.0393210799641-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0371029849553
all forces: n= 

s=  0 force(s,n)=  (-0.0371029849553-0j)
s=  1 force(s,n)=  (-0.0376865745685-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0783956039135
all forces: n= 

s=  0 force(s,n)=  (-0.0783956039135-0j)
s=  1 force(s,n)=  (-0.0776618496507-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0134749206701
all forces: n= 

s=  0 force(s,n)=  (-0.0134749206701-0j)
s=  1 force(s,n)=  (-0.0130007126293-0j)
actual force: n=  25 MOL[i].f[n]=  -0.000960101965129
all forces: n= 

s=  0 force(s,n)=  (-0.000960101965129-0j)
s=  1 force(s,n)=  (-0.00155419854263-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00394659686955
all forces: n= 

s=  0 force(s,n)=  (-0.00394659686955-0j)
s=  1 force(s,n)=  (-0.00307011514699-0j)
actual force: n=  27 MOL[i].f[n]=  0.00771557554958
all forces: n= 

s=  0 force(s,n)=  (0.00771557554958-0j)
s=  1 force(s,n)=  (0.00763385859225-0j)
actual force: n=  28 MOL[i].f[n]=  0.0139158629601
all forces: n= 

s=  0 force(s,n)=  (0.0139158629601-0j)
s=  1 force(s,n)=  (0.0135079817868-0j)
actual force: n=  29 MOL[i].f[n]=  0.00148565386875
all forces: n= 

s=  0 force(s,n)=  (0.00148565386875-0j)
s=  1 force(s,n)=  (0.00166925742665-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0225679765306
all forces: n= 

s=  0 force(s,n)=  (-0.0225679765306-0j)
s=  1 force(s,n)=  (-0.0225551512837-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00555560246948
all forces: n= 

s=  0 force(s,n)=  (-0.00555560246948-0j)
s=  1 force(s,n)=  (-0.00468910534679-0j)
actual force: n=  32 MOL[i].f[n]=  0.0200021486092
all forces: n= 

s=  0 force(s,n)=  (0.0200021486092-0j)
s=  1 force(s,n)=  (0.0193237790037-0j)
actual force: n=  33 MOL[i].f[n]=  0.0906475523809
all forces: n= 

s=  0 force(s,n)=  (0.0906475523809-0j)
s=  1 force(s,n)=  (0.182143643573-0j)
actual force: n=  34 MOL[i].f[n]=  -0.200509875806
all forces: n= 

s=  0 force(s,n)=  (-0.200509875806-0j)
s=  1 force(s,n)=  (-0.233760415526-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0990048993074
all forces: n= 

s=  0 force(s,n)=  (-0.0990048993074-0j)
s=  1 force(s,n)=  (-0.00860555462325-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0824451446314
all forces: n= 

s=  0 force(s,n)=  (-0.0824451446314-0j)
s=  1 force(s,n)=  (-0.0960000001968-0j)
actual force: n=  37 MOL[i].f[n]=  0.196395573018
all forces: n= 

s=  0 force(s,n)=  (0.196395573018-0j)
s=  1 force(s,n)=  (0.192661084605-0j)
actual force: n=  38 MOL[i].f[n]=  0.0490647951892
all forces: n= 

s=  0 force(s,n)=  (0.0490647951892-0j)
s=  1 force(s,n)=  (0.0454110714913-0j)
actual force: n=  39 MOL[i].f[n]=  0.123422465756
all forces: n= 

s=  0 force(s,n)=  (0.123422465756-0j)
s=  1 force(s,n)=  (0.0127884522143-0j)
actual force: n=  40 MOL[i].f[n]=  -0.060481760775
all forces: n= 

s=  0 force(s,n)=  (-0.060481760775-0j)
s=  1 force(s,n)=  (-0.0240968665589-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0541250870813
all forces: n= 

s=  0 force(s,n)=  (-0.0541250870813-0j)
s=  1 force(s,n)=  (-0.111245990607-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0605081260013
all forces: n= 

s=  0 force(s,n)=  (-0.0605081260013-0j)
s=  1 force(s,n)=  (-0.0489591537989-0j)
actual force: n=  43 MOL[i].f[n]=  0.0704504747155
all forces: n= 

s=  0 force(s,n)=  (0.0704504747155-0j)
s=  1 force(s,n)=  (0.0699221908267-0j)
actual force: n=  44 MOL[i].f[n]=  0.0206580527549
all forces: n= 

s=  0 force(s,n)=  (0.0206580527549-0j)
s=  1 force(s,n)=  (0.0207414125385-0j)
actual force: n=  45 MOL[i].f[n]=  -0.116754609355
all forces: n= 

s=  0 force(s,n)=  (-0.116754609355-0j)
s=  1 force(s,n)=  (-0.0522442913466-0j)
actual force: n=  46 MOL[i].f[n]=  0.0970849964151
all forces: n= 

s=  0 force(s,n)=  (0.0970849964151-0j)
s=  1 force(s,n)=  (0.0627981951014-0j)
actual force: n=  47 MOL[i].f[n]=  0.177757622886
all forces: n= 

s=  0 force(s,n)=  (0.177757622886-0j)
s=  1 force(s,n)=  (0.11264850997-0j)
actual force: n=  48 MOL[i].f[n]=  0.166575329271
all forces: n= 

s=  0 force(s,n)=  (0.166575329271-0j)
s=  1 force(s,n)=  (0.119499447884-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0315889107917
all forces: n= 

s=  0 force(s,n)=  (-0.0315889107917-0j)
s=  1 force(s,n)=  (-0.0175890287241-0j)
actual force: n=  50 MOL[i].f[n]=  -0.015631881678
all forces: n= 

s=  0 force(s,n)=  (-0.015631881678-0j)
s=  1 force(s,n)=  (-0.0099896519804-0j)
actual force: n=  51 MOL[i].f[n]=  -0.101303059378
all forces: n= 

s=  0 force(s,n)=  (-0.101303059378-0j)
s=  1 force(s,n)=  (-0.0970263425083-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0295545184143
all forces: n= 

s=  0 force(s,n)=  (-0.0295545184143-0j)
s=  1 force(s,n)=  (-0.0138006403591-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0722013774197
all forces: n= 

s=  0 force(s,n)=  (-0.0722013774197-0j)
s=  1 force(s,n)=  (-0.0151636797367-0j)
actual force: n=  54 MOL[i].f[n]=  -0.089011568614
all forces: n= 

s=  0 force(s,n)=  (-0.089011568614-0j)
s=  1 force(s,n)=  (-0.0821698450608-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0171151888612
all forces: n= 

s=  0 force(s,n)=  (-0.0171151888612-0j)
s=  1 force(s,n)=  (-0.0258761680722-0j)
actual force: n=  56 MOL[i].f[n]=  0.0120001570315
all forces: n= 

s=  0 force(s,n)=  (0.0120001570315-0j)
s=  1 force(s,n)=  (-0.036881745926-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0499442416473
all forces: n= 

s=  0 force(s,n)=  (-0.0499442416473-0j)
s=  1 force(s,n)=  (-0.0470846990189-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00292622595345
all forces: n= 

s=  0 force(s,n)=  (-0.00292622595345-0j)
s=  1 force(s,n)=  (-0.00446354200647-0j)
actual force: n=  59 MOL[i].f[n]=  0.059631076542
all forces: n= 

s=  0 force(s,n)=  (0.059631076542-0j)
s=  1 force(s,n)=  (0.0582138583256-0j)
actual force: n=  60 MOL[i].f[n]=  0.04517051415
all forces: n= 

s=  0 force(s,n)=  (0.04517051415-0j)
s=  1 force(s,n)=  (0.0706990285201-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0326602161274
all forces: n= 

s=  0 force(s,n)=  (-0.0326602161274-0j)
s=  1 force(s,n)=  (-0.0244875493584-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0742760461727
all forces: n= 

s=  0 force(s,n)=  (-0.0742760461727-0j)
s=  1 force(s,n)=  (-0.0843291034558-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0449442726208
all forces: n= 

s=  0 force(s,n)=  (-0.0449442726208-0j)
s=  1 force(s,n)=  (-0.0454109025398-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0207972178002
all forces: n= 

s=  0 force(s,n)=  (-0.0207972178002-0j)
s=  1 force(s,n)=  (-0.0151972854837-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0189093171857
all forces: n= 

s=  0 force(s,n)=  (-0.0189093171857-0j)
s=  1 force(s,n)=  (-0.0217036776564-0j)
actual force: n=  66 MOL[i].f[n]=  0.0752276059322
all forces: n= 

s=  0 force(s,n)=  (0.0752276059322-0j)
s=  1 force(s,n)=  (0.0680012139407-0j)
actual force: n=  67 MOL[i].f[n]=  0.0110851603709
all forces: n= 

s=  0 force(s,n)=  (0.0110851603709-0j)
s=  1 force(s,n)=  (0.0110274727923-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0775791157934
all forces: n= 

s=  0 force(s,n)=  (-0.0775791157934-0j)
s=  1 force(s,n)=  (-0.0439203092504-0j)
actual force: n=  69 MOL[i].f[n]=  0.104055161321
all forces: n= 

s=  0 force(s,n)=  (0.104055161321-0j)
s=  1 force(s,n)=  (0.104200066024-0j)
actual force: n=  70 MOL[i].f[n]=  0.0363299933043
all forces: n= 

s=  0 force(s,n)=  (0.0363299933043-0j)
s=  1 force(s,n)=  (0.0354854575537-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00115057304903
all forces: n= 

s=  0 force(s,n)=  (-0.00115057304903-0j)
s=  1 force(s,n)=  (-0.00150089859073-0j)
actual force: n=  72 MOL[i].f[n]=  0.00330936572917
all forces: n= 

s=  0 force(s,n)=  (0.00330936572917-0j)
s=  1 force(s,n)=  (0.0032362177219-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00605726213533
all forces: n= 

s=  0 force(s,n)=  (-0.00605726213533-0j)
s=  1 force(s,n)=  (-0.00604279242627-0j)
actual force: n=  74 MOL[i].f[n]=  0.00805784157601
all forces: n= 

s=  0 force(s,n)=  (0.00805784157601-0j)
s=  1 force(s,n)=  (0.00827335926748-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0381823493091
all forces: n= 

s=  0 force(s,n)=  (-0.0381823493091-0j)
s=  1 force(s,n)=  (-0.0386741444493-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00116154054358
all forces: n= 

s=  0 force(s,n)=  (-0.00116154054358-0j)
s=  1 force(s,n)=  (0.000446431910234-0j)
actual force: n=  77 MOL[i].f[n]=  0.0334084502689
all forces: n= 

s=  0 force(s,n)=  (0.0334084502689-0j)
s=  1 force(s,n)=  (0.0331987957773-0j)
half  5.10449267358 -4.5100218895 -0.0843163374568 -113.520510764
end  5.10449267358 -5.35318526407 -0.0843163374568 0.173194041007
Hopping probability matrix = 

     -7.1530052      8.1530052
     0.29119638     0.70880362
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.10449267358 -6.53617317119 -0.0843163374568
n= 0 D(0,1,n)=  4.2126651179
n= 1 D(0,1,n)=  -2.05230893799
n= 2 D(0,1,n)=  -6.17783246187
n= 3 D(0,1,n)=  -2.32617319918
n= 4 D(0,1,n)=  1.45541130883
n= 5 D(0,1,n)=  7.0556424058
n= 6 D(0,1,n)=  4.74596716996
n= 7 D(0,1,n)=  -1.47293501848
n= 8 D(0,1,n)=  -2.57442523489
n= 9 D(0,1,n)=  -5.47692874796
n= 10 D(0,1,n)=  8.90265966195
n= 11 D(0,1,n)=  9.09094316857
n= 12 D(0,1,n)=  7.63548388032
n= 13 D(0,1,n)=  -12.6282725212
n= 14 D(0,1,n)=  -3.90588230744
n= 15 D(0,1,n)=  -6.75256290728
n= 16 D(0,1,n)=  5.96082640453
n= 17 D(0,1,n)=  -2.72171450203
n= 18 D(0,1,n)=  -0.695561606124
n= 19 D(0,1,n)=  -0.20390402855
n= 20 D(0,1,n)=  0.229178858781
n= 21 D(0,1,n)=  -2.26172468718
n= 22 D(0,1,n)=  -0.766183402647
n= 23 D(0,1,n)=  -3.04851127285
n= 24 D(0,1,n)=  0.314889281637
n= 25 D(0,1,n)=  -0.359578774415
n= 26 D(0,1,n)=  -0.477634373243
n= 27 D(0,1,n)=  0.0470584742756
n= 28 D(0,1,n)=  3.20981680983
n= 29 D(0,1,n)=  1.34573238912
n= 30 D(0,1,n)=  0.689821283433
n= 31 D(0,1,n)=  -1.29167616919
n= 32 D(0,1,n)=  1.51520559113
n= 33 D(0,1,n)=  -0.3849206138
n= 34 D(0,1,n)=  -3.08484174048
n= 35 D(0,1,n)=  -1.09357347263
n= 36 D(0,1,n)=  -1.37345994699
n= 37 D(0,1,n)=  3.65459639391
n= 38 D(0,1,n)=  1.03923666378
n= 39 D(0,1,n)=  7.34373137491
n= 40 D(0,1,n)=  -2.77789101346
n= 41 D(0,1,n)=  3.47626584646
n= 42 D(0,1,n)=  0.0897148245228
n= 43 D(0,1,n)=  0.123729095067
n= 44 D(0,1,n)=  -0.0372824402467
n= 45 D(0,1,n)=  -8.94113112723
n= 46 D(0,1,n)=  1.44720948599
n= 47 D(0,1,n)=  -3.11898093398
n= 48 D(0,1,n)=  2.26865512425
n= 49 D(0,1,n)=  -0.967052940765
n= 50 D(0,1,n)=  6.22048739476
n= 51 D(0,1,n)=  -2.33153316111
n= 52 D(0,1,n)=  0.298688931296
n= 53 D(0,1,n)=  -1.0269278402
n= 54 D(0,1,n)=  -4.56962728657
n= 55 D(0,1,n)=  -4.23520618928
n= 56 D(0,1,n)=  -2.6766582854
n= 57 D(0,1,n)=  0.195024546897
n= 58 D(0,1,n)=  1.88439754488
n= 59 D(0,1,n)=  1.23659318574
n= 60 D(0,1,n)=  3.22884151236
n= 61 D(0,1,n)=  1.60545011651
n= 62 D(0,1,n)=  0.141824737742
n= 63 D(0,1,n)=  0.453437638071
n= 64 D(0,1,n)=  -0.0933714340853
n= 65 D(0,1,n)=  0.155884133752
n= 66 D(0,1,n)=  -6.1797481407
n= 67 D(0,1,n)=  -3.45662348979
n= 68 D(0,1,n)=  -5.81691292689
n= 69 D(0,1,n)=  10.6787517264
n= 70 D(0,1,n)=  4.79562681142
n= 71 D(0,1,n)=  1.15670075803
n= 72 D(0,1,n)=  0.0200453331113
n= 73 D(0,1,n)=  -0.108730277579
n= 74 D(0,1,n)=  -0.0265309709118
n= 75 D(0,1,n)=  -0.630715863863
n= 76 D(0,1,n)=  0.160163373708
n= 77 D(0,1,n)=  0.0391718889197
v=  [-0.00031716373069783256, -0.00013169879376138065, -0.00016871175447822156, -0.00033704303146095334, 0.0003600831994675908, -0.00012894166525427469, 0.00028920041695073569, -0.00066203665979015379, 0.00056877483418678559, -0.0003741378203086812, 0.0005995108852442704, 0.00058126265689070723, 0.00043452387615820363, -8.3696392322896588e-05, 0.00063661457949351651, -1.8179576202018451e-05, -4.685580452873676e-05, -0.00063025022732227294, 0.0037882950973965584, 0.00066198491259262355, 0.00041799556259902384, -9.3921549052630927e-05, 0.00050697120490513978, -0.00079833968340036051, -0.0029134239461457542, -0.0025728452215017668, -0.0005987866862775345, 0.00020341975287599645, -0.00051812521797382815, 0.00023363582626466749, -0.00062683618643835735, 3.2610283346214812e-05, 0.0010727937657747696, 6.5439368922678683e-05, -0.0008615483495641713, -0.00083394515544975875, -0.0001453497782295359, 0.0040930609685770249, 0.0017927548678247866, -7.8492583404050946e-05, 0.00055723292368056276, 0.00040853915273337751, 0.0011336540736771035, -0.00080025961908651653, -0.0016567659452811935, -0.00049842109595038054, 0.00069238097452820643, -0.00035885608936294923, 0.0013342015463355188, 0.00038892330139254368, -0.00026367093088654079, 1.8277116583003933e-05, -0.00086704351766921778, -0.0007436961857123761, -0.00066248867759481406, 0.00031595991116663882, 6.3683693942874809e-05, -0.00077003708089379438, -0.0021332289566474492, 0.0025439225730934417, -0.00035198059907076869, -1.5456032673587227e-05, 0.00019298259471177862, 0.00092027049688048733, -0.00083371386481521253, 0.00084612270117778276, 0.000352052086113948, -6.7928037853891019e-05, 0.00019770498626807761, 0.00092253371098430757, 0.00019017076657972703, 0.001899102238333667, -0.00024958191002670207, 0.00043248034511529632, 0.00013762509655531712, -0.00042472698036060243, -0.0005755187837166001, 0.00065426218584433218]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999773
Pold_max = 1.9998013
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9998013
den_err = 1.9992237
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999838
Pold_max = 1.9999773
den_err = 1.9999202
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999997
den_err = 1.9999315
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999837
Pold_max = 1.9999838
den_err = 1.9999315
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999319
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999837
Pold_max = 1.9999837
den_err = 1.9999319
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999509
Pold_max = 1.9999998
den_err = 0.39998639
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9992254
Pold_max = 1.7448669
den_err = 0.31998101
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.7076677
Pold_max = 1.6131974
den_err = 0.25584011
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6415602
Pold_max = 1.4828022
den_err = 0.15221938
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6022529
Pold_max = 1.3993131
den_err = 0.12437474
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5753157
Pold_max = 1.3367026
den_err = 0.10067152
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5568720
Pold_max = 1.3322706
den_err = 0.081124824
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5442121
Pold_max = 1.3808796
den_err = 0.065448728
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5354663
Pold_max = 1.4160781
den_err = 0.052714267
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5293769
Pold_max = 1.4417049
den_err = 0.042402005
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5251038
Pold_max = 1.4604572
den_err = 0.034077921
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5220838
Pold_max = 1.4742411
den_err = 0.027371118
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5199361
Pold_max = 1.4844136
den_err = 0.021973403
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5184006
Pold_max = 1.4919477
den_err = 0.017632288
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5172977
Pold_max = 1.4975454
den_err = 0.014176866
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5165023
Pold_max = 1.5017164
den_err = 0.011404201
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5159266
Pold_max = 1.5048326
den_err = 0.0091743427
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5155083
Pold_max = 1.5071666
den_err = 0.0073810378
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5152031
Pold_max = 1.5089186
den_err = 0.0059387758
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5149794
Pold_max = 1.5102365
den_err = 0.0047787699
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5148143
Pold_max = 1.5112298
den_err = 0.0038457034
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5146913
Pold_max = 1.5119797
den_err = 0.0030951016
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5145988
Pold_max = 1.5125466
den_err = 0.0024912117
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5145281
Pold_max = 1.5129756
den_err = 0.0020075389
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5144730
Pold_max = 1.5133002
den_err = 0.0017745724
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5144290
Pold_max = 1.5135458
den_err = 0.0015854234
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5143930
Pold_max = 1.5137312
den_err = 0.0014182790
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5143627
Pold_max = 1.5138708
den_err = 0.0012704633
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5143363
Pold_max = 1.5139752
den_err = 0.0011395958
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5143128
Pold_max = 1.5140527
den_err = 0.0010235789
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5142913
Pold_max = 1.5141094
den_err = 0.00092057488
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5142713
Pold_max = 1.5141501
den_err = 0.00082898069
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5142523
Pold_max = 1.5141784
den_err = 0.00074740129
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5142342
Pold_max = 1.5141969
den_err = 0.00067462425
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5142166
Pold_max = 1.5142080
den_err = 0.00060959626
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5141996
Pold_max = 1.5142133
den_err = 0.00055140189
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5141831
Pold_max = 1.5142139
den_err = 0.00049924491
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5141670
Pold_max = 1.5142111
den_err = 0.00045243183
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5141513
Pold_max = 1.5142055
den_err = 0.00041035771
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5141361
Pold_max = 1.5141978
den_err = 0.00037249389
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5141213
Pold_max = 1.5141885
den_err = 0.00033837747
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5141069
Pold_max = 1.5141780
den_err = 0.00030760225
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5140930
Pold_max = 1.5141667
den_err = 0.00027981110
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5140795
Pold_max = 1.5141547
den_err = 0.00025468932
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5140665
Pold_max = 1.5141424
den_err = 0.00023195900
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5140540
Pold_max = 1.5141298
den_err = 0.00021137426
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5140420
Pold_max = 1.5141171
den_err = 0.00019271711
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5140304
Pold_max = 1.5141045
den_err = 0.00017579387
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5140194
Pold_max = 1.5140920
den_err = 0.00016043221
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5140088
Pold_max = 1.5140797
den_err = 0.00014647847
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5139987
Pold_max = 1.5140676
den_err = 0.00013379544
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5139890
Pold_max = 1.5140558
den_err = 0.00012226041
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5139799
Pold_max = 1.5140444
den_err = 0.00011273747
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5139711
Pold_max = 1.5140333
den_err = 0.00010584782
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5139628
Pold_max = 1.5140226
den_err = 9.9361087e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5139550
Pold_max = 1.5140123
den_err = 9.3257379e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5139475
Pold_max = 1.5140024
den_err = 8.7517075e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5139405
Pold_max = 1.5139929
den_err = 8.2120972e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5139338
Pold_max = 1.5139839
den_err = 7.7050401e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5139275
Pold_max = 1.5139752
den_err = 7.2287319e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5139215
Pold_max = 1.5139669
den_err = 6.7814364e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5139159
Pold_max = 1.5139590
den_err = 6.3614898e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5139106
Pold_max = 1.5139515
den_err = 5.9673027e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5139056
Pold_max = 1.5139444
den_err = 5.5973609e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5139009
Pold_max = 1.5139376
den_err = 5.2502255e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5138965
Pold_max = 1.5139312
den_err = 4.9245320e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5138923
Pold_max = 1.5139252
den_err = 4.6189882e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5138884
Pold_max = 1.5139194
den_err = 4.3323726e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5138848
Pold_max = 1.5139140
den_err = 4.0635321e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5138813
Pold_max = 1.5139089
den_err = 3.8113789e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5138781
Pold_max = 1.5139041
den_err = 3.5748880e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5138751
Pold_max = 1.5138995
den_err = 3.3530947e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5138722
Pold_max = 1.5138952
den_err = 3.1450910e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5138696
Pold_max = 1.5138912
den_err = 2.9500233e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5138671
Pold_max = 1.5138874
den_err = 2.7670895e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5138647
Pold_max = 1.5138838
den_err = 2.5955359e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5138626
Pold_max = 1.5138805
den_err = 2.4346549e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5138605
Pold_max = 1.5138773
den_err = 2.2837823e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5138586
Pold_max = 1.5138744
den_err = 2.1422946e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5138568
Pold_max = 1.5138716
den_err = 2.0096069e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5138552
Pold_max = 1.5138690
den_err = 1.8851704e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5138536
Pold_max = 1.5138666
den_err = 1.7684707e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5138522
Pold_max = 1.5138643
den_err = 1.6590249e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5138508
Pold_max = 1.5138622
den_err = 1.5563806e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5138495
Pold_max = 1.5138602
den_err = 1.4601134e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5138484
Pold_max = 1.5138583
den_err = 1.3698254e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.5138473
Pold_max = 1.5138565
den_err = 1.2851436e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.5138462
Pold_max = 1.5138549
den_err = 1.2057185e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.5138453
Pold_max = 1.5138534
den_err = 1.1312222e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.5138444
Pold_max = 1.5138519
den_err = 1.0613474e-05
Using constant lamb_min = 0.20000000
===============Iteration# 97 =====================
Pmax = 1.5138435
Pold_max = 1.5138506
den_err = 9.9580610e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9410000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7290000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -503.68387
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3220000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -503.93256
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.315
actual force: n=  0 MOL[i].f[n]=  0.0829161693224
all forces: n= 

s=  0 force(s,n)=  (0.0829161693224-0j)
s=  1 force(s,n)=  (0.0815182790004-0j)
actual force: n=  1 MOL[i].f[n]=  0.00348565731171
all forces: n= 

s=  0 force(s,n)=  (0.00348565731171-0j)
s=  1 force(s,n)=  (0.00861665819973-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0937005212884
all forces: n= 

s=  0 force(s,n)=  (-0.0937005212884-0j)
s=  1 force(s,n)=  (-0.0710216055584-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0710397396306
all forces: n= 

s=  0 force(s,n)=  (-0.0710397396306-0j)
s=  1 force(s,n)=  (-0.0525419421001-0j)
actual force: n=  4 MOL[i].f[n]=  -0.00715847800894
all forces: n= 

s=  0 force(s,n)=  (-0.00715847800894-0j)
s=  1 force(s,n)=  (-0.00819479942849-0j)
actual force: n=  5 MOL[i].f[n]=  0.05378431132
all forces: n= 

s=  0 force(s,n)=  (0.05378431132-0j)
s=  1 force(s,n)=  (0.0529956052405-0j)
actual force: n=  6 MOL[i].f[n]=  0.0875138646193
all forces: n= 

s=  0 force(s,n)=  (0.0875138646193-0j)
s=  1 force(s,n)=  (0.0478341787324-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0612864228104
all forces: n= 

s=  0 force(s,n)=  (-0.0612864228104-0j)
s=  1 force(s,n)=  (-0.0309972328572-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0488012948114
all forces: n= 

s=  0 force(s,n)=  (-0.0488012948114-0j)
s=  1 force(s,n)=  (-0.0218585201506-0j)
actual force: n=  9 MOL[i].f[n]=  0.0783715258071
all forces: n= 

s=  0 force(s,n)=  (0.0783715258071-0j)
s=  1 force(s,n)=  (0.0779100859228-0j)
actual force: n=  10 MOL[i].f[n]=  0.0416767043218
all forces: n= 

s=  0 force(s,n)=  (0.0416767043218-0j)
s=  1 force(s,n)=  (0.0167030026375-0j)
actual force: n=  11 MOL[i].f[n]=  -0.00983283576834
all forces: n= 

s=  0 force(s,n)=  (-0.00983283576834-0j)
s=  1 force(s,n)=  (-0.0466408374065-0j)
actual force: n=  12 MOL[i].f[n]=  -0.103535578107
all forces: n= 

s=  0 force(s,n)=  (-0.103535578107-0j)
s=  1 force(s,n)=  (-0.120215470128-0j)
actual force: n=  13 MOL[i].f[n]=  0.00483527687577
all forces: n= 

s=  0 force(s,n)=  (0.00483527687577-0j)
s=  1 force(s,n)=  (-0.00265671792164-0j)
actual force: n=  14 MOL[i].f[n]=  0.119153962432
all forces: n= 

s=  0 force(s,n)=  (0.119153962432-0j)
s=  1 force(s,n)=  (0.127051671281-0j)
actual force: n=  15 MOL[i].f[n]=  0.0386460370824
all forces: n= 

s=  0 force(s,n)=  (0.0386460370824-0j)
s=  1 force(s,n)=  (0.0491252149292-0j)
actual force: n=  16 MOL[i].f[n]=  0.0315522816493
all forces: n= 

s=  0 force(s,n)=  (0.0315522816493-0j)
s=  1 force(s,n)=  (0.03151267714-0j)
actual force: n=  17 MOL[i].f[n]=  0.0844097017961
all forces: n= 

s=  0 force(s,n)=  (0.0844097017961-0j)
s=  1 force(s,n)=  (0.066490891069-0j)
actual force: n=  18 MOL[i].f[n]=  -0.12454342629
all forces: n= 

s=  0 force(s,n)=  (-0.12454342629-0j)
s=  1 force(s,n)=  (-0.124599744071-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0273944671479
all forces: n= 

s=  0 force(s,n)=  (-0.0273944671479-0j)
s=  1 force(s,n)=  (-0.0268555503561-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00386649394364
all forces: n= 

s=  0 force(s,n)=  (-0.00386649394364-0j)
s=  1 force(s,n)=  (-0.00350423155082-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0377199789931
all forces: n= 

s=  0 force(s,n)=  (-0.0377199789931-0j)
s=  1 force(s,n)=  (-0.0384954679643-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0356723151508
all forces: n= 

s=  0 force(s,n)=  (-0.0356723151508-0j)
s=  1 force(s,n)=  (-0.0362803309026-0j)
actual force: n=  23 MOL[i].f[n]=  -0.074194542225
all forces: n= 

s=  0 force(s,n)=  (-0.074194542225-0j)
s=  1 force(s,n)=  (-0.0733597187472-0j)
actual force: n=  24 MOL[i].f[n]=  0.0326456480719
all forces: n= 

s=  0 force(s,n)=  (0.0326456480719-0j)
s=  1 force(s,n)=  (0.0331622586892-0j)
actual force: n=  25 MOL[i].f[n]=  0.0298444928907
all forces: n= 

s=  0 force(s,n)=  (0.0298444928907-0j)
s=  1 force(s,n)=  (0.0288209626404-0j)
actual force: n=  26 MOL[i].f[n]=  -8.15122746853e-05
all forces: n= 

s=  0 force(s,n)=  (-8.15122746853e-05-0j)
s=  1 force(s,n)=  (0.000962507163002-0j)
actual force: n=  27 MOL[i].f[n]=  0.00952131932779
all forces: n= 

s=  0 force(s,n)=  (0.00952131932779-0j)
s=  1 force(s,n)=  (0.00941950671528-0j)
actual force: n=  28 MOL[i].f[n]=  0.0188498053432
all forces: n= 

s=  0 force(s,n)=  (0.0188498053432-0j)
s=  1 force(s,n)=  (0.0183260836184-0j)
actual force: n=  29 MOL[i].f[n]=  0.00819016794914
all forces: n= 

s=  0 force(s,n)=  (0.00819016794914-0j)
s=  1 force(s,n)=  (0.0083698082514-0j)
actual force: n=  30 MOL[i].f[n]=  -0.00754882759214
all forces: n= 

s=  0 force(s,n)=  (-0.00754882759214-0j)
s=  1 force(s,n)=  (-0.00759278350329-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00591068505954
all forces: n= 

s=  0 force(s,n)=  (-0.00591068505954-0j)
s=  1 force(s,n)=  (-0.00485890571667-0j)
actual force: n=  32 MOL[i].f[n]=  0.00363513682989
all forces: n= 

s=  0 force(s,n)=  (0.00363513682989-0j)
s=  1 force(s,n)=  (0.00286023914183-0j)
actual force: n=  33 MOL[i].f[n]=  0.0274886850926
all forces: n= 

s=  0 force(s,n)=  (0.0274886850926-0j)
s=  1 force(s,n)=  (0.12148752175-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0947261830226
all forces: n= 

s=  0 force(s,n)=  (-0.0947261830226-0j)
s=  1 force(s,n)=  (-0.124494176839-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0465096541156
all forces: n= 

s=  0 force(s,n)=  (-0.0465096541156-0j)
s=  1 force(s,n)=  (0.0413397535299-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0278647148324
all forces: n= 

s=  0 force(s,n)=  (-0.0278647148324-0j)
s=  1 force(s,n)=  (-0.0413612999499-0j)
actual force: n=  37 MOL[i].f[n]=  0.0852027155582
all forces: n= 

s=  0 force(s,n)=  (0.0852027155582-0j)
s=  1 force(s,n)=  (0.0808770839358-0j)
actual force: n=  38 MOL[i].f[n]=  0.0204845271392
all forces: n= 

s=  0 force(s,n)=  (0.0204845271392-0j)
s=  1 force(s,n)=  (0.0171067405916-0j)
actual force: n=  39 MOL[i].f[n]=  0.143657372764
all forces: n= 

s=  0 force(s,n)=  (0.143657372764-0j)
s=  1 force(s,n)=  (0.0323993995593-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0723091428495
all forces: n= 

s=  0 force(s,n)=  (-0.0723091428495-0j)
s=  1 force(s,n)=  (-0.0390932000687-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0817670675689
all forces: n= 

s=  0 force(s,n)=  (-0.0817670675689-0j)
s=  1 force(s,n)=  (-0.138528019915-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0760648870514
all forces: n= 

s=  0 force(s,n)=  (-0.0760648870514-0j)
s=  1 force(s,n)=  (-0.0645515153711-0j)
actual force: n=  43 MOL[i].f[n]=  0.0883787420446
all forces: n= 

s=  0 force(s,n)=  (0.0883787420446-0j)
s=  1 force(s,n)=  (0.087994690401-0j)
actual force: n=  44 MOL[i].f[n]=  0.0297103398413
all forces: n= 

s=  0 force(s,n)=  (0.0297103398413-0j)
s=  1 force(s,n)=  (0.030153240689-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0951538656957
all forces: n= 

s=  0 force(s,n)=  (-0.0951538656957-0j)
s=  1 force(s,n)=  (-0.0399561384772-0j)
actual force: n=  46 MOL[i].f[n]=  0.0890055418265
all forces: n= 

s=  0 force(s,n)=  (0.0890055418265-0j)
s=  1 force(s,n)=  (0.0588717139183-0j)
actual force: n=  47 MOL[i].f[n]=  0.181848152361
all forces: n= 

s=  0 force(s,n)=  (0.181848152361-0j)
s=  1 force(s,n)=  (0.116101901186-0j)
actual force: n=  48 MOL[i].f[n]=  0.111168963688
all forces: n= 

s=  0 force(s,n)=  (0.111168963688-0j)
s=  1 force(s,n)=  (0.0747969599348-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0332791011584
all forces: n= 

s=  0 force(s,n)=  (-0.0332791011584-0j)
s=  1 force(s,n)=  (-0.0206076491768-0j)
actual force: n=  50 MOL[i].f[n]=  0.032429497592
all forces: n= 

s=  0 force(s,n)=  (0.032429497592-0j)
s=  1 force(s,n)=  (0.037840107335-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0992170940986
all forces: n= 

s=  0 force(s,n)=  (-0.0992170940986-0j)
s=  1 force(s,n)=  (-0.0897033854146-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0140907749481
all forces: n= 

s=  0 force(s,n)=  (-0.0140907749481-0j)
s=  1 force(s,n)=  (-0.00212911192697-0j)
actual force: n=  53 MOL[i].f[n]=  -0.043153469627
all forces: n= 

s=  0 force(s,n)=  (-0.043153469627-0j)
s=  1 force(s,n)=  (0.0100163091776-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0496662353493
all forces: n= 

s=  0 force(s,n)=  (-0.0496662353493-0j)
s=  1 force(s,n)=  (-0.0462450663829-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0121259338379
all forces: n= 

s=  0 force(s,n)=  (-0.0121259338379-0j)
s=  1 force(s,n)=  (-0.0212925114992-0j)
actual force: n=  56 MOL[i].f[n]=  0.0027577927372
all forces: n= 

s=  0 force(s,n)=  (0.0027577927372-0j)
s=  1 force(s,n)=  (-0.0451983466176-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0477976718632
all forces: n= 

s=  0 force(s,n)=  (-0.0477976718632-0j)
s=  1 force(s,n)=  (-0.0451592244058-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00333397350938
all forces: n= 

s=  0 force(s,n)=  (-0.00333397350938-0j)
s=  1 force(s,n)=  (-0.0046669936817-0j)
actual force: n=  59 MOL[i].f[n]=  0.027276068971
all forces: n= 

s=  0 force(s,n)=  (0.027276068971-0j)
s=  1 force(s,n)=  (0.0260423179137-0j)
actual force: n=  60 MOL[i].f[n]=  0.0711902822508
all forces: n= 

s=  0 force(s,n)=  (0.0711902822508-0j)
s=  1 force(s,n)=  (0.0852985958209-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0317028081657
all forces: n= 

s=  0 force(s,n)=  (-0.0317028081657-0j)
s=  1 force(s,n)=  (-0.0251312675131-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0825213099501
all forces: n= 

s=  0 force(s,n)=  (-0.0825213099501-0j)
s=  1 force(s,n)=  (-0.0903687100821-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0588217087
all forces: n= 

s=  0 force(s,n)=  (-0.0588217087-0j)
s=  1 force(s,n)=  (-0.0592426212034-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0248736929945
all forces: n= 

s=  0 force(s,n)=  (-0.0248736929945-0j)
s=  1 force(s,n)=  (-0.0193424324119-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0245724602246
all forces: n= 

s=  0 force(s,n)=  (-0.0245724602246-0j)
s=  1 force(s,n)=  (-0.0273429420521-0j)
actual force: n=  66 MOL[i].f[n]=  0.0512769060592
all forces: n= 

s=  0 force(s,n)=  (0.0512769060592-0j)
s=  1 force(s,n)=  (0.0525039053705-0j)
actual force: n=  67 MOL[i].f[n]=  0.00913329404455
all forces: n= 

s=  0 force(s,n)=  (0.00913329404455-0j)
s=  1 force(s,n)=  (0.0121880731257-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0776533690563
all forces: n= 

s=  0 force(s,n)=  (-0.0776533690563-0j)
s=  1 force(s,n)=  (-0.0422493729377-0j)
actual force: n=  69 MOL[i].f[n]=  0.0909097890912
all forces: n= 

s=  0 force(s,n)=  (0.0909097890912-0j)
s=  1 force(s,n)=  (0.0912424153978-0j)
actual force: n=  70 MOL[i].f[n]=  0.0328858361753
all forces: n= 

s=  0 force(s,n)=  (0.0328858361753-0j)
s=  1 force(s,n)=  (0.031739357537-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00653366125361
all forces: n= 

s=  0 force(s,n)=  (-0.00653366125361-0j)
s=  1 force(s,n)=  (-0.0067334996534-0j)
actual force: n=  72 MOL[i].f[n]=  0.00349266788345
all forces: n= 

s=  0 force(s,n)=  (0.00349266788345-0j)
s=  1 force(s,n)=  (0.0033377781623-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00821562012117
all forces: n= 

s=  0 force(s,n)=  (-0.00821562012117-0j)
s=  1 force(s,n)=  (-0.00806521685144-0j)
actual force: n=  74 MOL[i].f[n]=  0.00524893405125
all forces: n= 

s=  0 force(s,n)=  (0.00524893405125-0j)
s=  1 force(s,n)=  (0.00539366639348-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0298255028569
all forces: n= 

s=  0 force(s,n)=  (-0.0298255028569-0j)
s=  1 force(s,n)=  (-0.0303714410139-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00277074925675
all forces: n= 

s=  0 force(s,n)=  (-0.00277074925675-0j)
s=  1 force(s,n)=  (-0.000984206002081-0j)
actual force: n=  77 MOL[i].f[n]=  0.0242595990877
all forces: n= 

s=  0 force(s,n)=  (0.0242595990877-0j)
s=  1 force(s,n)=  (0.0240810457089-0j)
half  5.09775181295 -7.37933654576 -0.0710397396306 -113.53571334
end  5.09775181295 -8.08973394206 -0.0710397396306 0.186848129952
Hopping probability matrix = 

    -0.97129526      1.9712953
     0.36955167     0.63044833
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.09775181295 -9.01544024642 -0.0710397396306
n= 0 D(0,1,n)=  4.24706297878
n= 1 D(0,1,n)=  1.65503314165
n= 2 D(0,1,n)=  -2.74885582644
n= 3 D(0,1,n)=  -2.61863941115
n= 4 D(0,1,n)=  -1.52880961664
n= 5 D(0,1,n)=  -0.988713945423
n= 6 D(0,1,n)=  -4.84160509478
n= 7 D(0,1,n)=  11.5031197168
n= 8 D(0,1,n)=  5.44960577912
n= 9 D(0,1,n)=  -1.10184531449
n= 10 D(0,1,n)=  -7.92480812481
n= 11 D(0,1,n)=  8.20963837738
n= 12 D(0,1,n)=  -4.48783432289
n= 13 D(0,1,n)=  -7.69756789249
n= 14 D(0,1,n)=  -15.9482976503
n= 15 D(0,1,n)=  2.36412413759
n= 16 D(0,1,n)=  -0.179344185345
n= 17 D(0,1,n)=  2.66145518858
n= 18 D(0,1,n)=  1.13372029057
n= 19 D(0,1,n)=  0.741588296442
n= 20 D(0,1,n)=  0.116624098731
n= 21 D(0,1,n)=  0.345470975818
n= 22 D(0,1,n)=  -0.203134725506
n= 23 D(0,1,n)=  2.45306331513
n= 24 D(0,1,n)=  -0.223950778752
n= 25 D(0,1,n)=  0.342119457626
n= 26 D(0,1,n)=  0.619754569008
n= 27 D(0,1,n)=  2.01418725623
n= 28 D(0,1,n)=  3.71783291197
n= 29 D(0,1,n)=  1.55321077185
n= 30 D(0,1,n)=  3.29173307283
n= 31 D(0,1,n)=  -1.42088305038
n= 32 D(0,1,n)=  -2.80543635793
n= 33 D(0,1,n)=  -2.76818380026
n= 34 D(0,1,n)=  1.74001529521
n= 35 D(0,1,n)=  7.03870775488
n= 36 D(0,1,n)=  1.73629913614
n= 37 D(0,1,n)=  -3.48579240808
n= 38 D(0,1,n)=  -1.93530234518
n= 39 D(0,1,n)=  14.4076634786
n= 40 D(0,1,n)=  1.43147545376
n= 41 D(0,1,n)=  -3.82404995485
n= 42 D(0,1,n)=  0.244071930772
n= 43 D(0,1,n)=  0.141311463754
n= 44 D(0,1,n)=  -0.0684657349801
n= 45 D(0,1,n)=  -5.50090820723
n= 46 D(0,1,n)=  6.69873390214
n= 47 D(0,1,n)=  -1.56679609628
n= 48 D(0,1,n)=  -2.57885963393
n= 49 D(0,1,n)=  -12.7134387441
n= 50 D(0,1,n)=  3.30128597572
n= 51 D(0,1,n)=  -3.61033832298
n= 52 D(0,1,n)=  -0.255976522275
n= 53 D(0,1,n)=  -3.02008081154
n= 54 D(0,1,n)=  -3.60258292176
n= 55 D(0,1,n)=  0.603553826389
n= 56 D(0,1,n)=  3.65959139649
n= 57 D(0,1,n)=  -2.51580795549
n= 58 D(0,1,n)=  2.77345710453
n= 59 D(0,1,n)=  1.43667605568
n= 60 D(0,1,n)=  3.73444456301
n= 61 D(0,1,n)=  0.234679052071
n= 62 D(0,1,n)=  3.65439415872
n= 63 D(0,1,n)=  0.112651386537
n= 64 D(0,1,n)=  -0.136184173431
n= 65 D(0,1,n)=  -0.0120105414827
n= 66 D(0,1,n)=  -9.80805525091
n= 67 D(0,1,n)=  -2.50495984496
n= 68 D(0,1,n)=  -7.69278764597
n= 69 D(0,1,n)=  11.0453200378
n= 70 D(0,1,n)=  6.31743150311
n= 71 D(0,1,n)=  0.312085978529
n= 72 D(0,1,n)=  0.0989345467265
n= 73 D(0,1,n)=  -0.0487997962441
n= 74 D(0,1,n)=  0.107139576029
n= 75 D(0,1,n)=  -1.11707277682
n= 76 D(0,1,n)=  0.199347958823
n= 77 D(0,1,n)=  0.0375639145246
v=  [-0.00017284847005956028, -0.00010179252041080813, -0.00029868819541481597, -0.00044421687265196251, 0.00032885989357934347, -9.5774684837597176e-05, 0.00029096973023669519, -0.00053229081966029042, 0.00061218538950751371, -0.00032033758521848204, 0.00050962750112826586, 0.00070483358592238817, 0.00026748574233766641, -0.00020356457917700995, 0.00048795751275124778, 5.529392522369322e-05, -2.0929188769220787e-05, -0.00051017191706074377, 0.0026507564499637076, 0.00050647382283894196, 0.00039834666696006004, -0.00043803831382422423, 7.9593250239570122e-05, -0.0011339897577001164, -0.0026011614644261914, -0.0021821632253916146, -0.000480434976031305, 0.00069458369061424952, 0.00040235635386690397, 0.00062161956152764124, -7.5685786594711137e-05, -0.00030510166661990408, 0.00057260466608884976, 4.8645281146476128e-05, -0.00091165740132064747, -0.00077292380973147633, -0.00011460007151341362, 0.004349841637463085, 0.0016433837090023538, 0.00023351389357519493, 0.00052041156285803701, 0.00029154508919927442, 0.00035264165910937819, 0.00018893653624492572, -0.0013465396105566923, -0.00067415983481916109, 0.00088184347636455706, -0.00021803935170046135, 0.0013941136085151675, 0.00015325210947353521, -0.00018074466448023753, -0.00013064810740530283, -0.00088404813147193232, -0.00083187821831002076, -0.00076602506979669429, 0.00031462813268404502, 0.00012529072202864335, -0.0017743519194385543, -0.0016359143903656992, 0.0031172366171195788, -0.0002266534253115789, -4.0626713065139189e-05, 0.00017660513500767012, 0.00030166624732342701, -0.001130667037473622, 0.0005763391120551329, 0.00024053132314339577, -0.0001000301141719238, 2.5624288040611745e-06, 0.0040371800106427744, 0.0017635906368621292, 0.0018880273536939656, -0.00019252927843740826, 0.00033366385754051065, 0.0002153734211050473, -0.00096430103344323937, -0.00056732459850899434, 0.00092555665620154288]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999777
Pold_max = 1.9998079
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998079
den_err = 1.9991671
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999848
Pold_max = 1.9999777
den_err = 1.9999273
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999345
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999848
Pold_max = 1.9999848
den_err = 1.9999336
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999338
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999848
Pold_max = 1.9999848
den_err = 1.9999339
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999536
Pold_max = 1.9999998
den_err = 0.39998678
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9992313
Pold_max = 1.7506741
den_err = 0.31998248
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.7094013
Pold_max = 1.6167278
den_err = 0.25584140
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6422671
Pold_max = 1.4851301
den_err = 0.15206560
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6023638
Pold_max = 1.4014944
den_err = 0.12471628
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5751605
Pold_max = 1.3387955
den_err = 0.10230945
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5566226
Pold_max = 1.3329511
den_err = 0.083080837
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5439591
Pold_max = 1.3813930
den_err = 0.067150519
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5352567
Pold_max = 1.4164389
den_err = 0.054139139
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5292337
Pold_max = 1.4419430
den_err = 0.043585560
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5250369
Pold_max = 1.4606057
den_err = 0.035057430
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5220954
Pold_max = 1.4743313
den_err = 0.028180649
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5200243
Pold_max = 1.4844724
den_err = 0.022642432
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5185613
Pold_max = 1.4919970
den_err = 0.018185654
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5175258
Pold_max = 1.4976025
den_err = 0.014600863
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5167923
Pold_max = 1.5017942
den_err = 0.011718327
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5162728
Pold_max = 1.5049406
den_err = 0.0094009317
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5159054
Pold_max = 1.5073109
den_err = 0.0075381252
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5156460
Pold_max = 1.5091033
den_err = 0.0060408790
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5154634
Pold_max = 1.5104637
den_err = 0.0048375543
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5153352
Pold_max = 1.5115002
den_err = 0.0038705341
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5152453
Pold_max = 1.5122928
den_err = 0.0030934930
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5151823
Pold_max = 1.5129013
den_err = 0.0024697245
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5151380
Pold_max = 1.5133701
den_err = 0.0020694484
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5151065
Pold_max = 1.5137326
den_err = 0.0018484532
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5150836
Pold_max = 1.5140136
den_err = 0.0016531004
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5150664
Pold_max = 1.5142322
den_err = 0.0014803397
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5150529
Pold_max = 1.5144025
den_err = 0.0013274258
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5150415
Pold_max = 1.5145353
den_err = 0.0011919195
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5150314
Pold_max = 1.5146388
den_err = 0.0010716727
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5150219
Pold_max = 1.5147193
den_err = 0.00096480468
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5150126
Pold_max = 1.5147818
den_err = 0.00086967502
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5150031
Pold_max = 1.5148298
den_err = 0.00078485637
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5149934
Pold_max = 1.5148663
den_err = 0.00070910804
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5149835
Pold_max = 1.5148937
den_err = 0.00064135187
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5149732
Pold_max = 1.5149136
den_err = 0.00058065051
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5149627
Pold_max = 1.5149276
den_err = 0.00052618821
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5149520
Pold_max = 1.5149367
den_err = 0.00047725407
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5149411
Pold_max = 1.5149419
den_err = 0.00043322752
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5149300
Pold_max = 1.5149439
den_err = 0.00039356582
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5149190
Pold_max = 1.5149434
den_err = 0.00035779331
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5149079
Pold_max = 1.5149407
den_err = 0.00032549228
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5148969
Pold_max = 1.5149363
den_err = 0.00029629507
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5148861
Pold_max = 1.5149307
den_err = 0.00026987739
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5148754
Pold_max = 1.5149239
den_err = 0.00024595259
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5148649
Pold_max = 1.5149164
den_err = 0.00022426677
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5148547
Pold_max = 1.5149082
den_err = 0.00020459458
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5148447
Pold_max = 1.5148995
den_err = 0.00018673561
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5148350
Pold_max = 1.5148906
den_err = 0.00017051132
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5148257
Pold_max = 1.5148814
den_err = 0.00015576236
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5148166
Pold_max = 1.5148721
den_err = 0.00014234626
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5148079
Pold_max = 1.5148628
den_err = 0.00013013548
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5147995
Pold_max = 1.5148536
den_err = 0.00011901564
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5147914
Pold_max = 1.5148444
den_err = 0.00010888405
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5147837
Pold_max = 1.5148355
den_err = 9.9648352e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5147764
Pold_max = 1.5148266
den_err = 9.3154054e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5147693
Pold_max = 1.5148181
den_err = 8.7464670e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5147626
Pold_max = 1.5148097
den_err = 8.2112056e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5147562
Pold_max = 1.5148016
den_err = 7.7078398e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5147501
Pold_max = 1.5147938
den_err = 7.2346417e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5147444
Pold_max = 1.5147863
den_err = 6.7899437e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5147389
Pold_max = 1.5147791
den_err = 6.3721433e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5147337
Pold_max = 1.5147721
den_err = 5.9797060e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5147288
Pold_max = 1.5147655
den_err = 5.6111667e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5147241
Pold_max = 1.5147591
den_err = 5.2651305e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5147197
Pold_max = 1.5147531
den_err = 4.9402716e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5147156
Pold_max = 1.5147473
den_err = 4.6353330e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5147117
Pold_max = 1.5147418
den_err = 4.3491240e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5147080
Pold_max = 1.5147365
den_err = 4.0805190e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5147045
Pold_max = 1.5147316
den_err = 3.8284548e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5147012
Pold_max = 1.5147268
den_err = 3.5919280e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5146981
Pold_max = 1.5147224
den_err = 3.3699930e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5146952
Pold_max = 1.5147181
den_err = 3.1617589e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5146925
Pold_max = 1.5147141
den_err = 2.9663869e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5146899
Pold_max = 1.5147104
den_err = 2.7830881e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5146875
Pold_max = 1.5147068
den_err = 2.6111204e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5146853
Pold_max = 1.5147034
den_err = 2.4497862e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5146831
Pold_max = 1.5147002
den_err = 2.2984301e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5146812
Pold_max = 1.5146972
den_err = 2.1564364e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5146793
Pold_max = 1.5146944
den_err = 2.0232268e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5146775
Pold_max = 1.5146918
den_err = 1.8982583e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5146759
Pold_max = 1.5146893
den_err = 1.7810213e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5146744
Pold_max = 1.5146869
den_err = 1.6710373e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5146729
Pold_max = 1.5146847
den_err = 1.5678574e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5146716
Pold_max = 1.5146826
den_err = 1.4710603e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5146703
Pold_max = 1.5146807
den_err = 1.3802506e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.5146691
Pold_max = 1.5146789
den_err = 1.2950576e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.5146680
Pold_max = 1.5146772
den_err = 1.2151332e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.5146670
Pold_max = 1.5146756
den_err = 1.1401511e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.5146660
Pold_max = 1.5146740
den_err = 1.0698051e-05
Using constant lamb_min = 0.20000000
===============Iteration# 97 =====================
Pmax = 1.5146651
Pold_max = 1.5146726
den_err = 1.0038081e-05
Using constant lamb_min = 0.20000000
===============Iteration# 98 =====================
Pmax = 1.5146643
Pold_max = 1.5146713
den_err = 9.4189047e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9110000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Derivative couplings computations for all atoms, time = 3.7130000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -503.70252
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Excited states energies and forces, time = 3.3380000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -503.96441
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.269
actual force: n=  0 MOL[i].f[n]=  0.09511439117
all forces: n= 

s=  0 force(s,n)=  (0.09511439117-0j)
s=  1 force(s,n)=  (0.0952334974358-0j)
actual force: n=  1 MOL[i].f[n]=  0.0108241381172
all forces: n= 

s=  0 force(s,n)=  (0.0108241381172-0j)
s=  1 force(s,n)=  (0.018921466481-0j)
actual force: n=  2 MOL[i].f[n]=  -0.085187030853
all forces: n= 

s=  0 force(s,n)=  (-0.085187030853-0j)
s=  1 force(s,n)=  (-0.053833929153-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0558877552658
all forces: n= 

s=  0 force(s,n)=  (-0.0558877552658-0j)
s=  1 force(s,n)=  (-0.0349141636223-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0124245605985
all forces: n= 

s=  0 force(s,n)=  (-0.0124245605985-0j)
s=  1 force(s,n)=  (-0.0137353018981-0j)
actual force: n=  5 MOL[i].f[n]=  0.0396250329496
all forces: n= 

s=  0 force(s,n)=  (0.0396250329496-0j)
s=  1 force(s,n)=  (0.038086893772-0j)
actual force: n=  6 MOL[i].f[n]=  0.0872320647886
all forces: n= 

s=  0 force(s,n)=  (0.0872320647886-0j)
s=  1 force(s,n)=  (0.0447548369947-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0548132061032
all forces: n= 

s=  0 force(s,n)=  (-0.0548132061032-0j)
s=  1 force(s,n)=  (-0.015654813179-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0579442018654
all forces: n= 

s=  0 force(s,n)=  (-0.0579442018654-0j)
s=  1 force(s,n)=  (-0.0157022187915-0j)
actual force: n=  9 MOL[i].f[n]=  0.0540720863853
all forces: n= 

s=  0 force(s,n)=  (0.0540720863853-0j)
s=  1 force(s,n)=  (0.0501566436925-0j)
actual force: n=  10 MOL[i].f[n]=  0.00981470493819
all forces: n= 

s=  0 force(s,n)=  (0.00981470493819-0j)
s=  1 force(s,n)=  (-0.0230819713026-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0269985457538
all forces: n= 

s=  0 force(s,n)=  (-0.0269985457538-0j)
s=  1 force(s,n)=  (-0.0781479028311-0j)
actual force: n=  12 MOL[i].f[n]=  -0.111713485186
all forces: n= 

s=  0 force(s,n)=  (-0.111713485186-0j)
s=  1 force(s,n)=  (-0.131206014586-0j)
actual force: n=  13 MOL[i].f[n]=  0.0102379803956
all forces: n= 

s=  0 force(s,n)=  (0.0102379803956-0j)
s=  1 force(s,n)=  (0.00142251949163-0j)
actual force: n=  14 MOL[i].f[n]=  0.12806904541
all forces: n= 

s=  0 force(s,n)=  (0.12806904541-0j)
s=  1 force(s,n)=  (0.138100723692-0j)
actual force: n=  15 MOL[i].f[n]=  0.0360785660811
all forces: n= 

s=  0 force(s,n)=  (0.0360785660811-0j)
s=  1 force(s,n)=  (0.0472152527484-0j)
actual force: n=  16 MOL[i].f[n]=  0.0337165758579
all forces: n= 

s=  0 force(s,n)=  (0.0337165758579-0j)
s=  1 force(s,n)=  (0.0319918956671-0j)
actual force: n=  17 MOL[i].f[n]=  0.0980071410737
all forces: n= 

s=  0 force(s,n)=  (0.0980071410737-0j)
s=  1 force(s,n)=  (0.0718537940055-0j)
actual force: n=  18 MOL[i].f[n]=  -0.146712148954
all forces: n= 

s=  0 force(s,n)=  (-0.146712148954-0j)
s=  1 force(s,n)=  (-0.146542811645-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0327598503759
all forces: n= 

s=  0 force(s,n)=  (-0.0327598503759-0j)
s=  1 force(s,n)=  (-0.0322509054101-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00643223085992
all forces: n= 

s=  0 force(s,n)=  (-0.00643223085992-0j)
s=  1 force(s,n)=  (-0.00588868242339-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0347227571086
all forces: n= 

s=  0 force(s,n)=  (-0.0347227571086-0j)
s=  1 force(s,n)=  (-0.0353137822797-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0313354665602
all forces: n= 

s=  0 force(s,n)=  (-0.0313354665602-0j)
s=  1 force(s,n)=  (-0.0320193506018-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0650538329752
all forces: n= 

s=  0 force(s,n)=  (-0.0650538329752-0j)
s=  1 force(s,n)=  (-0.0638899257893-0j)
actual force: n=  24 MOL[i].f[n]=  0.0661779806463
all forces: n= 

s=  0 force(s,n)=  (0.0661779806463-0j)
s=  1 force(s,n)=  (0.0668053049128-0j)
actual force: n=  25 MOL[i].f[n]=  0.0531977359359
all forces: n= 

s=  0 force(s,n)=  (0.0531977359359-0j)
s=  1 force(s,n)=  (0.0511143358675-0j)
actual force: n=  26 MOL[i].f[n]=  0.0038695206477
all forces: n= 

s=  0 force(s,n)=  (0.0038695206477-0j)
s=  1 force(s,n)=  (0.00534158041969-0j)
actual force: n=  27 MOL[i].f[n]=  0.00610880010275
all forces: n= 

s=  0 force(s,n)=  (0.00610880010275-0j)
s=  1 force(s,n)=  (0.00598254157297-0j)
actual force: n=  28 MOL[i].f[n]=  0.0134511829295
all forces: n= 

s=  0 force(s,n)=  (0.0134511829295-0j)
s=  1 force(s,n)=  (0.0126167204556-0j)
actual force: n=  29 MOL[i].f[n]=  0.00251595538777
all forces: n= 

s=  0 force(s,n)=  (0.00251595538777-0j)
s=  1 force(s,n)=  (0.0026941163604-0j)
actual force: n=  30 MOL[i].f[n]=  0.00046111910238
all forces: n= 

s=  0 force(s,n)=  (0.00046111910238-0j)
s=  1 force(s,n)=  (0.000365689786463-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00598093079252
all forces: n= 

s=  0 force(s,n)=  (-0.00598093079252-0j)
s=  1 force(s,n)=  (-0.00451819836118-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0055647539935
all forces: n= 

s=  0 force(s,n)=  (-0.0055647539935-0j)
s=  1 force(s,n)=  (-0.00663582380693-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0214668316819
all forces: n= 

s=  0 force(s,n)=  (-0.0214668316819-0j)
s=  1 force(s,n)=  (0.0774621110805-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0091239504286
all forces: n= 

s=  0 force(s,n)=  (-0.0091239504286-0j)
s=  1 force(s,n)=  (-0.0356720273137-0j)
actual force: n=  35 MOL[i].f[n]=  0.00169831322256
all forces: n= 

s=  0 force(s,n)=  (0.00169831322256-0j)
s=  1 force(s,n)=  (0.0845584377465-0j)
actual force: n=  36 MOL[i].f[n]=  0.0121719878046
all forces: n= 

s=  0 force(s,n)=  (0.0121719878046-0j)
s=  1 force(s,n)=  (-0.00160113442659-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0046804303586
all forces: n= 

s=  0 force(s,n)=  (-0.0046804303586-0j)
s=  1 force(s,n)=  (-0.00923635834644-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0047015727406
all forces: n= 

s=  0 force(s,n)=  (-0.0047015727406-0j)
s=  1 force(s,n)=  (-0.0073810534861-0j)
actual force: n=  39 MOL[i].f[n]=  0.145031004489
all forces: n= 

s=  0 force(s,n)=  (0.145031004489-0j)
s=  1 force(s,n)=  (0.037402754937-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0717944971645
all forces: n= 

s=  0 force(s,n)=  (-0.0717944971645-0j)
s=  1 force(s,n)=  (-0.0448161750999-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0958644413161
all forces: n= 

s=  0 force(s,n)=  (-0.0958644413161-0j)
s=  1 force(s,n)=  (-0.158735974781-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0802339775711
all forces: n= 

s=  0 force(s,n)=  (-0.0802339775711-0j)
s=  1 force(s,n)=  (-0.070065900118-0j)
actual force: n=  43 MOL[i].f[n]=  0.0925033588892
all forces: n= 

s=  0 force(s,n)=  (0.0925033588892-0j)
s=  1 force(s,n)=  (0.0947092870412-0j)
actual force: n=  44 MOL[i].f[n]=  0.0350872623177
all forces: n= 

s=  0 force(s,n)=  (0.0350872623177-0j)
s=  1 force(s,n)=  (0.037230728268-0j)
actual force: n=  45 MOL[i].f[n]=  -0.06271611557
all forces: n= 

s=  0 force(s,n)=  (-0.06271611557-0j)
s=  1 force(s,n)=  (-0.0228736214008-0j)
actual force: n=  46 MOL[i].f[n]=  0.0788041113452
all forces: n= 

s=  0 force(s,n)=  (0.0788041113452-0j)
s=  1 force(s,n)=  (0.0582544837822-0j)
actual force: n=  47 MOL[i].f[n]=  0.172775122596
all forces: n= 

s=  0 force(s,n)=  (0.172775122596-0j)
s=  1 force(s,n)=  (0.118929894337-0j)
actual force: n=  48 MOL[i].f[n]=  0.0530980897475
all forces: n= 

s=  0 force(s,n)=  (0.0530980897475-0j)
s=  1 force(s,n)=  (0.0364206282095-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0302590071086
all forces: n= 

s=  0 force(s,n)=  (-0.0302590071086-0j)
s=  1 force(s,n)=  (-0.0200306693481-0j)
actual force: n=  50 MOL[i].f[n]=  0.0883015662702
all forces: n= 

s=  0 force(s,n)=  (0.0883015662702-0j)
s=  1 force(s,n)=  (0.090605721051-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0996683822124
all forces: n= 

s=  0 force(s,n)=  (-0.0996683822124-0j)
s=  1 force(s,n)=  (-0.0851589677969-0j)
actual force: n=  52 MOL[i].f[n]=  0.000760703248603
all forces: n= 

s=  0 force(s,n)=  (0.000760703248603-0j)
s=  1 force(s,n)=  (0.00578471390184-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0123230748332
all forces: n= 

s=  0 force(s,n)=  (-0.0123230748332-0j)
s=  1 force(s,n)=  (0.0255623111852-0j)
actual force: n=  54 MOL[i].f[n]=  0.0257635271892
all forces: n= 

s=  0 force(s,n)=  (0.0257635271892-0j)
s=  1 force(s,n)=  (0.0239350807651-0j)
actual force: n=  55 MOL[i].f[n]=  0.00351801859618
all forces: n= 

s=  0 force(s,n)=  (0.00351801859618-0j)
s=  1 force(s,n)=  (-0.00411903753766-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0056261641226
all forces: n= 

s=  0 force(s,n)=  (-0.0056261641226-0j)
s=  1 force(s,n)=  (-0.0428676987477-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0454600662145
all forces: n= 

s=  0 force(s,n)=  (-0.0454600662145-0j)
s=  1 force(s,n)=  (-0.0431320163152-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00712969687527
all forces: n= 

s=  0 force(s,n)=  (-0.00712969687527-0j)
s=  1 force(s,n)=  (-0.00802635330814-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0164639553066
all forces: n= 

s=  0 force(s,n)=  (-0.0164639553066-0j)
s=  1 force(s,n)=  (-0.0175197947179-0j)
actual force: n=  60 MOL[i].f[n]=  0.0902831405195
all forces: n= 

s=  0 force(s,n)=  (0.0902831405195-0j)
s=  1 force(s,n)=  (0.0882127213231-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0314560626336
all forces: n= 

s=  0 force(s,n)=  (-0.0314560626336-0j)
s=  1 force(s,n)=  (-0.0274036266879-0j)
actual force: n=  62 MOL[i].f[n]=  -0.089228865657
all forces: n= 

s=  0 force(s,n)=  (-0.089228865657-0j)
s=  1 force(s,n)=  (-0.0918460707859-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0658956959763
all forces: n= 

s=  0 force(s,n)=  (-0.0658956959763-0j)
s=  1 force(s,n)=  (-0.0663840913872-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0266797386451
all forces: n= 

s=  0 force(s,n)=  (-0.0266797386451-0j)
s=  1 force(s,n)=  (-0.0223289510309-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0286925102814
all forces: n= 

s=  0 force(s,n)=  (-0.0286925102814-0j)
s=  1 force(s,n)=  (-0.031197441266-0j)
actual force: n=  66 MOL[i].f[n]=  0.027904802814
all forces: n= 

s=  0 force(s,n)=  (0.027904802814-0j)
s=  1 force(s,n)=  (0.0384027436466-0j)
actual force: n=  67 MOL[i].f[n]=  0.0108377988987
all forces: n= 

s=  0 force(s,n)=  (0.0108377988987-0j)
s=  1 force(s,n)=  (0.017192804894-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0653219435869
all forces: n= 

s=  0 force(s,n)=  (-0.0653219435869-0j)
s=  1 force(s,n)=  (-0.0347646484145-0j)
actual force: n=  69 MOL[i].f[n]=  0.0364504412463
all forces: n= 

s=  0 force(s,n)=  (0.0364504412463-0j)
s=  1 force(s,n)=  (0.0371220175264-0j)
actual force: n=  70 MOL[i].f[n]=  0.0168270343369
all forces: n= 

s=  0 force(s,n)=  (0.0168270343369-0j)
s=  1 force(s,n)=  (0.0148909997305-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0146017315266
all forces: n= 

s=  0 force(s,n)=  (-0.0146017315266-0j)
s=  1 force(s,n)=  (-0.0145419286263-0j)
actual force: n=  72 MOL[i].f[n]=  0.00358380999884
all forces: n= 

s=  0 force(s,n)=  (0.00358380999884-0j)
s=  1 force(s,n)=  (0.00326140106078-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0105921747313
all forces: n= 

s=  0 force(s,n)=  (-0.0105921747313-0j)
s=  1 force(s,n)=  (-0.0100790150247-0j)
actual force: n=  74 MOL[i].f[n]=  0.00199841569399
all forces: n= 

s=  0 force(s,n)=  (0.00199841569399-0j)
s=  1 force(s,n)=  (0.00201190778987-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0150545963446
all forces: n= 

s=  0 force(s,n)=  (-0.0150545963446-0j)
s=  1 force(s,n)=  (-0.015540722115-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00546377111327
all forces: n= 

s=  0 force(s,n)=  (-0.00546377111327-0j)
s=  1 force(s,n)=  (-0.00392647286244-0j)
actual force: n=  77 MOL[i].f[n]=  0.00805748010293
all forces: n= 

s=  0 force(s,n)=  (0.00805748010293-0j)
s=  1 force(s,n)=  (0.00797698499371-0j)
half  5.08886747549 -9.72583764273 -0.0558877552658 -113.542140388
end  5.08886747549 -10.2847151954 -0.0558877552658 0.193327064849
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.08886747549 -10.2847151954 -0.0558877552658
n= 0 D(0,1,n)=  0.672116712625
n= 1 D(0,1,n)=  -4.49671086003
n= 2 D(0,1,n)=  -1.72803684752
n= 3 D(0,1,n)=  0.754953210458
n= 4 D(0,1,n)=  3.6145445126
n= 5 D(0,1,n)=  11.5121753998
n= 6 D(0,1,n)=  -2.55599119844
n= 7 D(0,1,n)=  -16.2251204332
n= 8 D(0,1,n)=  -8.21514235325
n= 9 D(0,1,n)=  -0.401212986609
n= 10 D(0,1,n)=  18.2114608
n= 11 D(0,1,n)=  19.8273330172
n= 12 D(0,1,n)=  0.483994836205
n= 13 D(0,1,n)=  -1.49617757121
n= 14 D(0,1,n)=  -15.8163856507
n= 15 D(0,1,n)=  5.48905451083
n= 16 D(0,1,n)=  -7.22312220805
n= 17 D(0,1,n)=  -9.64530334845
n= 18 D(0,1,n)=  -0.295298805612
n= 19 D(0,1,n)=  -0.109191688878
n= 20 D(0,1,n)=  0.236633461103
n= 21 D(0,1,n)=  -1.35029209457
n= 22 D(0,1,n)=  -2.03957154843
n= 23 D(0,1,n)=  -2.67376913433
n= 24 D(0,1,n)=  -0.76799102265
n= 25 D(0,1,n)=  0.00131863229389
n= 26 D(0,1,n)=  0.340101971392
n= 27 D(0,1,n)=  2.20296246111
n= 28 D(0,1,n)=  4.47103516451
n= 29 D(0,1,n)=  2.60550238097
n= 30 D(0,1,n)=  -2.91693862705
n= 31 D(0,1,n)=  3.441134458
n= 32 D(0,1,n)=  3.50543435534
n= 33 D(0,1,n)=  -2.60179072082
n= 34 D(0,1,n)=  8.94526386486
n= 35 D(0,1,n)=  -1.36674672356
n= 36 D(0,1,n)=  0.766541088923
n= 37 D(0,1,n)=  -6.01513116678
n= 38 D(0,1,n)=  -1.55770501393
n= 39 D(0,1,n)=  10.0409691144
n= 40 D(0,1,n)=  -2.52628464832
n= 41 D(0,1,n)=  3.53971766234
n= 42 D(0,1,n)=  -0.00103765139556
n= 43 D(0,1,n)=  0.528504653984
n= 44 D(0,1,n)=  0.407459949184
n= 45 D(0,1,n)=  -11.8620498072
n= 46 D(0,1,n)=  3.51249456902
n= 47 D(0,1,n)=  2.01687442822
n= 48 D(0,1,n)=  13.2079309618
n= 49 D(0,1,n)=  -6.48252083839
n= 50 D(0,1,n)=  -5.35774711925
n= 51 D(0,1,n)=  -0.444048583058
n= 52 D(0,1,n)=  0.400718624692
n= 53 D(0,1,n)=  -2.01303306531
n= 54 D(0,1,n)=  -12.0728784154
n= 55 D(0,1,n)=  -6.92679146902
n= 56 D(0,1,n)=  13.7894748408
n= 57 D(0,1,n)=  -2.52557703936
n= 58 D(0,1,n)=  5.47206956474
n= 59 D(0,1,n)=  -4.62196348293
n= 60 D(0,1,n)=  -2.70075016521
n= 61 D(0,1,n)=  -2.28415820708
n= 62 D(0,1,n)=  -2.55454055898
n= 63 D(0,1,n)=  -0.198541707496
n= 64 D(0,1,n)=  0.0338696816072
n= 65 D(0,1,n)=  0.100900068354
n= 66 D(0,1,n)=  -5.29690016282
n= 67 D(0,1,n)=  0.928943085851
n= 68 D(0,1,n)=  -3.9020439339
n= 69 D(0,1,n)=  13.604693829
n= 70 D(0,1,n)=  5.98116167338
n= 71 D(0,1,n)=  1.19367605732
n= 72 D(0,1,n)=  0.385719698974
n= 73 D(0,1,n)=  0.281954246776
n= 74 D(0,1,n)=  0.394956172124
n= 75 D(0,1,n)=  -1.6176374367
n= 76 D(0,1,n)=  0.000307107101059
n= 77 D(0,1,n)=  -0.0178225319147
v=  [-8.5963578615106474e-05, -9.1904909779786737e-05, -0.00037650466290299871, -0.00049526910028663826, 0.00031751033242918646, -5.9578094143398051e-05, 0.00037065429096821777, -0.0005823614704147899, 0.00055925464341345502, -0.00027094393092523983, 0.00051859301688906699, 0.00068017101185635653, 0.00016543794584899098, -0.00019421241065294365, 0.00060494575155441361, 8.8250896917148534e-05, 9.8701571263599158e-06, -0.00042064456259606703, 0.001053785356688738, 0.000149880763278512, 0.00032833142403863332, -0.00081599773829258533, -0.00026149530069277633, -0.0018421048763776337, -0.0018808099266919252, -0.0016031024787332643, -0.0004383149971252484, 0.00076107836912735357, 0.00054877333747683599, 0.0006490058962986163, -7.066647577208345e-05, -0.00037020447954034933, 0.00051203196415413905, 3.1830079101656647e-05, -0.00091880429063236145, -0.00077159350256757729, 1.7892791621800142e-05, 0.0042988948546639439, 0.0015922067900273906, 0.00034711825212147554, 0.00046417415468263246, 0.00021645343275314912, -0.000520710301126039, 0.0011958414942178407, -0.00096461252365219268, -0.00073144961847954656, 0.00095382928813692047, -6.0213100736760467e-05, 0.0014426175384343568, 0.00012561117611417389, -0.00010008313781342464, -0.00022169296888676745, -0.00088335324588875957, -0.00084313507445951631, -0.00074249065785833579, 0.00031784176481761307, 0.00012015134561012577, -0.0022691876379550982, -0.0017135215953229485, 0.0029380254141413106, -0.00014418177442035801, -6.936113015564443e-05, 9.5096540872227213e-05, -0.00041561260378373903, -0.0014210776932790617, 0.0002640193086883243, 0.00026602174297841297, -9.0130024719388963e-05, -5.7107721082533535e-05, 0.0044339453870781724, 0.0019467539782286722, 0.0017290865752650709, -0.00015351927815639488, 0.00021836736041126468, 0.00023712630331966631, -0.0011281712742825011, -0.00062679809535537109, 0.0010132628407318056]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999790
Pold_max = 1.9999354
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9999354
den_err = 1.9973873
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999859
Pold_max = 1.9999790
den_err = 1.9999339
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999408
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999858
Pold_max = 1.9999859
den_err = 1.9999362
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999361
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999858
Pold_max = 1.9999858
den_err = 1.9999361
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999562
Pold_max = 1.9999998
den_err = 0.39998722
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9992668
Pold_max = 1.7531530
den_err = 0.31998385
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.7104980
Pold_max = 1.6173943
den_err = 0.25584862
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6423515
Pold_max = 1.4849908
den_err = 0.15222237
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6019085
Pold_max = 1.4013307
den_err = 0.12672820
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5744697
Pold_max = 1.3385815
den_err = 0.10446773
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5558498
Pold_max = 1.3349683
den_err = 0.085032106
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5431848
Pold_max = 1.3815399
den_err = 0.068826207
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5345223
Pold_max = 1.4164019
den_err = 0.055548512
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5285596
Pold_max = 1.4417585
den_err = 0.044760070
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5244317
Pold_max = 1.4603112
den_err = 0.036032408
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5215612
Pold_max = 1.4739609
den_err = 0.028989064
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5195596
Pold_max = 1.4840551
den_err = 0.023313020
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5181625
Pold_max = 1.4915563
den_err = 0.018742679
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5171885
Pold_max = 1.4971570
den_err = 0.015064484
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5165116
Pold_max = 1.5013581
den_err = 0.012105149
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5160439
Pold_max = 1.5045242
den_err = 0.0097245671
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5157236
Pold_max = 1.5069216
den_err = 0.0078097037
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5155070
Pold_max = 1.5087461
den_err = 0.0062694934
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5153630
Pold_max = 1.5101416
den_err = 0.0050306324
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5152698
Pold_max = 1.5112147
den_err = 0.0040341469
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5152114
Pold_max = 1.5120443
den_err = 0.0032326079
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5151769
Pold_max = 1.5126894
den_err = 0.0025878782
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5151583
Pold_max = 1.5131938
den_err = 0.0021406399
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5151501
Pold_max = 1.5135904
den_err = 0.0019133007
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5151482
Pold_max = 1.5139040
den_err = 0.0017122500
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5151500
Pold_max = 1.5141532
den_err = 0.0015343591
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5151537
Pold_max = 1.5143522
den_err = 0.0013768153
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5151579
Pold_max = 1.5145118
den_err = 0.0012371211
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5151619
Pold_max = 1.5146402
den_err = 0.0011130781
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5151652
Pold_max = 1.5147437
den_err = 0.0010027620
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5151674
Pold_max = 1.5148274
den_err = 0.00090449470
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5151685
Pold_max = 1.5148949
den_err = 0.00081681623
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5151684
Pold_max = 1.5149494
den_err = 0.00073845734
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5151671
Pold_max = 1.5149933
den_err = 0.00066831497
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5151647
Pold_max = 1.5150283
den_err = 0.00060542989
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5151613
Pold_max = 1.5150560
den_err = 0.00054896708
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5151571
Pold_max = 1.5150778
den_err = 0.00049819859
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5151520
Pold_max = 1.5150945
den_err = 0.00045248872
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5151464
Pold_max = 1.5151070
den_err = 0.00041128125
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5151402
Pold_max = 1.5151160
den_err = 0.00037408846
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5151335
Pold_max = 1.5151221
den_err = 0.00034048180
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5151266
Pold_max = 1.5151257
den_err = 0.00031008387
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5151193
Pold_max = 1.5151273
den_err = 0.00028256158
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5151120
Pold_max = 1.5151271
den_err = 0.00025762030
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5151045
Pold_max = 1.5151256
den_err = 0.00023499891
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5150969
Pold_max = 1.5151228
den_err = 0.00021446547
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5150894
Pold_max = 1.5151192
den_err = 0.00019581356
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5150820
Pold_max = 1.5151147
den_err = 0.00017885918
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5150746
Pold_max = 1.5151097
den_err = 0.00016343795
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5150674
Pold_max = 1.5151041
den_err = 0.00014940282
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5150603
Pold_max = 1.5150982
den_err = 0.00013662203
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5150534
Pold_max = 1.5150921
den_err = 0.00012497733
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5150467
Pold_max = 1.5150857
den_err = 0.00011436249
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5150402
Pold_max = 1.5150792
den_err = 0.00010468188
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5150339
Pold_max = 1.5150727
den_err = 9.5849398e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5150279
Pold_max = 1.5150662
den_err = 8.7787357e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5150220
Pold_max = 1.5150598
den_err = 8.0425640e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5150165
Pold_max = 1.5150534
den_err = 7.3700878e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5150111
Pold_max = 1.5150471
den_err = 6.8364419e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5150060
Pold_max = 1.5150410
den_err = 6.4117139e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5150011
Pold_max = 1.5150350
den_err = 6.0128501e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5149964
Pold_max = 1.5150292
den_err = 5.6383721e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5149919
Pold_max = 1.5150236
den_err = 5.2868683e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5149877
Pold_max = 1.5150181
den_err = 4.9569938e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5149837
Pold_max = 1.5150129
den_err = 4.6474707e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5149798
Pold_max = 1.5150079
den_err = 4.3570865e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5149762
Pold_max = 1.5150030
den_err = 4.0846930e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5149728
Pold_max = 1.5149984
den_err = 3.8292043e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5149695
Pold_max = 1.5149940
den_err = 3.5895945e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5149664
Pold_max = 1.5149897
den_err = 3.3648958e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5149635
Pold_max = 1.5149857
den_err = 3.1541957e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5149608
Pold_max = 1.5149818
den_err = 2.9566347e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5149582
Pold_max = 1.5149782
den_err = 2.7714034e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5149557
Pold_max = 1.5149747
den_err = 2.5977408e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5149534
Pold_max = 1.5149714
den_err = 2.4349310e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5149512
Pold_max = 1.5149683
den_err = 2.2823011e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5149492
Pold_max = 1.5149653
den_err = 2.1392190e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5149473
Pold_max = 1.5149625
den_err = 2.0050910e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5149454
Pold_max = 1.5149598
den_err = 1.8793596e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5149437
Pold_max = 1.5149573
den_err = 1.7615016e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5149421
Pold_max = 1.5149549
den_err = 1.6510257e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5149406
Pold_max = 1.5149527
den_err = 1.5474710e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5149392
Pold_max = 1.5149506
den_err = 1.4504053e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5149378
Pold_max = 1.5149486
den_err = 1.3594229e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5149366
Pold_max = 1.5149467
den_err = 1.2741433e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.5149354
Pold_max = 1.5149449
den_err = 1.1942098e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.5149343
Pold_max = 1.5149433
den_err = 1.1192878e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.5149333
Pold_max = 1.5149417
den_err = 1.0490635e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.5149323
Pold_max = 1.5149402
den_err = 9.8324281e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9270000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7290000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -503.95070
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3220000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -504.22297
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.301
actual force: n=  0 MOL[i].f[n]=  0.0935269231594
all forces: n= 

s=  0 force(s,n)=  (0.0935269231594-0j)
s=  1 force(s,n)=  (0.0949540621176-0j)
actual force: n=  1 MOL[i].f[n]=  0.0158607176492
all forces: n= 

s=  0 force(s,n)=  (0.0158607176492-0j)
s=  1 force(s,n)=  (0.0253669671555-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0744728238814
all forces: n= 

s=  0 force(s,n)=  (-0.0744728238814-0j)
s=  1 force(s,n)=  (-0.0405032334708-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0424540440871
all forces: n= 

s=  0 force(s,n)=  (-0.0424540440871-0j)
s=  1 force(s,n)=  (-0.0238375699189-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0222995092179
all forces: n= 

s=  0 force(s,n)=  (-0.0222995092179-0j)
s=  1 force(s,n)=  (-0.0238625043204-0j)
actual force: n=  5 MOL[i].f[n]=  0.0152112288563
all forces: n= 

s=  0 force(s,n)=  (0.0152112288563-0j)
s=  1 force(s,n)=  (0.0139152742231-0j)
actual force: n=  6 MOL[i].f[n]=  0.085809837283
all forces: n= 

s=  0 force(s,n)=  (0.085809837283-0j)
s=  1 force(s,n)=  (0.0452757883526-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0471522235021
all forces: n= 

s=  0 force(s,n)=  (-0.0471522235021-0j)
s=  1 force(s,n)=  (-0.00862388640706-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0638372427417
all forces: n= 

s=  0 force(s,n)=  (-0.0638372427417-0j)
s=  1 force(s,n)=  (-0.0140213471177-0j)
actual force: n=  9 MOL[i].f[n]=  0.0393557947005
all forces: n= 

s=  0 force(s,n)=  (0.0393557947005-0j)
s=  1 force(s,n)=  (0.032383471178-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0157778052739
all forces: n= 

s=  0 force(s,n)=  (-0.0157778052739-0j)
s=  1 force(s,n)=  (-0.0494762727807-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0438820841691
all forces: n= 

s=  0 force(s,n)=  (-0.0438820841691-0j)
s=  1 force(s,n)=  (-0.0995423943914-0j)
actual force: n=  12 MOL[i].f[n]=  -0.115631602255
all forces: n= 

s=  0 force(s,n)=  (-0.115631602255-0j)
s=  1 force(s,n)=  (-0.132882744678-0j)
actual force: n=  13 MOL[i].f[n]=  0.0172519674719
all forces: n= 

s=  0 force(s,n)=  (0.0172519674719-0j)
s=  1 force(s,n)=  (0.00906755199867-0j)
actual force: n=  14 MOL[i].f[n]=  0.13591821639
all forces: n= 

s=  0 force(s,n)=  (0.13591821639-0j)
s=  1 force(s,n)=  (0.145922827323-0j)
actual force: n=  15 MOL[i].f[n]=  0.0312712934907
all forces: n= 

s=  0 force(s,n)=  (0.0312712934907-0j)
s=  1 force(s,n)=  (0.0400678013165-0j)
actual force: n=  16 MOL[i].f[n]=  0.0342284802557
all forces: n= 

s=  0 force(s,n)=  (0.0342284802557-0j)
s=  1 force(s,n)=  (0.0306327794554-0j)
actual force: n=  17 MOL[i].f[n]=  0.109004876175
all forces: n= 

s=  0 force(s,n)=  (0.109004876175-0j)
s=  1 force(s,n)=  (0.0791585622732-0j)
actual force: n=  18 MOL[i].f[n]=  -0.154953066771
all forces: n= 

s=  0 force(s,n)=  (-0.154953066771-0j)
s=  1 force(s,n)=  (-0.154672986377-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0345221261527
all forces: n= 

s=  0 force(s,n)=  (-0.0345221261527-0j)
s=  1 force(s,n)=  (-0.0340950913019-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00816043625911
all forces: n= 

s=  0 force(s,n)=  (-0.00816043625911-0j)
s=  1 force(s,n)=  (-0.00748609340203-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0280666861251
all forces: n= 

s=  0 force(s,n)=  (-0.0280666861251-0j)
s=  1 force(s,n)=  (-0.0286291325527-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0223765221282
all forces: n= 

s=  0 force(s,n)=  (-0.0223765221282-0j)
s=  1 force(s,n)=  (-0.023011408272-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0467736013801
all forces: n= 

s=  0 force(s,n)=  (-0.0467736013801-0j)
s=  1 force(s,n)=  (-0.0455344205752-0j)
actual force: n=  24 MOL[i].f[n]=  0.0871947731527
all forces: n= 

s=  0 force(s,n)=  (0.0871947731527-0j)
s=  1 force(s,n)=  (0.0878650673503-0j)
actual force: n=  25 MOL[i].f[n]=  0.0687366658302
all forces: n= 

s=  0 force(s,n)=  (0.0687366658302-0j)
s=  1 force(s,n)=  (0.0659846228625-0j)
actual force: n=  26 MOL[i].f[n]=  0.00737782373484
all forces: n= 

s=  0 force(s,n)=  (0.00737782373484-0j)
s=  1 force(s,n)=  (0.00913527544383-0j)
actual force: n=  27 MOL[i].f[n]=  0.00227418396746
all forces: n= 

s=  0 force(s,n)=  (0.00227418396746-0j)
s=  1 force(s,n)=  (0.00211298357026-0j)
actual force: n=  28 MOL[i].f[n]=  0.00728810761284
all forces: n= 

s=  0 force(s,n)=  (0.00728810761284-0j)
s=  1 force(s,n)=  (0.00637926506053-0j)
actual force: n=  29 MOL[i].f[n]=  -0.00391318429262
all forces: n= 

s=  0 force(s,n)=  (-0.00391318429262-0j)
s=  1 force(s,n)=  (-0.0037840060755-0j)
actual force: n=  30 MOL[i].f[n]=  0.0079617736132
all forces: n= 

s=  0 force(s,n)=  (0.0079617736132-0j)
s=  1 force(s,n)=  (0.00782658331465-0j)
actual force: n=  31 MOL[i].f[n]=  -0.0061108719577
all forces: n= 

s=  0 force(s,n)=  (-0.0061108719577-0j)
s=  1 force(s,n)=  (-0.0045707967475-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0140763792486
all forces: n= 

s=  0 force(s,n)=  (-0.0140763792486-0j)
s=  1 force(s,n)=  (-0.0151923654218-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0559686230418
all forces: n= 

s=  0 force(s,n)=  (-0.0559686230418-0j)
s=  1 force(s,n)=  (0.046575015583-0j)
actual force: n=  34 MOL[i].f[n]=  0.0537446350773
all forces: n= 

s=  0 force(s,n)=  (0.0537446350773-0j)
s=  1 force(s,n)=  (0.0300056382809-0j)
actual force: n=  35 MOL[i].f[n]=  0.0438237700522
all forces: n= 

s=  0 force(s,n)=  (0.0438237700522-0j)
s=  1 force(s,n)=  (0.123799955639-0j)
actual force: n=  36 MOL[i].f[n]=  0.0386649537617
all forces: n= 

s=  0 force(s,n)=  (0.0386649537617-0j)
s=  1 force(s,n)=  (0.0242907915846-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0711832332932
all forces: n= 

s=  0 force(s,n)=  (-0.0711832332932-0j)
s=  1 force(s,n)=  (-0.0755388539969-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0248152242312
all forces: n= 

s=  0 force(s,n)=  (-0.0248152242312-0j)
s=  1 force(s,n)=  (-0.0264583082801-0j)
actual force: n=  39 MOL[i].f[n]=  0.132221808545
all forces: n= 

s=  0 force(s,n)=  (0.132221808545-0j)
s=  1 force(s,n)=  (0.0271658292952-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0607882193846
all forces: n= 

s=  0 force(s,n)=  (-0.0607882193846-0j)
s=  1 force(s,n)=  (-0.037173852555-0j)
actual force: n=  41 MOL[i].f[n]=  -0.101633288957
all forces: n= 

s=  0 force(s,n)=  (-0.101633288957-0j)
s=  1 force(s,n)=  (-0.1703934186-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0744530351323
all forces: n= 

s=  0 force(s,n)=  (-0.0744530351323-0j)
s=  1 force(s,n)=  (-0.0644489180928-0j)
actual force: n=  43 MOL[i].f[n]=  0.0846823181841
all forces: n= 

s=  0 force(s,n)=  (0.0846823181841-0j)
s=  1 force(s,n)=  (0.0881107715721-0j)
actual force: n=  44 MOL[i].f[n]=  0.0368713237689
all forces: n= 

s=  0 force(s,n)=  (0.0368713237689-0j)
s=  1 force(s,n)=  (0.0398493403847-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0232181655134
all forces: n= 

s=  0 force(s,n)=  (-0.0232181655134-0j)
s=  1 force(s,n)=  (0.00298317338161-0j)
actual force: n=  46 MOL[i].f[n]=  0.0684662970761
all forces: n= 

s=  0 force(s,n)=  (0.0684662970761-0j)
s=  1 force(s,n)=  (0.0562340187863-0j)
actual force: n=  47 MOL[i].f[n]=  0.15519453506
all forces: n= 

s=  0 force(s,n)=  (0.15519453506-0j)
s=  1 force(s,n)=  (0.112041113092-0j)
actual force: n=  48 MOL[i].f[n]=  -0.00643112210163
all forces: n= 

s=  0 force(s,n)=  (-0.00643112210163-0j)
s=  1 force(s,n)=  (-0.00374497856107-0j)
actual force: n=  49 MOL[i].f[n]=  -0.025784225311
all forces: n= 

s=  0 force(s,n)=  (-0.025784225311-0j)
s=  1 force(s,n)=  (-0.0170908763358-0j)
actual force: n=  50 MOL[i].f[n]=  0.140293852964
all forces: n= 

s=  0 force(s,n)=  (0.140293852964-0j)
s=  1 force(s,n)=  (0.135560344155-0j)
actual force: n=  51 MOL[i].f[n]=  -0.103315080723
all forces: n= 

s=  0 force(s,n)=  (-0.103315080723-0j)
s=  1 force(s,n)=  (-0.0810109414515-0j)
actual force: n=  52 MOL[i].f[n]=  0.0139045880038
all forces: n= 

s=  0 force(s,n)=  (0.0139045880038-0j)
s=  1 force(s,n)=  (0.0125589709932-0j)
actual force: n=  53 MOL[i].f[n]=  0.0176849842684
all forces: n= 

s=  0 force(s,n)=  (0.0176849842684-0j)
s=  1 force(s,n)=  (0.0398598914108-0j)
actual force: n=  54 MOL[i].f[n]=  0.121680033575
all forces: n= 

s=  0 force(s,n)=  (0.121680033575-0j)
s=  1 force(s,n)=  (0.11163800459-0j)
actual force: n=  55 MOL[i].f[n]=  0.0251645654365
all forces: n= 

s=  0 force(s,n)=  (0.0251645654365-0j)
s=  1 force(s,n)=  (0.0186602901942-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0116927899253
all forces: n= 

s=  0 force(s,n)=  (-0.0116927899253-0j)
s=  1 force(s,n)=  (-0.0367485043249-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0444383432501
all forces: n= 

s=  0 force(s,n)=  (-0.0444383432501-0j)
s=  1 force(s,n)=  (-0.0424144953351-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0124565314658
all forces: n= 

s=  0 force(s,n)=  (-0.0124565314658-0j)
s=  1 force(s,n)=  (-0.0128447006984-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0598521339175
all forces: n= 

s=  0 force(s,n)=  (-0.0598521339175-0j)
s=  1 force(s,n)=  (-0.0607534678389-0j)
actual force: n=  60 MOL[i].f[n]=  0.105796197727
all forces: n= 

s=  0 force(s,n)=  (0.105796197727-0j)
s=  1 force(s,n)=  (0.0892055838205-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0307813822015
all forces: n= 

s=  0 force(s,n)=  (-0.0307813822015-0j)
s=  1 force(s,n)=  (-0.0279573236444-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0931336894849
all forces: n= 

s=  0 force(s,n)=  (-0.0931336894849-0j)
s=  1 force(s,n)=  (-0.0881554836093-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0649996681406
all forces: n= 

s=  0 force(s,n)=  (-0.0649996681406-0j)
s=  1 force(s,n)=  (-0.065471273284-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0260595382218
all forces: n= 

s=  0 force(s,n)=  (-0.0260595382218-0j)
s=  1 force(s,n)=  (-0.0228383879634-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0304839496229
all forces: n= 

s=  0 force(s,n)=  (-0.0304839496229-0j)
s=  1 force(s,n)=  (-0.0326813503481-0j)
actual force: n=  66 MOL[i].f[n]=  0.00381528159537
all forces: n= 

s=  0 force(s,n)=  (0.00381528159537-0j)
s=  1 force(s,n)=  (0.0206230401848-0j)
actual force: n=  67 MOL[i].f[n]=  0.0127076020471
all forces: n= 

s=  0 force(s,n)=  (0.0127076020471-0j)
s=  1 force(s,n)=  (0.0212763670816-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0508936112235
all forces: n= 

s=  0 force(s,n)=  (-0.0508936112235-0j)
s=  1 force(s,n)=  (-0.0245188524994-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0404637679577
all forces: n= 

s=  0 force(s,n)=  (-0.0404637679577-0j)
s=  1 force(s,n)=  (-0.0396381493048-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00562529670195
all forces: n= 

s=  0 force(s,n)=  (-0.00562529670195-0j)
s=  1 force(s,n)=  (-0.00872090544127-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0227360537624
all forces: n= 

s=  0 force(s,n)=  (-0.0227360537624-0j)
s=  1 force(s,n)=  (-0.0223830548627-0j)
actual force: n=  72 MOL[i].f[n]=  0.00363428997364
all forces: n= 

s=  0 force(s,n)=  (0.00363428997364-0j)
s=  1 force(s,n)=  (0.00311456980949-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0131190658515
all forces: n= 

s=  0 force(s,n)=  (-0.0131190658515-0j)
s=  1 force(s,n)=  (-0.0118226680183-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00160651842242
all forces: n= 

s=  0 force(s,n)=  (-0.00160651842242-0j)
s=  1 force(s,n)=  (-0.00175764292238-0j)
actual force: n=  75 MOL[i].f[n]=  0.00118606055352
all forces: n= 

s=  0 force(s,n)=  (0.00118606055352-0j)
s=  1 force(s,n)=  (0.000669424106061-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00799939398111
all forces: n= 

s=  0 force(s,n)=  (-0.00799939398111-0j)
s=  1 force(s,n)=  (-0.00664971495791-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00941759974991
all forces: n= 

s=  0 force(s,n)=  (-0.00941759974991-0j)
s=  1 force(s,n)=  (-0.00932864020419-0j)
half  5.07896209349 -10.843592748 -0.0424540440871 -113.537065303
end  5.07896209349 -11.2681331889 -0.0424540440871 0.18889414738
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.07896209349 -11.2681331889 -0.0424540440871
n= 0 D(0,1,n)=  -3.39967957894
n= 1 D(0,1,n)=  -4.40301151037
n= 2 D(0,1,n)=  2.88873707803
n= 3 D(0,1,n)=  -2.00781516118
n= 4 D(0,1,n)=  -4.78936253554
n= 5 D(0,1,n)=  -2.32534004169
n= 6 D(0,1,n)=  2.77054386058
n= 7 D(0,1,n)=  -16.2112638269
n= 8 D(0,1,n)=  -4.5325411584
n= 9 D(0,1,n)=  -0.000134438296522
n= 10 D(0,1,n)=  17.1507218383
n= 11 D(0,1,n)=  17.5531706974
n= 12 D(0,1,n)=  -3.48678818693
n= 13 D(0,1,n)=  0.315151343395
n= 14 D(0,1,n)=  -17.3259938756
n= 15 D(0,1,n)=  0.571294418755
n= 16 D(0,1,n)=  0.794055945454
n= 17 D(0,1,n)=  -2.64285635051
n= 18 D(0,1,n)=  1.93901886779
n= 19 D(0,1,n)=  1.39308218433
n= 20 D(0,1,n)=  0.616742286171
n= 21 D(0,1,n)=  2.21711306877
n= 22 D(0,1,n)=  3.66692857968
n= 23 D(0,1,n)=  3.67221276724
n= 24 D(0,1,n)=  -0.907058454186
n= 25 D(0,1,n)=  -0.0779826970129
n= 26 D(0,1,n)=  0.284420288972
n= 27 D(0,1,n)=  3.01523572728
n= 28 D(0,1,n)=  5.53250648593
n= 29 D(0,1,n)=  3.51467869435
n= 30 D(0,1,n)=  3.08110922973
n= 31 D(0,1,n)=  -5.17269633934
n= 32 D(0,1,n)=  -2.91899633587
n= 33 D(0,1,n)=  -2.42089380519
n= 34 D(0,1,n)=  8.26381354974
n= 35 D(0,1,n)=  -8.42780374803
n= 36 D(0,1,n)=  -0.43412955633
n= 37 D(0,1,n)=  -4.83063327208
n= 38 D(0,1,n)=  0.658692529085
n= 39 D(0,1,n)=  -10.9514931514
n= 40 D(0,1,n)=  -3.21961703789
n= 41 D(0,1,n)=  2.44933150528
n= 42 D(0,1,n)=  0.576259568149
n= 43 D(0,1,n)=  0.41846985147
n= 44 D(0,1,n)=  0.22777091457
n= 45 D(0,1,n)=  7.7787360499
n= 46 D(0,1,n)=  -0.516499265948
n= 47 D(0,1,n)=  7.92400895856
n= 48 D(0,1,n)=  -5.37571811424
n= 49 D(0,1,n)=  -9.39601021006
n= 50 D(0,1,n)=  3.95323553086
n= 51 D(0,1,n)=  -2.33558672405
n= 52 D(0,1,n)=  -0.606143853899
n= 53 D(0,1,n)=  -0.213100721438
n= 54 D(0,1,n)=  -11.639747365
n= 55 D(0,1,n)=  17.9183994431
n= 56 D(0,1,n)=  4.90066206655
n= 57 D(0,1,n)=  9.90155714647
n= 58 D(0,1,n)=  5.23118733342
n= 59 D(0,1,n)=  -7.15475303208
n= 60 D(0,1,n)=  -5.03594769862
n= 61 D(0,1,n)=  -1.84983425802
n= 62 D(0,1,n)=  -0.522253930881
n= 63 D(0,1,n)=  0.0140782940417
n= 64 D(0,1,n)=  -0.0340613686257
n= 65 D(0,1,n)=  -0.21213332789
n= 66 D(0,1,n)=  2.77160850742
n= 67 D(0,1,n)=  -10.1568325798
n= 68 D(0,1,n)=  -2.8266839161
n= 69 D(0,1,n)=  14.6553074894
n= 70 D(0,1,n)=  0.11007418557
n= 71 D(0,1,n)=  0.571716098807
n= 72 D(0,1,n)=  0.401002279198
n= 73 D(0,1,n)=  0.321082886431
n= 74 D(0,1,n)=  0.278346323305
n= 75 D(0,1,n)=  -1.69787227308
n= 76 D(0,1,n)=  0.148475128679
n= 77 D(0,1,n)=  -0.391269300629
v=  [-5.2880406756448685e-07, -7.7416495206197126e-05, -0.00044453393942888732, -0.00053404993004866675, 0.00029714022424862855, -4.5682973208885246e-05, 0.00044903967834739674, -0.00062543398310138415, 0.00050094073489237532, -0.0002349932834132964, 0.00050418034093547735, 0.00064008569908205329, 5.9811036125921048e-05, -0.00017845312015480919, 0.00072910403434496064, 0.00011681653148458323, 4.1137116360863872e-05, -0.00032107102049676268, -0.00063288865232918922, -0.00022589478044576788, 0.00023950455518551527, -0.0011215054058260451, -0.00050506517040990989, -0.0023512385089009967, -0.00093168926284761312, -0.00085489948967348069, -0.00035800691548509058, 0.00078583300657704771, 0.00062810485341020154, 0.00060641063583438389, 1.5997937516884183e-05, -0.00043672171032668131, 0.00035880967875949287, -1.2010750256072204e-05, -0.00087670553516430879, -0.00073726586825653684, 0.00043876327794733588, 0.003524060822817698, 0.0013220914924680954, 0.00045068902858108704, 0.00041655808324538696, 0.00013684297539180425, -0.0013311363344184206, 0.0021176139255775954, -0.00056326581413046451, -0.00075265889885608647, 0.0010163717353510848, 8.1553672572420442e-05, 0.0014367428507157808, 0.00010205785689963351, 2.8072192154887395e-05, -0.00031606900875568486, -0.0008706517124569738, -0.00082698023270046431, -0.0006313386399768487, 0.00034082903844991687, 0.00010947024077576804, -0.0027529018368768888, -0.0018491117343475295, 0.0022865311212798031, -4.7539289075047679e-05, -9.7479241602154074e-05, 1.0020976584052071e-05, -0.0011231381347834087, -0.0017047374279425065, -6.7800426102197886e-05, 0.00026950691828328218, -7.8521911469662579e-05, -0.00010359790865540025, 0.0039934946935668543, 0.0018855222650532479, 0.0014816031807920896, -0.00011395980013184825, 7.5565492365939021e-05, 0.00021963924788691766, -0.0011152609295541174, -0.00071387200874704069, 0.00091075166714565448]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999801
Pold_max = 1.9998305
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998305
den_err = 1.9993851
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999868
Pold_max = 1.9999801
den_err = 1.9999396
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999463
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999867
Pold_max = 1.9999868
den_err = 1.9999415
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999415
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999867
Pold_max = 1.9999867
den_err = 1.9999414
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999584
Pold_max = 1.9999998
den_err = 0.39998828
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9993351
Pold_max = 1.7518547
den_err = 0.31998497
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.7105664
Pold_max = 1.6149531
den_err = 0.25586242
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6414125
Pold_max = 1.4821651
den_err = 0.15215473
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6005589
Pold_max = 1.3986268
den_err = 0.12843834
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5729427
Pold_max = 1.3358918
den_err = 0.10641034
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5542580
Pold_max = 1.3420798
den_err = 0.086807739
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5415860
Pold_max = 1.3810888
den_err = 0.070355536
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5329468
Pold_max = 1.4157226
den_err = 0.056835935
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5270230
Pold_max = 1.4408953
den_err = 0.045833536
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5229413
Pold_max = 1.4593056
den_err = 0.036924216
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5201197
Pold_max = 1.4728491
den_err = 0.029729477
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5181671
Pold_max = 1.4828675
den_err = 0.023928366
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5168175
Pold_max = 1.4903180
den_err = 0.019255122
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5158887
Pold_max = 1.4958878
den_err = 0.015492375
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5152544
Pold_max = 1.5000737
den_err = 0.012463554
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5148265
Pold_max = 1.5032367
den_err = 0.010025799
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5145431
Pold_max = 1.5056403
den_err = 0.0080638088
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5143606
Pold_max = 1.5074775
den_err = 0.0064846616
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5142482
Pold_max = 1.5088906
den_err = 0.0052135438
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5141841
Pold_max = 1.5099846
den_err = 0.0041902557
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5141526
Pold_max = 1.5108373
den_err = 0.0033663740
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5141429
Pold_max = 1.5115067
den_err = 0.0027029553
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5141472
Pold_max = 1.5120359
den_err = 0.0022002447
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5141600
Pold_max = 1.5124573
den_err = 0.0019671854
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5141776
Pold_max = 1.5127953
den_err = 0.0017610400
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5141975
Pold_max = 1.5130682
den_err = 0.0015786035
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5142178
Pold_max = 1.5132901
den_err = 0.0014169957
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5142374
Pold_max = 1.5134716
den_err = 0.0012736605
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5142556
Pold_max = 1.5136208
den_err = 0.0011463481
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5142721
Pold_max = 1.5137441
den_err = 0.0010330900
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5142865
Pold_max = 1.5138464
den_err = 0.00093216965
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5142989
Pold_max = 1.5139315
den_err = 0.00084209371
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5143092
Pold_max = 1.5140025
den_err = 0.00076156409
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5143176
Pold_max = 1.5140618
den_err = 0.00068945264
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5143242
Pold_max = 1.5141113
den_err = 0.00062477835
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5143291
Pold_max = 1.5141525
den_err = 0.00056668721
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5143326
Pold_max = 1.5141869
den_err = 0.00051443468
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5143347
Pold_max = 1.5142153
den_err = 0.00046737053
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5143357
Pold_max = 1.5142388
den_err = 0.00042492576
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5143356
Pold_max = 1.5142580
den_err = 0.00038660139
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5143346
Pold_max = 1.5142735
den_err = 0.00035195890
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5143329
Pold_max = 1.5142859
den_err = 0.00032061205
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5143306
Pold_max = 1.5142957
den_err = 0.00029221988
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5143277
Pold_max = 1.5143031
den_err = 0.00026648074
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5143244
Pold_max = 1.5143086
den_err = 0.00024312716
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5143208
Pold_max = 1.5143124
den_err = 0.00022192156
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5143169
Pold_max = 1.5143148
den_err = 0.00020265241
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5143127
Pold_max = 1.5143160
den_err = 0.00018513106
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5143085
Pold_max = 1.5143162
den_err = 0.00016918895
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5143041
Pold_max = 1.5143155
den_err = 0.00015467524
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5142996
Pold_max = 1.5143141
den_err = 0.00014145469
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5142952
Pold_max = 1.5143121
den_err = 0.00012940589
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5142907
Pold_max = 1.5143096
den_err = 0.00011841972
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5142863
Pold_max = 1.5143067
den_err = 0.00010839792
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5142820
Pold_max = 1.5143035
den_err = 9.9251951e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5142777
Pold_max = 1.5143001
den_err = 9.0901920e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5142735
Pold_max = 1.5142964
den_err = 8.3275668e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5142694
Pold_max = 1.5142927
den_err = 7.6307956e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5142655
Pold_max = 1.5142889
den_err = 6.9939748e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5142617
Pold_max = 1.5142850
den_err = 6.4117575e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5142580
Pold_max = 1.5142811
den_err = 5.8792974e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5142544
Pold_max = 1.5142772
den_err = 5.3921984e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5142510
Pold_max = 1.5142733
den_err = 4.9464706e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5142477
Pold_max = 1.5142696
den_err = 4.5384898e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5142445
Pold_max = 1.5142658
den_err = 4.1798406e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5142415
Pold_max = 1.5142622
den_err = 3.9124666e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5142386
Pold_max = 1.5142587
den_err = 3.6619990e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5142358
Pold_max = 1.5142552
den_err = 3.4273994e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5142332
Pold_max = 1.5142519
den_err = 3.2076883e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5142307
Pold_max = 1.5142487
den_err = 3.0019419e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5142283
Pold_max = 1.5142456
den_err = 2.8092903e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5142261
Pold_max = 1.5142426
den_err = 2.6289149e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5142239
Pold_max = 1.5142398
den_err = 2.4600456e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5142219
Pold_max = 1.5142370
den_err = 2.3019588e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5142200
Pold_max = 1.5142344
den_err = 2.1539746e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5142181
Pold_max = 1.5142319
den_err = 2.0154547e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5142164
Pold_max = 1.5142295
den_err = 1.8857999e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5142148
Pold_max = 1.5142272
den_err = 1.7644480e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5142132
Pold_max = 1.5142251
den_err = 1.6508718e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5142118
Pold_max = 1.5142230
den_err = 1.5445767e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5142104
Pold_max = 1.5142211
den_err = 1.4450993e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5142091
Pold_max = 1.5142192
den_err = 1.3520050e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5142079
Pold_max = 1.5142174
den_err = 1.2648867e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5142067
Pold_max = 1.5142158
den_err = 1.1833628e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5142056
Pold_max = 1.5142142
den_err = 1.1070759e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.5142046
Pold_max = 1.5142127
den_err = 1.0356913e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.5142036
Pold_max = 1.5142113
den_err = 9.6889523e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 7.3630000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 4.2280000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -504.41706
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.17100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.9310000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -504.70051
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3550000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  18.877
actual force: n=  0 MOL[i].f[n]=  0.0808976173046
all forces: n= 

s=  0 force(s,n)=  (0.0808976173046-0j)
s=  1 force(s,n)=  (0.0799945911175-0j)
actual force: n=  1 MOL[i].f[n]=  0.018967045954
all forces: n= 

s=  0 force(s,n)=  (0.018967045954-0j)
s=  1 force(s,n)=  (0.0229567289423-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0622507208898
all forces: n= 

s=  0 force(s,n)=  (-0.0622507208898-0j)
s=  1 force(s,n)=  (-0.0461044845341-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0315534658196
all forces: n= 

s=  0 force(s,n)=  (-0.0315534658196-0j)
s=  1 force(s,n)=  (-0.0233908207246-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0365131090121
all forces: n= 

s=  0 force(s,n)=  (-0.0365131090121-0j)
s=  1 force(s,n)=  (-0.0373929309893-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0183429612038
all forces: n= 

s=  0 force(s,n)=  (-0.0183429612038-0j)
s=  1 force(s,n)=  (-0.0178054709509-0j)
actual force: n=  6 MOL[i].f[n]=  0.0826033965776
all forces: n= 

s=  0 force(s,n)=  (0.0826033965776-0j)
s=  1 force(s,n)=  (0.0513867141637-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0388929294085
all forces: n= 

s=  0 force(s,n)=  (-0.0388929294085-0j)
s=  1 force(s,n)=  (-0.0245817967001-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0662695514632
all forces: n= 

s=  0 force(s,n)=  (-0.0662695514632-0j)
s=  1 force(s,n)=  (-0.0438885557335-0j)
actual force: n=  9 MOL[i].f[n]=  0.0329596946813
all forces: n= 

s=  0 force(s,n)=  (0.0329596946813-0j)
s=  1 force(s,n)=  (0.0298866180325-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0351748459474
all forces: n= 

s=  0 force(s,n)=  (-0.0351748459474-0j)
s=  1 force(s,n)=  (-0.0503026408996-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0598139167924
all forces: n= 

s=  0 force(s,n)=  (-0.0598139167924-0j)
s=  1 force(s,n)=  (-0.0862881049038-0j)
actual force: n=  12 MOL[i].f[n]=  -0.115678374623
all forces: n= 

s=  0 force(s,n)=  (-0.115678374623-0j)
s=  1 force(s,n)=  (-0.12246493762-0j)
actual force: n=  13 MOL[i].f[n]=  0.0248694590281
all forces: n= 

s=  0 force(s,n)=  (0.0248694590281-0j)
s=  1 force(s,n)=  (0.0209214102583-0j)
actual force: n=  14 MOL[i].f[n]=  0.141370903662
all forces: n= 

s=  0 force(s,n)=  (0.141370903662-0j)
s=  1 force(s,n)=  (0.146264444807-0j)
actual force: n=  15 MOL[i].f[n]=  0.0257328115381
all forces: n= 

s=  0 force(s,n)=  (0.0257328115381-0j)
s=  1 force(s,n)=  (0.0293556261112-0j)
actual force: n=  16 MOL[i].f[n]=  0.0330373198221
all forces: n= 

s=  0 force(s,n)=  (0.0330373198221-0j)
s=  1 force(s,n)=  (0.0309630476086-0j)
actual force: n=  17 MOL[i].f[n]=  0.115932043779
all forces: n= 

s=  0 force(s,n)=  (0.115932043779-0j)
s=  1 force(s,n)=  (0.101243545287-0j)
actual force: n=  18 MOL[i].f[n]=  -0.15123712019
all forces: n= 

s=  0 force(s,n)=  (-0.15123712019-0j)
s=  1 force(s,n)=  (-0.151402071793-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0332028779493
all forces: n= 

s=  0 force(s,n)=  (-0.0332028779493-0j)
s=  1 force(s,n)=  (-0.0327713917789-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00905496543747
all forces: n= 

s=  0 force(s,n)=  (-0.00905496543747-0j)
s=  1 force(s,n)=  (-0.0085826253-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0177645461251
all forces: n= 

s=  0 force(s,n)=  (-0.0177645461251-0j)
s=  1 force(s,n)=  (-0.0187770068408-0j)
actual force: n=  22 MOL[i].f[n]=  -0.00889562194476
all forces: n= 

s=  0 force(s,n)=  (-0.00889562194476-0j)
s=  1 force(s,n)=  (-0.00936653644878-0j)
actual force: n=  23 MOL[i].f[n]=  -0.019783690175
all forces: n= 

s=  0 force(s,n)=  (-0.019783690175-0j)
s=  1 force(s,n)=  (-0.0191650931844-0j)
actual force: n=  24 MOL[i].f[n]=  0.09691401328
all forces: n= 

s=  0 force(s,n)=  (0.09691401328-0j)
s=  1 force(s,n)=  (0.097456203452-0j)
actual force: n=  25 MOL[i].f[n]=  0.076838084706
all forces: n= 

s=  0 force(s,n)=  (0.076838084706-0j)
s=  1 force(s,n)=  (0.0758586148765-0j)
actual force: n=  26 MOL[i].f[n]=  0.0101321889461
all forces: n= 

s=  0 force(s,n)=  (0.0101321889461-0j)
s=  1 force(s,n)=  (0.0112669096183-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00144999556654
all forces: n= 

s=  0 force(s,n)=  (-0.00144999556654-0j)
s=  1 force(s,n)=  (-0.00157527488614-0j)
actual force: n=  28 MOL[i].f[n]=  0.00138611322825
all forces: n= 

s=  0 force(s,n)=  (0.00138611322825-0j)
s=  1 force(s,n)=  (0.00112927914595-0j)
actual force: n=  29 MOL[i].f[n]=  -0.00985185763703
all forces: n= 

s=  0 force(s,n)=  (-0.00985185763703-0j)
s=  1 force(s,n)=  (-0.00971780833185-0j)
actual force: n=  30 MOL[i].f[n]=  0.0132911055958
all forces: n= 

s=  0 force(s,n)=  (0.0132911055958-0j)
s=  1 force(s,n)=  (0.0131906764425-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00629798429698
all forces: n= 

s=  0 force(s,n)=  (-0.00629798429698-0j)
s=  1 force(s,n)=  (-0.0056254374368-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0203289855352
all forces: n= 

s=  0 force(s,n)=  (-0.0203289855352-0j)
s=  1 force(s,n)=  (-0.0207756477045-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0762228558549
all forces: n= 

s=  0 force(s,n)=  (-0.0762228558549-0j)
s=  1 force(s,n)=  (0.0219390648834-0j)
actual force: n=  34 MOL[i].f[n]=  0.0926373342877
all forces: n= 

s=  0 force(s,n)=  (0.0926373342877-0j)
s=  1 force(s,n)=  (0.0736062471655-0j)
actual force: n=  35 MOL[i].f[n]=  0.076881694491
all forces: n= 

s=  0 force(s,n)=  (0.076881694491-0j)
s=  1 force(s,n)=  (0.166451368233-0j)
actual force: n=  36 MOL[i].f[n]=  0.0523047825418
all forces: n= 

s=  0 force(s,n)=  (0.0523047825418-0j)
s=  1 force(s,n)=  (0.0382864122007-0j)
actual force: n=  37 MOL[i].f[n]=  -0.11210497264
all forces: n= 

s=  0 force(s,n)=  (-0.11210497264-0j)
s=  1 force(s,n)=  (-0.118077276583-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0383971881827
all forces: n= 

s=  0 force(s,n)=  (-0.0383971881827-0j)
s=  1 force(s,n)=  (-0.0409554370014-0j)
actual force: n=  39 MOL[i].f[n]=  0.105507582886
all forces: n= 

s=  0 force(s,n)=  (0.105507582886-0j)
s=  1 force(s,n)=  (-0.000555207338853-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0388102878633
all forces: n= 

s=  0 force(s,n)=  (-0.0388102878633-0j)
s=  1 force(s,n)=  (-0.0145680880028-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0981898880006
all forces: n= 

s=  0 force(s,n)=  (-0.0981898880006-0j)
s=  1 force(s,n)=  (-0.169376464883-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0582552585107
all forces: n= 

s=  0 force(s,n)=  (-0.0582552585107-0j)
s=  1 force(s,n)=  (-0.0479542323324-0j)
actual force: n=  43 MOL[i].f[n]=  0.0639465878633
all forces: n= 

s=  0 force(s,n)=  (0.0639465878633-0j)
s=  1 force(s,n)=  (0.0669050957146-0j)
actual force: n=  44 MOL[i].f[n]=  0.0343051288709
all forces: n= 

s=  0 force(s,n)=  (0.0343051288709-0j)
s=  1 force(s,n)=  (0.0380133969918-0j)
actual force: n=  45 MOL[i].f[n]=  0.0215672414897
all forces: n= 

s=  0 force(s,n)=  (0.0215672414897-0j)
s=  1 force(s,n)=  (0.0285042475461-0j)
actual force: n=  46 MOL[i].f[n]=  0.0581385441515
all forces: n= 

s=  0 force(s,n)=  (0.0581385441515-0j)
s=  1 force(s,n)=  (0.0469799282363-0j)
actual force: n=  47 MOL[i].f[n]=  0.129959378446
all forces: n= 

s=  0 force(s,n)=  (0.129959378446-0j)
s=  1 force(s,n)=  (0.0812837971925-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0655148958781
all forces: n= 

s=  0 force(s,n)=  (-0.0655148958781-0j)
s=  1 force(s,n)=  (-0.0308500375474-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0220421697907
all forces: n= 

s=  0 force(s,n)=  (-0.0220421697907-0j)
s=  1 force(s,n)=  (-0.0114549437472-0j)
actual force: n=  50 MOL[i].f[n]=  0.174529456909
all forces: n= 

s=  0 force(s,n)=  (0.174529456909-0j)
s=  1 force(s,n)=  (0.149583444745-0j)
actual force: n=  51 MOL[i].f[n]=  -0.109850067833
all forces: n= 

s=  0 force(s,n)=  (-0.109850067833-0j)
s=  1 force(s,n)=  (-0.0574157794292-0j)
actual force: n=  52 MOL[i].f[n]=  0.0250952564809
all forces: n= 

s=  0 force(s,n)=  (0.0250952564809-0j)
s=  1 force(s,n)=  (0.0161292357488-0j)
actual force: n=  53 MOL[i].f[n]=  0.0460722523945
all forces: n= 

s=  0 force(s,n)=  (0.0460722523945-0j)
s=  1 force(s,n)=  (0.0531623645172-0j)
actual force: n=  54 MOL[i].f[n]=  0.225736884634
all forces: n= 

s=  0 force(s,n)=  (0.225736884634-0j)
s=  1 force(s,n)=  (0.189478657648-0j)
actual force: n=  55 MOL[i].f[n]=  0.0492930998568
all forces: n= 

s=  0 force(s,n)=  (0.0492930998568-0j)
s=  1 force(s,n)=  (0.0400304932327-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0162512529234
all forces: n= 

s=  0 force(s,n)=  (-0.0162512529234-0j)
s=  1 force(s,n)=  (-0.032485874066-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0443920972652
all forces: n= 

s=  0 force(s,n)=  (-0.0443920972652-0j)
s=  1 force(s,n)=  (-0.042563105263-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0171710251227
all forces: n= 

s=  0 force(s,n)=  (-0.0171710251227-0j)
s=  1 force(s,n)=  (-0.0173591532833-0j)
actual force: n=  59 MOL[i].f[n]=  -0.089761081496
all forces: n= 

s=  0 force(s,n)=  (-0.089761081496-0j)
s=  1 force(s,n)=  (-0.0905749128869-0j)
actual force: n=  60 MOL[i].f[n]=  0.116781443331
all forces: n= 

s=  0 force(s,n)=  (0.116781443331-0j)
s=  1 force(s,n)=  (0.0702120898979-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0301464696102
all forces: n= 

s=  0 force(s,n)=  (-0.0301464696102-0j)
s=  1 force(s,n)=  (-0.0252723650057-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0947403084442
all forces: n= 

s=  0 force(s,n)=  (-0.0947403084442-0j)
s=  1 force(s,n)=  (-0.0706869924198-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0561044725989
all forces: n= 

s=  0 force(s,n)=  (-0.0561044725989-0j)
s=  1 force(s,n)=  (-0.0563451099498-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0231067283642
all forces: n= 

s=  0 force(s,n)=  (-0.0231067283642-0j)
s=  1 force(s,n)=  (-0.0199656699536-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0296313742737
all forces: n= 

s=  0 force(s,n)=  (-0.0296313742737-0j)
s=  1 force(s,n)=  (-0.0316879771245-0j)
actual force: n=  66 MOL[i].f[n]=  -0.017570484561
all forces: n= 

s=  0 force(s,n)=  (-0.017570484561-0j)
s=  1 force(s,n)=  (0.0132908251993-0j)
actual force: n=  67 MOL[i].f[n]=  0.0143831705174
all forces: n= 

s=  0 force(s,n)=  (0.0143831705174-0j)
s=  1 force(s,n)=  (0.0280175847932-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0371228575953
all forces: n= 

s=  0 force(s,n)=  (-0.0371228575953-0j)
s=  1 force(s,n)=  (-0.00100917153651-0j)
actual force: n=  69 MOL[i].f[n]=  -0.128499742007
all forces: n= 

s=  0 force(s,n)=  (-0.128499742007-0j)
s=  1 force(s,n)=  (-0.127377615544-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0310175689759
all forces: n= 

s=  0 force(s,n)=  (-0.0310175689759-0j)
s=  1 force(s,n)=  (-0.0367422960832-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0295159463008
all forces: n= 

s=  0 force(s,n)=  (-0.0295159463008-0j)
s=  1 force(s,n)=  (-0.0286716343513-0j)
actual force: n=  72 MOL[i].f[n]=  0.00380041947147
all forces: n= 

s=  0 force(s,n)=  (0.00380041947147-0j)
s=  1 force(s,n)=  (0.00298225528927-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0154497303674
all forces: n= 

s=  0 force(s,n)=  (-0.0154497303674-0j)
s=  1 force(s,n)=  (-0.0125701126006-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00499338008656
all forces: n= 

s=  0 force(s,n)=  (-0.00499338008656-0j)
s=  1 force(s,n)=  (-0.00526996305448-0j)
actual force: n=  75 MOL[i].f[n]=  0.0159963835029
all forces: n= 

s=  0 force(s,n)=  (0.0159963835029-0j)
s=  1 force(s,n)=  (0.0147072172851-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00976569460261
all forces: n= 

s=  0 force(s,n)=  (-0.00976569460261-0j)
s=  1 force(s,n)=  (-0.00744702620936-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0248831210609
all forces: n= 

s=  0 force(s,n)=  (-0.0248831210609-0j)
s=  1 force(s,n)=  (-0.0242230534252-0j)
half  5.06828109489 -11.6926736298 -0.0315534658196 -113.527407757
end  5.06828109489 -12.008208288 -0.0315534658196 0.179741887948
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.06828109489 -12.008208288 -0.0315534658196
n= 0 D(0,1,n)=  -8.02499058635
n= 1 D(0,1,n)=  -7.89362626449
n= 2 D(0,1,n)=  1.45150182642
n= 3 D(0,1,n)=  -2.45268492261
n= 4 D(0,1,n)=  -6.16042582811
n= 5 D(0,1,n)=  -1.13269979434
n= 6 D(0,1,n)=  2.65398063916
n= 7 D(0,1,n)=  -16.6883262589
n= 8 D(0,1,n)=  -2.21940285894
n= 9 D(0,1,n)=  6.23433794168
n= 10 D(0,1,n)=  10.1173637777
n= 11 D(0,1,n)=  -19.3849819112
n= 12 D(0,1,n)=  3.21656892013
n= 13 D(0,1,n)=  -1.63801957309
n= 14 D(0,1,n)=  20.3185396585
n= 15 D(0,1,n)=  4.90784427161
n= 16 D(0,1,n)=  11.9968887783
n= 17 D(0,1,n)=  -7.68148005284
n= 18 D(0,1,n)=  3.89416335806
n= 19 D(0,1,n)=  2.60129086277
n= 20 D(0,1,n)=  0.0340635697281
n= 21 D(0,1,n)=  1.99863217373
n= 22 D(0,1,n)=  3.56499885458
n= 23 D(0,1,n)=  4.66164315549
n= 24 D(0,1,n)=  -0.993157365978
n= 25 D(0,1,n)=  -0.0401912178682
n= 26 D(0,1,n)=  0.0999501831474
n= 27 D(0,1,n)=  -6.61883414722
n= 28 D(0,1,n)=  -4.85481626111
n= 29 D(0,1,n)=  -2.96709525365
n= 30 D(0,1,n)=  0.391856852263
n= 31 D(0,1,n)=  5.25884199712
n= 32 D(0,1,n)=  2.20652381118
n= 33 D(0,1,n)=  -3.00882134789
n= 34 D(0,1,n)=  0.690211813304
n= 35 D(0,1,n)=  1.67612358867
n= 36 D(0,1,n)=  -2.48499501655
n= 37 D(0,1,n)=  8.36928020149
n= 38 D(0,1,n)=  -2.31867188463
n= 39 D(0,1,n)=  -13.2122698924
n= 40 D(0,1,n)=  -5.47076294831
n= 41 D(0,1,n)=  -7.27419945517
n= 42 D(0,1,n)=  0.451265707773
n= 43 D(0,1,n)=  -3.4378159136
n= 44 D(0,1,n)=  -0.168293992052
n= 45 D(0,1,n)=  22.350187079
n= 46 D(0,1,n)=  6.98126818474
n= 47 D(0,1,n)=  5.73315791311
n= 48 D(0,1,n)=  -23.9556529499
n= 49 D(0,1,n)=  -10.0935503922
n= 50 D(0,1,n)=  8.07405759989
n= 51 D(0,1,n)=  -4.73436365601
n= 52 D(0,1,n)=  -0.606025368946
n= 53 D(0,1,n)=  -3.92575618842
n= 54 D(0,1,n)=  -23.0801614316
n= 55 D(0,1,n)=  -7.82093023691
n= 56 D(0,1,n)=  2.43502029061
n= 57 D(0,1,n)=  19.8701868589
n= 58 D(0,1,n)=  7.61759416387
n= 59 D(0,1,n)=  -9.61281814098
n= 60 D(0,1,n)=  -4.85517834429
n= 61 D(0,1,n)=  -1.77490874008
n= 62 D(0,1,n)=  -2.83277785454
n= 63 D(0,1,n)=  0.227408258309
n= 64 D(0,1,n)=  0.0108514605876
n= 65 D(0,1,n)=  -0.0922311682116
n= 66 D(0,1,n)=  6.74200811766
n= 67 D(0,1,n)=  0.700111588068
n= 68 D(0,1,n)=  19.9694836589
n= 69 D(0,1,n)=  19.5376757513
n= 70 D(0,1,n)=  7.44784853608
n= 71 D(0,1,n)=  -7.50281696908
n= 72 D(0,1,n)=  0.385328346864
n= 73 D(0,1,n)=  0.730812422658
n= 74 D(0,1,n)=  0.342728765743
n= 75 D(0,1,n)=  0.559665384347
n= 76 D(0,1,n)=  0.392036362286
n= 77 D(0,1,n)=  0.110431502676
v=  [7.3369379069215181e-05, -6.0090518469524328e-05, -0.00050139859534806134, -0.00056287332279405134, 0.00026378630720418316, -6.2438862337288573e-05, 0.00052449605310105052, -0.00066096181341229016, 0.00044040496618138499, -0.00020488533172270291, 0.00047204889758481954, 0.00058544700977912055, -4.585859912012197e-05, -0.00015573541969586348, 0.00085824322629014186, 0.00014032288535540375, 7.1315976899704418e-05, -0.00021516966409056772, -0.0022791143459437988, -0.00058731022338343616, 0.00014094067920580224, -0.0013148736227671612, -0.00060189458231434372, -0.00256658523753295, 0.00012322594931832509, -1.8512039739657171e-05, -0.00024771739294862893, 0.00077004971240789003, 0.00064319278425508416, 0.00049917253746593936, 0.00016067246914585692, -0.00050527567085319257, 0.00013752737537359779, -7.1716939815191181e-05, -0.00080414170664860722, -0.00067704360324927952, 0.0010081041699908635, 0.0023037910496962496, 0.00090413565153833568, 0.00053333426239010899, 0.00038615756389961058, 5.9929771340350636e-05, -0.0019652485366868761, 0.0028136766106325916, -0.00018985229965008557, -0.0007329577010401012, 0.0010694800088226954, 0.00020026868877084936, 0.0013768964431811967, 8.1922822590884968e-05, 0.00018750098868997852, -0.00041641461473042503, -0.0008477277510217584, -0.00078489424972085604, -0.00042513299143999439, 0.00038585719430872729, 9.4625080871861992e-05, -0.0032361126453043011, -0.002036019437345226, 0.0013094760275338408, 5.9137975024424819e-05, -0.00012501737444722765, -7.6522198568800803e-05, -0.0017338388953035931, -0.0019562556390844642, -0.00039033982387162209, 0.00025345666947310661, -6.5383203502744584e-05, -0.0001375088175367697, 0.0025947668108308531, 0.0015478940495906421, 0.0011603202238659666, -7.2591991933824911e-05, -9.2605807499551097e-05, 0.00016528598735045133, -0.00094113927546395039, -0.00082017221699351591, 0.00063989730826727212]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999810
Pold_max = 1.9998478
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998478
den_err = 1.9994571
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999874
Pold_max = 1.9999810
den_err = 1.9999433
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999497
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999873
Pold_max = 1.9999874
den_err = 1.9999452
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999451
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999873
Pold_max = 1.9999873
den_err = 1.9999451
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999600
Pold_max = 1.9999998
den_err = 0.39998902
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9994297
Pold_max = 1.7480258
den_err = 0.31998575
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.7095106
Pold_max = 1.6106052
den_err = 0.25588149
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6395551
Pold_max = 1.4776670
den_err = 0.15256600
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5984213
Pold_max = 1.3942501
den_err = 0.12990706
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5706487
Pold_max = 1.3314827
den_err = 0.10806432
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5518714
Pold_max = 1.3474387
den_err = 0.088307567
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5391440
Pold_max = 1.3800665
den_err = 0.071639527
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5304730
Pold_max = 1.4144275
den_err = 0.057911596
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5245331
Pold_max = 1.4393708
den_err = 0.046726846
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5204463
Pold_max = 1.4575912
den_err = 0.037663894
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5176273
Pold_max = 1.4709796
den_err = 0.030341916
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5156825
Pold_max = 1.4808729
den_err = 0.024436262
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5143444
Pold_max = 1.4882238
den_err = 0.019677411
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5134295
Pold_max = 1.4937155
den_err = 0.015844626
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5128106
Pold_max = 1.4978413
den_err = 0.012758469
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5123989
Pold_max = 1.5009590
den_err = 0.010273705
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5121323
Pold_max = 1.5033293
den_err = 0.0082730872
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5119667
Pold_max = 1.5051432
den_err = 0.0066621151
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5118710
Pold_max = 1.5065410
den_err = 0.0053646974
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5118232
Pold_max = 1.5076261
den_err = 0.0043196029
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5118077
Pold_max = 1.5084751
den_err = 0.0034775754
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5118135
Pold_max = 1.5091447
den_err = 0.0027989995
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5118327
Pold_max = 1.5096773
den_err = 0.0022520153
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5118598
Pold_max = 1.5101046
den_err = 0.0020090671
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5118912
Pold_max = 1.5104502
den_err = 0.0017984707
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5119241
Pold_max = 1.5107321
den_err = 0.0016121163
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5119569
Pold_max = 1.5109639
den_err = 0.0014470550
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5119884
Pold_max = 1.5111560
den_err = 0.0013006702
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5120180
Pold_max = 1.5113162
den_err = 0.0011706595
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5120452
Pold_max = 1.5114506
den_err = 0.0010550088
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5120698
Pold_max = 1.5115641
den_err = 0.00095196204
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5120918
Pold_max = 1.5116603
den_err = 0.00085999177
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5121112
Pold_max = 1.5117422
den_err = 0.00077777056
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5121283
Pold_max = 1.5118121
den_err = 0.00070414504
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5121430
Pold_max = 1.5118719
den_err = 0.00063811243
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5121556
Pold_max = 1.5119232
den_err = 0.00057880004
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5121663
Pold_max = 1.5119672
den_err = 0.00052544720
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5121753
Pold_max = 1.5120049
den_err = 0.00047738976
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5121827
Pold_max = 1.5120372
den_err = 0.00043404668
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5121887
Pold_max = 1.5120648
den_err = 0.00039490856
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5121934
Pold_max = 1.5120884
den_err = 0.00035952780
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5121971
Pold_max = 1.5121084
den_err = 0.00032751025
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5121998
Pold_max = 1.5121254
den_err = 0.00029850803
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5122016
Pold_max = 1.5121397
den_err = 0.00027221342
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5122028
Pold_max = 1.5121517
den_err = 0.00024835361
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5122033
Pold_max = 1.5121617
den_err = 0.00022668628
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5122033
Pold_max = 1.5121699
den_err = 0.00020699573
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5122028
Pold_max = 1.5121766
den_err = 0.00018908956
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5122019
Pold_max = 1.5121819
den_err = 0.00017279590
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5122008
Pold_max = 1.5121861
den_err = 0.00015796090
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5121993
Pold_max = 1.5121893
den_err = 0.00014444667
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5121977
Pold_max = 1.5121916
den_err = 0.00013212938
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5121959
Pold_max = 1.5121931
den_err = 0.00012089771
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5121940
Pold_max = 1.5121940
den_err = 0.00011065145
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5121919
Pold_max = 1.5121944
den_err = 0.00010130026
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5121898
Pold_max = 1.5121943
den_err = 9.2762610e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5121876
Pold_max = 1.5121938
den_err = 8.4964869e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5121855
Pold_max = 1.5121930
den_err = 7.7840441e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5121833
Pold_max = 1.5121920
den_err = 7.1329052e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5121811
Pold_max = 1.5121907
den_err = 6.5376106e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5121789
Pold_max = 1.5121892
den_err = 5.9932102e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5121768
Pold_max = 1.5121876
den_err = 5.4952134e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5121747
Pold_max = 1.5121858
den_err = 5.0395431e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5121727
Pold_max = 1.5121840
den_err = 4.6224956e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5121707
Pold_max = 1.5121822
den_err = 4.2407040e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5121688
Pold_max = 1.5121803
den_err = 3.8911063e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5121669
Pold_max = 1.5121784
den_err = 3.5709160e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5121651
Pold_max = 1.5121764
den_err = 3.2775963e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5121633
Pold_max = 1.5121745
den_err = 3.0088364e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5121617
Pold_max = 1.5121726
den_err = 2.7625307e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5121601
Pold_max = 1.5121708
den_err = 2.5367596e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5121585
Pold_max = 1.5121690
den_err = 2.3297726e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5121570
Pold_max = 1.5121672
den_err = 2.1399725e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5121556
Pold_max = 1.5121654
den_err = 1.9843046e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5121543
Pold_max = 1.5121638
den_err = 1.8529521e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5121530
Pold_max = 1.5121621
den_err = 1.7302323e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5121518
Pold_max = 1.5121606
den_err = 1.6155848e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5121506
Pold_max = 1.5121591
den_err = 1.5084848e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5121495
Pold_max = 1.5121576
den_err = 1.4084407e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5121485
Pold_max = 1.5121562
den_err = 1.3149923e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5121475
Pold_max = 1.5121549
den_err = 1.2277086e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5121465
Pold_max = 1.5121536
den_err = 1.1461865e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5121456
Pold_max = 1.5121524
den_err = 1.0700488e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5121448
Pold_max = 1.5121512
den_err = 9.9894248e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8320000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Derivative couplings computations for all atoms, time = 3.8530000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -505.05816
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.6030000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -505.35312
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.6040000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.892
actual force: n=  0 MOL[i].f[n]=  0.0571289716139
all forces: n= 

s=  0 force(s,n)=  (0.0571289716139-0j)
s=  1 force(s,n)=  (0.0539883925828-0j)
actual force: n=  1 MOL[i].f[n]=  0.0197132862222
all forces: n= 

s=  0 force(s,n)=  (0.0197132862222-0j)
s=  1 force(s,n)=  (0.0196955027514-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0495612795104
all forces: n= 

s=  0 force(s,n)=  (-0.0495612795104-0j)
s=  1 force(s,n)=  (-0.0469938216068-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0232662403827
all forces: n= 

s=  0 force(s,n)=  (-0.0232662403827-0j)
s=  1 force(s,n)=  (-0.022075587075-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0538601109992
all forces: n= 

s=  0 force(s,n)=  (-0.0538601109992-0j)
s=  1 force(s,n)=  (-0.0541599358093-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0580811489053
all forces: n= 

s=  0 force(s,n)=  (-0.0580811489053-0j)
s=  1 force(s,n)=  (-0.0563480732295-0j)
actual force: n=  6 MOL[i].f[n]=  0.0770355754997
all forces: n= 

s=  0 force(s,n)=  (0.0770355754997-0j)
s=  1 force(s,n)=  (0.0525902762815-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0305361339621
all forces: n= 

s=  0 force(s,n)=  (-0.0305361339621-0j)
s=  1 force(s,n)=  (-0.0348772007533-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0652095394651
all forces: n= 

s=  0 force(s,n)=  (-0.0652095394651-0j)
s=  1 force(s,n)=  (-0.064517543748-0j)
actual force: n=  9 MOL[i].f[n]=  0.0337209348515
all forces: n= 

s=  0 force(s,n)=  (0.0337209348515-0j)
s=  1 force(s,n)=  (0.0345594032375-0j)
actual force: n=  10 MOL[i].f[n]=  -0.048507545668
all forces: n= 

s=  0 force(s,n)=  (-0.048507545668-0j)
s=  1 force(s,n)=  (-0.0503512127346-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0741092633142
all forces: n= 

s=  0 force(s,n)=  (-0.0741092633142-0j)
s=  1 force(s,n)=  (-0.0787956374802-0j)
actual force: n=  12 MOL[i].f[n]=  -0.112378258891
all forces: n= 

s=  0 force(s,n)=  (-0.112378258891-0j)
s=  1 force(s,n)=  (-0.113205748902-0j)
actual force: n=  13 MOL[i].f[n]=  0.0319421990178
all forces: n= 

s=  0 force(s,n)=  (0.0319421990178-0j)
s=  1 force(s,n)=  (0.0312551105365-0j)
actual force: n=  14 MOL[i].f[n]=  0.14291872445
all forces: n= 

s=  0 force(s,n)=  (0.14291872445-0j)
s=  1 force(s,n)=  (0.14415397592-0j)
actual force: n=  15 MOL[i].f[n]=  0.0208643901097
all forces: n= 

s=  0 force(s,n)=  (0.0208643901097-0j)
s=  1 force(s,n)=  (0.021883427139-0j)
actual force: n=  16 MOL[i].f[n]=  0.0301359111033
all forces: n= 

s=  0 force(s,n)=  (0.0301359111033-0j)
s=  1 force(s,n)=  (0.0297161675519-0j)
actual force: n=  17 MOL[i].f[n]=  0.117640904654
all forces: n= 

s=  0 force(s,n)=  (0.117640904654-0j)
s=  1 force(s,n)=  (0.114959847913-0j)
actual force: n=  18 MOL[i].f[n]=  -0.134663315144
all forces: n= 

s=  0 force(s,n)=  (-0.134663315144-0j)
s=  1 force(s,n)=  (-0.135127895459-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0285592502289
all forces: n= 

s=  0 force(s,n)=  (-0.0285592502289-0j)
s=  1 force(s,n)=  (-0.0282620995255-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00883819527365
all forces: n= 

s=  0 force(s,n)=  (-0.00883819527365-0j)
s=  1 force(s,n)=  (-0.00842760655572-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00456724696752
all forces: n= 

s=  0 force(s,n)=  (-0.00456724696752-0j)
s=  1 force(s,n)=  (-0.00583285203691-0j)
actual force: n=  22 MOL[i].f[n]=  0.00811935533711
all forces: n= 

s=  0 force(s,n)=  (0.00811935533711-0j)
s=  1 force(s,n)=  (0.00777242257922-0j)
actual force: n=  23 MOL[i].f[n]=  0.0136862039743
all forces: n= 

s=  0 force(s,n)=  (0.0136862039743-0j)
s=  1 force(s,n)=  (0.0140249355951-0j)
actual force: n=  24 MOL[i].f[n]=  0.0964626889305
all forces: n= 

s=  0 force(s,n)=  (0.0964626889305-0j)
s=  1 force(s,n)=  (0.0969465457653-0j)
actual force: n=  25 MOL[i].f[n]=  0.0779772864097
all forces: n= 

s=  0 force(s,n)=  (0.0779772864097-0j)
s=  1 force(s,n)=  (0.0782727677905-0j)
actual force: n=  26 MOL[i].f[n]=  0.0119134411551
all forces: n= 

s=  0 force(s,n)=  (0.0119134411551-0j)
s=  1 force(s,n)=  (0.0126052915997-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00453245831306
all forces: n= 

s=  0 force(s,n)=  (-0.00453245831306-0j)
s=  1 force(s,n)=  (-0.00460449920419-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00319545673357
all forces: n= 

s=  0 force(s,n)=  (-0.00319545673357-0j)
s=  1 force(s,n)=  (-0.0031191724152-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0139525063947
all forces: n= 

s=  0 force(s,n)=  (-0.0139525063947-0j)
s=  1 force(s,n)=  (-0.0138182849338-0j)
actual force: n=  30 MOL[i].f[n]=  0.0151175477222
all forces: n= 

s=  0 force(s,n)=  (0.0151175477222-0j)
s=  1 force(s,n)=  (0.0150413341784-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00649533383088
all forces: n= 

s=  0 force(s,n)=  (-0.00649533383088-0j)
s=  1 force(s,n)=  (-0.00639524220118-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0231165919278
all forces: n= 

s=  0 force(s,n)=  (-0.0231165919278-0j)
s=  1 force(s,n)=  (-0.0231187808161-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0855577674316
all forces: n= 

s=  0 force(s,n)=  (-0.0855577674316-0j)
s=  1 force(s,n)=  (0.00905077936582-0j)
actual force: n=  34 MOL[i].f[n]=  0.114067730234
all forces: n= 

s=  0 force(s,n)=  (0.114067730234-0j)
s=  1 force(s,n)=  (0.0982313910219-0j)
actual force: n=  35 MOL[i].f[n]=  0.100606882351
all forces: n= 

s=  0 force(s,n)=  (0.100606882351-0j)
s=  1 force(s,n)=  (0.199501460756-0j)
actual force: n=  36 MOL[i].f[n]=  0.0567840640482
all forces: n= 

s=  0 force(s,n)=  (0.0567840640482-0j)
s=  1 force(s,n)=  (0.042249405715-0j)
actual force: n=  37 MOL[i].f[n]=  -0.133398520115
all forces: n= 

s=  0 force(s,n)=  (-0.133398520115-0j)
s=  1 force(s,n)=  (-0.14054815604-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0465804174731
all forces: n= 

s=  0 force(s,n)=  (-0.0465804174731-0j)
s=  1 force(s,n)=  (-0.0494818840693-0j)
actual force: n=  39 MOL[i].f[n]=  0.0650289054605
all forces: n= 

s=  0 force(s,n)=  (0.0650289054605-0j)
s=  1 force(s,n)=  (-0.0419446163607-0j)
actual force: n=  40 MOL[i].f[n]=  -0.00407114764766
all forces: n= 

s=  0 force(s,n)=  (-0.00407114764766-0j)
s=  1 force(s,n)=  (0.0196021046128-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0846650096977
all forces: n= 

s=  0 force(s,n)=  (-0.0846650096977-0j)
s=  1 force(s,n)=  (-0.158961820563-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0306051288745
all forces: n= 

s=  0 force(s,n)=  (-0.0306051288745-0j)
s=  1 force(s,n)=  (-0.0197398875989-0j)
actual force: n=  43 MOL[i].f[n]=  0.0283734778106
all forces: n= 

s=  0 force(s,n)=  (0.0283734778106-0j)
s=  1 force(s,n)=  (0.0308363425594-0j)
actual force: n=  44 MOL[i].f[n]=  0.0262737185982
all forces: n= 

s=  0 force(s,n)=  (0.0262737185982-0j)
s=  1 force(s,n)=  (0.0305505809746-0j)
actual force: n=  45 MOL[i].f[n]=  0.0689264039807
all forces: n= 

s=  0 force(s,n)=  (0.0689264039807-0j)
s=  1 force(s,n)=  (0.0665956733598-0j)
actual force: n=  46 MOL[i].f[n]=  0.0478905885858
all forces: n= 

s=  0 force(s,n)=  (0.0478905885858-0j)
s=  1 force(s,n)=  (0.0416814119914-0j)
actual force: n=  47 MOL[i].f[n]=  0.0983454373223
all forces: n= 

s=  0 force(s,n)=  (0.0983454373223-0j)
s=  1 force(s,n)=  (0.0529971530304-0j)
actual force: n=  48 MOL[i].f[n]=  -0.124145882872
all forces: n= 

s=  0 force(s,n)=  (-0.124145882872-0j)
s=  1 force(s,n)=  (-0.0664790480691-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0221670100707
all forces: n= 

s=  0 force(s,n)=  (-0.0221670100707-0j)
s=  1 force(s,n)=  (-0.00904768009479-0j)
actual force: n=  50 MOL[i].f[n]=  0.179176237958
all forces: n= 

s=  0 force(s,n)=  (0.179176237958-0j)
s=  1 force(s,n)=  (0.134801227428-0j)
actual force: n=  51 MOL[i].f[n]=  -0.118844195855
all forces: n= 

s=  0 force(s,n)=  (-0.118844195855-0j)
s=  1 force(s,n)=  (-0.0450679883743-0j)
actual force: n=  52 MOL[i].f[n]=  0.0341641455319
all forces: n= 

s=  0 force(s,n)=  (0.0341641455319-0j)
s=  1 force(s,n)=  (0.0178567349829-0j)
actual force: n=  53 MOL[i].f[n]=  0.0720612830221
all forces: n= 

s=  0 force(s,n)=  (0.0720612830221-0j)
s=  1 force(s,n)=  (0.0597755507339-0j)
actual force: n=  54 MOL[i].f[n]=  0.307836771241
all forces: n= 

s=  0 force(s,n)=  (0.307836771241-0j)
s=  1 force(s,n)=  (0.250805026495-0j)
actual force: n=  55 MOL[i].f[n]=  0.0673930272651
all forces: n= 

s=  0 force(s,n)=  (0.0673930272651-0j)
s=  1 force(s,n)=  (0.0572971460419-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0205763850184
all forces: n= 

s=  0 force(s,n)=  (-0.0205763850184-0j)
s=  1 force(s,n)=  (-0.0232984485977-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0428387102174
all forces: n= 

s=  0 force(s,n)=  (-0.0428387102174-0j)
s=  1 force(s,n)=  (-0.0410299801701-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0181753052649
all forces: n= 

s=  0 force(s,n)=  (-0.0181753052649-0j)
s=  1 force(s,n)=  (-0.0190703975047-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0945310849295
all forces: n= 

s=  0 force(s,n)=  (-0.0945310849295-0j)
s=  1 force(s,n)=  (-0.0953374950466-0j)
actual force: n=  60 MOL[i].f[n]=  0.122454241146
all forces: n= 

s=  0 force(s,n)=  (0.122454241146-0j)
s=  1 force(s,n)=  (0.0558120657931-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0299358283867
all forces: n= 

s=  0 force(s,n)=  (-0.0299358283867-0j)
s=  1 force(s,n)=  (-0.0222880630162-0j)
actual force: n=  62 MOL[i].f[n]=  -0.09446654599
all forces: n= 

s=  0 force(s,n)=  (-0.09446654599-0j)
s=  1 force(s,n)=  (-0.0534151966412-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0394306471188
all forces: n= 

s=  0 force(s,n)=  (-0.0394306471188-0j)
s=  1 force(s,n)=  (-0.0394800644333-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0180334954609
all forces: n= 

s=  0 force(s,n)=  (-0.0180334954609-0j)
s=  1 force(s,n)=  (-0.0153012535925-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0259439859743
all forces: n= 

s=  0 force(s,n)=  (-0.0259439859743-0j)
s=  1 force(s,n)=  (-0.0277672836594-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0339193170166
all forces: n= 

s=  0 force(s,n)=  (-0.0339193170166-0j)
s=  1 force(s,n)=  (0.00292200774368-0j)
actual force: n=  67 MOL[i].f[n]=  0.0157705180055
all forces: n= 

s=  0 force(s,n)=  (0.0157705180055-0j)
s=  1 force(s,n)=  (0.0307320347182-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0255981466633
all forces: n= 

s=  0 force(s,n)=  (-0.0255981466633-0j)
s=  1 force(s,n)=  (0.0122670794228-0j)
actual force: n=  69 MOL[i].f[n]=  -0.198238234746
all forces: n= 

s=  0 force(s,n)=  (-0.198238234746-0j)
s=  1 force(s,n)=  (-0.196674230961-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0508669570015
all forces: n= 

s=  0 force(s,n)=  (-0.0508669570015-0j)
s=  1 force(s,n)=  (-0.0581983756564-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0335526125521
all forces: n= 

s=  0 force(s,n)=  (-0.0335526125521-0j)
s=  1 force(s,n)=  (-0.0323849305123-0j)
actual force: n=  72 MOL[i].f[n]=  0.00420062545804
all forces: n= 

s=  0 force(s,n)=  (0.00420062545804-0j)
s=  1 force(s,n)=  (0.00330106279128-0j)
actual force: n=  73 MOL[i].f[n]=  -0.017270450058
all forces: n= 

s=  0 force(s,n)=  (-0.017270450058-0j)
s=  1 force(s,n)=  (-0.0134665554486-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00761570930757
all forces: n= 

s=  0 force(s,n)=  (-0.00761570930757-0j)
s=  1 force(s,n)=  (-0.0079731670297-0j)
actual force: n=  75 MOL[i].f[n]=  0.0274262837687
all forces: n= 

s=  0 force(s,n)=  (0.0274262837687-0j)
s=  1 force(s,n)=  (0.0255169981961-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0104749800947
all forces: n= 

s=  0 force(s,n)=  (-0.0104749800947-0j)
s=  1 force(s,n)=  (-0.00786379234608-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0362244110873
all forces: n= 

s=  0 force(s,n)=  (-0.0362244110873-0j)
s=  1 force(s,n)=  (-0.0349971288838-0j)
half  5.05702362843 -12.3237429462 -0.0232662403827 -113.52344093
end  5.05702362843 -12.55640535 -0.0232662403827 0.176384164279
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.05702362843 -12.55640535 -0.0232662403827
n= 0 D(0,1,n)=  -3.08966898817
n= 1 D(0,1,n)=  5.79186639177
n= 2 D(0,1,n)=  -2.60815504908
n= 3 D(0,1,n)=  6.25155302656
n= 4 D(0,1,n)=  2.12073824236
n= 5 D(0,1,n)=  5.41936155108
n= 6 D(0,1,n)=  2.50708976246
n= 7 D(0,1,n)=  -6.24361281428
n= 8 D(0,1,n)=  3.25937523915
n= 9 D(0,1,n)=  -2.68769927038
n= 10 D(0,1,n)=  3.7099568979
n= 11 D(0,1,n)=  -12.9414971784
n= 12 D(0,1,n)=  -0.478250650242
n= 13 D(0,1,n)=  -9.39711333776
n= 14 D(0,1,n)=  3.69075568002
n= 15 D(0,1,n)=  -5.25280520945
n= 16 D(0,1,n)=  2.58096452616
n= 17 D(0,1,n)=  4.7922332473
n= 18 D(0,1,n)=  4.06783883873
n= 19 D(0,1,n)=  0.502523263694
n= 20 D(0,1,n)=  2.5200636837
n= 21 D(0,1,n)=  -3.05680074462
n= 22 D(0,1,n)=  -2.99138146237
n= 23 D(0,1,n)=  -4.18842799166
n= 24 D(0,1,n)=  0.794380131794
n= 25 D(0,1,n)=  0.0086527816644
n= 26 D(0,1,n)=  -0.123585783991
n= 27 D(0,1,n)=  4.56118622145
n= 28 D(0,1,n)=  3.439057156
n= 29 D(0,1,n)=  2.5575942221
n= 30 D(0,1,n)=  0.371297155858
n= 31 D(0,1,n)=  0.310398928273
n= 32 D(0,1,n)=  -0.315012546384
n= 33 D(0,1,n)=  5.58203847646
n= 34 D(0,1,n)=  1.5088376232
n= 35 D(0,1,n)=  0.0371635679649
n= 36 D(0,1,n)=  -0.182332845063
n= 37 D(0,1,n)=  -2.49210398959
n= 38 D(0,1,n)=  -2.6754722212
n= 39 D(0,1,n)=  -14.5885333843
n= 40 D(0,1,n)=  4.54733019149
n= 41 D(0,1,n)=  -5.56812707504
n= 42 D(0,1,n)=  0.997208076582
n= 43 D(0,1,n)=  -1.19984339625
n= 44 D(0,1,n)=  0.730832857903
n= 45 D(0,1,n)=  4.44878559818
n= 46 D(0,1,n)=  -0.803272757386
n= 47 D(0,1,n)=  5.60597739129
n= 48 D(0,1,n)=  -5.26347401702
n= 49 D(0,1,n)=  -7.33142848816
n= 50 D(0,1,n)=  5.84844655848
n= 51 D(0,1,n)=  -3.69445268333
n= 52 D(0,1,n)=  -0.361526117158
n= 53 D(0,1,n)=  -0.777825615031
n= 54 D(0,1,n)=  -3.39790329606
n= 55 D(0,1,n)=  -3.2585240112
n= 56 D(0,1,n)=  -0.135874152588
n= 57 D(0,1,n)=  3.7610514737
n= 58 D(0,1,n)=  4.74988991057
n= 59 D(0,1,n)=  -0.24578393269
n= 60 D(0,1,n)=  1.87456225242
n= 61 D(0,1,n)=  2.27431240939
n= 62 D(0,1,n)=  -5.51262423537
n= 63 D(0,1,n)=  0.38072073122
n= 64 D(0,1,n)=  0.156353812769
n= 65 D(0,1,n)=  0.160454956558
n= 66 D(0,1,n)=  -2.0219632459
n= 67 D(0,1,n)=  -4.21923717797
n= 68 D(0,1,n)=  1.08644957981
n= 69 D(0,1,n)=  8.82926116067
n= 70 D(0,1,n)=  6.13452323043
n= 71 D(0,1,n)=  -0.417265113186
n= 72 D(0,1,n)=  -0.19074109584
n= 73 D(0,1,n)=  -0.235868836929
n= 74 D(0,1,n)=  -0.375614872664
n= 75 D(0,1,n)=  -0.522347475672
n= 76 D(0,1,n)=  0.698507023374
n= 77 D(0,1,n)=  0.176557231918
v=  [0.00012555543036966448, -4.2082867762197542e-05, -0.00054667172738559987, -0.00058412651849984822, 0.00021458628773516608, -0.00011549470652163979, 0.00059486634651632518, -0.00068885589601949779, 0.00038083749497253179, -0.00017408200398294756, 0.00042773832809310297, 0.00051774983778574547, -0.00014851365167658636, -0.00012655692777663742, 0.0009887963182718272, 0.00015938204398992497, 9.8844464782336374e-05, -0.00010770730109191626, -0.0037449331151659885, -0.0008981794825843821, 4.473636027689988e-05, -0.0013645883971396882, -0.00051351488191591591, -0.0024176100348699127, 0.0011732284671713772, 0.00083027569335486495, -0.00011803882657402327, 0.000720713614756681, 0.00060841003402135906, 0.00034729861598141053, 0.00032522793974393364, -0.00057597779363600487, -0.00011409820128691662, -0.00013873526684099002, -0.00071479121659511358, -0.00059823714131323883, 0.0016262023267560881, 0.0008517396549901601, 0.00039710483815733977, 0.00058427210921699931, 0.00038296858979927948, -6.3892488713775934e-06, -0.002298387315355394, 0.0031225237252185583, 9.613880206317123e-05, -0.00066999495635072836, 0.0011132270016731261, 0.000290105069372102, 0.0012634919265363453, 6.1673749449092186e-05, 0.00035117451687934211, -0.00052497615761167623, -0.00081651956013372069, -0.00071906786240235286, -0.00014393091336498514, 0.00044741923330208127, 7.5829008514702922e-05, -0.0037024147366987309, -0.0022338587937069491, 0.00028049914235872157, 0.00017099721438846151, -0.00015236309119608481, -0.00016281529777821202, -0.0021630440026290422, -0.0021525513866899985, -0.00067274176495524533, 0.0002224721240157862, -5.0977184307560008e-05, -0.00016089215802461603, 0.00043693098926954723, 0.00099420398020430068, 0.00079509789748358249, -2.6867916061541268e-05, -0.00028059575725483644, 8.2388506087585967e-05, -0.00064260242840166249, -0.00093419304303334733, 0.00024559228452041704]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999816
Pold_max = 1.9998625
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998625
den_err = 1.9994625
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999877
Pold_max = 1.9999816
den_err = 1.9999453
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999514
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999876
Pold_max = 1.9999877
den_err = 1.9999471
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999470
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999876
Pold_max = 1.9999876
den_err = 1.9999470
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999608
Pold_max = 1.9999998
den_err = 0.39998939
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9995324
Pold_max = 1.7416281
den_err = 0.31998615
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.7075198
Pold_max = 1.6043087
den_err = 0.25590222
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6374553
Pold_max = 1.4714810
den_err = 0.15305546
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5961155
Pold_max = 1.3882128
den_err = 0.13113982
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5681215
Pold_max = 1.3254102
den_err = 0.10930239
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5491420
Pold_max = 1.3510285
den_err = 0.089386987
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5362412
Pold_max = 1.3787885
den_err = 0.072543838
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5274261
Pold_max = 1.4128592
den_err = 0.058657802
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5213691
Pold_max = 1.4375356
den_err = 0.047339040
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5171881
Pold_max = 1.4555137
den_err = 0.038165437
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5142943
Pold_max = 1.4686848
den_err = 0.030753192
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5122904
Pold_max = 1.4783855
den_err = 0.024774302
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5109061
Pold_max = 1.4855672
den_err = 0.019956158
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5099552
Pold_max = 1.4909119
den_err = 0.016075377
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5093087
Pold_max = 1.4949107
den_err = 0.012950328
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5088761
Pold_max = 1.4979196
den_err = 0.010433991
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5085938
Pold_max = 1.5001974
den_err = 0.0084076806
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5084169
Pold_max = 1.5019331
den_err = 0.0067757405
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5083133
Pold_max = 1.5032653
den_err = 0.0054611552
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5082604
Pold_max = 1.5042956
den_err = 0.0044019539
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5082420
Pold_max = 1.5050991
den_err = 0.0035482895
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5082465
Pold_max = 1.5057314
den_err = 0.0028600736
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5082659
Pold_max = 1.5062335
den_err = 0.0023050678
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5082944
Pold_max = 1.5066361
den_err = 0.0020364406
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5083279
Pold_max = 1.5069621
den_err = 0.0018222984
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5083636
Pold_max = 1.5072285
den_err = 0.0016328847
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5083998
Pold_max = 1.5074484
den_err = 0.0014651838
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5084350
Pold_max = 1.5076314
den_err = 0.0013165204
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5084685
Pold_max = 1.5077851
den_err = 0.0011845411
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5084999
Pold_max = 1.5079151
den_err = 0.0010671872
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5085288
Pold_max = 1.5080258
den_err = 0.00096266463
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5085552
Pold_max = 1.5081206
den_err = 0.00086941324
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5085790
Pold_max = 1.5082022
den_err = 0.00078607763
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5086004
Pold_max = 1.5082728
den_err = 0.00071148057
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5086195
Pold_max = 1.5083341
den_err = 0.00064459901
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5086364
Pold_max = 1.5083873
den_err = 0.00058454299
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5086512
Pold_max = 1.5084338
den_err = 0.00053053722
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5086642
Pold_max = 1.5084743
den_err = 0.00048190509
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5086755
Pold_max = 1.5085097
den_err = 0.00043805501
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5086853
Pold_max = 1.5085406
den_err = 0.00039846859
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5086937
Pold_max = 1.5085676
den_err = 0.00036269058
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5087009
Pold_max = 1.5085911
den_err = 0.00033032032
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5087070
Pold_max = 1.5086116
den_err = 0.00030100435
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5087121
Pold_max = 1.5086295
den_err = 0.00027443017
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5087163
Pold_max = 1.5086450
den_err = 0.00025032091
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5087198
Pold_max = 1.5086584
den_err = 0.00022843069
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5087226
Pold_max = 1.5086700
den_err = 0.00020854077
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5087248
Pold_max = 1.5086799
den_err = 0.00019045611
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5087265
Pold_max = 1.5086885
den_err = 0.00017400255
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5087278
Pold_max = 1.5086957
den_err = 0.00015902423
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5087287
Pold_max = 1.5087019
den_err = 0.00014538149
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5087292
Pold_max = 1.5087071
den_err = 0.00013294896
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5087295
Pold_max = 1.5087114
den_err = 0.00012161396
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5087295
Pold_max = 1.5087150
den_err = 0.00011127507
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5087293
Pold_max = 1.5087179
den_err = 0.00010184087
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5087290
Pold_max = 1.5087202
den_err = 9.3228895e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5087285
Pold_max = 1.5087220
den_err = 8.5364639e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5087279
Pold_max = 1.5087234
den_err = 7.8180748e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5087272
Pold_max = 1.5087244
den_err = 7.1616262e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5087264
Pold_max = 1.5087251
den_err = 6.5615967e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5087255
Pold_max = 1.5087255
den_err = 6.0129806e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5087247
Pold_max = 1.5087257
den_err = 5.5112370e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5087237
Pold_max = 1.5087257
den_err = 5.0522434e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5087228
Pold_max = 1.5087255
den_err = 4.6322548e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5087219
Pold_max = 1.5087251
den_err = 4.2478673e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5087209
Pold_max = 1.5087247
den_err = 3.8959848e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5087199
Pold_max = 1.5087241
den_err = 3.5737904e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5087190
Pold_max = 1.5087235
den_err = 3.2787193e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5087181
Pold_max = 1.5087228
den_err = 3.0084355e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5087172
Pold_max = 1.5087220
den_err = 2.7608104e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5087163
Pold_max = 1.5087212
den_err = 2.5339035e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5087154
Pold_max = 1.5087204
den_err = 2.3259454e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5087146
Pold_max = 1.5087196
den_err = 2.1353218e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5087138
Pold_max = 1.5087187
den_err = 1.9605595e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5087130
Pold_max = 1.5087179
den_err = 1.8003138e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5087122
Pold_max = 1.5087171
den_err = 1.6533566e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5087115
Pold_max = 1.5087163
den_err = 1.5185662e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5087108
Pold_max = 1.5087154
den_err = 1.3949179e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5087101
Pold_max = 1.5087147
den_err = 1.2814748e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5087095
Pold_max = 1.5087139
den_err = 1.1773810e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5087088
Pold_max = 1.5087131
den_err = 1.0871272e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5087083
Pold_max = 1.5087124
den_err = 1.0181105e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5087077
Pold_max = 1.5087117
den_err = 9.5343789e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 7.0670000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7280000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -505.82127
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.2760000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -506.12225
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Nuclear-nuclear calculations, time = 3.3380000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.409
actual force: n=  0 MOL[i].f[n]=  0.019476143832
all forces: n= 

s=  0 force(s,n)=  (0.019476143832-0j)
s=  1 force(s,n)=  (0.015976910371-0j)
actual force: n=  1 MOL[i].f[n]=  0.016964494385
all forces: n= 

s=  0 force(s,n)=  (0.016964494385-0j)
s=  1 force(s,n)=  (0.0164958907594-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0377774181266
all forces: n= 

s=  0 force(s,n)=  (-0.0377774181266-0j)
s=  1 force(s,n)=  (-0.0370871841807-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0162790399965
all forces: n= 

s=  0 force(s,n)=  (-0.0162790399965-0j)
s=  1 force(s,n)=  (-0.016273338286-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0715023615151
all forces: n= 

s=  0 force(s,n)=  (-0.0715023615151-0j)
s=  1 force(s,n)=  (-0.0717035956059-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0979612041612
all forces: n= 

s=  0 force(s,n)=  (-0.0979612041612-0j)
s=  1 force(s,n)=  (-0.0959850166791-0j)
actual force: n=  6 MOL[i].f[n]=  0.0686763270502
all forces: n= 

s=  0 force(s,n)=  (0.0686763270502-0j)
s=  1 force(s,n)=  (0.044928226638-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0225198600166
all forces: n= 

s=  0 force(s,n)=  (-0.0225198600166-0j)
s=  1 force(s,n)=  (-0.030339128412-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0607879173456
all forces: n= 

s=  0 force(s,n)=  (-0.0607879173456-0j)
s=  1 force(s,n)=  (-0.0626946790945-0j)
actual force: n=  9 MOL[i].f[n]=  0.0414847297127
all forces: n= 

s=  0 force(s,n)=  (0.0414847297127-0j)
s=  1 force(s,n)=  (0.042763701643-0j)
actual force: n=  10 MOL[i].f[n]=  -0.055293801665
all forces: n= 

s=  0 force(s,n)=  (-0.055293801665-0j)
s=  1 force(s,n)=  (-0.0552450134977-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0859736882012
all forces: n= 

s=  0 force(s,n)=  (-0.0859736882012-0j)
s=  1 force(s,n)=  (-0.0878420027252-0j)
actual force: n=  12 MOL[i].f[n]=  -0.106198954045
all forces: n= 

s=  0 force(s,n)=  (-0.106198954045-0j)
s=  1 force(s,n)=  (-0.106335473886-0j)
actual force: n=  13 MOL[i].f[n]=  0.0374707760211
all forces: n= 

s=  0 force(s,n)=  (0.0374707760211-0j)
s=  1 force(s,n)=  (0.0374056091955-0j)
actual force: n=  14 MOL[i].f[n]=  0.139220839298
all forces: n= 

s=  0 force(s,n)=  (0.139220839298-0j)
s=  1 force(s,n)=  (0.139950484092-0j)
actual force: n=  15 MOL[i].f[n]=  0.0174496609118
all forces: n= 

s=  0 force(s,n)=  (0.0174496609118-0j)
s=  1 force(s,n)=  (0.0181268744373-0j)
actual force: n=  16 MOL[i].f[n]=  0.0255417826501
all forces: n= 

s=  0 force(s,n)=  (0.0255417826501-0j)
s=  1 force(s,n)=  (0.0253237822424-0j)
actual force: n=  17 MOL[i].f[n]=  0.113686859345
all forces: n= 

s=  0 force(s,n)=  (0.113686859345-0j)
s=  1 force(s,n)=  (0.112588856607-0j)
actual force: n=  18 MOL[i].f[n]=  -0.101726836498
all forces: n= 

s=  0 force(s,n)=  (-0.101726836498-0j)
s=  1 force(s,n)=  (-0.102233412471-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0196501881985
all forces: n= 

s=  0 force(s,n)=  (-0.0196501881985-0j)
s=  1 force(s,n)=  (-0.0194222974337-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00687859612188
all forces: n= 

s=  0 force(s,n)=  (-0.00687859612188-0j)
s=  1 force(s,n)=  (-0.00643395322924-0j)
actual force: n=  21 MOL[i].f[n]=  0.0094547490061
all forces: n= 

s=  0 force(s,n)=  (0.0094547490061-0j)
s=  1 force(s,n)=  (0.00815872033617-0j)
actual force: n=  22 MOL[i].f[n]=  0.0260616525498
all forces: n= 

s=  0 force(s,n)=  (0.0260616525498-0j)
s=  1 force(s,n)=  (0.0257567082765-0j)
actual force: n=  23 MOL[i].f[n]=  0.0482707767348
all forces: n= 

s=  0 force(s,n)=  (0.0482707767348-0j)
s=  1 force(s,n)=  (0.0486084616311-0j)
actual force: n=  24 MOL[i].f[n]=  0.0859399034565
all forces: n= 

s=  0 force(s,n)=  (0.0859399034565-0j)
s=  1 force(s,n)=  (0.08643020714-0j)
actual force: n=  25 MOL[i].f[n]=  0.0720455964257
all forces: n= 

s=  0 force(s,n)=  (0.0720455964257-0j)
s=  1 force(s,n)=  (0.0724402046551-0j)
actual force: n=  26 MOL[i].f[n]=  0.012489040756
all forces: n= 

s=  0 force(s,n)=  (0.012489040756-0j)
s=  1 force(s,n)=  (0.0131405320433-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00658523766486
all forces: n= 

s=  0 force(s,n)=  (-0.00658523766486-0j)
s=  1 force(s,n)=  (-0.00663887200175-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00563094766926
all forces: n= 

s=  0 force(s,n)=  (-0.00563094766926-0j)
s=  1 force(s,n)=  (-0.00554853273914-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0150875205192
all forces: n= 

s=  0 force(s,n)=  (-0.0150875205192-0j)
s=  1 force(s,n)=  (-0.0149424831077-0j)
actual force: n=  30 MOL[i].f[n]=  0.0128476817862
all forces: n= 

s=  0 force(s,n)=  (0.0128476817862-0j)
s=  1 force(s,n)=  (0.0127708969065-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00660793611245
all forces: n= 

s=  0 force(s,n)=  (-0.00660793611245-0j)
s=  1 force(s,n)=  (-0.00658225393404-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0218929323496
all forces: n= 

s=  0 force(s,n)=  (-0.0218929323496-0j)
s=  1 force(s,n)=  (-0.0218364489066-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0867804563586
all forces: n= 

s=  0 force(s,n)=  (-0.0867804563586-0j)
s=  1 force(s,n)=  (0.00939434269016-0j)
actual force: n=  34 MOL[i].f[n]=  0.123753398595
all forces: n= 

s=  0 force(s,n)=  (0.123753398595-0j)
s=  1 force(s,n)=  (0.109086991289-0j)
actual force: n=  35 MOL[i].f[n]=  0.115345274833
all forces: n= 

s=  0 force(s,n)=  (0.115345274833-0j)
s=  1 force(s,n)=  (0.21598272416-0j)
actual force: n=  36 MOL[i].f[n]=  0.0551423490178
all forces: n= 

s=  0 force(s,n)=  (0.0551423490178-0j)
s=  1 force(s,n)=  (0.0399349727602-0j)
actual force: n=  37 MOL[i].f[n]=  -0.1406316096
all forces: n= 

s=  0 force(s,n)=  (-0.1406316096-0j)
s=  1 force(s,n)=  (-0.147781124688-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0506825794357
all forces: n= 

s=  0 force(s,n)=  (-0.0506825794357-0j)
s=  1 force(s,n)=  (-0.0530819409191-0j)
actual force: n=  39 MOL[i].f[n]=  0.012853241313
all forces: n= 

s=  0 force(s,n)=  (0.012853241313-0j)
s=  1 force(s,n)=  (-0.0946704355357-0j)
actual force: n=  40 MOL[i].f[n]=  0.0436314444256
all forces: n= 

s=  0 force(s,n)=  (0.0436314444256-0j)
s=  1 force(s,n)=  (0.0660648279051-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0613053268726
all forces: n= 

s=  0 force(s,n)=  (-0.0613053268726-0j)
s=  1 force(s,n)=  (-0.138953015147-0j)
actual force: n=  42 MOL[i].f[n]=  0.00783442108257
all forces: n= 

s=  0 force(s,n)=  (0.00783442108257-0j)
s=  1 force(s,n)=  (0.0193758986094-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0220152539661
all forces: n= 

s=  0 force(s,n)=  (-0.0220152539661-0j)
s=  1 force(s,n)=  (-0.0199520338244-0j)
actual force: n=  44 MOL[i].f[n]=  0.0122895385153
all forces: n= 

s=  0 force(s,n)=  (0.0122895385153-0j)
s=  1 force(s,n)=  (0.0167396506276-0j)
actual force: n=  45 MOL[i].f[n]=  0.115326096604
all forces: n= 

s=  0 force(s,n)=  (0.115326096604-0j)
s=  1 force(s,n)=  (0.113255911431-0j)
actual force: n=  46 MOL[i].f[n]=  0.0377334278859
all forces: n= 

s=  0 force(s,n)=  (0.0377334278859-0j)
s=  1 force(s,n)=  (0.0362323025521-0j)
actual force: n=  47 MOL[i].f[n]=  0.061922833498
all forces: n= 

s=  0 force(s,n)=  (0.061922833498-0j)
s=  1 force(s,n)=  (0.0248469552947-0j)
actual force: n=  48 MOL[i].f[n]=  -0.182944238636
all forces: n= 

s=  0 force(s,n)=  (-0.182944238636-0j)
s=  1 force(s,n)=  (-0.120866248597-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0282268752235
all forces: n= 

s=  0 force(s,n)=  (-0.0282268752235-0j)
s=  1 force(s,n)=  (-0.0150071343685-0j)
actual force: n=  50 MOL[i].f[n]=  0.152688738131
all forces: n= 

s=  0 force(s,n)=  (0.152688738131-0j)
s=  1 force(s,n)=  (0.102211150718-0j)
actual force: n=  51 MOL[i].f[n]=  -0.129354460499
all forces: n= 

s=  0 force(s,n)=  (-0.129354460499-0j)
s=  1 force(s,n)=  (-0.052549976396-0j)
actual force: n=  52 MOL[i].f[n]=  0.0411282314274
all forces: n= 

s=  0 force(s,n)=  (0.0411282314274-0j)
s=  1 force(s,n)=  (0.0215557883457-0j)
actual force: n=  53 MOL[i].f[n]=  0.0950282934473
all forces: n= 

s=  0 force(s,n)=  (0.0950282934473-0j)
s=  1 force(s,n)=  (0.0723598744995-0j)
actual force: n=  54 MOL[i].f[n]=  0.332746220198
all forces: n= 

s=  0 force(s,n)=  (0.332746220198-0j)
s=  1 force(s,n)=  (0.271381005871-0j)
actual force: n=  55 MOL[i].f[n]=  0.069928349292
all forces: n= 

s=  0 force(s,n)=  (0.069928349292-0j)
s=  1 force(s,n)=  (0.0612334631267-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0251496478625
all forces: n= 

s=  0 force(s,n)=  (-0.0251496478625-0j)
s=  1 force(s,n)=  (-0.0199667260428-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0363959916395
all forces: n= 

s=  0 force(s,n)=  (-0.0363959916395-0j)
s=  1 force(s,n)=  (-0.0345221157956-0j)
actual force: n=  58 MOL[i].f[n]=  -0.013387507611
all forces: n= 

s=  0 force(s,n)=  (-0.013387507611-0j)
s=  1 force(s,n)=  (-0.0147654130141-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0722645696501
all forces: n= 

s=  0 force(s,n)=  (-0.0722645696501-0j)
s=  1 force(s,n)=  (-0.0732085725385-0j)
actual force: n=  60 MOL[i].f[n]=  0.122263078732
all forces: n= 

s=  0 force(s,n)=  (0.122263078732-0j)
s=  1 force(s,n)=  (0.053399082571-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0303720635266
all forces: n= 

s=  0 force(s,n)=  (-0.0303720635266-0j)
s=  1 force(s,n)=  (-0.0211466614109-0j)
actual force: n=  62 MOL[i].f[n]=  -0.092540302509
all forces: n= 

s=  0 force(s,n)=  (-0.092540302509-0j)
s=  1 force(s,n)=  (-0.0460056623945-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0158726795841
all forces: n= 

s=  0 force(s,n)=  (-0.0158726795841-0j)
s=  1 force(s,n)=  (-0.015867122554-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0112850985611
all forces: n= 

s=  0 force(s,n)=  (-0.0112850985611-0j)
s=  1 force(s,n)=  (-0.00911381274684-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0195268054459
all forces: n= 

s=  0 force(s,n)=  (-0.0195268054459-0j)
s=  1 force(s,n)=  (-0.0210872219121-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0439602536804
all forces: n= 

s=  0 force(s,n)=  (-0.0439602536804-0j)
s=  1 force(s,n)=  (-0.00925564458614-0j)
actual force: n=  67 MOL[i].f[n]=  0.0169360513182
all forces: n= 

s=  0 force(s,n)=  (0.0169360513182-0j)
s=  1 force(s,n)=  (0.0300328706924-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0170050735865
all forces: n= 

s=  0 force(s,n)=  (-0.0170050735865-0j)
s=  1 force(s,n)=  (0.0166317324548-0j)
actual force: n=  69 MOL[i].f[n]=  -0.214769647287
all forces: n= 

s=  0 force(s,n)=  (-0.214769647287-0j)
s=  1 force(s,n)=  (-0.213109074959-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0556175588651
all forces: n= 

s=  0 force(s,n)=  (-0.0556175588651-0j)
s=  1 force(s,n)=  (-0.063013162269-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0345876464361
all forces: n= 

s=  0 force(s,n)=  (-0.0345876464361-0j)
s=  1 force(s,n)=  (-0.0333875924992-0j)
actual force: n=  72 MOL[i].f[n]=  0.00492215862613
all forces: n= 

s=  0 force(s,n)=  (0.00492215862613-0j)
s=  1 force(s,n)=  (0.0039974571901-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0183580169208
all forces: n= 

s=  0 force(s,n)=  (-0.0183580169208-0j)
s=  1 force(s,n)=  (-0.0142102397642-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00909797634807
all forces: n= 

s=  0 force(s,n)=  (-0.00909797634807-0j)
s=  1 force(s,n)=  (-0.00951024659799-0j)
actual force: n=  75 MOL[i].f[n]=  0.0344510345601
all forces: n= 

s=  0 force(s,n)=  (0.0344510345601-0j)
s=  1 force(s,n)=  (0.0324275064732-0j)
actual force: n=  76 MOL[i].f[n]=  -0.010096125525
all forces: n= 

s=  0 force(s,n)=  (-0.010096125525-0j)
s=  1 force(s,n)=  (-0.00779803533129-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0424229895867
all forces: n= 

s=  0 force(s,n)=  (-0.0424229895867-0j)
s=  1 force(s,n)=  (-0.0410376761541-0j)
half  5.04534109806 -12.7890677538 -0.0162790399965 -113.534413077
end  5.04534109806 -12.9518581538 -0.0162790399965 0.18671972764
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.04534109806 -12.9518581538 -0.0162790399965
n= 0 D(0,1,n)=  -2.70104161919
n= 1 D(0,1,n)=  2.27436322147
n= 2 D(0,1,n)=  6.31595117311
n= 3 D(0,1,n)=  5.25599847842
n= 4 D(0,1,n)=  0.41443557478
n= 5 D(0,1,n)=  2.38128743803
n= 6 D(0,1,n)=  2.25873718034
n= 7 D(0,1,n)=  -3.53134001339
n= 8 D(0,1,n)=  1.94104760771
n= 9 D(0,1,n)=  -1.90141214638
n= 10 D(0,1,n)=  2.74460282479
n= 11 D(0,1,n)=  -7.58363309354
n= 12 D(0,1,n)=  1.15575555055
n= 13 D(0,1,n)=  -5.22142825131
n= 14 D(0,1,n)=  1.97937422125
n= 15 D(0,1,n)=  -4.53064783832
n= 16 D(0,1,n)=  2.47635441192
n= 17 D(0,1,n)=  -1.75001705209
n= 18 D(0,1,n)=  2.46156649627
n= 19 D(0,1,n)=  1.36555920127
n= 20 D(0,1,n)=  0.137618697235
n= 21 D(0,1,n)=  -1.76754255022
n= 22 D(0,1,n)=  -2.19412189675
n= 23 D(0,1,n)=  -3.33795346363
n= 24 D(0,1,n)=  -0.52630995613
n= 25 D(0,1,n)=  -0.034500177437
n= 26 D(0,1,n)=  0.102910985327
n= 27 D(0,1,n)=  2.76903422325
n= 28 D(0,1,n)=  1.99874537568
n= 29 D(0,1,n)=  1.60860814468
n= 30 D(0,1,n)=  -0.142530118343
n= 31 D(0,1,n)=  -0.403803411304
n= 32 D(0,1,n)=  0.0649923294978
n= 33 D(0,1,n)=  1.21365534587
n= 34 D(0,1,n)=  -1.34941698906
n= 35 D(0,1,n)=  4.65709306743
n= 36 D(0,1,n)=  -1.47279424816
n= 37 D(0,1,n)=  -1.71993122863
n= 38 D(0,1,n)=  -0.599401803157
n= 39 D(0,1,n)=  -6.93226108502
n= 40 D(0,1,n)=  2.68065171584
n= 41 D(0,1,n)=  -7.26735287671
n= 42 D(0,1,n)=  0.0643813851766
n= 43 D(0,1,n)=  -1.10675511898
n= 44 D(0,1,n)=  0.182812838638
n= 45 D(0,1,n)=  3.12465840148
n= 46 D(0,1,n)=  1.34155524179
n= 47 D(0,1,n)=  1.0695614673
n= 48 D(0,1,n)=  -5.02121609568
n= 49 D(0,1,n)=  -4.66969123435
n= 50 D(0,1,n)=  6.05088164064
n= 51 D(0,1,n)=  0.919177761929
n= 52 D(0,1,n)=  -0.0755378336623
n= 53 D(0,1,n)=  -0.483250906464
n= 54 D(0,1,n)=  -2.91298756135
n= 55 D(0,1,n)=  -2.37365484587
n= 56 D(0,1,n)=  -5.53384546517
n= 57 D(0,1,n)=  5.48189839274
n= 58 D(0,1,n)=  4.94759300084
n= 59 D(0,1,n)=  -2.24546736235
n= 60 D(0,1,n)=  -0.677259467168
n= 61 D(0,1,n)=  1.04901704149
n= 62 D(0,1,n)=  2.01193640729
n= 63 D(0,1,n)=  -1.01195359531
n= 64 D(0,1,n)=  -0.102233287287
n= 65 D(0,1,n)=  -0.517031951071
n= 66 D(0,1,n)=  0.432012255267
n= 67 D(0,1,n)=  -2.12550002378
n= 68 D(0,1,n)=  1.52045313045
n= 69 D(0,1,n)=  4.53786834263
n= 70 D(0,1,n)=  3.4039267094
n= 71 D(0,1,n)=  -0.735125608773
n= 72 D(0,1,n)=  -0.137674736915
n= 73 D(0,1,n)=  -0.0598375237624
n= 74 D(0,1,n)=  0.0313575564968
n= 75 D(0,1,n)=  0.0608872042524
n= 76 D(0,1,n)=  0.270947516298
n= 77 D(0,1,n)=  -0.00280712212128
v=  [0.00014334645675155789, -2.6586177567205879e-05, -0.00058118056282683271, -0.00059899706128011692, 0.00014927046284433722, -0.00020498009863331967, 0.00065760065146383626, -0.00070942728977832373, 0.00032530907771898871, -0.00013618662145090305, 0.00037722866392857988, 0.00043921477621877117, -0.0002455240460048848, -9.2328203112728054e-05, 0.0011159714740018685, 0.00017532192307044049, 0.00012217631799145212, -3.8568709799302346e-06, -0.0048522362148428703, -0.0011120730336917197, -3.0137596973734172e-05, -0.0012616728515319601, -0.00022983213265750997, -0.0018921795531758794, 0.0021086897943831434, 0.0016144966028683067, 1.7905178147513308e-05, 0.00064903288301032666, 0.00054711680970658916, 0.00018306999340209795, 0.00046507577493911414, -0.0006479055994312897, -0.00035240416543836972, -0.0002067113393622733, -0.00061785383748152144, -0.00050788593672103756, 0.0022264303107668148, -0.00067904437982320854, -0.00015457826967174787, 0.00059434019251925992, 0.00041714557336145863, -5.4410376211562949e-05, -0.0022131091424802212, 0.0028828862824744586, 0.00022991121217764269, -0.00056464711927895362, 0.0011476956530029757, 0.00034667020741507761, 0.0010963764131131084, 3.5889123595500887e-05, 0.00049065230014715437, -0.00064313859465228631, -0.00077894983089594008, -0.00063226161932222172, 0.00016002539508399113, 0.00051129723286019008, 5.2855361756070047e-05, -0.0040985874256932297, -0.0023795826674157588, -0.0005061053046607095, 0.00028268183111833736, -0.00018010729909133144, -0.00024734881619558393, -0.0023358191316774847, -0.0022753904038763993, -0.00088529228693622292, 0.00018231540512284153, -3.5506476224594314e-05, -0.00017642591642216812, -0.0019008503115665726, 0.00038880330671385902, 0.00041860916129829982, 2.6710094338267656e-05, -0.00048042394163694312, -1.6643546395614443e-05, -0.00026760072119480337, -0.0010440900129332288, -0.00021618466130938257]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999817
Pold_max = 1.9998692
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998692
den_err = 1.9994296
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999877
Pold_max = 1.9999817
den_err = 1.9999455
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999515
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999876
Pold_max = 1.9999877
den_err = 1.9999470
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999470
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999876
Pold_max = 1.9999876
den_err = 1.9999470
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999607
Pold_max = 1.9999998
den_err = 0.39998939
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9996212
Pold_max = 1.7334751
den_err = 0.31998613
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.7049135
Pold_max = 1.5966982
den_err = 0.25592015
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6358194
Pold_max = 1.4641738
den_err = 0.15342092
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5942861
Pold_max = 1.3810338
den_err = 0.13208652
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5659351
Pold_max = 1.3181785
den_err = 0.11001103
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5465827
Pold_max = 1.3530136
den_err = 0.089931773
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5333415
Pold_max = 1.3796026
den_err = 0.072967400
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5242324
Pold_max = 1.4113982
den_err = 0.058988880
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5179277
Pold_max = 1.4357869
den_err = 0.047598699
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5135409
Pold_max = 1.4534760
den_err = 0.038369676
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5104769
Pold_max = 1.4663663
den_err = 0.030914337
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5083328
Pold_max = 1.4758013
den_err = 0.024901902
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5068329
Pold_max = 1.4827364
den_err = 0.020057625
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5057868
Pold_max = 1.4878557
den_err = 0.016156469
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5050615
Pold_max = 1.4916511
den_err = 0.013015521
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5045639
Pold_max = 1.4944782
den_err = 0.010486764
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5042277
Pold_max = 1.4965949
den_err = 0.0084507383
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5040060
Pold_max = 1.4981887
den_err = 0.0068111874
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5038653
Pold_max = 1.4993965
den_err = 0.0054906276
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5037815
Pold_max = 1.5003184
den_err = 0.0044267249
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5037373
Pold_max = 1.5010278
den_err = 0.0035693494
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5037205
Pold_max = 1.5015785
den_err = 0.0028781930
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5037221
Pold_max = 1.5020103
den_err = 0.0023208460
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5037358
Pold_max = 1.5023523
den_err = 0.0020454724
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5037570
Pold_max = 1.5026263
den_err = 0.0018291162
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5037827
Pold_max = 1.5028482
den_err = 0.0016378761
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5038105
Pold_max = 1.5030299
den_err = 0.0014686778
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5038390
Pold_max = 1.5031805
den_err = 0.0013187947
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5038670
Pold_max = 1.5033065
den_err = 0.0011858289
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5038940
Pold_max = 1.5034130
den_err = 0.0010676834
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5039194
Pold_max = 1.5035038
den_err = 0.00096253140
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5039430
Pold_max = 1.5035818
den_err = 0.00086878484
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5039648
Pold_max = 1.5036494
den_err = 0.00078506481
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5039847
Pold_max = 1.5037081
den_err = 0.00071017428
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5040027
Pold_max = 1.5037594
den_err = 0.00064307364
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5040189
Pold_max = 1.5038045
den_err = 0.00058285909
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5040335
Pold_max = 1.5038441
den_err = 0.00052874384
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5040464
Pold_max = 1.5038791
den_err = 0.00048004178
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5040579
Pold_max = 1.5039100
den_err = 0.00043615343
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5040681
Pold_max = 1.5039373
den_err = 0.00039655393
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5040770
Pold_max = 1.5039614
den_err = 0.00036078273
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5040849
Pold_max = 1.5039827
den_err = 0.00032843480
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5040917
Pold_max = 1.5040016
den_err = 0.00029915316
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5040976
Pold_max = 1.5040182
den_err = 0.00027262240
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5041028
Pold_max = 1.5040329
den_err = 0.00024856331
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5041072
Pold_max = 1.5040459
den_err = 0.00022672812
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5041110
Pold_max = 1.5040573
den_err = 0.00020689657
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5041142
Pold_max = 1.5040672
den_err = 0.00018887240
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5041169
Pold_max = 1.5040760
den_err = 0.00017248046
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5041191
Pold_max = 1.5040836
den_err = 0.00015756413
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5041210
Pold_max = 1.5040903
den_err = 0.00014398314
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5041225
Pold_max = 1.5040960
den_err = 0.00013161165
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5041238
Pold_max = 1.5041010
den_err = 0.00012033661
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5041247
Pold_max = 1.5041053
den_err = 0.00011005632
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5041255
Pold_max = 1.5041090
den_err = 0.00010067915
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5041260
Pold_max = 1.5041122
den_err = 9.2122482e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5041264
Pold_max = 1.5041148
den_err = 8.4311717e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5041266
Pold_max = 1.5041171
den_err = 7.7179428e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5041268
Pold_max = 1.5041189
den_err = 7.0664618e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5041268
Pold_max = 1.5041205
den_err = 6.4712057e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5041267
Pold_max = 1.5041217
den_err = 5.9271694e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5041265
Pold_max = 1.5041227
den_err = 5.4298136e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5041263
Pold_max = 1.5041235
den_err = 4.9750189e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5041260
Pold_max = 1.5041241
den_err = 4.5590442e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5041257
Pold_max = 1.5041246
den_err = 4.1784898e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5041253
Pold_max = 1.5041248
den_err = 3.8302651e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5041250
Pold_max = 1.5041250
den_err = 3.5115580e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5041246
Pold_max = 1.5041251
den_err = 3.2198096e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5041242
Pold_max = 1.5041251
den_err = 2.9526894e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5041238
Pold_max = 1.5041250
den_err = 2.7080747e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5041233
Pold_max = 1.5041248
den_err = 2.4840310e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5041229
Pold_max = 1.5041246
den_err = 2.2787944e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5041225
Pold_max = 1.5041243
den_err = 2.0907564e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5041221
Pold_max = 1.5041241
den_err = 1.9184496e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5041217
Pold_max = 1.5041237
den_err = 1.7605347e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5041213
Pold_max = 1.5041234
den_err = 1.6157890e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5041209
Pold_max = 1.5041231
den_err = 1.4830961e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5041205
Pold_max = 1.5041227
den_err = 1.3614364e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5041202
Pold_max = 1.5041223
den_err = 1.2498781e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5041198
Pold_max = 1.5041220
den_err = 1.1475698e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5041195
Pold_max = 1.5041216
den_err = 1.0537333e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5041191
Pold_max = 1.5041213
den_err = 9.6765693e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8650000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7270000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -506.64370
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3240000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -506.94966
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3060000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.222
actual force: n=  0 MOL[i].f[n]=  -0.0360484121939
all forces: n= 

s=  0 force(s,n)=  (-0.0360484121939-0j)
s=  1 force(s,n)=  (-0.0396538767108-0j)
actual force: n=  1 MOL[i].f[n]=  0.0092531185947
all forces: n= 

s=  0 force(s,n)=  (0.0092531185947-0j)
s=  1 force(s,n)=  (0.00871503650529-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0285294247437
all forces: n= 

s=  0 force(s,n)=  (-0.0285294247437-0j)
s=  1 force(s,n)=  (-0.0281881208433-0j)
actual force: n=  3 MOL[i].f[n]=  -0.00783008634042
all forces: n= 

s=  0 force(s,n)=  (-0.00783008634042-0j)
s=  1 force(s,n)=  (-0.00818112830425-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0848990375642
all forces: n= 

s=  0 force(s,n)=  (-0.0848990375642-0j)
s=  1 force(s,n)=  (-0.0850338618169-0j)
actual force: n=  5 MOL[i].f[n]=  -0.128924218303
all forces: n= 

s=  0 force(s,n)=  (-0.128924218303-0j)
s=  1 force(s,n)=  (-0.126850752314-0j)
actual force: n=  6 MOL[i].f[n]=  0.0572931241132
all forces: n= 

s=  0 force(s,n)=  (0.0572931241132-0j)
s=  1 force(s,n)=  (0.0334007048647-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0152468751405
all forces: n= 

s=  0 force(s,n)=  (-0.0152468751405-0j)
s=  1 force(s,n)=  (-0.0241572136446-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0532534664797
all forces: n= 

s=  0 force(s,n)=  (-0.0532534664797-0j)
s=  1 force(s,n)=  (-0.0554921981537-0j)
actual force: n=  9 MOL[i].f[n]=  0.0571515403786
all forces: n= 

s=  0 force(s,n)=  (0.0571515403786-0j)
s=  1 force(s,n)=  (0.0584419980847-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0543703972233
all forces: n= 

s=  0 force(s,n)=  (-0.0543703972233-0j)
s=  1 force(s,n)=  (-0.0539462724524-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0944867102819
all forces: n= 

s=  0 force(s,n)=  (-0.0944867102819-0j)
s=  1 force(s,n)=  (-0.0959632521518-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0973930036078
all forces: n= 

s=  0 force(s,n)=  (-0.0973930036078-0j)
s=  1 force(s,n)=  (-0.0974727888724-0j)
actual force: n=  13 MOL[i].f[n]=  0.0408738383426
all forces: n= 

s=  0 force(s,n)=  (0.0408738383426-0j)
s=  1 force(s,n)=  (0.0409506807247-0j)
actual force: n=  14 MOL[i].f[n]=  0.12946541187
all forces: n= 

s=  0 force(s,n)=  (0.12946541187-0j)
s=  1 force(s,n)=  (0.130147195588-0j)
actual force: n=  15 MOL[i].f[n]=  0.0154624834602
all forces: n= 

s=  0 force(s,n)=  (0.0154624834602-0j)
s=  1 force(s,n)=  (0.016107680509-0j)
actual force: n=  16 MOL[i].f[n]=  0.0193024035495
all forces: n= 

s=  0 force(s,n)=  (0.0193024035495-0j)
s=  1 force(s,n)=  (0.0191517231488-0j)
actual force: n=  17 MOL[i].f[n]=  0.1043874021
all forces: n= 

s=  0 force(s,n)=  (0.1043874021-0j)
s=  1 force(s,n)=  (0.103528091137-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0478266002811
all forces: n= 

s=  0 force(s,n)=  (-0.0478266002811-0j)
s=  1 force(s,n)=  (-0.0483455900998-0j)
actual force: n=  19 MOL[i].f[n]=  -0.00519182366016
all forces: n= 

s=  0 force(s,n)=  (-0.00519182366016-0j)
s=  1 force(s,n)=  (-0.00500316334362-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00217813094224
all forces: n= 

s=  0 force(s,n)=  (-0.00217813094224-0j)
s=  1 force(s,n)=  (-0.00170521834995-0j)
actual force: n=  21 MOL[i].f[n]=  0.0208911350488
all forces: n= 

s=  0 force(s,n)=  (0.0208911350488-0j)
s=  1 force(s,n)=  (0.0195680552657-0j)
actual force: n=  22 MOL[i].f[n]=  0.0406055615649
all forces: n= 

s=  0 force(s,n)=  (0.0406055615649-0j)
s=  1 force(s,n)=  (0.0403256172781-0j)
actual force: n=  23 MOL[i].f[n]=  0.0754857307499
all forces: n= 

s=  0 force(s,n)=  (0.0754857307499-0j)
s=  1 force(s,n)=  (0.075825902331-0j)
actual force: n=  24 MOL[i].f[n]=  0.0643676772521
all forces: n= 

s=  0 force(s,n)=  (0.0643676772521-0j)
s=  1 force(s,n)=  (0.064856161519-0j)
actual force: n=  25 MOL[i].f[n]=  0.0582666334508
all forces: n= 

s=  0 force(s,n)=  (0.0582666334508-0j)
s=  1 force(s,n)=  (0.058650469664-0j)
actual force: n=  26 MOL[i].f[n]=  0.0115424774823
all forces: n= 

s=  0 force(s,n)=  (0.0115424774823-0j)
s=  1 force(s,n)=  (0.012169159723-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0074825488311
all forces: n= 

s=  0 force(s,n)=  (-0.0074825488311-0j)
s=  1 force(s,n)=  (-0.00751963553753-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00558012231591
all forces: n= 

s=  0 force(s,n)=  (-0.00558012231591-0j)
s=  1 force(s,n)=  (-0.00550666688275-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0126973577488
all forces: n= 

s=  0 force(s,n)=  (-0.0126973577488-0j)
s=  1 force(s,n)=  (-0.0125293704177-0j)
actual force: n=  30 MOL[i].f[n]=  0.00686833979233
all forces: n= 

s=  0 force(s,n)=  (0.00686833979233-0j)
s=  1 force(s,n)=  (0.00678660995226-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00652769424093
all forces: n= 

s=  0 force(s,n)=  (-0.00652769424093-0j)
s=  1 force(s,n)=  (-0.00651778203883-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0169865787041
all forces: n= 

s=  0 force(s,n)=  (-0.0169865787041-0j)
s=  1 force(s,n)=  (-0.0169162177428-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0813048588264
all forces: n= 

s=  0 force(s,n)=  (-0.0813048588264-0j)
s=  1 force(s,n)=  (0.0170294944267-0j)
actual force: n=  34 MOL[i].f[n]=  0.123741138903
all forces: n= 

s=  0 force(s,n)=  (0.123741138903-0j)
s=  1 force(s,n)=  (0.109818225233-0j)
actual force: n=  35 MOL[i].f[n]=  0.121224858224
all forces: n= 

s=  0 force(s,n)=  (0.121224858224-0j)
s=  1 force(s,n)=  (0.22276786081-0j)
actual force: n=  36 MOL[i].f[n]=  0.0489240852673
all forces: n= 

s=  0 force(s,n)=  (0.0489240852673-0j)
s=  1 force(s,n)=  (0.03323328897-0j)
actual force: n=  37 MOL[i].f[n]=  -0.136059948668
all forces: n= 

s=  0 force(s,n)=  (-0.136059948668-0j)
s=  1 force(s,n)=  (-0.143009875993-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0511939833621
all forces: n= 

s=  0 force(s,n)=  (-0.0511939833621-0j)
s=  1 force(s,n)=  (-0.0531307640157-0j)
actual force: n=  39 MOL[i].f[n]=  -0.043483865802
all forces: n= 

s=  0 force(s,n)=  (-0.043483865802-0j)
s=  1 force(s,n)=  (-0.152001494641-0j)
actual force: n=  40 MOL[i].f[n]=  0.0978194780191
all forces: n= 

s=  0 force(s,n)=  (0.0978194780191-0j)
s=  1 force(s,n)=  (0.119095241171-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0314537191317
all forces: n= 

s=  0 force(s,n)=  (-0.0314537191317-0j)
s=  1 force(s,n)=  (-0.11224210799-0j)
actual force: n=  42 MOL[i].f[n]=  0.0509154017954
all forces: n= 

s=  0 force(s,n)=  (0.0509154017954-0j)
s=  1 force(s,n)=  (0.0631631481301-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0802009282114
all forces: n= 

s=  0 force(s,n)=  (-0.0802009282114-0j)
s=  1 force(s,n)=  (-0.0784927330041-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00549976085399
all forces: n= 

s=  0 force(s,n)=  (-0.00549976085399-0j)
s=  1 force(s,n)=  (-0.000959797395861-0j)
actual force: n=  45 MOL[i].f[n]=  0.156607157731
all forces: n= 

s=  0 force(s,n)=  (0.156607157731-0j)
s=  1 force(s,n)=  (0.155760381859-0j)
actual force: n=  46 MOL[i].f[n]=  0.0276063697819
all forces: n= 

s=  0 force(s,n)=  (0.0276063697819-0j)
s=  1 force(s,n)=  (0.0295504572308-0j)
actual force: n=  47 MOL[i].f[n]=  0.0223455359891
all forces: n= 

s=  0 force(s,n)=  (0.0223455359891-0j)
s=  1 force(s,n)=  (-0.00810704607342-0j)
actual force: n=  48 MOL[i].f[n]=  -0.240154140333
all forces: n= 

s=  0 force(s,n)=  (-0.240154140333-0j)
s=  1 force(s,n)=  (-0.176923777315-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0394846998616
all forces: n= 

s=  0 force(s,n)=  (-0.0394846998616-0j)
s=  1 force(s,n)=  (-0.0268268989772-0j)
actual force: n=  50 MOL[i].f[n]=  0.105440018781
all forces: n= 

s=  0 force(s,n)=  (0.105440018781-0j)
s=  1 force(s,n)=  (0.0519612722558-0j)
actual force: n=  51 MOL[i].f[n]=  -0.139234180247
all forces: n= 

s=  0 force(s,n)=  (-0.139234180247-0j)
s=  1 force(s,n)=  (-0.061906638747-0j)
actual force: n=  52 MOL[i].f[n]=  0.0463487718574
all forces: n= 

s=  0 force(s,n)=  (0.0463487718574-0j)
s=  1 force(s,n)=  (0.0245210160009-0j)
actual force: n=  53 MOL[i].f[n]=  0.114740717286
all forces: n= 

s=  0 force(s,n)=  (0.114740717286-0j)
s=  1 force(s,n)=  (0.0854761568668-0j)
actual force: n=  54 MOL[i].f[n]=  0.290321993033
all forces: n= 

s=  0 force(s,n)=  (0.290321993033-0j)
s=  1 force(s,n)=  (0.227749069119-0j)
actual force: n=  55 MOL[i].f[n]=  0.054831776646
all forces: n= 

s=  0 force(s,n)=  (0.054831776646-0j)
s=  1 force(s,n)=  (0.047898374301-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0294629224026
all forces: n= 

s=  0 force(s,n)=  (-0.0294629224026-0j)
s=  1 force(s,n)=  (-0.0191175160009-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0236509217347
all forces: n= 

s=  0 force(s,n)=  (-0.0236509217347-0j)
s=  1 force(s,n)=  (-0.0216722939074-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00341554181094
all forces: n= 

s=  0 force(s,n)=  (-0.00341554181094-0j)
s=  1 force(s,n)=  (-0.00505912956534-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0325434443961
all forces: n= 

s=  0 force(s,n)=  (-0.0325434443961-0j)
s=  1 force(s,n)=  (-0.0337268859038-0j)
actual force: n=  60 MOL[i].f[n]=  0.115925693692
all forces: n= 

s=  0 force(s,n)=  (0.115925693692-0j)
s=  1 force(s,n)=  (0.0474477824315-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0314757690779
all forces: n= 

s=  0 force(s,n)=  (-0.0314757690779-0j)
s=  1 force(s,n)=  (-0.0209207487232-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0889454565949
all forces: n= 

s=  0 force(s,n)=  (-0.0889454565949-0j)
s=  1 force(s,n)=  (-0.0391456132422-0j)
actual force: n=  63 MOL[i].f[n]=  0.0122733658405
all forces: n= 

s=  0 force(s,n)=  (0.0122733658405-0j)
s=  1 force(s,n)=  (0.0122942473272-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00369807359964
all forces: n= 

s=  0 force(s,n)=  (-0.00369807359964-0j)
s=  1 force(s,n)=  (-0.00194471217699-0j)
actual force: n=  65 MOL[i].f[n]=  -0.011060556758
all forces: n= 

s=  0 force(s,n)=  (-0.011060556758-0j)
s=  1 force(s,n)=  (-0.0124202133268-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0470862491957
all forces: n= 

s=  0 force(s,n)=  (-0.0470862491957-0j)
s=  1 force(s,n)=  (-0.0150895848456-0j)
actual force: n=  67 MOL[i].f[n]=  0.0180122433415
all forces: n= 

s=  0 force(s,n)=  (0.0180122433415-0j)
s=  1 force(s,n)=  (0.0290187059394-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0115867301555
all forces: n= 

s=  0 force(s,n)=  (-0.0115867301555-0j)
s=  1 force(s,n)=  (0.0183403677073-0j)
actual force: n=  69 MOL[i].f[n]=  -0.168073758795
all forces: n= 

s=  0 force(s,n)=  (-0.168073758795-0j)
s=  1 force(s,n)=  (-0.166602558447-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0431653536586
all forces: n= 

s=  0 force(s,n)=  (-0.0431653536586-0j)
s=  1 force(s,n)=  (-0.0504600546646-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0335533072908
all forces: n= 

s=  0 force(s,n)=  (-0.0335533072908-0j)
s=  1 force(s,n)=  (-0.0323855759568-0j)
actual force: n=  72 MOL[i].f[n]=  0.00598565384809
all forces: n= 

s=  0 force(s,n)=  (0.00598565384809-0j)
s=  1 force(s,n)=  (0.00499755392896-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0186013687725
all forces: n= 

s=  0 force(s,n)=  (-0.0186013687725-0j)
s=  1 force(s,n)=  (-0.0140703463162-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00922773762003
all forces: n= 

s=  0 force(s,n)=  (-0.00922773762003-0j)
s=  1 force(s,n)=  (-0.00970244947349-0j)
actual force: n=  75 MOL[i].f[n]=  0.0365809749355
all forces: n= 

s=  0 force(s,n)=  (0.0365809749355-0j)
s=  1 force(s,n)=  (0.0345331910397-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00874370024626
all forces: n= 

s=  0 force(s,n)=  (-0.00874370024626-0j)
s=  1 force(s,n)=  (-0.00674608759742-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0430486467133
all forces: n= 

s=  0 force(s,n)=  (-0.0430486467133-0j)
s=  1 force(s,n)=  (-0.0416329070669-0j)
half  5.03336115684 -13.1146485538 -0.00783008634042 -113.556275319
end  5.03336115684 -13.1929494172 -0.00783008634042 0.20749246635
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.03336115684 -13.1929494172 -0.00783008634042
n= 0 D(0,1,n)=  -2.81632213273
n= 1 D(0,1,n)=  1.26102375514
n= 2 D(0,1,n)=  0.9769877645
n= 3 D(0,1,n)=  4.08347308101
n= 4 D(0,1,n)=  0.53472444182
n= 5 D(0,1,n)=  0.924873570922
n= 6 D(0,1,n)=  0.00722736038952
n= 7 D(0,1,n)=  -2.70845868843
n= 8 D(0,1,n)=  -0.844013628617
n= 9 D(0,1,n)=  -3.45503398039
n= 10 D(0,1,n)=  2.96856182182
n= 11 D(0,1,n)=  -5.32958728828
n= 12 D(0,1,n)=  -0.589201256762
n= 13 D(0,1,n)=  -4.27110389489
n= 14 D(0,1,n)=  1.49843765764
n= 15 D(0,1,n)=  1.10640540819
n= 16 D(0,1,n)=  2.27128337173
n= 17 D(0,1,n)=  2.27397547587
n= 18 D(0,1,n)=  1.73433479433
n= 19 D(0,1,n)=  1.04412215041
n= 20 D(0,1,n)=  0.0819547789459
n= 21 D(0,1,n)=  -0.878112294281
n= 22 D(0,1,n)=  -1.50590429893
n= 23 D(0,1,n)=  -2.20529932304
n= 24 D(0,1,n)=  -0.585956111739
n= 25 D(0,1,n)=  -0.229527552064
n= 26 D(0,1,n)=  0.01013361308
n= 27 D(0,1,n)=  1.75979699799
n= 28 D(0,1,n)=  1.0634935391
n= 29 D(0,1,n)=  0.77963082955
n= 30 D(0,1,n)=  0.0748332686341
n= 31 D(0,1,n)=  -0.465352058846
n= 32 D(0,1,n)=  -0.283432164991
n= 33 D(0,1,n)=  -0.268699535086
n= 34 D(0,1,n)=  3.31526137871
n= 35 D(0,1,n)=  -0.316721777021
n= 36 D(0,1,n)=  -0.378670705331
n= 37 D(0,1,n)=  0.715500083646
n= 38 D(0,1,n)=  -1.02178488459
n= 39 D(0,1,n)=  -1.94920682475
n= 40 D(0,1,n)=  -3.42878332514
n= 41 D(0,1,n)=  2.65051696082
n= 42 D(0,1,n)=  0.0118160953072
n= 43 D(0,1,n)=  -0.726080852447
n= 44 D(0,1,n)=  -0.197711528719
n= 45 D(0,1,n)=  1.67483943932
n= 46 D(0,1,n)=  1.19167549845
n= 47 D(0,1,n)=  0.611558968856
n= 48 D(0,1,n)=  0.102847848511
n= 49 D(0,1,n)=  -2.3519013573
n= 50 D(0,1,n)=  1.72312072548
n= 51 D(0,1,n)=  0.989743905102
n= 52 D(0,1,n)=  0.851153824522
n= 53 D(0,1,n)=  -0.785122184149
n= 54 D(0,1,n)=  -3.16291551525
n= 55 D(0,1,n)=  -2.54912187611
n= 56 D(0,1,n)=  2.6327391777
n= 57 D(0,1,n)=  -3.34637615745
n= 58 D(0,1,n)=  2.51768876253
n= 59 D(0,1,n)=  0.595674863736
n= 60 D(0,1,n)=  -1.67654622417
n= 61 D(0,1,n)=  -0.166629270657
n= 62 D(0,1,n)=  0.670753155905
n= 63 D(0,1,n)=  0.454372883465
n= 64 D(0,1,n)=  -0.0424325572933
n= 65 D(0,1,n)=  0.152291359896
n= 66 D(0,1,n)=  2.10410581043
n= 67 D(0,1,n)=  -2.48148575882
n= 68 D(0,1,n)=  -3.13827101497
n= 69 D(0,1,n)=  5.08489781467
n= 70 D(0,1,n)=  2.96395713294
n= 71 D(0,1,n)=  -1.17100383248
n= 72 D(0,1,n)=  -0.090559719103
n= 73 D(0,1,n)=  0.018397092876
n= 74 D(0,1,n)=  -0.0314662151506
n= 75 D(0,1,n)=  0.00890574969626
n= 76 D(0,1,n)=  0.209938637234
n= 77 D(0,1,n)=  -0.258235060888
v=  [0.0001104170299668224, -1.8133658503226391e-05, -0.0006072415609716281, -0.00060614967187163098, 7.1717070852173363e-05, -0.0003227495189491593, 0.00070993665243965665, -0.00072335497280451386, 0.00027666321459337027, -8.3979954083343095e-05, 0.00032756250928648841, 0.00035290325737494862, -0.00033449039948535897, -5.4990856328196822e-05, 0.0012342352626644759, 0.00018944655952530271, 0.0001398086364700895, 9.1498710736746377e-05, -0.0053728318075256763, -0.0011685863651762702, -5.3846691121182486e-05, -0.0010342715148573623, 0.00021216199330612826, -0.0010705125622577111, 0.0028093360642761863, 0.0022487326220845044, 0.00014354578129711316, 0.00056758486202186371, 0.00048637682260283097, 4.4858444935301062e-05, 0.00053983809138886799, -0.0007189599673401814, -0.000537304157412311, -0.00027039831695869251, -0.00052092606151766846, -0.00041292919070005251, 0.0027589720974811418, -0.0021600655939745883, -0.00071182804183895533, 0.00056027880889334759, 0.00049376863125765922, -7.9048415494610742e-05, -0.0016588917484247599, 0.002009894066626306, 0.00017004596470933411, -0.00042158994642102878, 0.0011729134608674645, 0.00036708236003251809, 0.00087700092054998678, -1.7927592843258047e-07, 0.00058696942390755469, -0.00077032593704365532, -0.00073661125350640876, -0.00052744851330325225, 0.00042522811086945607, 0.00056138484739451378, 2.594163415818803e-05, -0.0043560292163620021, -0.0024167610577455951, -0.00086034277133734778, 0.00038857738686107858, -0.00020885971758262257, -0.00032859852242473898, -0.0022022227621597682, -0.0023156441707356907, -0.0010056871522830309, 0.00013930315850514352, -1.9052690544604622e-05, -0.00018701013800395222, -0.0037303438896176782, -8.1054319359269471e-05, 5.3379272641845934e-05, 9.1864318019737958e-05, -0.00068290102643711798, -0.00011708805859549342, 0.00013058552276774786, -0.0011392657474655209, -0.00068477192484349512]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999814
Pold_max = 1.9998686
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998686
den_err = 1.9993556
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999873
Pold_max = 1.9999814
den_err = 1.9999438
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999498
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999872
Pold_max = 1.9999873
den_err = 1.9999468
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999468
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999872
Pold_max = 1.9999872
den_err = 1.9999468
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999598
Pold_max = 1.9999998
den_err = 0.39998936
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9996851
Pold_max = 1.7246036
den_err = 0.31998570
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.7020463
Pold_max = 1.5885680
den_err = 0.25593309
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6348597
Pold_max = 1.4564253
den_err = 0.15350292
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5931256
Pold_max = 1.3733505
den_err = 0.13275632
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5642826
Pold_max = 1.3154651
den_err = 0.11021707
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5443964
Pold_max = 1.3536122
den_err = 0.089971643
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5306618
Pold_max = 1.3808257
den_err = 0.072938948
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5211238
Pold_max = 1.4101943
den_err = 0.058931454
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5144561
Pold_max = 1.4342878
den_err = 0.047530025
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5097659
Pold_max = 1.4516550
den_err = 0.038298375
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5064495
Pold_max = 1.4642152
den_err = 0.030844785
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5040958
Pold_max = 1.4733253
den_err = 0.024836325
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5024217
Pold_max = 1.4799502
den_err = 0.019997093
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5012304
Pold_max = 1.4847793
den_err = 0.016101397
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5003839
Pold_max = 1.4883078
den_err = 0.012965945
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4997846
Pold_max = 1.4908923
den_err = 0.010442505
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4993629
Pold_max = 1.4927906
den_err = 0.0084114937
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4990691
Pold_max = 1.4941894
den_err = 0.0067765913
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4988674
Pold_max = 1.4952241
den_err = 0.0054602885
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4987317
Pold_max = 1.4959931
den_err = 0.0044002481
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4986434
Pold_max = 1.4965680
den_err = 0.0035463518
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4985889
Pold_max = 1.4970007
den_err = 0.0028583112
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4985582
Pold_max = 1.4973293
den_err = 0.0023037411
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4985442
Pold_max = 1.4975812
den_err = 0.0020307788
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4985417
Pold_max = 1.4977766
den_err = 0.0018141505
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4985469
Pold_max = 1.4979301
den_err = 0.0016228517
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4985571
Pold_max = 1.4980524
den_err = 0.0014537676
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4985704
Pold_max = 1.4981513
den_err = 0.0013041359
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4985853
Pold_max = 1.4982325
den_err = 0.0011715284
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4986009
Pold_max = 1.4983001
den_err = 0.0010538221
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4986166
Pold_max = 1.4983571
den_err = 0.00094916828
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4986318
Pold_max = 1.4984059
den_err = 0.00085596094
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4986463
Pold_max = 1.4984480
den_err = 0.00077280626
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4986600
Pold_max = 1.4984848
den_err = 0.00069849513
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4986726
Pold_max = 1.4985171
den_err = 0.00063197826
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4986842
Pold_max = 1.4985457
den_err = 0.00057234417
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4986948
Pold_max = 1.4985710
den_err = 0.00051880010
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4987044
Pold_max = 1.4985937
den_err = 0.00047065538
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4987130
Pold_max = 1.4986139
den_err = 0.00042730714
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4987208
Pold_max = 1.4986320
den_err = 0.00038822809
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4987277
Pold_max = 1.4986482
den_err = 0.00035295603
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4987338
Pold_max = 1.4986627
den_err = 0.00032108489
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4987392
Pold_max = 1.4986757
den_err = 0.00029225716
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4987440
Pold_max = 1.4986873
den_err = 0.00026615731
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4987482
Pold_max = 1.4986977
den_err = 0.00024250629
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4987518
Pold_max = 1.4987070
den_err = 0.00022105675
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4987550
Pold_max = 1.4987152
den_err = 0.00020158900
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4987578
Pold_max = 1.4987225
den_err = 0.00018390751
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4987602
Pold_max = 1.4987290
den_err = 0.00016783793
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4987622
Pold_max = 1.4987348
den_err = 0.00015322449
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4987639
Pold_max = 1.4987399
den_err = 0.00013992783
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4987654
Pold_max = 1.4987443
den_err = 0.00012782301
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4987666
Pold_max = 1.4987482
den_err = 0.00011679791
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4987677
Pold_max = 1.4987517
den_err = 0.00010675172
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4987685
Pold_max = 1.4987547
den_err = 9.7593704e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4987692
Pold_max = 1.4987573
den_err = 8.9242098e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4987697
Pold_max = 1.4987595
den_err = 8.1623128e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4987701
Pold_max = 1.4987614
den_err = 7.4670165e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4987705
Pold_max = 1.4987631
den_err = 6.8322969e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4987707
Pold_max = 1.4987645
den_err = 6.2527034e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4987708
Pold_max = 1.4987657
den_err = 5.7232994e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4987709
Pold_max = 1.4987667
den_err = 5.2396107e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4987709
Pold_max = 1.4987675
den_err = 4.7975793e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4987709
Pold_max = 1.4987682
den_err = 4.3935218e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4987709
Pold_max = 1.4987688
den_err = 4.0240934e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4987708
Pold_max = 1.4987692
den_err = 3.6862544e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4987706
Pold_max = 1.4987695
den_err = 3.3772412e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4987705
Pold_max = 1.4987698
den_err = 3.0945399e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4987703
Pold_max = 1.4987699
den_err = 2.8358626e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4987702
Pold_max = 1.4987701
den_err = 2.5991263e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4987700
Pold_max = 1.4987701
den_err = 2.3824336e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4987698
Pold_max = 1.4987701
den_err = 2.1840557e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4987696
Pold_max = 1.4987701
den_err = 2.0024165e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4987694
Pold_max = 1.4987700
den_err = 1.8360792e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4987692
Pold_max = 1.4987700
den_err = 1.6837330e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4987690
Pold_max = 1.4987698
den_err = 1.5441819e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4987688
Pold_max = 1.4987697
den_err = 1.4163345e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4987686
Pold_max = 1.4987696
den_err = 1.2991943e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4987684
Pold_max = 1.4987694
den_err = 1.1918514e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4987682
Pold_max = 1.4987693
den_err = 1.0934746e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4987681
Pold_max = 1.4987691
den_err = 1.0033048e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4987679
Pold_max = 1.4987689
den_err = 9.2064798e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8330000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -507.47458
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3380000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -507.78542
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3240000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.239
actual force: n=  0 MOL[i].f[n]=  -0.11045400546
all forces: n= 

s=  0 force(s,n)=  (-0.11045400546-0j)
s=  1 force(s,n)=  (-0.114126461481-0j)
actual force: n=  1 MOL[i].f[n]=  -0.00413620115589
all forces: n= 

s=  0 force(s,n)=  (-0.00413620115589-0j)
s=  1 force(s,n)=  (-0.00470579933188-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0232684518595
all forces: n= 

s=  0 force(s,n)=  (-0.0232684518595-0j)
s=  1 force(s,n)=  (-0.0230539796755-0j)
actual force: n=  3 MOL[i].f[n]=  0.00509114402398
all forces: n= 

s=  0 force(s,n)=  (0.00509114402398-0j)
s=  1 force(s,n)=  (0.00451007605272-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0891958264879
all forces: n= 

s=  0 force(s,n)=  (-0.0891958264879-0j)
s=  1 force(s,n)=  (-0.0892209345215-0j)
actual force: n=  5 MOL[i].f[n]=  -0.141787197092
all forces: n= 

s=  0 force(s,n)=  (-0.141787197092-0j)
s=  1 force(s,n)=  (-0.139648936534-0j)
actual force: n=  6 MOL[i].f[n]=  0.0428961900347
all forces: n= 

s=  0 force(s,n)=  (0.0428961900347-0j)
s=  1 force(s,n)=  (0.0189154973327-0j)
actual force: n=  7 MOL[i].f[n]=  -0.00907549333377
all forces: n= 

s=  0 force(s,n)=  (-0.00907549333377-0j)
s=  1 force(s,n)=  (-0.01863890551-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0429514524508
all forces: n= 

s=  0 force(s,n)=  (-0.0429514524508-0j)
s=  1 force(s,n)=  (-0.0453581826672-0j)
actual force: n=  9 MOL[i].f[n]=  0.0818826942114
all forces: n= 

s=  0 force(s,n)=  (0.0818826942114-0j)
s=  1 force(s,n)=  (0.0831658403552-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0444572088643
all forces: n= 

s=  0 force(s,n)=  (-0.0444572088643-0j)
s=  1 force(s,n)=  (-0.0439123099065-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0987046273853
all forces: n= 

s=  0 force(s,n)=  (-0.0987046273853-0j)
s=  1 force(s,n)=  (-0.100160489356-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0859326543208
all forces: n= 

s=  0 force(s,n)=  (-0.0859326543208-0j)
s=  1 force(s,n)=  (-0.0860690032318-0j)
actual force: n=  13 MOL[i].f[n]=  0.0421090667249
all forces: n= 

s=  0 force(s,n)=  (0.0421090667249-0j)
s=  1 force(s,n)=  (0.0422130643689-0j)
actual force: n=  14 MOL[i].f[n]=  0.113583882717
all forces: n= 

s=  0 force(s,n)=  (0.113583882717-0j)
s=  1 force(s,n)=  (0.114289202086-0j)
actual force: n=  15 MOL[i].f[n]=  0.0141016195064
all forces: n= 

s=  0 force(s,n)=  (0.0141016195064-0j)
s=  1 force(s,n)=  (0.0147831566132-0j)
actual force: n=  16 MOL[i].f[n]=  0.011511188241
all forces: n= 

s=  0 force(s,n)=  (0.011511188241-0j)
s=  1 force(s,n)=  (0.0114369569176-0j)
actual force: n=  17 MOL[i].f[n]=  0.0907739433113
all forces: n= 

s=  0 force(s,n)=  (0.0907739433113-0j)
s=  1 force(s,n)=  (0.089949621308-0j)
actual force: n=  18 MOL[i].f[n]=  0.0284601870334
all forces: n= 

s=  0 force(s,n)=  (0.0284601870334-0j)
s=  1 force(s,n)=  (0.0279358059737-0j)
actual force: n=  19 MOL[i].f[n]=  0.0153732786404
all forces: n= 

s=  0 force(s,n)=  (0.0153732786404-0j)
s=  1 force(s,n)=  (0.0155200945759-0j)
actual force: n=  20 MOL[i].f[n]=  0.00623357293286
all forces: n= 

s=  0 force(s,n)=  (0.00623357293286-0j)
s=  1 force(s,n)=  (0.00673722334698-0j)
actual force: n=  21 MOL[i].f[n]=  0.0261982333076
all forces: n= 

s=  0 force(s,n)=  (0.0261982333076-0j)
s=  1 force(s,n)=  (0.0248348893329-0j)
actual force: n=  22 MOL[i].f[n]=  0.0470811922223
all forces: n= 

s=  0 force(s,n)=  (0.0470811922223-0j)
s=  1 force(s,n)=  (0.0468112226878-0j)
actual force: n=  23 MOL[i].f[n]=  0.0866143067998
all forces: n= 

s=  0 force(s,n)=  (0.0866143067998-0j)
s=  1 force(s,n)=  (0.0869533333026-0j)
actual force: n=  24 MOL[i].f[n]=  0.0304761658327
all forces: n= 

s=  0 force(s,n)=  (0.0304761658327-0j)
s=  1 force(s,n)=  (0.0309503310844-0j)
actual force: n=  25 MOL[i].f[n]=  0.0357513508095
all forces: n= 

s=  0 force(s,n)=  (0.0357513508095-0j)
s=  1 force(s,n)=  (0.0361136372901-0j)
actual force: n=  26 MOL[i].f[n]=  0.00874900886903
all forces: n= 

s=  0 force(s,n)=  (0.00874900886903-0j)
s=  1 force(s,n)=  (0.00933030219554-0j)
actual force: n=  27 MOL[i].f[n]=  -0.007390203176
all forces: n= 

s=  0 force(s,n)=  (-0.007390203176-0j)
s=  1 force(s,n)=  (-0.00740586479393-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00329709898006
all forces: n= 

s=  0 force(s,n)=  (-0.00329709898006-0j)
s=  1 force(s,n)=  (-0.00323223688161-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0070034650283
all forces: n= 

s=  0 force(s,n)=  (-0.0070034650283-0j)
s=  1 force(s,n)=  (-0.0068109983802-0j)
actual force: n=  30 MOL[i].f[n]=  -0.00156351742246
all forces: n= 

s=  0 force(s,n)=  (-0.00156351742246-0j)
s=  1 force(s,n)=  (-0.00165203654658-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00618036258703
all forces: n= 

s=  0 force(s,n)=  (-0.00618036258703-0j)
s=  1 force(s,n)=  (-0.00617884088354-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0095288038637
all forces: n= 

s=  0 force(s,n)=  (-0.0095288038637-0j)
s=  1 force(s,n)=  (-0.00945129016398-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0693482206121
all forces: n= 

s=  0 force(s,n)=  (-0.0693482206121-0j)
s=  1 force(s,n)=  (0.031174015619-0j)
actual force: n=  34 MOL[i].f[n]=  0.111981517149
all forces: n= 

s=  0 force(s,n)=  (0.111981517149-0j)
s=  1 force(s,n)=  (0.0984938941147-0j)
actual force: n=  35 MOL[i].f[n]=  0.117908117039
all forces: n= 

s=  0 force(s,n)=  (0.117908117039-0j)
s=  1 force(s,n)=  (0.220519629941-0j)
actual force: n=  36 MOL[i].f[n]=  0.0383900951523
all forces: n= 

s=  0 force(s,n)=  (0.0383900951523-0j)
s=  1 force(s,n)=  (0.0221897047035-0j)
actual force: n=  37 MOL[i].f[n]=  -0.118109459029
all forces: n= 

s=  0 force(s,n)=  (-0.118109459029-0j)
s=  1 force(s,n)=  (-0.124569227831-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0475054558977
all forces: n= 

s=  0 force(s,n)=  (-0.0475054558977-0j)
s=  1 force(s,n)=  (-0.0489714909635-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0890036997423
all forces: n= 

s=  0 force(s,n)=  (-0.0890036997423-0j)
s=  1 force(s,n)=  (-0.198980976501-0j)
actual force: n=  40 MOL[i].f[n]=  0.14152270853
all forces: n= 

s=  0 force(s,n)=  (0.14152270853-0j)
s=  1 force(s,n)=  (0.161364925224-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0030101791688
all forces: n= 

s=  0 force(s,n)=  (-0.0030101791688-0j)
s=  1 force(s,n)=  (-0.0867513738522-0j)
actual force: n=  42 MOL[i].f[n]=  0.0847865527742
all forces: n= 

s=  0 force(s,n)=  (0.0847865527742-0j)
s=  1 force(s,n)=  (0.0976698584247-0j)
actual force: n=  43 MOL[i].f[n]=  -0.128464841518
all forces: n= 

s=  0 force(s,n)=  (-0.128464841518-0j)
s=  1 force(s,n)=  (-0.126938111582-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0206390566433
all forces: n= 

s=  0 force(s,n)=  (-0.0206390566433-0j)
s=  1 force(s,n)=  (-0.0160662971205-0j)
actual force: n=  45 MOL[i].f[n]=  0.188433878088
all forces: n= 

s=  0 force(s,n)=  (0.188433878088-0j)
s=  1 force(s,n)=  (0.189479975452-0j)
actual force: n=  46 MOL[i].f[n]=  0.0173699660495
all forces: n= 

s=  0 force(s,n)=  (0.0173699660495-0j)
s=  1 force(s,n)=  (0.0222763648839-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0188340201561
all forces: n= 

s=  0 force(s,n)=  (-0.0188340201561-0j)
s=  1 force(s,n)=  (-0.043702996734-0j)
actual force: n=  48 MOL[i].f[n]=  -0.290492749321
all forces: n= 

s=  0 force(s,n)=  (-0.290492749321-0j)
s=  1 force(s,n)=  (-0.226987721892-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0528934992201
all forces: n= 

s=  0 force(s,n)=  (-0.0528934992201-0j)
s=  1 force(s,n)=  (-0.0409817165128-0j)
actual force: n=  50 MOL[i].f[n]=  0.0524530965964
all forces: n= 

s=  0 force(s,n)=  (0.0524530965964-0j)
s=  1 force(s,n)=  (-0.00338658913089-0j)
actual force: n=  51 MOL[i].f[n]=  -0.144554657521
all forces: n= 

s=  0 force(s,n)=  (-0.144554657521-0j)
s=  1 force(s,n)=  (-0.0673256740681-0j)
actual force: n=  52 MOL[i].f[n]=  0.0505831528468
all forces: n= 

s=  0 force(s,n)=  (0.0505831528468-0j)
s=  1 force(s,n)=  (0.0267524587876-0j)
actual force: n=  53 MOL[i].f[n]=  0.131520487139
all forces: n= 

s=  0 force(s,n)=  (0.131520487139-0j)
s=  1 force(s,n)=  (0.0969830295719-0j)
actual force: n=  54 MOL[i].f[n]=  0.205920093989
all forces: n= 

s=  0 force(s,n)=  (0.205920093989-0j)
s=  1 force(s,n)=  (0.143148103354-0j)
actual force: n=  55 MOL[i].f[n]=  0.0297036337526
all forces: n= 

s=  0 force(s,n)=  (0.0297036337526-0j)
s=  1 force(s,n)=  (0.0248988794664-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0330308622445
all forces: n= 

s=  0 force(s,n)=  (-0.0330308622445-0j)
s=  1 force(s,n)=  (-0.018086130814-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00638486575249
all forces: n= 

s=  0 force(s,n)=  (-0.00638486575249-0j)
s=  1 force(s,n)=  (-0.00429106247129-0j)
actual force: n=  58 MOL[i].f[n]=  0.00898510769069
all forces: n= 

s=  0 force(s,n)=  (0.00898510769069-0j)
s=  1 force(s,n)=  (0.00718113348989-0j)
actual force: n=  59 MOL[i].f[n]=  0.0106733784175
all forces: n= 

s=  0 force(s,n)=  (0.0106733784175-0j)
s=  1 force(s,n)=  (0.00920781263239-0j)
actual force: n=  60 MOL[i].f[n]=  0.103413697399
all forces: n= 

s=  0 force(s,n)=  (0.103413697399-0j)
s=  1 force(s,n)=  (0.0360734066694-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0330500267042
all forces: n= 

s=  0 force(s,n)=  (-0.0330500267042-0j)
s=  1 force(s,n)=  (-0.0211901331341-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0833441192961
all forces: n= 

s=  0 force(s,n)=  (-0.0833441192961-0j)
s=  1 force(s,n)=  (-0.0307225300418-0j)
actual force: n=  63 MOL[i].f[n]=  0.0406984065152
all forces: n= 

s=  0 force(s,n)=  (0.0406984065152-0j)
s=  1 force(s,n)=  (0.0407352173705-0j)
actual force: n=  64 MOL[i].f[n]=  0.00344701772053
all forces: n= 

s=  0 force(s,n)=  (0.00344701772053-0j)
s=  1 force(s,n)=  (0.00485719963546-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00202247192288
all forces: n= 

s=  0 force(s,n)=  (-0.00202247192288-0j)
s=  1 force(s,n)=  (-0.00323361684948-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0430538717122
all forces: n= 

s=  0 force(s,n)=  (-0.0430538717122-0j)
s=  1 force(s,n)=  (-0.0141084106606-0j)
actual force: n=  67 MOL[i].f[n]=  0.0191407601537
all forces: n= 

s=  0 force(s,n)=  (0.0191407601537-0j)
s=  1 force(s,n)=  (0.0278881335395-0j)
actual force: n=  68 MOL[i].f[n]=  -0.00946161243985
all forces: n= 

s=  0 force(s,n)=  (-0.00946161243985-0j)
s=  1 force(s,n)=  (0.0168991707037-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0835972180706
all forces: n= 

s=  0 force(s,n)=  (-0.0835972180706-0j)
s=  1 force(s,n)=  (-0.082534455033-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0210818085505
all forces: n= 

s=  0 force(s,n)=  (-0.0210818085505-0j)
s=  1 force(s,n)=  (-0.0283540768255-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0313784167427
all forces: n= 

s=  0 force(s,n)=  (-0.0313784167427-0j)
s=  1 force(s,n)=  (-0.0302534782319-0j)
actual force: n=  72 MOL[i].f[n]=  0.00733688317362
all forces: n= 

s=  0 force(s,n)=  (0.00733688317362-0j)
s=  1 force(s,n)=  (0.00625621142097-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0180107694595
all forces: n= 

s=  0 force(s,n)=  (-0.0180107694595-0j)
s=  1 force(s,n)=  (-0.0129879845085-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00796461845946
all forces: n= 

s=  0 force(s,n)=  (-0.00796461845946-0j)
s=  1 force(s,n)=  (-0.00851712134782-0j)
actual force: n=  75 MOL[i].f[n]=  0.03368982207
all forces: n= 

s=  0 force(s,n)=  (0.03368982207-0j)
s=  1 force(s,n)=  (0.0316595769205-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0066073446409
all forces: n= 

s=  0 force(s,n)=  (-0.0066073446409-0j)
s=  1 force(s,n)=  (-0.00489768755221-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0380749831709
all forces: n= 

s=  0 force(s,n)=  (-0.0380749831709-0j)
s=  1 force(s,n)=  (-0.0366938232249-0j)
half  5.0212381634 -13.2712502806 0.00509114402398 -113.574983875
end  5.0212381634 -13.2203388403 0.00509114402398 0.22624543907
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.0212381634 -13.2203388403 0.00509114402398
n= 0 D(0,1,n)=  -1.48360345777
n= 1 D(0,1,n)=  2.43291872994
n= 2 D(0,1,n)=  -2.05346397064
n= 3 D(0,1,n)=  0.213821370915
n= 4 D(0,1,n)=  -1.47819234977
n= 5 D(0,1,n)=  -1.35812109378
n= 6 D(0,1,n)=  0.665263460309
n= 7 D(0,1,n)=  -3.19577846102
n= 8 D(0,1,n)=  -0.760681321362
n= 9 D(0,1,n)=  -2.0063329132
n= 10 D(0,1,n)=  5.35961738489
n= 11 D(0,1,n)=  -2.34272442586
n= 12 D(0,1,n)=  1.83740436919
n= 13 D(0,1,n)=  0.106015066485
n= 14 D(0,1,n)=  1.98989084288
n= 15 D(0,1,n)=  0.483687253778
n= 16 D(0,1,n)=  -3.52925649933
n= 17 D(0,1,n)=  1.31617532648
n= 18 D(0,1,n)=  1.37022577892
n= 19 D(0,1,n)=  0.0598435758226
n= 20 D(0,1,n)=  1.28527633904
n= 21 D(0,1,n)=  0.217326645413
n= 22 D(0,1,n)=  0.849535339476
n= 23 D(0,1,n)=  1.24774729433
n= 24 D(0,1,n)=  0.80258979158
n= 25 D(0,1,n)=  0.353408118839
n= 26 D(0,1,n)=  -0.0426870664408
n= 27 D(0,1,n)=  -1.59482722196
n= 28 D(0,1,n)=  -1.00139727213
n= 29 D(0,1,n)=  -0.892161322081
n= 30 D(0,1,n)=  0.0967482839248
n= 31 D(0,1,n)=  -0.485547264595
n= 32 D(0,1,n)=  -0.0437192928513
n= 33 D(0,1,n)=  -2.59936594519
n= 34 D(0,1,n)=  3.20187099553
n= 35 D(0,1,n)=  -0.333560240451
n= 36 D(0,1,n)=  0.435011907827
n= 37 D(0,1,n)=  -0.356873262648
n= 38 D(0,1,n)=  0.839150306774
n= 39 D(0,1,n)=  0.628680037954
n= 40 D(0,1,n)=  -2.27115007352
n= 41 D(0,1,n)=  -0.742815079524
n= 42 D(0,1,n)=  0.194372895343
n= 43 D(0,1,n)=  0.15754114836
n= 44 D(0,1,n)=  0.101279409006
n= 45 D(0,1,n)=  2.10395526631
n= 46 D(0,1,n)=  -0.517972544667
n= 47 D(0,1,n)=  0.985586314336
n= 48 D(0,1,n)=  -0.177554576871
n= 49 D(0,1,n)=  -1.86708028274
n= 50 D(0,1,n)=  0.163028204334
n= 51 D(0,1,n)=  0.781982733913
n= 52 D(0,1,n)=  0.480877995277
n= 53 D(0,1,n)=  0.235667504349
n= 54 D(0,1,n)=  -8.52972888731
n= 55 D(0,1,n)=  -1.48913822768
n= 56 D(0,1,n)=  1.5811677032
n= 57 D(0,1,n)=  0.335843300299
n= 58 D(0,1,n)=  1.14813700157
n= 59 D(0,1,n)=  -0.977774652266
n= 60 D(0,1,n)=  -0.260632296986
n= 61 D(0,1,n)=  0.927533367938
n= 62 D(0,1,n)=  0.80724362596
n= 63 D(0,1,n)=  -0.331327364864
n= 64 D(0,1,n)=  -0.278382015062
n= 65 D(0,1,n)=  0.00683905644026
n= 66 D(0,1,n)=  2.07416851923
n= 67 D(0,1,n)=  -0.927283415648
n= 68 D(0,1,n)=  -0.41421935694
n= 69 D(0,1,n)=  4.80041928132
n= 70 D(0,1,n)=  2.28876292899
n= 71 D(0,1,n)=  -0.496625059309
n= 72 D(0,1,n)=  -0.112664553204
n= 73 D(0,1,n)=  -0.158883122184
n= 74 D(0,1,n)=  -0.0643440111207
n= 75 D(0,1,n)=  0.0545363211338
n= 76 D(0,1,n)=  0.19087313788
n= 77 D(0,1,n)=  -0.0361550345
v=  [9.5197403356931304e-06, -2.1911986724657816e-05, -0.00062849677681251935, -0.00060149902447316093, -9.7613427334901957e-06, -0.00045226898573009615, 0.00074912137274009459, -0.00073164523512348823, 0.00023742801329873378, -9.1819249920485978e-06, 0.00028695183283065088, 0.00026273876460003996, -0.00041298797751068396, -1.6525155752100462e-05, 0.0013379916259057788, 0.00020232807687435483, 0.0001503238521846967, 0.00017441869911668801, -0.0050630408575230703, -0.0010012472472332916, 1.4006147601116945e-05, -0.00074910207534390242, 0.00072464377175372242, -0.00012771031166569004, 0.0031410710720147571, 0.002637888354553173, 0.00023877930052664247, 0.00048714202937559417, 0.00045048769003708011, -3.1374718321278186e-05, 0.00052281910458168196, -0.00078623360805638238, -0.00064102579486555579, -0.00032471953018288566, -0.00043320972479639309, -0.00032057048401673728, 0.0031768507303231537, -0.0034456945841844213, -0.0012289279574372975, 0.00049056124572056145, 0.00060462490353519838, -8.1406321480202037e-05, -0.00073598471690765712, 0.00061154607793609034, -5.4611482453679352e-05, -0.00024945976884535993, 0.0011887805404549093, 0.00034987789941833127, 0.00061164222267352287, -4.8496316928478298e-05, 0.00063488416685702749, -0.00090237341768290155, -0.00069040466279025469, -0.00040730745886075282, 0.00061333155970008364, 0.0005885184594836536, -4.2313275264700979e-06, -0.0044255288870699286, -0.0023189575877925798, -0.00074416236690725863, 0.00048304351088129799, -0.00023905018557708913, -0.00040473153098946591, -0.0017592180129931811, -0.0022781231631236847, -0.0010277018880824624, 9.9974399481799069e-05, -1.5680297308095032e-06, -0.00019565311158148353, -0.0046403049370742815, -0.00031053114925440431, -0.00028817679376418027, 0.00017172675904128057, -0.00087894940006898203, -0.00020378343821729627, 0.00049730138349851735, -0.0012111871150553061, -0.0010992205436821053]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999806
Pold_max = 1.9998581
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998581
den_err = 1.9992256
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999866
Pold_max = 1.9999806
den_err = 1.9999402
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999479
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999866
Pold_max = 1.9999866
den_err = 1.9999480
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999480
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999866
Pold_max = 1.9999866
den_err = 1.9999480
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999580
Pold_max = 1.9999998
den_err = 0.39998959
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9997254
Pold_max = 1.7161258
den_err = 0.31998484
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6992767
Pold_max = 1.5807920
den_err = 0.25594129
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6343516
Pold_max = 1.4489530
den_err = 0.15328878
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5924067
Pold_max = 1.3658537
den_err = 0.13319679
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5629911
Pold_max = 1.3148168
den_err = 0.11005779
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5424784
Pold_max = 1.3530631
den_err = 0.089651492
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5281647
Pold_max = 1.3804082
den_err = 0.072591502
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5181238
Pold_max = 1.4091784
den_err = 0.058602377
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5110310
Pold_max = 1.4329757
den_err = 0.047233950
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5059857
Pold_max = 1.4500053
den_err = 0.038038127
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5023741
Pold_max = 1.4622105
den_err = 0.030618654
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4997752
Pold_max = 1.4709655
den_err = 0.024641004
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4978970
Pold_max = 1.4772472
den_err = 0.019828900
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4965356
Pold_max = 1.4817528
den_err = 0.015956783
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4955467
Pold_max = 1.4849817
den_err = 0.012841687
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4948279
Pold_max = 1.4872924
den_err = 0.010335758
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4943055
Pold_max = 1.4889433
den_err = 0.0083197867
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4939265
Pold_max = 1.4901202
den_err = 0.0066977958
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4936525
Pold_max = 1.4909573
den_err = 0.0053925788
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4934553
Pold_max = 1.4915511
den_err = 0.0043420620
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4933144
Pold_max = 1.4919714
den_err = 0.0034963533
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4932148
Pold_max = 1.4922682
den_err = 0.0028153579
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4931453
Pold_max = 1.4924774
den_err = 0.0022668554
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4930980
Pold_max = 1.4926249
den_err = 0.0019878421
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4930666
Pold_max = 1.4927290
den_err = 0.0017734583
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4930468
Pold_max = 1.4928028
den_err = 0.0015843685
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4930353
Pold_max = 1.4928555
den_err = 0.0014174446
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4930297
Pold_max = 1.4928938
den_err = 0.0012699135
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4930282
Pold_max = 1.4929221
den_err = 0.0011393377
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4930296
Pold_max = 1.4929436
den_err = 0.0010235874
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4930328
Pold_max = 1.4929605
den_err = 0.00092080888
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4930371
Pold_max = 1.4929743
den_err = 0.00082939258
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4930421
Pold_max = 1.4929860
den_err = 0.00074794281
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4930475
Pold_max = 1.4929962
den_err = 0.00067524982
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4930529
Pold_max = 1.4930054
den_err = 0.00061026466
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4930582
Pold_max = 1.4930138
den_err = 0.00055207712
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4930632
Pold_max = 1.4930216
den_err = 0.00049989633
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4930680
Pold_max = 1.4930289
den_err = 0.00045303407
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4930724
Pold_max = 1.4930358
den_err = 0.00041089031
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4930765
Pold_max = 1.4930422
den_err = 0.00037294088
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4930802
Pold_max = 1.4930483
den_err = 0.00033872690
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4930836
Pold_max = 1.4930539
den_err = 0.00030784573
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4930866
Pold_max = 1.4930592
den_err = 0.00027994331
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4930893
Pold_max = 1.4930641
den_err = 0.00025470760
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4930917
Pold_max = 1.4930686
den_err = 0.00023186296
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4930938
Pold_max = 1.4930727
den_err = 0.00021116539
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4930957
Pold_max = 1.4930765
den_err = 0.00019239845
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4930973
Pold_max = 1.4930800
den_err = 0.00017536975
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4930987
Pold_max = 1.4930831
den_err = 0.00015990794
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4930999
Pold_max = 1.4930859
den_err = 0.00014586013
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4931009
Pold_max = 1.4930885
den_err = 0.00013308967
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4931018
Pold_max = 1.4930908
den_err = 0.00012147423
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4931026
Pold_max = 1.4930928
den_err = 0.00011090411
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4931032
Pold_max = 1.4930946
den_err = 0.00010128084
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4931037
Pold_max = 1.4930962
den_err = 9.2515832e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4931041
Pold_max = 1.4930976
den_err = 8.4529375e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4931045
Pold_max = 1.4930988
den_err = 7.7249606e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4931048
Pold_max = 1.4930999
den_err = 7.0611690e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4931050
Pold_max = 1.4931008
den_err = 6.4557067e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4931051
Pold_max = 1.4931016
den_err = 5.9032797e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4931052
Pold_max = 1.4931023
den_err = 5.3990980e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4931053
Pold_max = 1.4931028
den_err = 4.9388243e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4931053
Pold_max = 1.4931033
den_err = 4.5185280e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4931053
Pold_max = 1.4931037
den_err = 4.1346446e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4931053
Pold_max = 1.4931040
den_err = 3.7839400e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4931052
Pold_max = 1.4931043
den_err = 3.4634776e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4931052
Pold_max = 1.4931045
den_err = 3.1705898e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4931051
Pold_max = 1.4931046
den_err = 2.9028518e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4931050
Pold_max = 1.4931047
den_err = 2.6580589e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4931049
Pold_max = 1.4931048
den_err = 2.4342053e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4931048
Pold_max = 1.4931049
den_err = 2.2294652e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4931047
Pold_max = 1.4931049
den_err = 2.0421766e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4931046
Pold_max = 1.4931049
den_err = 1.8708255e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4931045
Pold_max = 1.4931048
den_err = 1.7140326e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4931044
Pold_max = 1.4931048
den_err = 1.5705404e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4931043
Pold_max = 1.4931047
den_err = 1.4392029e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4931042
Pold_max = 1.4931047
den_err = 1.3189745e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4931041
Pold_max = 1.4931046
den_err = 1.2089018e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4931040
Pold_max = 1.4931045
den_err = 1.1081146e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4931039
Pold_max = 1.4931044
den_err = 1.0158187e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4931038
Pold_max = 1.4931043
den_err = 9.3128902e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8790000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7140000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.27174
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -508.58748
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.239
actual force: n=  0 MOL[i].f[n]=  -0.193754077039
all forces: n= 

s=  0 force(s,n)=  (-0.193754077039-0j)
s=  1 force(s,n)=  (-0.197484114159-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0210203863507
all forces: n= 

s=  0 force(s,n)=  (-0.0210203863507-0j)
s=  1 force(s,n)=  (-0.0216241655002-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0220019155174
all forces: n= 

s=  0 force(s,n)=  (-0.0220019155174-0j)
s=  1 force(s,n)=  (-0.0218702044815-0j)
actual force: n=  3 MOL[i].f[n]=  0.0236753598542
all forces: n= 

s=  0 force(s,n)=  (0.0236753598542-0j)
s=  1 force(s,n)=  (0.0229086277659-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0817815744597
all forces: n= 

s=  0 force(s,n)=  (-0.0817815744597-0j)
s=  1 force(s,n)=  (-0.0816348144781-0j)
actual force: n=  5 MOL[i].f[n]=  -0.132114163751
all forces: n= 

s=  0 force(s,n)=  (-0.132114163751-0j)
s=  1 force(s,n)=  (-0.129935470822-0j)
actual force: n=  6 MOL[i].f[n]=  0.0258008268342
all forces: n= 

s=  0 force(s,n)=  (0.0258008268342-0j)
s=  1 force(s,n)=  (0.00195601950878-0j)
actual force: n=  7 MOL[i].f[n]=  -0.00425791275658
all forces: n= 

s=  0 force(s,n)=  (-0.00425791275658-0j)
s=  1 force(s,n)=  (-0.0143351758967-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0303259195589
all forces: n= 

s=  0 force(s,n)=  (-0.0303259195589-0j)
s=  1 force(s,n)=  (-0.0330027256582-0j)
actual force: n=  9 MOL[i].f[n]=  0.115137107322
all forces: n= 

s=  0 force(s,n)=  (0.115137107322-0j)
s=  1 force(s,n)=  (0.116456741119-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0255925853869
all forces: n= 

s=  0 force(s,n)=  (-0.0255925853869-0j)
s=  1 force(s,n)=  (-0.0250073364057-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0979618645554
all forces: n= 

s=  0 force(s,n)=  (-0.0979618645554-0j)
s=  1 force(s,n)=  (-0.0994921425879-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0715942767371
all forces: n= 

s=  0 force(s,n)=  (-0.0715942767371-0j)
s=  1 force(s,n)=  (-0.0718394264399-0j)
actual force: n=  13 MOL[i].f[n]=  0.0415764076605
all forces: n= 

s=  0 force(s,n)=  (0.0415764076605-0j)
s=  1 force(s,n)=  (0.0416512100727-0j)
actual force: n=  14 MOL[i].f[n]=  0.0922227161547
all forces: n= 

s=  0 force(s,n)=  (0.0922227161547-0j)
s=  1 force(s,n)=  (0.0929609464503-0j)
actual force: n=  15 MOL[i].f[n]=  0.012289407001
all forces: n= 

s=  0 force(s,n)=  (0.012289407001-0j)
s=  1 force(s,n)=  (0.0130458844113-0j)
actual force: n=  16 MOL[i].f[n]=  0.00232268049099
all forces: n= 

s=  0 force(s,n)=  (0.00232268049099-0j)
s=  1 force(s,n)=  (0.00235165546096-0j)
actual force: n=  17 MOL[i].f[n]=  0.0741175861675
all forces: n= 

s=  0 force(s,n)=  (0.0741175861675-0j)
s=  1 force(s,n)=  (0.0732753995099-0j)
actual force: n=  18 MOL[i].f[n]=  0.117277145885
all forces: n= 

s=  0 force(s,n)=  (0.117277145885-0j)
s=  1 force(s,n)=  (0.116748316578-0j)
actual force: n=  19 MOL[i].f[n]=  0.0397281371605
all forces: n= 

s=  0 force(s,n)=  (0.0397281371605-0j)
s=  1 force(s,n)=  (0.0398224666228-0j)
actual force: n=  20 MOL[i].f[n]=  0.0180700770987
all forces: n= 

s=  0 force(s,n)=  (0.0180700770987-0j)
s=  1 force(s,n)=  (0.0186131818078-0j)
actual force: n=  21 MOL[i].f[n]=  0.0237593881829
all forces: n= 

s=  0 force(s,n)=  (0.0237593881829-0j)
s=  1 force(s,n)=  (0.0223433693212-0j)
actual force: n=  22 MOL[i].f[n]=  0.0430248781378
all forces: n= 

s=  0 force(s,n)=  (0.0430248781378-0j)
s=  1 force(s,n)=  (0.0427442846932-0j)
actual force: n=  23 MOL[i].f[n]=  0.0775980017734
all forces: n= 

s=  0 force(s,n)=  (0.0775980017734-0j)
s=  1 force(s,n)=  (0.0779365142918-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0153241591585
all forces: n= 

s=  0 force(s,n)=  (-0.0153241591585-0j)
s=  1 force(s,n)=  (-0.0148724484036-0j)
actual force: n=  25 MOL[i].f[n]=  0.00492180337916
all forces: n= 

s=  0 force(s,n)=  (0.00492180337916-0j)
s=  1 force(s,n)=  (0.00526464010073-0j)
actual force: n=  26 MOL[i].f[n]=  0.00403637976354
all forces: n= 

s=  0 force(s,n)=  (0.00403637976354-0j)
s=  1 force(s,n)=  (0.0045503113249-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00668651058023
all forces: n= 

s=  0 force(s,n)=  (-0.00668651058023-0j)
s=  1 force(s,n)=  (-0.00667531377328-0j)
actual force: n=  28 MOL[i].f[n]=  0.000468102719802
all forces: n= 

s=  0 force(s,n)=  (0.000468102719802-0j)
s=  1 force(s,n)=  (0.000524385556087-0j)
actual force: n=  29 MOL[i].f[n]=  0.00103503976586
all forces: n= 

s=  0 force(s,n)=  (0.00103503976586-0j)
s=  1 force(s,n)=  (0.0012497122044-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0108376083896
all forces: n= 

s=  0 force(s,n)=  (-0.0108376083896-0j)
s=  1 force(s,n)=  (-0.0109329935246-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00554559362059
all forces: n= 

s=  0 force(s,n)=  (-0.00554559362059-0j)
s=  1 force(s,n)=  (-0.00555219442263-0j)
actual force: n=  32 MOL[i].f[n]=  -0.00092010306203
all forces: n= 

s=  0 force(s,n)=  (-0.00092010306203-0j)
s=  1 force(s,n)=  (-0.000838993449842-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0506100836905
all forces: n= 

s=  0 force(s,n)=  (-0.0506100836905-0j)
s=  1 force(s,n)=  (0.0519207315963-0j)
actual force: n=  34 MOL[i].f[n]=  0.0828220643607
all forces: n= 

s=  0 force(s,n)=  (0.0828220643607-0j)
s=  1 force(s,n)=  (0.0695385570956-0j)
actual force: n=  35 MOL[i].f[n]=  0.104546409198
all forces: n= 

s=  0 force(s,n)=  (0.104546409198-0j)
s=  1 force(s,n)=  (0.208379603481-0j)
actual force: n=  36 MOL[i].f[n]=  0.0231384273452
all forces: n= 

s=  0 force(s,n)=  (0.0231384273452-0j)
s=  1 force(s,n)=  (0.00634069961448-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0817254502208
all forces: n= 

s=  0 force(s,n)=  (-0.0817254502208-0j)
s=  1 force(s,n)=  (-0.087353430351-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0379794191842
all forces: n= 

s=  0 force(s,n)=  (-0.0379794191842-0j)
s=  1 force(s,n)=  (-0.0389494062034-0j)
actual force: n=  39 MOL[i].f[n]=  -0.107182975489
all forces: n= 

s=  0 force(s,n)=  (-0.107182975489-0j)
s=  1 force(s,n)=  (-0.218929258995-0j)
actual force: n=  40 MOL[i].f[n]=  0.153437546396
all forces: n= 

s=  0 force(s,n)=  (0.153437546396-0j)
s=  1 force(s,n)=  (0.171241371547-0j)
actual force: n=  41 MOL[i].f[n]=  0.0142859351745
all forces: n= 

s=  0 force(s,n)=  (0.0142859351745-0j)
s=  1 force(s,n)=  (-0.0720623861222-0j)
actual force: n=  42 MOL[i].f[n]=  0.0936572874328
all forces: n= 

s=  0 force(s,n)=  (0.0936572874328-0j)
s=  1 force(s,n)=  (0.107011647224-0j)
actual force: n=  43 MOL[i].f[n]=  -0.144768550699
all forces: n= 

s=  0 force(s,n)=  (-0.144768550699-0j)
s=  1 force(s,n)=  (-0.143141275847-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0247783763426
all forces: n= 

s=  0 force(s,n)=  (-0.0247783763426-0j)
s=  1 force(s,n)=  (-0.0202549097143-0j)
actual force: n=  45 MOL[i].f[n]=  0.207071494781
all forces: n= 

s=  0 force(s,n)=  (0.207071494781-0j)
s=  1 force(s,n)=  (0.211088469846-0j)
actual force: n=  46 MOL[i].f[n]=  0.00686332945845
all forces: n= 

s=  0 force(s,n)=  (0.00686332945845-0j)
s=  1 force(s,n)=  (0.0146465563652-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0601657858768
all forces: n= 

s=  0 force(s,n)=  (-0.0601657858768-0j)
s=  1 force(s,n)=  (-0.079763575448-0j)
actual force: n=  48 MOL[i].f[n]=  -0.327216035393
all forces: n= 

s=  0 force(s,n)=  (-0.327216035393-0j)
s=  1 force(s,n)=  (-0.264016819852-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0650633603403
all forces: n= 

s=  0 force(s,n)=  (-0.0650633603403-0j)
s=  1 force(s,n)=  (-0.0539755639904-0j)
actual force: n=  50 MOL[i].f[n]=  0.00519909082636
all forces: n= 

s=  0 force(s,n)=  (0.00519909082636-0j)
s=  1 force(s,n)=  (-0.0530907139291-0j)
actual force: n=  51 MOL[i].f[n]=  -0.139905377736
all forces: n= 

s=  0 force(s,n)=  (-0.139905377736-0j)
s=  1 force(s,n)=  (-0.0633351814258-0j)
actual force: n=  52 MOL[i].f[n]=  0.0547399929046
all forces: n= 

s=  0 force(s,n)=  (0.0547399929046-0j)
s=  1 force(s,n)=  (0.0289711741804-0j)
actual force: n=  53 MOL[i].f[n]=  0.146006372263
all forces: n= 

s=  0 force(s,n)=  (0.146006372263-0j)
s=  1 force(s,n)=  (0.106566363932-0j)
actual force: n=  54 MOL[i].f[n]=  0.114934181238
all forces: n= 

s=  0 force(s,n)=  (0.114934181238-0j)
s=  1 force(s,n)=  (0.0525696375987-0j)
actual force: n=  55 MOL[i].f[n]=  0.00427059696965
all forces: n= 

s=  0 force(s,n)=  (0.00427059696965-0j)
s=  1 force(s,n)=  (0.00208104787886-0j)
actual force: n=  56 MOL[i].f[n]=  -0.035697407336
all forces: n= 

s=  0 force(s,n)=  (-0.035697407336-0j)
s=  1 force(s,n)=  (-0.0157911705786-0j)
actual force: n=  57 MOL[i].f[n]=  0.0119887387665
all forces: n= 

s=  0 force(s,n)=  (0.0119887387665-0j)
s=  1 force(s,n)=  (0.014178685679-0j)
actual force: n=  58 MOL[i].f[n]=  0.0208541292309
all forces: n= 

s=  0 force(s,n)=  (0.0208541292309-0j)
s=  1 force(s,n)=  (0.0189542771196-0j)
actual force: n=  59 MOL[i].f[n]=  0.0469599933253
all forces: n= 

s=  0 force(s,n)=  (0.0469599933253-0j)
s=  1 force(s,n)=  (0.0452225877736-0j)
actual force: n=  60 MOL[i].f[n]=  0.0849934519831
all forces: n= 

s=  0 force(s,n)=  (0.0849934519831-0j)
s=  1 force(s,n)=  (0.0194767803731-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0346888679887
all forces: n= 

s=  0 force(s,n)=  (-0.0346888679887-0j)
s=  1 force(s,n)=  (-0.0214857746654-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0751252672758
all forces: n= 

s=  0 force(s,n)=  (-0.0751252672758-0j)
s=  1 force(s,n)=  (-0.0197680849795-0j)
actual force: n=  63 MOL[i].f[n]=  0.0633584026465
all forces: n= 

s=  0 force(s,n)=  (0.0633584026465-0j)
s=  1 force(s,n)=  (0.0634446533763-0j)
actual force: n=  64 MOL[i].f[n]=  0.00867441871963
all forces: n= 

s=  0 force(s,n)=  (0.00867441871963-0j)
s=  1 force(s,n)=  (0.00975078713155-0j)
actual force: n=  65 MOL[i].f[n]=  0.00546970167747
all forces: n= 

s=  0 force(s,n)=  (0.00546970167747-0j)
s=  1 force(s,n)=  (0.00436657652025-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0320200322327
all forces: n= 

s=  0 force(s,n)=  (-0.0320200322327-0j)
s=  1 force(s,n)=  (-0.00677637490509-0j)
actual force: n=  67 MOL[i].f[n]=  0.0204328352514
all forces: n= 

s=  0 force(s,n)=  (0.0204328352514-0j)
s=  1 force(s,n)=  (0.0266169000203-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0107077168142
all forces: n= 

s=  0 force(s,n)=  (-0.0107077168142-0j)
s=  1 force(s,n)=  (0.0117081154732-0j)
actual force: n=  69 MOL[i].f[n]=  0.0032383751598
all forces: n= 

s=  0 force(s,n)=  (0.0032383751598-0j)
s=  1 force(s,n)=  (0.00373725828717-0j)
actual force: n=  70 MOL[i].f[n]=  0.000961786995147
all forces: n= 

s=  0 force(s,n)=  (0.000961786995147-0j)
s=  1 force(s,n)=  (-0.00645596644065-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0284733014722
all forces: n= 

s=  0 force(s,n)=  (-0.0284733014722-0j)
s=  1 force(s,n)=  (-0.0273735081465-0j)
actual force: n=  72 MOL[i].f[n]=  0.00890595672852
all forces: n= 

s=  0 force(s,n)=  (0.00890595672852-0j)
s=  1 force(s,n)=  (0.00770927963926-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0167276458899
all forces: n= 

s=  0 force(s,n)=  (-0.0167276458899-0j)
s=  1 force(s,n)=  (-0.0110739898389-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00556026550549
all forces: n= 

s=  0 force(s,n)=  (-0.00556026550549-0j)
s=  1 force(s,n)=  (-0.00620802970712-0j)
actual force: n=  75 MOL[i].f[n]=  0.0259055852843
all forces: n= 

s=  0 force(s,n)=  (0.0259055852843-0j)
s=  1 force(s,n)=  (0.0239251295405-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00392678212203
all forces: n= 

s=  0 force(s,n)=  (-0.00392678212203-0j)
s=  1 force(s,n)=  (-0.00251962600794-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0277357969367
all forces: n= 

s=  0 force(s,n)=  (-0.0277357969367-0j)
s=  1 force(s,n)=  (-0.0264279909413-0j)
half  5.00920818291 -13.1694274001 0.0236753598542 -113.582445084
end  5.00920818291 -12.9326738015 0.0236753598542 0.23367844347
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.00920818291 -12.9326738015 0.0236753598542
n= 0 D(0,1,n)=  0.979686873177
n= 1 D(0,1,n)=  1.34758644628
n= 2 D(0,1,n)=  -3.58248688587
n= 3 D(0,1,n)=  -3.59175490888
n= 4 D(0,1,n)=  -1.07252793836
n= 5 D(0,1,n)=  1.28727869621
n= 6 D(0,1,n)=  3.32286171956
n= 7 D(0,1,n)=  0.634755913324
n= 8 D(0,1,n)=  1.17640036335
n= 9 D(0,1,n)=  -1.75295664817
n= 10 D(0,1,n)=  0.100831743846
n= 11 D(0,1,n)=  -0.650538748918
n= 12 D(0,1,n)=  -0.0161293570475
n= 13 D(0,1,n)=  3.80522413092
n= 14 D(0,1,n)=  0.410763159349
n= 15 D(0,1,n)=  0.232249257719
n= 16 D(0,1,n)=  -3.65165376514
n= 17 D(0,1,n)=  0.711338221801
n= 18 D(0,1,n)=  -1.23574139579
n= 19 D(0,1,n)=  -0.692567946627
n= 20 D(0,1,n)=  -0.105128030378
n= 21 D(0,1,n)=  1.3395721411
n= 22 D(0,1,n)=  1.66108413829
n= 23 D(0,1,n)=  0.0408288696444
n= 24 D(0,1,n)=  -0.610156039255
n= 25 D(0,1,n)=  -0.282988974043
n= 26 D(0,1,n)=  0.115559157047
n= 27 D(0,1,n)=  0.283932581246
n= 28 D(0,1,n)=  -2.13387232828
n= 29 D(0,1,n)=  -0.883901691637
n= 30 D(0,1,n)=  -0.029156619902
n= 31 D(0,1,n)=  0.388155287459
n= 32 D(0,1,n)=  0.201260102606
n= 33 D(0,1,n)=  0.272775458525
n= 34 D(0,1,n)=  -0.289218299158
n= 35 D(0,1,n)=  0.690103243263
n= 36 D(0,1,n)=  0.886090540844
n= 37 D(0,1,n)=  -0.301118398239
n= 38 D(0,1,n)=  -0.412848953955
n= 39 D(0,1,n)=  -1.31009612624
n= 40 D(0,1,n)=  0.928440322843
n= 41 D(0,1,n)=  -0.382302950357
n= 42 D(0,1,n)=  0.252158895189
n= 43 D(0,1,n)=  -0.135034694929
n= 44 D(0,1,n)=  0.120289758486
n= 45 D(0,1,n)=  1.09416634723
n= 46 D(0,1,n)=  -1.13864117578
n= 47 D(0,1,n)=  0.205103076022
n= 48 D(0,1,n)=  1.43031390572
n= 49 D(0,1,n)=  0.383239487581
n= 50 D(0,1,n)=  -2.62582939399
n= 51 D(0,1,n)=  -0.528919185011
n= 52 D(0,1,n)=  0.525233084361
n= 53 D(0,1,n)=  -0.386953728556
n= 54 D(0,1,n)=  -7.85406915759
n= 55 D(0,1,n)=  -1.85925190627
n= 56 D(0,1,n)=  3.10920578194
n= 57 D(0,1,n)=  0.820395386785
n= 58 D(0,1,n)=  0.657421692787
n= 59 D(0,1,n)=  1.98700348411
n= 60 D(0,1,n)=  0.734010981788
n= 61 D(0,1,n)=  -0.150300935391
n= 62 D(0,1,n)=  0.534659159184
n= 63 D(0,1,n)=  1.46643576036
n= 64 D(0,1,n)=  0.210834688344
n= 65 D(0,1,n)=  1.04362501162
n= 66 D(0,1,n)=  -0.0079021411383
n= 67 D(0,1,n)=  -1.04707567268
n= 68 D(0,1,n)=  -2.21578270271
n= 69 D(0,1,n)=  3.83042134461
n= 70 D(0,1,n)=  1.99744205472
n= 71 D(0,1,n)=  0.00633765643795
n= 72 D(0,1,n)=  -0.0245826781042
n= 73 D(0,1,n)=  -0.119767454005
n= 74 D(0,1,n)=  -0.118731105892
n= 75 D(0,1,n)=  0.0163930632731
n= 76 D(0,1,n)=  0.233770498148
n= 77 D(0,1,n)=  -0.275251548814
v=  [-0.00016747032124534548, -4.1113644473148192e-05, -0.00064859503973341216, -0.00057987210718399448, -8.4467001169372097e-05, -0.00057295235061897217, 0.00077268985707866966, -0.00073553474419865792, 0.00020972595689674857, 9.5993274552696415e-05, 0.00026357357244578253, 0.00017325276923290764, -0.00047838776492271933, 2.1453972556384642e-05, 0.0014222350362166996, 0.00021355417820414431, 0.00015244556941210102, 0.00024212347385235255, -0.0037864716489360269, -0.0005688039418415055, 0.00021070008866546332, -0.00049047962047292168, 0.0011929723128283707, 0.00071694888398537787, 0.0029742666227626034, 0.0026914624980669895, 0.00028271555154470304, 0.0004143589354898931, 0.00045558301798050729, -2.0108244493150319e-05, 0.0004048510464360898, -0.00084659774811060692, -0.00065104117534610676, -0.00036436295755825287, -0.00036833430365224566, -0.00023867814798093486, 0.0034287139868943695, -0.0043352813192827242, -0.0016423363561887771, 0.00040660365871768495, 0.0007248141975188761, -7.0215993539926821e-05, 0.0002834808268176654, -0.00096426882444192749, -0.0003243256883971252, -6.0304540871960159e-05, 0.0011950500400291534, 0.00029491778549374184, 0.00031273761565978178, -0.00010793025674178204, 0.00063963342127059666, -0.0010301738841268044, -0.00064040089067249144, -0.00027393386893124046, 0.0007183213907575826, 0.00059241955530676515, -3.6840119141322364e-05, -0.0042950307013950653, -0.002091959061804022, -0.00023299984617886882, 0.00056068314835568003, -0.00027073769881724713, -0.00047335680011748179, -0.0010695577615156572, -0.0021837015624249852, -0.00096816383666665812, 7.0724808643209803e-05, 1.7096913091012522e-05, -0.00020543437392858531, -0.0046050550170352918, -0.00030006203650480414, -0.0005981104952696944, 0.00026866866572579449, -0.0010610308918547989, -0.00026430728267391295, 0.00077928533062432198, -0.0012539303887593918, -0.0014011264613071944]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999806
Pold_max = 1.9998240
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998240
den_err = 1.9990025
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999857
Pold_max = 1.9999806
den_err = 1.9999346
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999486
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999856
Pold_max = 1.9999857
den_err = 1.9999486
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999486
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999856
Pold_max = 1.9999856
den_err = 1.9999486
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999555
Pold_max = 1.9999998
den_err = 0.39998973
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9997480
Pold_max = 1.7089784
den_err = 0.31998360
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6969214
Pold_max = 1.5741364
den_err = 0.25594589
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6339803
Pold_max = 1.4423916
den_err = 0.15397944
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5917828
Pold_max = 1.3591705
den_err = 0.13341629
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5617672
Pold_max = 1.3138607
den_err = 0.10967287
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5406132
Pold_max = 1.3516822
den_err = 0.089129000
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5257142
Pold_max = 1.3787562
den_err = 0.072072502
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5151692
Pold_max = 1.4082192
den_err = 0.058131959
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5076528
Pold_max = 1.4317182
den_err = 0.046823282
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5022551
Pold_max = 1.4484084
den_err = 0.037685849
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4983515
Pold_max = 1.4602573
den_err = 0.030319038
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4955105
Pold_max = 1.4686568
den_err = 0.024387217
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4934315
Pold_max = 1.4745958
den_err = 0.019614296
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4919028
Pold_max = 1.4787787
den_err = 0.015775381
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4907742
Pold_max = 1.4817093
den_err = 0.012688294
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4899383
Pold_max = 1.4837480
den_err = 0.010205951
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4893174
Pold_max = 1.4851532
den_err = 0.0082098361
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4888553
Pold_max = 1.4861102
den_err = 0.0066045713
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4885108
Pold_max = 1.4867517
den_err = 0.0053134605
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4882536
Pold_max = 1.4871724
den_err = 0.0042748580
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4880616
Pold_max = 1.4874401
den_err = 0.0034392293
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4879182
Pold_max = 1.4876028
den_err = 0.0027667767
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4878112
Pold_max = 1.4876945
den_err = 0.0022255271
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4877314
Pold_max = 1.4877393
den_err = 0.0019156737
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4876721
Pold_max = 1.4877536
den_err = 0.0017063287
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4876282
Pold_max = 1.4877492
den_err = 0.0015219453
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4875957
Pold_max = 1.4877338
den_err = 0.0013594169
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4875720
Pold_max = 1.4877127
den_err = 0.0012159898
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4875546
Pold_max = 1.4876893
den_err = 0.0010892446
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4875422
Pold_max = 1.4876658
den_err = 0.00097706812
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4875333
Pold_max = 1.4876436
den_err = 0.00087762218
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4875272
Pold_max = 1.4876233
den_err = 0.00078931194
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4875230
Pold_max = 1.4876053
den_err = 0.00071075557
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4875203
Pold_max = 1.4875897
den_err = 0.00064075645
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4875187
Pold_max = 1.4875763
den_err = 0.00057827813
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4875178
Pold_max = 1.4875651
den_err = 0.00052242224
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4875174
Pold_max = 1.4875558
den_err = 0.00047240917
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4875175
Pold_max = 1.4875482
den_err = 0.00042756134
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4875178
Pold_max = 1.4875421
den_err = 0.00038728881
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4875182
Pold_max = 1.4875372
den_err = 0.00035107694
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4875187
Pold_max = 1.4875333
den_err = 0.00031847583
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4875193
Pold_max = 1.4875303
den_err = 0.00028909132
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4875199
Pold_max = 1.4875280
den_err = 0.00026257732
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4875205
Pold_max = 1.4875262
den_err = 0.00023862926
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4875210
Pold_max = 1.4875250
den_err = 0.00021697853
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4875215
Pold_max = 1.4875241
den_err = 0.00019738770
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4875219
Pold_max = 1.4875234
den_err = 0.00017964648
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4875223
Pold_max = 1.4875231
den_err = 0.00016356823
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4875226
Pold_max = 1.4875228
den_err = 0.00014898696
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4875229
Pold_max = 1.4875227
den_err = 0.00013575480
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4875232
Pold_max = 1.4875227
den_err = 0.00012373978
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4875233
Pold_max = 1.4875227
den_err = 0.00011282390
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4875235
Pold_max = 1.4875228
den_err = 0.00010290153
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4875236
Pold_max = 1.4875229
den_err = 9.3877949e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4875237
Pold_max = 1.4875230
den_err = 8.5668092e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4875237
Pold_max = 1.4875232
den_err = 7.8195492e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4875238
Pold_max = 1.4875233
den_err = 7.1391317e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4875238
Pold_max = 1.4875234
den_err = 6.5193543e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4875237
Pold_max = 1.4875234
den_err = 5.9546219e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4875237
Pold_max = 1.4875235
den_err = 5.4398828e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4875236
Pold_max = 1.4875235
den_err = 4.9705717e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4875236
Pold_max = 1.4875236
den_err = 4.5425598e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4875235
Pold_max = 1.4875236
den_err = 4.1521096e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4875234
Pold_max = 1.4875236
den_err = 3.7958362e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4875233
Pold_max = 1.4875236
den_err = 3.4706713e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4875232
Pold_max = 1.4875235
den_err = 3.1738325e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4875231
Pold_max = 1.4875235
den_err = 2.9027947e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4875230
Pold_max = 1.4875234
den_err = 2.6552656e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4875229
Pold_max = 1.4875234
den_err = 2.4291627e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4875228
Pold_max = 1.4875233
den_err = 2.2225936e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4875227
Pold_max = 1.4875232
den_err = 2.0338377e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4875226
Pold_max = 1.4875232
den_err = 1.8613303e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4875225
Pold_max = 1.4875231
den_err = 1.7036473e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4875225
Pold_max = 1.4875230
den_err = 1.5594927e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4875224
Pold_max = 1.4875229
den_err = 1.4276866e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4875223
Pold_max = 1.4875228
den_err = 1.3071540e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4875222
Pold_max = 1.4875227
den_err = 1.1969158e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4875221
Pold_max = 1.4875226
den_err = 1.0960794e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4875220
Pold_max = 1.4875225
den_err = 1.0038315e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4875220
Pold_max = 1.4875225
den_err = 9.1943021e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7550000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.7430000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.99481
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3070000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -509.31548
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3080000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.113
actual force: n=  0 MOL[i].f[n]=  -0.258602990703
all forces: n= 

s=  0 force(s,n)=  (-0.258602990703-0j)
s=  1 force(s,n)=  (-0.262381317514-0j)
actual force: n=  1 MOL[i].f[n]=  -0.034354934722
all forces: n= 

s=  0 force(s,n)=  (-0.034354934722-0j)
s=  1 force(s,n)=  (-0.0349975300087-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0214293662578
all forces: n= 

s=  0 force(s,n)=  (-0.0214293662578-0j)
s=  1 force(s,n)=  (-0.0213424528366-0j)
actual force: n=  3 MOL[i].f[n]=  0.0461781951313
all forces: n= 

s=  0 force(s,n)=  (0.0461781951313-0j)
s=  1 force(s,n)=  (0.0453177279887-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0639488760266
all forces: n= 

s=  0 force(s,n)=  (-0.0639488760266-0j)
s=  1 force(s,n)=  (-0.063564889248-0j)
actual force: n=  5 MOL[i].f[n]=  -0.102990794651
all forces: n= 

s=  0 force(s,n)=  (-0.102990794651-0j)
s=  1 force(s,n)=  (-0.100815573067-0j)
actual force: n=  6 MOL[i].f[n]=  0.00666169911508
all forces: n= 

s=  0 force(s,n)=  (0.00666169911508-0j)
s=  1 force(s,n)=  (-0.0168166431482-0j)
actual force: n=  7 MOL[i].f[n]=  -0.000862932108828
all forces: n= 

s=  0 force(s,n)=  (-0.000862932108828-0j)
s=  1 force(s,n)=  (-0.0113262075176-0j)
actual force: n=  8 MOL[i].f[n]=  -0.015945173336
all forces: n= 

s=  0 force(s,n)=  (-0.015945173336-0j)
s=  1 force(s,n)=  (-0.0189526341036-0j)
actual force: n=  9 MOL[i].f[n]=  0.151549917152
all forces: n= 

s=  0 force(s,n)=  (0.151549917152-0j)
s=  1 force(s,n)=  (0.152953522113-0j)
actual force: n=  10 MOL[i].f[n]=  -0.00134318277084
all forces: n= 

s=  0 force(s,n)=  (-0.00134318277084-0j)
s=  1 force(s,n)=  (-0.000773073369715-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0923567218671
all forces: n= 

s=  0 force(s,n)=  (-0.0923567218671-0j)
s=  1 force(s,n)=  (-0.0940305437593-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0540799850492
all forces: n= 

s=  0 force(s,n)=  (-0.0540799850492-0j)
s=  1 force(s,n)=  (-0.0544977944391-0j)
actual force: n=  13 MOL[i].f[n]=  0.0398650006422
all forces: n= 

s=  0 force(s,n)=  (0.0398650006422-0j)
s=  1 force(s,n)=  (0.0398519275313-0j)
actual force: n=  14 MOL[i].f[n]=  0.0664241128424
all forces: n= 

s=  0 force(s,n)=  (0.0664241128424-0j)
s=  1 force(s,n)=  (0.0672030385605-0j)
actual force: n=  15 MOL[i].f[n]=  0.00906384520629
all forces: n= 

s=  0 force(s,n)=  (0.00906384520629-0j)
s=  1 force(s,n)=  (0.00994374530188-0j)
actual force: n=  16 MOL[i].f[n]=  -0.00803699610304
all forces: n= 

s=  0 force(s,n)=  (-0.00803699610304-0j)
s=  1 force(s,n)=  (-0.00787132888974-0j)
actual force: n=  17 MOL[i].f[n]=  0.0556543163389
all forces: n= 

s=  0 force(s,n)=  (0.0556543163389-0j)
s=  1 force(s,n)=  (0.0547498510038-0j)
actual force: n=  18 MOL[i].f[n]=  0.191046059145
all forces: n= 

s=  0 force(s,n)=  (0.191046059145-0j)
s=  1 force(s,n)=  (0.190510840246-0j)
actual force: n=  19 MOL[i].f[n]=  0.0607071024715
all forces: n= 

s=  0 force(s,n)=  (0.0607071024715-0j)
s=  1 force(s,n)=  (0.0607402399627-0j)
actual force: n=  20 MOL[i].f[n]=  0.0299341267345
all forces: n= 

s=  0 force(s,n)=  (0.0299341267345-0j)
s=  1 force(s,n)=  (0.0305272745247-0j)
actual force: n=  21 MOL[i].f[n]=  0.0150101198845
all forces: n= 

s=  0 force(s,n)=  (0.0150101198845-0j)
s=  1 force(s,n)=  (0.0135343605394-0j)
actual force: n=  22 MOL[i].f[n]=  0.0298226257438
all forces: n= 

s=  0 force(s,n)=  (0.0298226257438-0j)
s=  1 force(s,n)=  (0.0295096243004-0j)
actual force: n=  23 MOL[i].f[n]=  0.0517995660941
all forces: n= 

s=  0 force(s,n)=  (0.0517995660941-0j)
s=  1 force(s,n)=  (0.0521406562995-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0677886558648
all forces: n= 

s=  0 force(s,n)=  (-0.0677886558648-0j)
s=  1 force(s,n)=  (-0.0673599794533-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0302732378314
all forces: n= 

s=  0 force(s,n)=  (-0.0302732378314-0j)
s=  1 force(s,n)=  (-0.0299419619081-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00194167293968
all forces: n= 

s=  0 force(s,n)=  (-0.00194167293968-0j)
s=  1 force(s,n)=  (-0.00150906225489-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00581963238919
all forces: n= 

s=  0 force(s,n)=  (-0.00581963238919-0j)
s=  1 force(s,n)=  (-0.00577851331993-0j)
actual force: n=  28 MOL[i].f[n]=  0.00471994154619
all forces: n= 

s=  0 force(s,n)=  (0.00471994154619-0j)
s=  1 force(s,n)=  (0.00476811521959-0j)
actual force: n=  29 MOL[i].f[n]=  0.0100001653715
all forces: n= 

s=  0 force(s,n)=  (0.0100001653715-0j)
s=  1 force(s,n)=  (0.010232714783-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0193194976799
all forces: n= 

s=  0 force(s,n)=  (-0.0193194976799-0j)
s=  1 force(s,n)=  (-0.0194199616733-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00468689665859
all forces: n= 

s=  0 force(s,n)=  (-0.00468689665859-0j)
s=  1 force(s,n)=  (-0.00470218061037-0j)
actual force: n=  32 MOL[i].f[n]=  0.00730593704337
all forces: n= 

s=  0 force(s,n)=  (0.00730593704337-0j)
s=  1 force(s,n)=  (0.00738622880516-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0254962426627
all forces: n= 

s=  0 force(s,n)=  (-0.0254962426627-0j)
s=  1 force(s,n)=  (0.0785881895565-0j)
actual force: n=  34 MOL[i].f[n]=  0.0293314048215
all forces: n= 

s=  0 force(s,n)=  (0.0293314048215-0j)
s=  1 force(s,n)=  (0.0161016432421-0j)
actual force: n=  35 MOL[i].f[n]=  0.0802859537508
all forces: n= 

s=  0 force(s,n)=  (0.0802859537508-0j)
s=  1 force(s,n)=  (0.185181508549-0j)
actual force: n=  36 MOL[i].f[n]=  0.00323786366454
all forces: n= 

s=  0 force(s,n)=  (0.00323786366454-0j)
s=  1 force(s,n)=  (-0.014200627937-0j)
actual force: n=  37 MOL[i].f[n]=  -0.020528499242
all forces: n= 

s=  0 force(s,n)=  (-0.020528499242-0j)
s=  1 force(s,n)=  (-0.0250131039559-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0206888456425
all forces: n= 

s=  0 force(s,n)=  (-0.0206888456425-0j)
s=  1 force(s,n)=  (-0.0211594571461-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0930565907383
all forces: n= 

s=  0 force(s,n)=  (-0.0930565907383-0j)
s=  1 force(s,n)=  (-0.206613870378-0j)
actual force: n=  40 MOL[i].f[n]=  0.125077401241
all forces: n= 

s=  0 force(s,n)=  (0.125077401241-0j)
s=  1 force(s,n)=  (0.140079726723-0j)
actual force: n=  41 MOL[i].f[n]=  0.0162296987456
all forces: n= 

s=  0 force(s,n)=  (0.0162296987456-0j)
s=  1 force(s,n)=  (-0.0721042563311-0j)
actual force: n=  42 MOL[i].f[n]=  0.0729083683388
all forces: n= 

s=  0 force(s,n)=  (0.0729083683388-0j)
s=  1 force(s,n)=  (0.0865475524432-0j)
actual force: n=  43 MOL[i].f[n]=  -0.120188995579
all forces: n= 

s=  0 force(s,n)=  (-0.120188995579-0j)
s=  1 force(s,n)=  (-0.118137469994-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0147545101649
all forces: n= 

s=  0 force(s,n)=  (-0.0147545101649-0j)
s=  1 force(s,n)=  (-0.01038575236-0j)
actual force: n=  45 MOL[i].f[n]=  0.210260740886
all forces: n= 

s=  0 force(s,n)=  (0.210260740886-0j)
s=  1 force(s,n)=  (0.218869345176-0j)
actual force: n=  46 MOL[i].f[n]=  -0.00396476391323
all forces: n= 

s=  0 force(s,n)=  (-0.00396476391323-0j)
s=  1 force(s,n)=  (0.00684699769026-0j)
actual force: n=  47 MOL[i].f[n]=  -0.100079441167
all forces: n= 

s=  0 force(s,n)=  (-0.100079441167-0j)
s=  1 force(s,n)=  (-0.114014438878-0j)
actual force: n=  48 MOL[i].f[n]=  -0.344925935137
all forces: n= 

s=  0 force(s,n)=  (-0.344925935137-0j)
s=  1 force(s,n)=  (-0.282894567478-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0736320729797
all forces: n= 

s=  0 force(s,n)=  (-0.0736320729797-0j)
s=  1 force(s,n)=  (-0.063475171093-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0311415930784
all forces: n= 

s=  0 force(s,n)=  (-0.0311415930784-0j)
s=  1 force(s,n)=  (-0.092253844021-0j)
actual force: n=  51 MOL[i].f[n]=  -0.120176662431
all forces: n= 

s=  0 force(s,n)=  (-0.120176662431-0j)
s=  1 force(s,n)=  (-0.0451059121726-0j)
actual force: n=  52 MOL[i].f[n]=  0.0593053890251
all forces: n= 

s=  0 force(s,n)=  (0.0593053890251-0j)
s=  1 force(s,n)=  (0.0316242106143-0j)
actual force: n=  53 MOL[i].f[n]=  0.158333164373
all forces: n= 

s=  0 force(s,n)=  (0.158333164373-0j)
s=  1 force(s,n)=  (0.113766358548-0j)
actual force: n=  54 MOL[i].f[n]=  0.0383041934428
all forces: n= 

s=  0 force(s,n)=  (0.0383041934428-0j)
s=  1 force(s,n)=  (-0.023035082002-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0160640758215
all forces: n= 

s=  0 force(s,n)=  (-0.0160640758215-0j)
s=  1 force(s,n)=  (-0.0150085985851-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0371601206256
all forces: n= 

s=  0 force(s,n)=  (-0.0371601206256-0j)
s=  1 force(s,n)=  (-0.0113252990446-0j)
actual force: n=  57 MOL[i].f[n]=  0.0284995803546
all forces: n= 

s=  0 force(s,n)=  (0.0284995803546-0j)
s=  1 force(s,n)=  (0.0307444393756-0j)
actual force: n=  58 MOL[i].f[n]=  0.0303093065256
all forces: n= 

s=  0 force(s,n)=  (0.0303093065256-0j)
s=  1 force(s,n)=  (0.0283775647074-0j)
actual force: n=  59 MOL[i].f[n]=  0.0718222978246
all forces: n= 

s=  0 force(s,n)=  (0.0718222978246-0j)
s=  1 force(s,n)=  (0.0698621555148-0j)
actual force: n=  60 MOL[i].f[n]=  0.061190869029
all forces: n= 

s=  0 force(s,n)=  (0.061190869029-0j)
s=  1 force(s,n)=  (-0.0014401936405-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0358282685636
all forces: n= 

s=  0 force(s,n)=  (-0.0358282685636-0j)
s=  1 force(s,n)=  (-0.021213684435-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0634421705679
all forces: n= 

s=  0 force(s,n)=  (-0.0634421705679-0j)
s=  1 force(s,n)=  (-0.00538690518989-0j)
actual force: n=  63 MOL[i].f[n]=  0.0742710403779
all forces: n= 

s=  0 force(s,n)=  (0.0742710403779-0j)
s=  1 force(s,n)=  (0.0744693262269-0j)
actual force: n=  64 MOL[i].f[n]=  0.0109080903834
all forces: n= 

s=  0 force(s,n)=  (0.0109080903834-0j)
s=  1 force(s,n)=  (0.0115896805322-0j)
actual force: n=  65 MOL[i].f[n]=  0.00941600901114
all forces: n= 

s=  0 force(s,n)=  (0.00941600901114-0j)
s=  1 force(s,n)=  (0.00838969613928-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0148253284964
all forces: n= 

s=  0 force(s,n)=  (-0.0148253284964-0j)
s=  1 force(s,n)=  (0.00559360029741-0j)
actual force: n=  67 MOL[i].f[n]=  0.0219694268205
all forces: n= 

s=  0 force(s,n)=  (0.0219694268205-0j)
s=  1 force(s,n)=  (0.0251012992861-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0151075058588
all forces: n= 

s=  0 force(s,n)=  (-0.0151075058588-0j)
s=  1 force(s,n)=  (0.00243052128279-0j)
actual force: n=  69 MOL[i].f[n]=  0.0715594222657
all forces: n= 

s=  0 force(s,n)=  (0.0715594222657-0j)
s=  1 force(s,n)=  (0.0713628136046-0j)
actual force: n=  70 MOL[i].f[n]=  0.0176715876807
all forces: n= 

s=  0 force(s,n)=  (0.0176715876807-0j)
s=  1 force(s,n)=  (0.00987736786167-0j)
actual force: n=  71 MOL[i].f[n]=  -0.025081925722
all forces: n= 

s=  0 force(s,n)=  (-0.025081925722-0j)
s=  1 force(s,n)=  (-0.0239685891725-0j)
actual force: n=  72 MOL[i].f[n]=  0.01053293536
all forces: n= 

s=  0 force(s,n)=  (0.01053293536-0j)
s=  1 force(s,n)=  (0.00920012302665-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0149786710494
all forces: n= 

s=  0 force(s,n)=  (-0.0149786710494-0j)
s=  1 force(s,n)=  (-0.00850223848832-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00233680274622
all forces: n= 

s=  0 force(s,n)=  (-0.00233680274622-0j)
s=  1 force(s,n)=  (-0.00309637578353-0j)
actual force: n=  75 MOL[i].f[n]=  0.0138166717987
all forces: n= 

s=  0 force(s,n)=  (0.0138166717987-0j)
s=  1 force(s,n)=  (0.0119088772598-0j)
actual force: n=  76 MOL[i].f[n]=  -0.000994873531153
all forces: n= 

s=  0 force(s,n)=  (-0.000994873531153-0j)
s=  1 force(s,n)=  (5.90404323901e-05-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0127487035048
all forces: n= 

s=  0 force(s,n)=  (-0.0127487035048-0j)
s=  1 force(s,n)=  (-0.0115248200616-0j)
half  4.99761074076 -12.695920203 0.0461781951313 -113.578404576
end  4.99761074076 -12.2341382517 0.0461781951313 0.229944616285
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.99761074076 -12.2341382517 0.0461781951313
n= 0 D(0,1,n)=  -1.85526405114
n= 1 D(0,1,n)=  -1.10767672145
n= 2 D(0,1,n)=  -4.88314981499
n= 3 D(0,1,n)=  1.51661790221
n= 4 D(0,1,n)=  2.59222532658
n= 5 D(0,1,n)=  5.14736234581
n= 6 D(0,1,n)=  -1.84176051593
n= 7 D(0,1,n)=  0.468115993008
n= 8 D(0,1,n)=  -0.497838710181
n= 9 D(0,1,n)=  2.26707538044
n= 10 D(0,1,n)=  1.32272644303
n= 11 D(0,1,n)=  0.253108630449
n= 12 D(0,1,n)=  0.822000304648
n= 13 D(0,1,n)=  3.13905195872
n= 14 D(0,1,n)=  -0.1774300203
n= 15 D(0,1,n)=  -0.0777322122037
n= 16 D(0,1,n)=  -3.87964009737
n= 17 D(0,1,n)=  -0.343540270379
n= 18 D(0,1,n)=  1.4350991464
n= 19 D(0,1,n)=  0.665811222816
n= 20 D(0,1,n)=  -0.0588138890859
n= 21 D(0,1,n)=  -2.14906091822
n= 22 D(0,1,n)=  -2.30656661783
n= 23 D(0,1,n)=  -0.50731317751
n= 24 D(0,1,n)=  -0.687944520618
n= 25 D(0,1,n)=  -0.0816078108675
n= 26 D(0,1,n)=  0.226062558154
n= 27 D(0,1,n)=  0.360156674426
n= 28 D(0,1,n)=  -2.15060718093
n= 29 D(0,1,n)=  -0.796939662269
n= 30 D(0,1,n)=  -0.0672248062692
n= 31 D(0,1,n)=  0.444330743739
n= 32 D(0,1,n)=  0.327539689058
n= 33 D(0,1,n)=  0.531457728572
n= 34 D(0,1,n)=  1.74119781003
n= 35 D(0,1,n)=  -3.4455021144
n= 36 D(0,1,n)=  0.694021486996
n= 37 D(0,1,n)=  -1.00487808489
n= 38 D(0,1,n)=  1.00419744978
n= 39 D(0,1,n)=  0.0550091998061
n= 40 D(0,1,n)=  1.61141274973
n= 41 D(0,1,n)=  3.81599624163
n= 42 D(0,1,n)=  0.124900659406
n= 43 D(0,1,n)=  -0.390827289753
n= 44 D(0,1,n)=  -0.254594980105
n= 45 D(0,1,n)=  -0.697369370059
n= 46 D(0,1,n)=  -1.37262854356
n= 47 D(0,1,n)=  0.343282796493
n= 48 D(0,1,n)=  2.18034934981
n= 49 D(0,1,n)=  -1.97934782205
n= 50 D(0,1,n)=  0.577005914352
n= 51 D(0,1,n)=  -0.847856832224
n= 52 D(0,1,n)=  1.48147459407
n= 53 D(0,1,n)=  1.09551185474
n= 54 D(0,1,n)=  1.914274825
n= 55 D(0,1,n)=  0.491937231156
n= 56 D(0,1,n)=  0.885060789267
n= 57 D(0,1,n)=  -0.881209331216
n= 58 D(0,1,n)=  -0.478310836868
n= 59 D(0,1,n)=  1.26101472001
n= 60 D(0,1,n)=  0.426301055183
n= 61 D(0,1,n)=  -0.245960173568
n= 62 D(0,1,n)=  -1.66770540724
n= 63 D(0,1,n)=  -2.00585244078
n= 64 D(0,1,n)=  -0.860403456183
n= 65 D(0,1,n)=  -0.741466449899
n= 66 D(0,1,n)=  -3.11477059733
n= 67 D(0,1,n)=  -0.0767700395008
n= 68 D(0,1,n)=  -1.71517275619
n= 69 D(0,1,n)=  2.23649731466
n= 70 D(0,1,n)=  1.67630071025
n= 71 D(0,1,n)=  0.322355184695
n= 72 D(0,1,n)=  -0.232099760815
n= 73 D(0,1,n)=  -0.0257202619801
n= 74 D(0,1,n)=  -0.0250113861011
n= 75 D(0,1,n)=  -0.105615670739
n= 76 D(0,1,n)=  0.326360153669
n= 77 D(0,1,n)=  -0.144019535768
v=  [-0.0004036984303471239, -7.2496117064100755e-05, -0.00066817029157628053, -0.00053768934785882556, -0.00014288288422575801, -0.00066703216233803117, 0.00077877517179633779, -0.00073632301358331307, 0.00019516039392228983, 0.0002344307700588679, 0.00026234660470936402, 8.8886947669206796e-05, -0.00052778863447063983, 5.7869768427299098e-05, 0.0014829119933270679, 0.00022183380021644674, 0.00014510395133136858, 0.00029296246019328459, -0.0017069231172483529, 9.1996738228444837e-05, 0.0005365349662690991, -0.00032709350873696893, 0.0015175934950406845, 0.001280790462792239, 0.0022363827826060007, 0.0023619363745578294, 0.00026158031782771665, 0.00035101186597127936, 0.00050695988257520798, 8.8744193018059397e-05, 0.00019455708270315071, -0.00089761491699730754, -0.00057151558492490352, -0.00038433444091962699, -0.00034535869618296949, -0.00017578928977936441, 0.0034639583392748526, -0.0045587353420847108, -0.0018675357597816938, 0.00033371142207775203, 0.0008227886822619368, -5.750309451607803e-05, 0.0010770930636013049, -0.0022725337025585493, -0.00048492947204206266, 0.00013176399283969164, 0.0011914283159349677, 0.00020349743075383155, -2.3445928485567008e-06, -0.00017519152592488456, 0.00061118626515952986, -0.0011399526057380511, -0.00058622673023126155, -0.0001293000272023324, 0.00075331142379256224, 0.00057774537754312757, -7.0785066976290312e-05, -0.0039848109525799378, -0.0017620403282595121, 0.00054879044382836117, 0.0006165796530546258, -0.00030346602926750033, -0.00053130981895075833, -0.00026111275272510515, -0.0020649663032848466, -0.00086566997837346743, 5.7182199147527485e-05, 3.7165498306337614e-05, -0.00021923474620021138, -0.0038261261442438482, -0.00010770567815587202, -0.00087112885555637519, 0.00038332033852259232, -0.0012240746810166807, -0.00028974352952186561, 0.0009296806838726639, -0.0012647596505624566, -0.0015398969116007866]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999838
Pold_max = 1.9999917
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9999917
den_err = 1.9999046
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999908
Pold_max = 1.9999838
den_err = 1.9999387
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999973
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999907
Pold_max = 1.9999908
den_err = 1.9999973
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999967
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999907
Pold_max = 1.9999907
den_err = 1.9999967
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999763
Pold_max = 1.9999997
den_err = 0.39999934
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999163
Pold_max = 1.6004768
den_err = 0.31999259
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9281307
Pold_max = 1.5352458
den_err = 0.25598206
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6067624
Pold_max = 1.4654733
den_err = 0.19334846
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5716242
Pold_max = 1.4139790
den_err = 0.12847083
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5467826
Pold_max = 1.3576709
den_err = 0.10440149
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5292264
Pold_max = 1.3426914
den_err = 0.084380360
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5167440
Pold_max = 1.3688993
den_err = 0.068013943
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5077941
Pold_max = 1.3908923
den_err = 0.054741012
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5013205
Pold_max = 1.4160626
den_err = 0.044021362
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4965992
Pold_max = 1.4344089
den_err = 0.035383858
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4931297
Pold_max = 1.4477912
den_err = 0.028433464
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4905629
Pold_max = 1.4575528
den_err = 0.022845138
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4886522
Pold_max = 1.4646682
den_err = 0.018354101
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4872220
Pold_max = 1.4698472
den_err = 0.014745885
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4861456
Pold_max = 1.4736082
den_err = 0.011855289
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4853315
Pold_max = 1.4763309
den_err = 0.0097497905
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4847125
Pold_max = 1.4782939
den_err = 0.0080360857
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4842393
Pold_max = 1.4797014
den_err = 0.0066395920
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4838757
Pold_max = 1.4807036
den_err = 0.0055000038
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4835944
Pold_max = 1.4814107
den_err = 0.0045685925
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4833754
Pold_max = 1.4819037
den_err = 0.0038059945
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4832037
Pold_max = 1.4822419
den_err = 0.0031804117
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4830678
Pold_max = 1.4824686
den_err = 0.0026661520
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4829593
Pold_max = 1.4826156
den_err = 0.0022424489
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4828718
Pold_max = 1.4827060
den_err = 0.0018925085
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4828004
Pold_max = 1.4827567
den_err = 0.0016027410
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4827416
Pold_max = 1.4827797
den_err = 0.0013621405
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4826924
Pold_max = 1.4827839
den_err = 0.0011617861
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4826507
Pold_max = 1.4827754
den_err = 0.00099443957
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4826151
Pold_max = 1.4827588
den_err = 0.00085422122
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4825842
Pold_max = 1.4827372
den_err = 0.00073634906
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4825570
Pold_max = 1.4827128
den_err = 0.00063692840
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4825329
Pold_max = 1.4826870
den_err = 0.00055278245
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4825113
Pold_max = 1.4826610
den_err = 0.00048131569
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4824918
Pold_max = 1.4826354
den_err = 0.00042040373
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4824740
Pold_max = 1.4826106
den_err = 0.00036830438
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4824577
Pold_max = 1.4825868
den_err = 0.00032358595
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4824427
Pold_max = 1.4825643
den_err = 0.00028506926
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4824288
Pold_max = 1.4825430
den_err = 0.00025178080
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4824158
Pold_max = 1.4825229
den_err = 0.00022291479
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4824037
Pold_max = 1.4825041
den_err = 0.00019780253
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4823924
Pold_max = 1.4824864
den_err = 0.00017588753
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4823817
Pold_max = 1.4824699
den_err = 0.00015670526
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4823718
Pold_max = 1.4824544
den_err = 0.00013986683
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4823624
Pold_max = 1.4824398
den_err = 0.00012504558
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4823536
Pold_max = 1.4824262
den_err = 0.00011196630
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4823453
Pold_max = 1.4824135
den_err = 0.00010039627
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4823376
Pold_max = 1.4824015
den_err = 9.0138107e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4823302
Pold_max = 1.4823903
den_err = 8.1023780e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4823233
Pold_max = 1.4823797
den_err = 7.2909774e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4823168
Pold_max = 1.4823698
den_err = 6.5673082e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4823107
Pold_max = 1.4823605
den_err = 5.9207925e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4823049
Pold_max = 1.4823518
den_err = 5.3423028e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4822995
Pold_max = 1.4823436
den_err = 4.8239374e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4822944
Pold_max = 1.4823358
den_err = 4.3839272e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4822897
Pold_max = 1.4823286
den_err = 3.9961571e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4822852
Pold_max = 1.4823218
den_err = 3.6416572e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4822809
Pold_max = 1.4823153
den_err = 3.3178046e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4822770
Pold_max = 1.4823093
den_err = 3.0221313e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4822733
Pold_max = 1.4823036
den_err = 2.7523274e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4822698
Pold_max = 1.4822983
den_err = 2.5072673e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4822665
Pold_max = 1.4822933
den_err = 2.3083821e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4822635
Pold_max = 1.4822886
den_err = 2.1255984e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4822606
Pold_max = 1.4822842
den_err = 1.9575777e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4822579
Pold_max = 1.4822800
den_err = 1.8030970e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4822554
Pold_max = 1.4822761
den_err = 1.6610387e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4822530
Pold_max = 1.4822725
den_err = 1.5303802e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4822508
Pold_max = 1.4822691
den_err = 1.4101860e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4822488
Pold_max = 1.4822659
den_err = 1.2995997e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4822468
Pold_max = 1.4822629
den_err = 1.1978370e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4822450
Pold_max = 1.4822600
den_err = 1.1041794e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4822434
Pold_max = 1.4822574
den_err = 1.0179685e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4822418
Pold_max = 1.4822549
den_err = 9.3860044e-06
Using constant lamb_min = 0.20000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7540000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7600000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -509.61113
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3380000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -509.93661
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.2920000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.144
actual force: n=  0 MOL[i].f[n]=  -0.270600606104
all forces: n= 

s=  0 force(s,n)=  (-0.270600606104-0j)
s=  1 force(s,n)=  (-0.274421378183-0j)
actual force: n=  1 MOL[i].f[n]=  -0.034477925611
all forces: n= 

s=  0 force(s,n)=  (-0.034477925611-0j)
s=  1 force(s,n)=  (-0.0351531073083-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0150657513306
all forces: n= 

s=  0 force(s,n)=  (-0.0150657513306-0j)
s=  1 force(s,n)=  (-0.0148960547734-0j)
actual force: n=  3 MOL[i].f[n]=  0.068928555806
all forces: n= 

s=  0 force(s,n)=  (0.068928555806-0j)
s=  1 force(s,n)=  (0.0682505328754-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0399880186742
all forces: n= 

s=  0 force(s,n)=  (-0.0399880186742-0j)
s=  1 force(s,n)=  (-0.0392549957478-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0628099556526
all forces: n= 

s=  0 force(s,n)=  (-0.0628099556526-0j)
s=  1 force(s,n)=  (-0.060721812989-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0135622315233
all forces: n= 

s=  0 force(s,n)=  (-0.0135622315233-0j)
s=  1 force(s,n)=  (-0.0366228230743-0j)
actual force: n=  7 MOL[i].f[n]=  0.00128752617863
all forces: n= 

s=  0 force(s,n)=  (0.00128752617863-0j)
s=  1 force(s,n)=  (-0.00940556541758-0j)
actual force: n=  8 MOL[i].f[n]=  -0.000503246315142
all forces: n= 

s=  0 force(s,n)=  (-0.000503246315142-0j)
s=  1 force(s,n)=  (-0.00371129466655-0j)
actual force: n=  9 MOL[i].f[n]=  0.17864355693
all forces: n= 

s=  0 force(s,n)=  (0.17864355693-0j)
s=  1 force(s,n)=  (0.180174757728-0j)
actual force: n=  10 MOL[i].f[n]=  0.0197837340382
all forces: n= 

s=  0 force(s,n)=  (0.0197837340382-0j)
s=  1 force(s,n)=  (0.0202555102648-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0831045348547
all forces: n= 

s=  0 force(s,n)=  (-0.0831045348547-0j)
s=  1 force(s,n)=  (-0.0850783956888-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0332193860028
all forces: n= 

s=  0 force(s,n)=  (-0.0332193860028-0j)
s=  1 force(s,n)=  (-0.033992746111-0j)
actual force: n=  13 MOL[i].f[n]=  0.0375023789703
all forces: n= 

s=  0 force(s,n)=  (0.0375023789703-0j)
s=  1 force(s,n)=  (0.0372842983239-0j)
actual force: n=  14 MOL[i].f[n]=  0.0373633976155
all forces: n= 

s=  0 force(s,n)=  (0.0373633976155-0j)
s=  1 force(s,n)=  (0.0382312182473-0j)
actual force: n=  15 MOL[i].f[n]=  0.00389185637448
all forces: n= 

s=  0 force(s,n)=  (0.00389185637448-0j)
s=  1 force(s,n)=  (0.0050296387215-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0192642135451
all forces: n= 

s=  0 force(s,n)=  (-0.0192642135451-0j)
s=  1 force(s,n)=  (-0.0188894155648-0j)
actual force: n=  17 MOL[i].f[n]=  0.0363585793249
all forces: n= 

s=  0 force(s,n)=  (0.0363585793249-0j)
s=  1 force(s,n)=  (0.0352829553922-0j)
actual force: n=  18 MOL[i].f[n]=  0.214784569114
all forces: n= 

s=  0 force(s,n)=  (0.214784569114-0j)
s=  1 force(s,n)=  (0.214242012067-0j)
actual force: n=  19 MOL[i].f[n]=  0.0685357706472
all forces: n= 

s=  0 force(s,n)=  (0.0685357706472-0j)
s=  1 force(s,n)=  (0.0685061789806-0j)
actual force: n=  20 MOL[i].f[n]=  0.0354074061787
all forces: n= 

s=  0 force(s,n)=  (0.0354074061787-0j)
s=  1 force(s,n)=  (0.0360597864651-0j)
actual force: n=  21 MOL[i].f[n]=  0.00341162744873
all forces: n= 

s=  0 force(s,n)=  (0.00341162744873-0j)
s=  1 force(s,n)=  (0.00187987975825-0j)
actual force: n=  22 MOL[i].f[n]=  0.0117530409345
all forces: n= 

s=  0 force(s,n)=  (0.0117530409345-0j)
s=  1 force(s,n)=  (0.0113898502977-0j)
actual force: n=  23 MOL[i].f[n]=  0.0177231216702
all forces: n= 

s=  0 force(s,n)=  (0.0177231216702-0j)
s=  1 force(s,n)=  (0.0180736552852-0j)
actual force: n=  24 MOL[i].f[n]=  -0.114474938942
all forces: n= 

s=  0 force(s,n)=  (-0.114474938942-0j)
s=  1 force(s,n)=  (-0.114061710812-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0609296782875
all forces: n= 

s=  0 force(s,n)=  (-0.0609296782875-0j)
s=  1 force(s,n)=  (-0.060598883365-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0074547159124
all forces: n= 

s=  0 force(s,n)=  (-0.0074547159124-0j)
s=  1 force(s,n)=  (-0.00710257926583-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00517455570276
all forces: n= 

s=  0 force(s,n)=  (-0.00517455570276-0j)
s=  1 force(s,n)=  (-0.005104849435-0j)
actual force: n=  28 MOL[i].f[n]=  0.00848567116192
all forces: n= 

s=  0 force(s,n)=  (0.00848567116192-0j)
s=  1 force(s,n)=  (0.00852659172221-0j)
actual force: n=  29 MOL[i].f[n]=  0.01837168627
all forces: n= 

s=  0 force(s,n)=  (0.01837168627-0j)
s=  1 force(s,n)=  (0.0186145422554-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0257398553531
all forces: n= 

s=  0 force(s,n)=  (-0.0257398553531-0j)
s=  1 force(s,n)=  (-0.0258400275662-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00372360119803
all forces: n= 

s=  0 force(s,n)=  (-0.00372360119803-0j)
s=  1 force(s,n)=  (-0.00374895984476-0j)
actual force: n=  32 MOL[i].f[n]=  0.0139034927069
all forces: n= 

s=  0 force(s,n)=  (0.0139034927069-0j)
s=  1 force(s,n)=  (0.0139768004936-0j)
actual force: n=  33 MOL[i].f[n]=  0.00301950447471
all forces: n= 

s=  0 force(s,n)=  (0.00301950447471-0j)
s=  1 force(s,n)=  (0.107894733068-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0498034241837
all forces: n= 

s=  0 force(s,n)=  (-0.0498034241837-0j)
s=  1 force(s,n)=  (-0.0629988205573-0j)
actual force: n=  35 MOL[i].f[n]=  0.0463431849012
all forces: n= 

s=  0 force(s,n)=  (0.0463431849012-0j)
s=  1 force(s,n)=  (0.151665880094-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0188935913546
all forces: n= 

s=  0 force(s,n)=  (-0.0188935913546-0j)
s=  1 force(s,n)=  (-0.0368736223043-0j)
actual force: n=  37 MOL[i].f[n]=  0.0662882776053
all forces: n= 

s=  0 force(s,n)=  (0.0662882776053-0j)
s=  1 force(s,n)=  (0.063118069935-0j)
actual force: n=  38 MOL[i].f[n]=  0.00430815547284
all forces: n= 

s=  0 force(s,n)=  (0.00430815547284-0j)
s=  1 force(s,n)=  (0.00431087319479-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0579700025097
all forces: n= 

s=  0 force(s,n)=  (-0.0579700025097-0j)
s=  1 force(s,n)=  (-0.173129792022-0j)
actual force: n=  40 MOL[i].f[n]=  0.0694550948273
all forces: n= 

s=  0 force(s,n)=  (0.0694550948273-0j)
s=  1 force(s,n)=  (0.0809160925533-0j)
actual force: n=  41 MOL[i].f[n]=  0.00759925957658
all forces: n= 

s=  0 force(s,n)=  (0.00759925957658-0j)
s=  1 force(s,n)=  (-0.081754019754-0j)
actual force: n=  42 MOL[i].f[n]=  0.0339155749749
all forces: n= 

s=  0 force(s,n)=  (0.0339155749749-0j)
s=  1 force(s,n)=  (0.0477810051694-0j)
actual force: n=  43 MOL[i].f[n]=  -0.067653917713
all forces: n= 

s=  0 force(s,n)=  (-0.067653917713-0j)
s=  1 force(s,n)=  (-0.0649584974371-0j)
actual force: n=  44 MOL[i].f[n]=  0.00403178875518
all forces: n= 

s=  0 force(s,n)=  (0.00403178875518-0j)
s=  1 force(s,n)=  (0.00808740339677-0j)
actual force: n=  45 MOL[i].f[n]=  0.197796725152
all forces: n= 

s=  0 force(s,n)=  (0.197796725152-0j)
s=  1 force(s,n)=  (0.213665394799-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0149606751441
all forces: n= 

s=  0 force(s,n)=  (-0.0149606751441-0j)
s=  1 force(s,n)=  (-0.000649060578889-0j)
actual force: n=  47 MOL[i].f[n]=  -0.136578577779
all forces: n= 

s=  0 force(s,n)=  (-0.136578577779-0j)
s=  1 force(s,n)=  (-0.143462309306-0j)
actual force: n=  48 MOL[i].f[n]=  -0.340988173271
all forces: n= 

s=  0 force(s,n)=  (-0.340988173271-0j)
s=  1 force(s,n)=  (-0.282058255898-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0774242932817
all forces: n= 

s=  0 force(s,n)=  (-0.0774242932817-0j)
s=  1 force(s,n)=  (-0.0684410134964-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0559861187622
all forces: n= 

s=  0 force(s,n)=  (-0.0559861187622-0j)
s=  1 force(s,n)=  (-0.120290279795-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0832559871399
all forces: n= 

s=  0 force(s,n)=  (-0.0832559871399-0j)
s=  1 force(s,n)=  (-0.0112711102421-0j)
actual force: n=  52 MOL[i].f[n]=  0.063786453651
all forces: n= 

s=  0 force(s,n)=  (0.063786453651-0j)
s=  1 force(s,n)=  (0.0343078515768-0j)
actual force: n=  53 MOL[i].f[n]=  0.16707094764
all forces: n= 

s=  0 force(s,n)=  (0.16707094764-0j)
s=  1 force(s,n)=  (0.116619423851-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0194284897783
all forces: n= 

s=  0 force(s,n)=  (-0.0194284897783-0j)
s=  1 force(s,n)=  (-0.078598096527-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0303157644867
all forces: n= 

s=  0 force(s,n)=  (-0.0303157644867-0j)
s=  1 force(s,n)=  (-0.0252105052912-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0368498773552
all forces: n= 

s=  0 force(s,n)=  (-0.0368498773552-0j)
s=  1 force(s,n)=  (-0.00343689695521-0j)
actual force: n=  57 MOL[i].f[n]=  0.0414022310456
all forces: n= 

s=  0 force(s,n)=  (0.0414022310456-0j)
s=  1 force(s,n)=  (0.0436462942059-0j)
actual force: n=  58 MOL[i].f[n]=  0.0365841124803
all forces: n= 

s=  0 force(s,n)=  (0.0365841124803-0j)
s=  1 force(s,n)=  (0.034723779061-0j)
actual force: n=  59 MOL[i].f[n]=  0.08480948927
all forces: n= 

s=  0 force(s,n)=  (0.08480948927-0j)
s=  1 force(s,n)=  (0.0826935177979-0j)
actual force: n=  60 MOL[i].f[n]=  0.0327709449288
all forces: n= 

s=  0 force(s,n)=  (0.0327709449288-0j)
s=  1 force(s,n)=  (-0.0247677074929-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0358230846386
all forces: n= 

s=  0 force(s,n)=  (-0.0358230846386-0j)
s=  1 force(s,n)=  (-0.0196970979004-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0473545911019
all forces: n= 

s=  0 force(s,n)=  (-0.0473545911019-0j)
s=  1 force(s,n)=  (0.0131659850541-0j)
actual force: n=  63 MOL[i].f[n]=  0.070280653066
all forces: n= 

s=  0 force(s,n)=  (0.070280653066-0j)
s=  1 force(s,n)=  (0.070677444231-0j)
actual force: n=  64 MOL[i].f[n]=  0.0100732363068
all forces: n= 

s=  0 force(s,n)=  (0.0100732363068-0j)
s=  1 force(s,n)=  (0.0101929662236-0j)
actual force: n=  65 MOL[i].f[n]=  0.00898896088195
all forces: n= 

s=  0 force(s,n)=  (0.00898896088195-0j)
s=  1 force(s,n)=  (0.00801697773528-0j)
actual force: n=  66 MOL[i].f[n]=  0.00668859916167
all forces: n= 

s=  0 force(s,n)=  (0.00668859916167-0j)
s=  1 force(s,n)=  (0.0201003544677-0j)
actual force: n=  67 MOL[i].f[n]=  0.0238330689319
all forces: n= 

s=  0 force(s,n)=  (0.0238330689319-0j)
s=  1 force(s,n)=  (0.023069519948-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0216496085976
all forces: n= 

s=  0 force(s,n)=  (-0.0216496085976-0j)
s=  1 force(s,n)=  (-0.010880560319-0j)
actual force: n=  69 MOL[i].f[n]=  0.116929902447
all forces: n= 

s=  0 force(s,n)=  (0.116929902447-0j)
s=  1 force(s,n)=  (0.115857579519-0j)
actual force: n=  70 MOL[i].f[n]=  0.0282055124894
all forces: n= 

s=  0 force(s,n)=  (0.0282055124894-0j)
s=  1 force(s,n)=  (0.019764287634-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0214744627588
all forces: n= 

s=  0 force(s,n)=  (-0.0214744627588-0j)
s=  1 force(s,n)=  (-0.0202943980879-0j)
actual force: n=  72 MOL[i].f[n]=  0.0120444289365
all forces: n= 

s=  0 force(s,n)=  (0.0120444289365-0j)
s=  1 force(s,n)=  (0.0105586226733-0j)
actual force: n=  73 MOL[i].f[n]=  -0.013051839824
all forces: n= 

s=  0 force(s,n)=  (-0.013051839824-0j)
s=  1 force(s,n)=  (-0.00546082778021-0j)
actual force: n=  74 MOL[i].f[n]=  0.00123266864409
all forces: n= 

s=  0 force(s,n)=  (0.00123266864409-0j)
s=  1 force(s,n)=  (0.00034442226203-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00120091217904
all forces: n= 

s=  0 force(s,n)=  (-0.00120091217904-0j)
s=  1 force(s,n)=  (-0.00301612961618-0j)
actual force: n=  76 MOL[i].f[n]=  0.00184255836529
all forces: n= 

s=  0 force(s,n)=  (0.00184255836529-0j)
s=  1 force(s,n)=  (0.00241175376913-0j)
actual force: n=  77 MOL[i].f[n]=  0.00531930151275
all forces: n= 

s=  0 force(s,n)=  (0.00531930151275-0j)
s=  1 force(s,n)=  (0.00648516007651-0j)
half  4.98685695381 -11.7723563004 0.068928555806 -113.569084974
end  4.98685695381 -11.0830707423 0.068928555806 0.221124290006
Hopping probability matrix = 

     0.29094038     0.70905962
     0.30990192     0.69009808
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.98685695381 -7.45719299236 0.068928555806
n= 0 D(0,1,n)=  0.187624986319
n= 1 D(0,1,n)=  -2.21516425243
n= 2 D(0,1,n)=  2.4407781317
n= 3 D(0,1,n)=  -2.70816112331
n= 4 D(0,1,n)=  -1.91130719875
n= 5 D(0,1,n)=  -1.87722303759
n= 6 D(0,1,n)=  -0.647280339727
n= 7 D(0,1,n)=  5.49983304039
n= 8 D(0,1,n)=  -1.09411494194
n= 9 D(0,1,n)=  -1.81775155929
n= 10 D(0,1,n)=  -1.35912076886
n= 11 D(0,1,n)=  0.0742421067649
n= 12 D(0,1,n)=  0.65611112799
n= 13 D(0,1,n)=  2.16383082353
n= 14 D(0,1,n)=  4.57891042153
n= 15 D(0,1,n)=  -0.877060306051
n= 16 D(0,1,n)=  -2.24607579251
n= 17 D(0,1,n)=  -3.0792546478
n= 18 D(0,1,n)=  1.0025522087
n= 19 D(0,1,n)=  0.767912411321
n= 20 D(0,1,n)=  -0.382525244879
n= 21 D(0,1,n)=  0.94668158563
n= 22 D(0,1,n)=  1.8296914257
n= 23 D(0,1,n)=  0.0080262070167
n= 24 D(0,1,n)=  0.603723143892
n= 25 D(0,1,n)=  -0.419001750517
n= 26 D(0,1,n)=  -0.599735740647
n= 27 D(0,1,n)=  1.67337311356
n= 28 D(0,1,n)=  0.69772516984
n= 29 D(0,1,n)=  0.722746467398
n= 30 D(0,1,n)=  -0.0619665195025
n= 31 D(0,1,n)=  0.556063847184
n= 32 D(0,1,n)=  0.363762616667
n= 33 D(0,1,n)=  4.95885336745
n= 34 D(0,1,n)=  -0.643655735106
n= 35 D(0,1,n)=  -0.884145329208
n= 36 D(0,1,n)=  -0.586552235464
n= 37 D(0,1,n)=  -2.508456815
n= 38 D(0,1,n)=  -1.6274942845
n= 39 D(0,1,n)=  -1.80455401558
n= 40 D(0,1,n)=  0.518133839193
n= 41 D(0,1,n)=  2.09672622709
n= 42 D(0,1,n)=  -0.0111929483486
n= 43 D(0,1,n)=  0.0186244934333
n= 44 D(0,1,n)=  -0.0262526776044
n= 45 D(0,1,n)=  1.30351046114
n= 46 D(0,1,n)=  0.0388996177888
n= 47 D(0,1,n)=  -0.669332972634
n= 48 D(0,1,n)=  -3.38049386067
n= 49 D(0,1,n)=  -3.94688437601
n= 50 D(0,1,n)=  1.45077753996
n= 51 D(0,1,n)=  0.985317261338
n= 52 D(0,1,n)=  0.816034688951
n= 53 D(0,1,n)=  1.87838320619
n= 54 D(0,1,n)=  4.84976540836
n= 55 D(0,1,n)=  -2.54427782111
n= 56 D(0,1,n)=  -11.2120337581
n= 57 D(0,1,n)=  -2.41300072894
n= 58 D(0,1,n)=  1.8656847105
n= 59 D(0,1,n)=  3.54077196321
n= 60 D(0,1,n)=  0.895266388062
n= 61 D(0,1,n)=  -0.588747291479
n= 62 D(0,1,n)=  -0.956901996883
n= 63 D(0,1,n)=  -2.04209423399
n= 64 D(0,1,n)=  -0.511147255565
n= 65 D(0,1,n)=  -0.919811408945
n= 66 D(0,1,n)=  -1.50332154458
n= 67 D(0,1,n)=  3.55055551673
n= 68 D(0,1,n)=  6.3052198834
n= 69 D(0,1,n)=  -0.228753264159
n= 70 D(0,1,n)=  0.690750827274
n= 71 D(0,1,n)=  -0.255514449036
n= 72 D(0,1,n)=  0.222676603673
n= 73 D(0,1,n)=  0.0511144905214
n= 74 D(0,1,n)=  0.0578687885053
n= 75 D(0,1,n)=  -0.203272976508
n= 76 D(0,1,n)=  -0.171015845011
n= 77 D(0,1,n)=  0.0661269303416
v=  [-0.00066235963382292519, 3.1469546183882755e-05, -0.00083118962105134411, -0.00030911668334387911, -6.253186563343108e-05, -0.00060961277368246655, 0.00080596849870652042, -0.001071469600621553, 0.00026160739447798941, 0.00050877583249739268, 0.00036353080095949473, 8.4327824047461955e-06, -0.0005982559491341542, -4.019401047818504e-05, 0.0012370356613474215, 0.0002790224261322537, 0.0002648572890796199, 0.00051447607560414982, -9.9523826818622197e-05, 0.00027844696066192366, 0.0012006871251838789, -0.00097979009482823285, 0.00031225798365431829, 0.0014678591978098171, 0.00055039196927311762, 0.0020040330990619068, 0.00061745350622453214, -0.00092467485456496122, 9.0905311926054442e-05, -0.00023793310921886742, -4.0468830119343456e-05, -0.0013433417599674126, -0.00068524342649821303, -0.00064199959659628494, -0.00035061849684185989, -9.3125711928010102e-05, 0.0036857120210761368, -0.002009309163254082, -0.00063471106085464699, 0.00038292937101141197, 0.00085002391653209034, -0.0001614978019921346, 0.001454422389078178, -0.0030225222923835134, -0.00042191327046191772, 0.0002327353814174805, 0.0011753833026035721, 0.00011966659799324199, -0.00010710767337347119, -4.5592387916656266e-06, 0.00047132704802802211, -0.001276258677548525, -0.0005778609132637253, -9.1550252963133529e-05, 0.00043899378683760803, 0.00070563885172863952, 0.00058118540238423608, -0.0017758283643951659, -0.0027233157982733285, -0.001108159144595151, 0.0005917683566351073, -0.00030018687926906264, -0.00051605125429885228, 0.0019919394193511457, -0.0015828533096025792, -9.7572083950130722e-05, 0.00015522236466122949, -0.00015818510557920055, -0.00062458446398006798, -0.0023866477035148262, -0.00030402642236815607, -0.0009186902869922287, 0.00035216368554393787, -0.0014033911356396689, -0.00031849395239381441, 0.0010647305821040571, -0.0011200866589996922, -0.0015301816566439964]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999824
Pold_max = 1.9999736
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9999736
den_err = 1.9997851
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999899
Pold_max = 1.9999824
den_err = 1.9999382
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999971
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999901
Pold_max = 1.9999899
den_err = 1.9999972
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999965
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999901
Pold_max = 1.9999901
den_err = 1.9999965
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999747
Pold_max = 1.9999997
den_err = 0.39999929
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999103
Pold_max = 1.6005059
den_err = 0.31999210
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9303096
Pold_max = 1.5450949
den_err = 0.25598078
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6053648
Pold_max = 1.4756990
den_err = 0.19352721
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5693455
Pold_max = 1.4234138
den_err = 0.12915471
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5437878
Pold_max = 1.3663704
den_err = 0.10481367
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5256829
Pold_max = 1.3442017
den_err = 0.084651491
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5127845
Pold_max = 1.3711718
den_err = 0.068203442
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5035173
Pold_max = 1.3912921
den_err = 0.054879631
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4967987
Pold_max = 1.4140236
den_err = 0.044126423
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4918858
Pold_max = 1.4319224
den_err = 0.035465785
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4882644
Pold_max = 1.4448976
den_err = 0.028498876
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4855757
Pold_max = 1.4542953
den_err = 0.022898431
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4835659
Pold_max = 1.4610891
den_err = 0.018398303
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4820543
Pold_max = 1.4659864
den_err = 0.014783142
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4809106
Pold_max = 1.4695023
den_err = 0.011886899
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4800402
Pold_max = 1.4720127
den_err = 0.0097826001
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4793737
Pold_max = 1.4737923
den_err = 0.0080689606
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4788604
Pold_max = 1.4750419
den_err = 0.0066717471
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4784625
Pold_max = 1.4759082
den_err = 0.0055309133
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4781519
Pold_max = 1.4764987
den_err = 0.0045979216
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4779076
Pold_max = 1.4768914
den_err = 0.0038335484
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4777140
Pold_max = 1.4771435
den_err = 0.0032060965
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4775592
Pold_max = 1.4772963
den_err = 0.0026899456
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4774342
Pold_max = 1.4773799
den_err = 0.0022643797
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4773324
Pold_max = 1.4774157
den_err = 0.0019126390
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4772485
Pold_max = 1.4774194
den_err = 0.0016211557
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4771787
Pold_max = 1.4774020
den_err = 0.0013789376
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4771200
Pold_max = 1.4773713
den_err = 0.0011770708
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4770700
Pold_max = 1.4773328
den_err = 0.0010083197
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4770269
Pold_max = 1.4772902
den_err = 0.00086680379
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4769896
Pold_max = 1.4772462
den_err = 0.00074773823
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4769568
Pold_max = 1.4772023
den_err = 0.00064722392
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4769277
Pold_max = 1.4771598
den_err = 0.00056207874
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4769018
Pold_max = 1.4771192
den_err = 0.00048970133
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4768784
Pold_max = 1.4770809
den_err = 0.00042796122
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4768573
Pold_max = 1.4770451
den_err = 0.00037511011
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4768380
Pold_max = 1.4770117
den_err = 0.00032971034
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4768204
Pold_max = 1.4769808
den_err = 0.00029057697
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4768041
Pold_max = 1.4769523
den_err = 0.00025673099
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4767892
Pold_max = 1.4769259
den_err = 0.00022736149
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4767753
Pold_max = 1.4769015
den_err = 0.00020179493
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4767625
Pold_max = 1.4768791
den_err = 0.00017947034
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4767505
Pold_max = 1.4768583
den_err = 0.00015991907
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4767394
Pold_max = 1.4768392
den_err = 0.00014274841
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4767290
Pold_max = 1.4768214
den_err = 0.00012762822
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4767193
Pold_max = 1.4768050
den_err = 0.00011428009
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4767102
Pold_max = 1.4767898
den_err = 0.00010246841
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4767017
Pold_max = 1.4767757
den_err = 9.1993128e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4766938
Pold_max = 1.4767626
den_err = 8.2683815e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4766864
Pold_max = 1.4767504
den_err = 7.4394768e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4766794
Pold_max = 1.4767391
den_err = 6.7001005e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4766729
Pold_max = 1.4767286
den_err = 6.0394954e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4766668
Pold_max = 1.4767187
den_err = 5.4483719e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4766611
Pold_max = 1.4767096
den_err = 4.9186820e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4766557
Pold_max = 1.4767010
den_err = 4.4669515e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4766507
Pold_max = 1.4766930
den_err = 4.0700560e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4766460
Pold_max = 1.4766856
den_err = 3.7074104e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4766416
Pold_max = 1.4766786
den_err = 3.4011067e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4766375
Pold_max = 1.4766721
den_err = 3.1365713e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4766337
Pold_max = 1.4766660
den_err = 2.8930279e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4766301
Pold_max = 1.4766603
den_err = 2.6687695e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4766267
Pold_max = 1.4766550
den_err = 2.4622327e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4766236
Pold_max = 1.4766500
den_err = 2.2719849e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4766206
Pold_max = 1.4766453
den_err = 2.0967131e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4766179
Pold_max = 1.4766410
den_err = 1.9352133e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4766153
Pold_max = 1.4766369
den_err = 1.7863809e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4766129
Pold_max = 1.4766331
den_err = 1.6492020e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4766107
Pold_max = 1.4766295
den_err = 1.5227462e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4766086
Pold_max = 1.4766262
den_err = 1.4061588e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4766066
Pold_max = 1.4766231
den_err = 1.2986551e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4766048
Pold_max = 1.4766202
den_err = 1.1995139e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4766031
Pold_max = 1.4766175
den_err = 1.1080725e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4766015
Pold_max = 1.4766149
den_err = 1.0237219e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4766000
Pold_max = 1.4766126
den_err = 9.4590222e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8640000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.7280000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -509.95188
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -510.27971
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.222
actual force: n=  0 MOL[i].f[n]=  -0.233161296567
all forces: n= 

s=  0 force(s,n)=  (-0.233161296567-0j)
s=  1 force(s,n)=  (-0.237114717037-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0187183699399
all forces: n= 

s=  0 force(s,n)=  (-0.0187183699399-0j)
s=  1 force(s,n)=  (-0.0195823085898-0j)
actual force: n=  2 MOL[i].f[n]=  0.0055173800197
all forces: n= 

s=  0 force(s,n)=  (0.0055173800197-0j)
s=  1 force(s,n)=  (0.00549491668644-0j)
actual force: n=  3 MOL[i].f[n]=  0.0766876307393
all forces: n= 

s=  0 force(s,n)=  (0.0766876307393-0j)
s=  1 force(s,n)=  (0.0765730631478-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0257511110606
all forces: n= 

s=  0 force(s,n)=  (-0.0257511110606-0j)
s=  1 force(s,n)=  (-0.0241599978832-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0321632592801
all forces: n= 

s=  0 force(s,n)=  (-0.0321632592801-0j)
s=  1 force(s,n)=  (-0.0300534614416-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0309412774564
all forces: n= 

s=  0 force(s,n)=  (-0.0309412774564-0j)
s=  1 force(s,n)=  (-0.0537071355335-0j)
actual force: n=  7 MOL[i].f[n]=  0.00934273602693
all forces: n= 

s=  0 force(s,n)=  (0.00934273602693-0j)
s=  1 force(s,n)=  (-0.00212002837834-0j)
actual force: n=  8 MOL[i].f[n]=  0.0205060236651
all forces: n= 

s=  0 force(s,n)=  (0.0205060236651-0j)
s=  1 force(s,n)=  (0.016823723222-0j)
actual force: n=  9 MOL[i].f[n]=  0.17516697445
all forces: n= 

s=  0 force(s,n)=  (0.17516697445-0j)
s=  1 force(s,n)=  (0.177010694933-0j)
actual force: n=  10 MOL[i].f[n]=  0.0208257679305
all forces: n= 

s=  0 force(s,n)=  (0.0208257679305-0j)
s=  1 force(s,n)=  (0.0213427895113-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0771598875491
all forces: n= 

s=  0 force(s,n)=  (-0.0771598875491-0j)
s=  1 force(s,n)=  (-0.0792738538274-0j)
actual force: n=  12 MOL[i].f[n]=  -0.010142426024
all forces: n= 

s=  0 force(s,n)=  (-0.010142426024-0j)
s=  1 force(s,n)=  (-0.0116414925765-0j)
actual force: n=  13 MOL[i].f[n]=  0.0335112421371
all forces: n= 

s=  0 force(s,n)=  (0.0335112421371-0j)
s=  1 force(s,n)=  (0.0328616270933-0j)
actual force: n=  14 MOL[i].f[n]=  0.00342426048445
all forces: n= 

s=  0 force(s,n)=  (0.00342426048445-0j)
s=  1 force(s,n)=  (0.00430421116452-0j)
actual force: n=  15 MOL[i].f[n]=  -0.00731696455292
all forces: n= 

s=  0 force(s,n)=  (-0.00731696455292-0j)
s=  1 force(s,n)=  (-0.0055033613989-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0377900079207
all forces: n= 

s=  0 force(s,n)=  (-0.0377900079207-0j)
s=  1 force(s,n)=  (-0.0368757368498-0j)
actual force: n=  17 MOL[i].f[n]=  0.00539251157847
all forces: n= 

s=  0 force(s,n)=  (0.00539251157847-0j)
s=  1 force(s,n)=  (0.00431719549346-0j)
actual force: n=  18 MOL[i].f[n]=  0.193587563005
all forces: n= 

s=  0 force(s,n)=  (0.193587563005-0j)
s=  1 force(s,n)=  (0.193031558324-0j)
actual force: n=  19 MOL[i].f[n]=  0.0632086061518
all forces: n= 

s=  0 force(s,n)=  (0.0632086061518-0j)
s=  1 force(s,n)=  (0.0630868665024-0j)
actual force: n=  20 MOL[i].f[n]=  0.0334848721217
all forces: n= 

s=  0 force(s,n)=  (0.0334848721217-0j)
s=  1 force(s,n)=  (0.0342497456076-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00224426686468
all forces: n= 

s=  0 force(s,n)=  (-0.00224426686468-0j)
s=  1 force(s,n)=  (-0.0037801643354-0j)
actual force: n=  22 MOL[i].f[n]=  0.000964423965288
all forces: n= 

s=  0 force(s,n)=  (0.000964423965288-0j)
s=  1 force(s,n)=  (0.000547510337854-0j)
actual force: n=  23 MOL[i].f[n]=  -0.00472486348693
all forces: n= 

s=  0 force(s,n)=  (-0.00472486348693-0j)
s=  1 force(s,n)=  (-0.00434548293416-0j)
actual force: n=  24 MOL[i].f[n]=  -0.133721044742
all forces: n= 

s=  0 force(s,n)=  (-0.133721044742-0j)
s=  1 force(s,n)=  (-0.133292768455-0j)
actual force: n=  25 MOL[i].f[n]=  -0.072263233168
all forces: n= 

s=  0 force(s,n)=  (-0.072263233168-0j)
s=  1 force(s,n)=  (-0.0719041192698-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0097645479567
all forces: n= 

s=  0 force(s,n)=  (-0.0097645479567-0j)
s=  1 force(s,n)=  (-0.00948969931309-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00126529356227
all forces: n= 

s=  0 force(s,n)=  (-0.00126529356227-0j)
s=  1 force(s,n)=  (-0.00117037678393-0j)
actual force: n=  28 MOL[i].f[n]=  0.0161304108979
all forces: n= 

s=  0 force(s,n)=  (0.0161304108979-0j)
s=  1 force(s,n)=  (0.0161596520389-0j)
actual force: n=  29 MOL[i].f[n]=  0.0319033217742
all forces: n= 

s=  0 force(s,n)=  (0.0319033217742-0j)
s=  1 force(s,n)=  (0.0321392193242-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0318814995403
all forces: n= 

s=  0 force(s,n)=  (-0.0318814995403-0j)
s=  1 force(s,n)=  (-0.0319765340946-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00179069888797
all forces: n= 

s=  0 force(s,n)=  (-0.00179069888797-0j)
s=  1 force(s,n)=  (-0.00184195350984-0j)
actual force: n=  32 MOL[i].f[n]=  0.0215946436052
all forces: n= 

s=  0 force(s,n)=  (0.0215946436052-0j)
s=  1 force(s,n)=  (0.0216613830696-0j)
actual force: n=  33 MOL[i].f[n]=  0.0251415743675
all forces: n= 

s=  0 force(s,n)=  (0.0251415743675-0j)
s=  1 force(s,n)=  (0.129112392163-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0964487443843
all forces: n= 

s=  0 force(s,n)=  (-0.0964487443843-0j)
s=  1 force(s,n)=  (-0.109835084644-0j)
actual force: n=  35 MOL[i].f[n]=  0.0199489134527
all forces: n= 

s=  0 force(s,n)=  (0.0199489134527-0j)
s=  1 force(s,n)=  (0.124259451305-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0280955875369
all forces: n= 

s=  0 force(s,n)=  (-0.0280955875369-0j)
s=  1 force(s,n)=  (-0.0458983356377-0j)
actual force: n=  37 MOL[i].f[n]=  0.117909726471
all forces: n= 

s=  0 force(s,n)=  (0.117909726471-0j)
s=  1 force(s,n)=  (0.11587191978-0j)
actual force: n=  38 MOL[i].f[n]=  0.0184467022134
all forces: n= 

s=  0 force(s,n)=  (0.0184467022134-0j)
s=  1 force(s,n)=  (0.0193699147305-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0232393343518
all forces: n= 

s=  0 force(s,n)=  (-0.0232393343518-0j)
s=  1 force(s,n)=  (-0.139971759905-0j)
actual force: n=  40 MOL[i].f[n]=  0.0105352945857
all forces: n= 

s=  0 force(s,n)=  (0.0105352945857-0j)
s=  1 force(s,n)=  (0.0180084511197-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0014717122345
all forces: n= 

s=  0 force(s,n)=  (-0.0014717122345-0j)
s=  1 force(s,n)=  (-0.0898807787174-0j)
actual force: n=  42 MOL[i].f[n]=  -0.00600610226985
all forces: n= 

s=  0 force(s,n)=  (-0.00600610226985-0j)
s=  1 force(s,n)=  (0.00847727429161-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0104738491018
all forces: n= 

s=  0 force(s,n)=  (-0.0104738491018-0j)
s=  1 force(s,n)=  (-0.0075790095465-0j)
actual force: n=  44 MOL[i].f[n]=  0.022382187948
all forces: n= 

s=  0 force(s,n)=  (0.022382187948-0j)
s=  1 force(s,n)=  (0.0255404480899-0j)
actual force: n=  45 MOL[i].f[n]=  0.177981427777
all forces: n= 

s=  0 force(s,n)=  (0.177981427777-0j)
s=  1 force(s,n)=  (0.211440979003-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0260617394384
all forces: n= 

s=  0 force(s,n)=  (-0.0260617394384-0j)
s=  1 force(s,n)=  (-0.00530577246401-0j)
actual force: n=  47 MOL[i].f[n]=  -0.173828064375
all forces: n= 

s=  0 force(s,n)=  (-0.173828064375-0j)
s=  1 force(s,n)=  (-0.166482400883-0j)
actual force: n=  48 MOL[i].f[n]=  -0.33093624372
all forces: n= 

s=  0 force(s,n)=  (-0.33093624372-0j)
s=  1 force(s,n)=  (-0.28518502118-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0836016766037
all forces: n= 

s=  0 force(s,n)=  (-0.0836016766037-0j)
s=  1 force(s,n)=  (-0.0751029357279-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0776580898479
all forces: n= 

s=  0 force(s,n)=  (-0.0776580898479-0j)
s=  1 force(s,n)=  (-0.145701330818-0j)
actual force: n=  51 MOL[i].f[n]=  -0.00772735460517
all forces: n= 

s=  0 force(s,n)=  (-0.00772735460517-0j)
s=  1 force(s,n)=  (0.0568511236069-0j)
actual force: n=  52 MOL[i].f[n]=  0.0737543783443
all forces: n= 

s=  0 force(s,n)=  (0.0737543783443-0j)
s=  1 force(s,n)=  (0.0419383024123-0j)
actual force: n=  53 MOL[i].f[n]=  0.186891578887
all forces: n= 

s=  0 force(s,n)=  (0.186891578887-0j)
s=  1 force(s,n)=  (0.125337065574-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0559307339232
all forces: n= 

s=  0 force(s,n)=  (-0.0559307339232-0j)
s=  1 force(s,n)=  (-0.108380732711-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0455777945264
all forces: n= 

s=  0 force(s,n)=  (-0.0455777945264-0j)
s=  1 force(s,n)=  (-0.0358844220089-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0666669649693
all forces: n= 

s=  0 force(s,n)=  (-0.0666669649693-0j)
s=  1 force(s,n)=  (-0.0219385165717-0j)
actual force: n=  57 MOL[i].f[n]=  0.0514812285525
all forces: n= 

s=  0 force(s,n)=  (0.0514812285525-0j)
s=  1 force(s,n)=  (0.0538501664864-0j)
actual force: n=  58 MOL[i].f[n]=  0.0464013254732
all forces: n= 

s=  0 force(s,n)=  (0.0464013254732-0j)
s=  1 force(s,n)=  (0.0440662239687-0j)
actual force: n=  59 MOL[i].f[n]=  0.105223502543
all forces: n= 

s=  0 force(s,n)=  (0.105223502543-0j)
s=  1 force(s,n)=  (0.102980475275-0j)
actual force: n=  60 MOL[i].f[n]=  0.00854192354027
all forces: n= 

s=  0 force(s,n)=  (0.00854192354027-0j)
s=  1 force(s,n)=  (-0.0373535993964-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0354167907649
all forces: n= 

s=  0 force(s,n)=  (-0.0354167907649-0j)
s=  1 force(s,n)=  (-0.0166237869207-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0318626372394
all forces: n= 

s=  0 force(s,n)=  (-0.0318626372394-0j)
s=  1 force(s,n)=  (0.0316276238885-0j)
actual force: n=  63 MOL[i].f[n]=  0.0256917958379
all forces: n= 

s=  0 force(s,n)=  (0.0256917958379-0j)
s=  1 force(s,n)=  (0.0264690317507-0j)
actual force: n=  64 MOL[i].f[n]=  0.00248723922262
all forces: n= 

s=  0 force(s,n)=  (0.00248723922262-0j)
s=  1 force(s,n)=  (0.00192350229818-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00320994573985
all forces: n= 

s=  0 force(s,n)=  (-0.00320994573985-0j)
s=  1 force(s,n)=  (-0.00421211146196-0j)
actual force: n=  66 MOL[i].f[n]=  0.0289502137762
all forces: n= 

s=  0 force(s,n)=  (0.0289502137762-0j)
s=  1 force(s,n)=  (0.0281187536916-0j)
actual force: n=  67 MOL[i].f[n]=  0.0311021447843
all forces: n= 

s=  0 force(s,n)=  (0.0311021447843-0j)
s=  1 force(s,n)=  (0.0235482846326-0j)
actual force: n=  68 MOL[i].f[n]=  -0.00732388743486
all forces: n= 

s=  0 force(s,n)=  (-0.00732388743486-0j)
s=  1 force(s,n)=  (-0.00911378298422-0j)
actual force: n=  69 MOL[i].f[n]=  0.140568996466
all forces: n= 

s=  0 force(s,n)=  (0.140568996466-0j)
s=  1 force(s,n)=  (0.138497986809-0j)
actual force: n=  70 MOL[i].f[n]=  0.0344657637545
all forces: n= 

s=  0 force(s,n)=  (0.0344657637545-0j)
s=  1 force(s,n)=  (0.0255820775595-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0169830648118
all forces: n= 

s=  0 force(s,n)=  (-0.0169830648118-0j)
s=  1 force(s,n)=  (-0.0157704059959-0j)
actual force: n=  72 MOL[i].f[n]=  0.0134810805548
all forces: n= 

s=  0 force(s,n)=  (0.0134810805548-0j)
s=  1 force(s,n)=  (0.0118848613193-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0103855606187
all forces: n= 

s=  0 force(s,n)=  (-0.0103855606187-0j)
s=  1 force(s,n)=  (-0.0014120547803-0j)
actual force: n=  74 MOL[i].f[n]=  0.00619576405707
all forces: n= 

s=  0 force(s,n)=  (0.00619576405707-0j)
s=  1 force(s,n)=  (0.00505118934842-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0146709833496
all forces: n= 

s=  0 force(s,n)=  (-0.0146709833496-0j)
s=  1 force(s,n)=  (-0.0163418864813-0j)
actual force: n=  76 MOL[i].f[n]=  0.00364051667025
all forces: n= 

s=  0 force(s,n)=  (0.00364051667025-0j)
s=  1 force(s,n)=  (0.00329000331806-0j)
actual force: n=  77 MOL[i].f[n]=  0.0219052625757
all forces: n= 

s=  0 force(s,n)=  (0.0219052625757-0j)
s=  1 force(s,n)=  (0.0231052621688-0j)
half  4.98067462014 -6.7679074343 0.0766876307393 -113.558318865
end  4.98067462014 -6.0010311269 0.0766876307393 0.210813653696
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.98067462014 -6.0010311269 0.0766876307393
n= 0 D(0,1,n)=  6.31334825945
n= 1 D(0,1,n)=  2.04289982206
n= 2 D(0,1,n)=  4.45025090968
n= 3 D(0,1,n)=  -0.603422434335
n= 4 D(0,1,n)=  0.49632235954
n= 5 D(0,1,n)=  3.34783584637
n= 6 D(0,1,n)=  -4.08656793131
n= 7 D(0,1,n)=  6.78330192656
n= 8 D(0,1,n)=  -1.82499926947
n= 9 D(0,1,n)=  0.48346079008
n= 10 D(0,1,n)=  -2.77287779159
n= 11 D(0,1,n)=  -1.01142672444
n= 12 D(0,1,n)=  2.92189577295
n= 13 D(0,1,n)=  5.26517077555
n= 14 D(0,1,n)=  7.19595109645
n= 15 D(0,1,n)=  -5.19294004264
n= 16 D(0,1,n)=  -5.39733692968
n= 17 D(0,1,n)=  -4.73201831799
n= 18 D(0,1,n)=  -1.48093404051
n= 19 D(0,1,n)=  0.0299205680776
n= 20 D(0,1,n)=  -1.23840247327
n= 21 D(0,1,n)=  -0.629521366185
n= 22 D(0,1,n)=  -1.60714823468
n= 23 D(0,1,n)=  -2.48637184227
n= 24 D(0,1,n)=  -0.362068737887
n= 25 D(0,1,n)=  0.842990956858
n= 26 D(0,1,n)=  0.583285864346
n= 27 D(0,1,n)=  -1.74774887897
n= 28 D(0,1,n)=  -0.720302484106
n= 29 D(0,1,n)=  -0.727456823565
n= 30 D(0,1,n)=  0.222686289154
n= 31 D(0,1,n)=  -0.422161624735
n= 32 D(0,1,n)=  0.00762169318683
n= 33 D(0,1,n)=  4.84451431229
n= 34 D(0,1,n)=  -3.48223953732
n= 35 D(0,1,n)=  -3.18708051217
n= 36 D(0,1,n)=  1.68415253824
n= 37 D(0,1,n)=  -2.04121528326
n= 38 D(0,1,n)=  -1.38360286516
n= 39 D(0,1,n)=  -1.81703360776
n= 40 D(0,1,n)=  2.17477711412
n= 41 D(0,1,n)=  -1.82027367052
n= 42 D(0,1,n)=  0.010362706095
n= 43 D(0,1,n)=  -0.744442201088
n= 44 D(0,1,n)=  -0.0249042652023
n= 45 D(0,1,n)=  -2.19290662238
n= 46 D(0,1,n)=  0.468413001888
n= 47 D(0,1,n)=  5.5016971815
n= 48 D(0,1,n)=  4.19268179076
n= 49 D(0,1,n)=  4.19560421239
n= 50 D(0,1,n)=  -1.63237636234
n= 51 D(0,1,n)=  -1.05904594577
n= 52 D(0,1,n)=  2.90417402429
n= 53 D(0,1,n)=  0.119358767186
n= 54 D(0,1,n)=  1.89202275152
n= 55 D(0,1,n)=  -4.61297190519
n= 56 D(0,1,n)=  -5.52829922183
n= 57 D(0,1,n)=  -1.62160789128
n= 58 D(0,1,n)=  -0.392360586136
n= 59 D(0,1,n)=  0.855458547109
n= 60 D(0,1,n)=  0.00510334529628
n= 61 D(0,1,n)=  -3.91788497208
n= 62 D(0,1,n)=  0.154473740161
n= 63 D(0,1,n)=  -0.28207565019
n= 64 D(0,1,n)=  -0.23732069492
n= 65 D(0,1,n)=  -0.0712357676915
n= 66 D(0,1,n)=  -0.838148042678
n= 67 D(0,1,n)=  1.07169748636
n= 68 D(0,1,n)=  3.92733151216
n= 69 D(0,1,n)=  -0.599562114929
n= 70 D(0,1,n)=  0.277357711549
n= 71 D(0,1,n)=  -0.443644450422
n= 72 D(0,1,n)=  -0.321440671478
n= 73 D(0,1,n)=  -0.0687106318662
n= 74 D(0,1,n)=  -0.0896038141015
n= 75 D(0,1,n)=  0.264795422477
n= 76 D(0,1,n)=  -0.135657082587
n= 77 D(0,1,n)=  0.0584312222842
v=  [-0.00087534731835761214, 1.4370729482888808e-05, -0.0008261496165034262, -0.00023906422976713949, -8.6054935713096727e-05, -0.00063899319925921636, 0.00077770432648316303, -0.001062935218016473, 0.00028033919329609582, 0.00066878698719771484, 0.00038255467908802882, -6.2051067316630019e-05, -0.00060752083085432139, -9.5822323925201368e-06, 0.001240163647520794, 0.0002723385409381923, 0.00023033695314009803, 0.00051940201559435369, 0.0020076891363874443, 0.00096647666774617245, 0.0015651720926623952, -0.0010042190827071495, 0.00032275579999198957, 0.0014164287575765204, -0.00090517012655887033, 0.0012174431997349884, 0.00051116577929192261, -0.00093844765564420117, 0.0002664858627547317, 0.00010933658191396876, -0.00038750098484521242, -0.0013628336315078702, -0.00045018435434307155, -0.00062230592875658854, -0.00042616784421749195, -7.7499511692548994e-05, 0.0033798897598334939, -0.00072585427466882518, -0.00043391753140943363, 0.00036472574840407942, 0.00085827632702678602, -0.00016265061014480992, 0.0013890455830223927, -0.0031365308074937414, -0.00017828172793515917, 0.00039531747694789297, 0.0011515764803750053, -3.9121491983425205e-05, -0.00040941060836541813, -8.0927520257131436e-05, 0.00040038810153195835, -0.0012833174449733474, -0.00051048792083668772, 7.9171068423726122e-05, 0.00038790229915055071, 0.00066400454506911728, 0.00052028660523026587, -0.0012154519100211695, -0.0022182344127269888, 3.7205387868134726e-05, 0.00059957121475566304, -0.00033253933385623695, -0.00054515706829422628, 0.0022715962547248283, -0.0015557795521196904, -0.00013251254794069655, 0.00018166774427519138, -0.00012977398461175996, -0.00063127467307357607, -0.00085654521666010837, 7.1135613058640734e-05, -0.0011035520300245443, 0.0004989061067106256, -0.0015164386249838042, -0.0002510526656945027, 0.00090503599316806862, -0.0010804594029857123, -0.0012917414771954094]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999796
Pold_max = 1.9997641
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9997641
den_err = 1.9989859
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999849
Pold_max = 1.9999796
den_err = 1.9999341
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999454
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999916
Pold_max = 1.9999849
den_err = 1.9999454
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999998
den_err = 1.9999424
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999914
Pold_max = 1.9999916
den_err = 1.9999387
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999784
Pold_max = 1.9999997
den_err = 0.39999938
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9991940
Pold_max = 1.6004417
den_err = 0.31998687
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6854592
Pold_max = 1.4896188
den_err = 0.25583497
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6199921
Pold_max = 1.3697061
den_err = 0.16069941
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5757639
Pold_max = 1.3067639
den_err = 0.13452852
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5447609
Pold_max = 1.3141323
den_err = 0.10980438
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5231883
Pold_max = 1.3524651
den_err = 0.088927387
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5081409
Pold_max = 1.3805794
den_err = 0.071757419
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4975653
Pold_max = 1.4014158
den_err = 0.057793150
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4900637
Pold_max = 1.4207292
den_err = 0.046498715
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4846932
Pold_max = 1.4360964
den_err = 0.037390635
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4808155
Pold_max = 1.4468899
den_err = 0.030057808
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4779941
Pold_max = 1.4544505
den_err = 0.024159798
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4759275
Pold_max = 1.4597235
den_err = 0.019418417
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4744048
Pold_max = 1.4633776
den_err = 0.015607974
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4732773
Pold_max = 1.4658876
den_err = 0.012546128
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4724388
Pold_max = 1.4675911
den_err = 0.010085919
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4718128
Pold_max = 1.4687283
den_err = 0.0081090804
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4713442
Pold_max = 1.4694704
den_err = 0.0065205279
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4709924
Pold_max = 1.4699389
den_err = 0.0053217497
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4707278
Pold_max = 1.4702199
den_err = 0.0046390457
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4705287
Pold_max = 1.4703744
den_err = 0.0040494407
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4703786
Pold_max = 1.4704451
den_err = 0.0035400223
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4702656
Pold_max = 1.4704618
den_err = 0.0030995476
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4701806
Pold_max = 1.4704452
den_err = 0.0027182906
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4701167
Pold_max = 1.4704093
den_err = 0.0023878759
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4700690
Pold_max = 1.4703635
den_err = 0.0021011161
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4700334
Pold_max = 1.4703142
den_err = 0.0018518572
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4700071
Pold_max = 1.4702651
den_err = 0.0016348382
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4699878
Pold_max = 1.4702188
den_err = 0.0014455654
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4699738
Pold_max = 1.4701764
den_err = 0.0012802020
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4699639
Pold_max = 1.4701387
den_err = 0.0011354712
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4699570
Pold_max = 1.4701057
den_err = 0.0010085736
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4699524
Pold_max = 1.4700774
den_err = 0.00089711580
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4699495
Pold_max = 1.4700533
den_err = 0.00079904891
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4699478
Pold_max = 1.4700331
den_err = 0.00071261725
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4699470
Pold_max = 1.4700164
den_err = 0.00063631397
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4699469
Pold_max = 1.4700026
den_err = 0.00056884383
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4699473
Pold_max = 1.4699915
den_err = 0.00050909158
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4699479
Pold_max = 1.4699826
den_err = 0.00045609524
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4699487
Pold_max = 1.4699755
den_err = 0.00040902349
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4699496
Pold_max = 1.4699700
den_err = 0.00036715658
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4699506
Pold_max = 1.4699657
den_err = 0.00032987014
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4699516
Pold_max = 1.4699625
den_err = 0.00029662152
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4699525
Pold_max = 1.4699601
den_err = 0.00026693817
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4699533
Pold_max = 1.4699584
den_err = 0.00024040779
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4699541
Pold_max = 1.4699572
den_err = 0.00021666999
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4699548
Pold_max = 1.4699565
den_err = 0.00019540917
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4699554
Pold_max = 1.4699560
den_err = 0.00017634842
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4699560
Pold_max = 1.4699558
den_err = 0.00015924441
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4699564
Pold_max = 1.4699557
den_err = 0.00014388291
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4699567
Pold_max = 1.4699558
den_err = 0.00013007502
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4699570
Pold_max = 1.4699559
den_err = 0.00011765389
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4699572
Pold_max = 1.4699561
den_err = 0.00010647196
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4699574
Pold_max = 1.4699562
den_err = 9.6398516e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4699574
Pold_max = 1.4699564
den_err = 8.7317590e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4699574
Pold_max = 1.4699566
den_err = 7.9170239e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4699574
Pold_max = 1.4699568
den_err = 7.1935805e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4699573
Pold_max = 1.4699569
den_err = 6.5376856e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4699572
Pold_max = 1.4699570
den_err = 5.9785467e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4699570
Pold_max = 1.4699571
den_err = 5.4854924e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4699568
Pold_max = 1.4699571
den_err = 5.0329071e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4699566
Pold_max = 1.4699571
den_err = 4.6174829e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4699564
Pold_max = 1.4699570
den_err = 4.2361821e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4699562
Pold_max = 1.4699570
den_err = 3.8862151e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4699559
Pold_max = 1.4699568
den_err = 3.5650198e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4699556
Pold_max = 1.4699567
den_err = 3.2702430e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4699554
Pold_max = 1.4699566
den_err = 2.9997233e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4699551
Pold_max = 1.4699564
den_err = 2.7965941e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4699548
Pold_max = 1.4699562
den_err = 2.6138792e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4699545
Pold_max = 1.4699559
den_err = 2.4429584e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4699542
Pold_max = 1.4699557
den_err = 2.2830895e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4699539
Pold_max = 1.4699555
den_err = 2.1335739e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4699537
Pold_max = 1.4699552
den_err = 1.9937547e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4699534
Pold_max = 1.4699550
den_err = 1.8630147e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4699531
Pold_max = 1.4699547
den_err = 1.7407741e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4699529
Pold_max = 1.4699544
den_err = 1.6264889e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4699526
Pold_max = 1.4699542
den_err = 1.5196486e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4699524
Pold_max = 1.4699539
den_err = 1.4197746e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4699521
Pold_max = 1.4699537
den_err = 1.3264181e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4699519
Pold_max = 1.4699534
den_err = 1.2391586e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4699517
Pold_max = 1.4699531
den_err = 1.1576022e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4699514
Pold_max = 1.4699529
den_err = 1.0813798e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4699512
Pold_max = 1.4699526
den_err = 1.0101458e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4699510
Pold_max = 1.4699524
den_err = 9.4357673e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7860000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7280000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.19576
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -510.52015
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3540000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.207
actual force: n=  0 MOL[i].f[n]=  -0.144607656659
all forces: n= 

s=  0 force(s,n)=  (-0.144607656659-0j)
s=  1 force(s,n)=  (-0.148667321095-0j)
actual force: n=  1 MOL[i].f[n]=  0.0112044488357
all forces: n= 

s=  0 force(s,n)=  (0.0112044488357-0j)
s=  1 force(s,n)=  (0.00989751507125-0j)
actual force: n=  2 MOL[i].f[n]=  0.037341322597
all forces: n= 

s=  0 force(s,n)=  (0.037341322597-0j)
s=  1 force(s,n)=  (0.037376710282-0j)
actual force: n=  3 MOL[i].f[n]=  0.0802188136384
all forces: n= 

s=  0 force(s,n)=  (0.0802188136384-0j)
s=  1 force(s,n)=  (0.0828048598457-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0119968867322
all forces: n= 

s=  0 force(s,n)=  (-0.0119968867322-0j)
s=  1 force(s,n)=  (-0.00793012767492-0j)
actual force: n=  5 MOL[i].f[n]=  -0.000724712646049
all forces: n= 

s=  0 force(s,n)=  (-0.000724712646049-0j)
s=  1 force(s,n)=  (0.00142016425409-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0472822666082
all forces: n= 

s=  0 force(s,n)=  (-0.0472822666082-0j)
s=  1 force(s,n)=  (-0.0720661582924-0j)
actual force: n=  7 MOL[i].f[n]=  0.0169319346429
all forces: n= 

s=  0 force(s,n)=  (0.0169319346429-0j)
s=  1 force(s,n)=  (0.00347674038038-0j)
actual force: n=  8 MOL[i].f[n]=  0.0404920103399
all forces: n= 

s=  0 force(s,n)=  (0.0404920103399-0j)
s=  1 force(s,n)=  (0.037322650727-0j)
actual force: n=  9 MOL[i].f[n]=  0.137180425359
all forces: n= 

s=  0 force(s,n)=  (0.137180425359-0j)
s=  1 force(s,n)=  (0.13929100116-0j)
actual force: n=  10 MOL[i].f[n]=  0.003605178409
all forces: n= 

s=  0 force(s,n)=  (0.003605178409-0j)
s=  1 force(s,n)=  (0.00414061906369-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0698129460331
all forces: n= 

s=  0 force(s,n)=  (-0.0698129460331-0j)
s=  1 force(s,n)=  (-0.0722936411366-0j)
actual force: n=  12 MOL[i].f[n]=  0.0154749198054
all forces: n= 

s=  0 force(s,n)=  (0.0154749198054-0j)
s=  1 force(s,n)=  (0.0114095975329-0j)
actual force: n=  13 MOL[i].f[n]=  0.0301464005783
all forces: n= 

s=  0 force(s,n)=  (0.0301464005783-0j)
s=  1 force(s,n)=  (0.0279170550454-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0302080205005
all forces: n= 

s=  0 force(s,n)=  (-0.0302080205005-0j)
s=  1 force(s,n)=  (-0.0292822926244-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0204262989786
all forces: n= 

s=  0 force(s,n)=  (-0.0204262989786-0j)
s=  1 force(s,n)=  (-0.0161092668694-0j)
actual force: n=  16 MOL[i].f[n]=  -0.056340822086
all forces: n= 

s=  0 force(s,n)=  (-0.056340822086-0j)
s=  1 force(s,n)=  (-0.0537822771197-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0245215478202
all forces: n= 

s=  0 force(s,n)=  (-0.0245215478202-0j)
s=  1 force(s,n)=  (-0.0259285430602-0j)
actual force: n=  18 MOL[i].f[n]=  0.122547846674
all forces: n= 

s=  0 force(s,n)=  (0.122547846674-0j)
s=  1 force(s,n)=  (0.122002475996-0j)
actual force: n=  19 MOL[i].f[n]=  0.0437873232182
all forces: n= 

s=  0 force(s,n)=  (0.0437873232182-0j)
s=  1 force(s,n)=  (0.0435948954281-0j)
actual force: n=  20 MOL[i].f[n]=  0.0200926773237
all forces: n= 

s=  0 force(s,n)=  (0.0200926773237-0j)
s=  1 force(s,n)=  (0.0209760372084-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00677264576607
all forces: n= 

s=  0 force(s,n)=  (-0.00677264576607-0j)
s=  1 force(s,n)=  (-0.0082291873797-0j)
actual force: n=  22 MOL[i].f[n]=  -0.00866533713384
all forces: n= 

s=  0 force(s,n)=  (-0.00866533713384-0j)
s=  1 force(s,n)=  (-0.00921742535267-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0255126686824
all forces: n= 

s=  0 force(s,n)=  (-0.0255126686824-0j)
s=  1 force(s,n)=  (-0.0249976595739-0j)
actual force: n=  24 MOL[i].f[n]=  -0.121056721495
all forces: n= 

s=  0 force(s,n)=  (-0.121056721495-0j)
s=  1 force(s,n)=  (-0.120605295213-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0627087045418
all forces: n= 

s=  0 force(s,n)=  (-0.0627087045418-0j)
s=  1 force(s,n)=  (-0.0623212680348-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00830739564553
all forces: n= 

s=  0 force(s,n)=  (-0.00830739564553-0j)
s=  1 force(s,n)=  (-0.00808738259274-0j)
actual force: n=  27 MOL[i].f[n]=  0.00165029323347
all forces: n= 

s=  0 force(s,n)=  (0.00165029323347-0j)
s=  1 force(s,n)=  (0.0017476984954-0j)
actual force: n=  28 MOL[i].f[n]=  0.0208955956162
all forces: n= 

s=  0 force(s,n)=  (0.0208955956162-0j)
s=  1 force(s,n)=  (0.0208936338951-0j)
actual force: n=  29 MOL[i].f[n]=  0.0409160115456
all forces: n= 

s=  0 force(s,n)=  (0.0409160115456-0j)
s=  1 force(s,n)=  (0.0410971249274-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0342772515236
all forces: n= 

s=  0 force(s,n)=  (-0.0342772515236-0j)
s=  1 force(s,n)=  (-0.0343213442216-0j)
actual force: n=  31 MOL[i].f[n]=  -2.37611470467e-05
all forces: n= 

s=  0 force(s,n)=  (-2.37611470467e-05-0j)
s=  1 force(s,n)=  (-0.000143789172347-0j)
actual force: n=  32 MOL[i].f[n]=  0.0258368429049
all forces: n= 

s=  0 force(s,n)=  (0.0258368429049-0j)
s=  1 force(s,n)=  (0.0258865982357-0j)
actual force: n=  33 MOL[i].f[n]=  0.0394317313924
all forces: n= 

s=  0 force(s,n)=  (0.0394317313924-0j)
s=  1 force(s,n)=  (0.141422012992-0j)
actual force: n=  34 MOL[i].f[n]=  -0.114968295432
all forces: n= 

s=  0 force(s,n)=  (-0.114968295432-0j)
s=  1 force(s,n)=  (-0.128283515464-0j)
actual force: n=  35 MOL[i].f[n]=  0.00256442471918
all forces: n= 

s=  0 force(s,n)=  (0.00256442471918-0j)
s=  1 force(s,n)=  (0.103840820211-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0292342783187
all forces: n= 

s=  0 force(s,n)=  (-0.0292342783187-0j)
s=  1 force(s,n)=  (-0.0461685348429-0j)
actual force: n=  37 MOL[i].f[n]=  0.140087140082
all forces: n= 

s=  0 force(s,n)=  (0.140087140082-0j)
s=  1 force(s,n)=  (0.138899630078-0j)
actual force: n=  38 MOL[i].f[n]=  0.0238848912414
all forces: n= 

s=  0 force(s,n)=  (0.0238848912414-0j)
s=  1 force(s,n)=  (0.025895070419-0j)
actual force: n=  39 MOL[i].f[n]=  0.00532588768798
all forces: n= 

s=  0 force(s,n)=  (0.00532588768798-0j)
s=  1 force(s,n)=  (-0.114151510938-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0388515783275
all forces: n= 

s=  0 force(s,n)=  (-0.0388515783275-0j)
s=  1 force(s,n)=  (-0.0344122236962-0j)
actual force: n=  41 MOL[i].f[n]=  -0.00840019526378
all forces: n= 

s=  0 force(s,n)=  (-0.00840019526378-0j)
s=  1 force(s,n)=  (-0.092918865696-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0376055161065
all forces: n= 

s=  0 force(s,n)=  (-0.0376055161065-0j)
s=  1 force(s,n)=  (-0.0206225725307-0j)
actual force: n=  43 MOL[i].f[n]=  0.0377620698971
all forces: n= 

s=  0 force(s,n)=  (0.0377620698971-0j)
s=  1 force(s,n)=  (0.0388582926205-0j)
actual force: n=  44 MOL[i].f[n]=  0.0358952599328
all forces: n= 

s=  0 force(s,n)=  (0.0358952599328-0j)
s=  1 force(s,n)=  (0.0365312919137-0j)
actual force: n=  45 MOL[i].f[n]=  0.146812752983
all forces: n= 

s=  0 force(s,n)=  (0.146812752983-0j)
s=  1 force(s,n)=  (0.204650890263-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0363230178412
all forces: n= 

s=  0 force(s,n)=  (-0.0363230178412-0j)
s=  1 force(s,n)=  (-0.00695719820645-0j)
actual force: n=  47 MOL[i].f[n]=  -0.201929241288
all forces: n= 

s=  0 force(s,n)=  (-0.201929241288-0j)
s=  1 force(s,n)=  (-0.181908497738-0j)
actual force: n=  48 MOL[i].f[n]=  -0.300250325454
all forces: n= 

s=  0 force(s,n)=  (-0.300250325454-0j)
s=  1 force(s,n)=  (-0.278792881785-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0838570285492
all forces: n= 

s=  0 force(s,n)=  (-0.0838570285492-0j)
s=  1 force(s,n)=  (-0.0768380843338-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0871837639975
all forces: n= 

s=  0 force(s,n)=  (-0.0871837639975-0j)
s=  1 force(s,n)=  (-0.153932350336-0j)
actual force: n=  51 MOL[i].f[n]=  0.0653159539713
all forces: n= 

s=  0 force(s,n)=  (0.0653159539713-0j)
s=  1 force(s,n)=  (0.113913006386-0j)
actual force: n=  52 MOL[i].f[n]=  0.0780357672618
all forces: n= 

s=  0 force(s,n)=  (0.0780357672618-0j)
s=  1 force(s,n)=  (0.0470466348777-0j)
actual force: n=  53 MOL[i].f[n]=  0.192170225805
all forces: n= 

s=  0 force(s,n)=  (0.192170225805-0j)
s=  1 force(s,n)=  (0.127737486927-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0815245798764
all forces: n= 

s=  0 force(s,n)=  (-0.0815245798764-0j)
s=  1 force(s,n)=  (-0.120813644443-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0572081658619
all forces: n= 

s=  0 force(s,n)=  (-0.0572081658619-0j)
s=  1 force(s,n)=  (-0.0451125806458-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0946501706811
all forces: n= 

s=  0 force(s,n)=  (-0.0946501706811-0j)
s=  1 force(s,n)=  (-0.0424261952827-0j)
actual force: n=  57 MOL[i].f[n]=  0.0558862225449
all forces: n= 

s=  0 force(s,n)=  (0.0558862225449-0j)
s=  1 force(s,n)=  (0.058299515336-0j)
actual force: n=  58 MOL[i].f[n]=  0.052194261041
all forces: n= 

s=  0 force(s,n)=  (0.052194261041-0j)
s=  1 force(s,n)=  (0.0496507829612-0j)
actual force: n=  59 MOL[i].f[n]=  0.112782587613
all forces: n= 

s=  0 force(s,n)=  (0.112782587613-0j)
s=  1 force(s,n)=  (0.110571491036-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0179251844159
all forces: n= 

s=  0 force(s,n)=  (-0.0179251844159-0j)
s=  1 force(s,n)=  (-0.04072897646-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0327874406842
all forces: n= 

s=  0 force(s,n)=  (-0.0327874406842-0j)
s=  1 force(s,n)=  (-0.0123797791347-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0107716067679
all forces: n= 

s=  0 force(s,n)=  (-0.0107716067679-0j)
s=  1 force(s,n)=  (0.0484300161758-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0165946146925
all forces: n= 

s=  0 force(s,n)=  (-0.0165946146925-0j)
s=  1 force(s,n)=  (-0.0154040722427-0j)
actual force: n=  64 MOL[i].f[n]=  -0.003313484613
all forces: n= 

s=  0 force(s,n)=  (-0.003313484613-0j)
s=  1 force(s,n)=  (-0.00467463735454-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0135246039927
all forces: n= 

s=  0 force(s,n)=  (-0.0135246039927-0j)
s=  1 force(s,n)=  (-0.0146285766642-0j)
actual force: n=  66 MOL[i].f[n]=  0.0490276849791
all forces: n= 

s=  0 force(s,n)=  (0.0490276849791-0j)
s=  1 force(s,n)=  (0.0283715400081-0j)
actual force: n=  67 MOL[i].f[n]=  0.0384881644065
all forces: n= 

s=  0 force(s,n)=  (0.0384881644065-0j)
s=  1 force(s,n)=  (0.0234721973406-0j)
actual force: n=  68 MOL[i].f[n]=  0.0104305375985
all forces: n= 

s=  0 force(s,n)=  (0.0104305375985-0j)
s=  1 force(s,n)=  (-0.00480257247815-0j)
actual force: n=  69 MOL[i].f[n]=  0.149756410104
all forces: n= 

s=  0 force(s,n)=  (0.149756410104-0j)
s=  1 force(s,n)=  (0.146794175233-0j)
actual force: n=  70 MOL[i].f[n]=  0.0371806150219
all forces: n= 

s=  0 force(s,n)=  (0.0371806150219-0j)
s=  1 force(s,n)=  (0.0288427694289-0j)
actual force: n=  71 MOL[i].f[n]=  -0.012711454586
all forces: n= 

s=  0 force(s,n)=  (-0.012711454586-0j)
s=  1 force(s,n)=  (-0.0116075394095-0j)
actual force: n=  72 MOL[i].f[n]=  0.0144184423848
all forces: n= 

s=  0 force(s,n)=  (0.0144184423848-0j)
s=  1 force(s,n)=  (0.0128120937213-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0082332809477
all forces: n= 

s=  0 force(s,n)=  (-0.0082332809477-0j)
s=  1 force(s,n)=  (0.00192667327711-0j)
actual force: n=  74 MOL[i].f[n]=  0.0102871931484
all forces: n= 

s=  0 force(s,n)=  (0.0102871931484-0j)
s=  1 force(s,n)=  (0.00894395295021-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0254900448642
all forces: n= 

s=  0 force(s,n)=  (-0.0254900448642-0j)
s=  1 force(s,n)=  (-0.0268381006559-0j)
actual force: n=  76 MOL[i].f[n]=  0.00495890488674
all forces: n= 

s=  0 force(s,n)=  (0.00495890488674-0j)
s=  1 force(s,n)=  (0.00343546672191-0j)
actual force: n=  77 MOL[i].f[n]=  0.0355643431356
all forces: n= 

s=  0 force(s,n)=  (0.0355643431356-0j)
s=  1 force(s,n)=  (0.0367847013241-0j)
half  4.97589333555 -5.23415481951 0.0802188136384 -113.558882172
end  4.97589333555 -4.43196668313 0.0802188136384 0.211166238393
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.016
start  4.97589333555 -4.43196668313 0.0802188136384
n= 0 D(0,1,n)=  8.0992196132
n= 1 D(0,1,n)=  2.05020422938
n= 2 D(0,1,n)=  5.91097018448
n= 3 D(0,1,n)=  -1.15670542964
n= 4 D(0,1,n)=  0.560668085065
n= 5 D(0,1,n)=  4.2968996188
n= 6 D(0,1,n)=  -6.08118288114
n= 7 D(0,1,n)=  7.23927641134
n= 8 D(0,1,n)=  1.80835143461
n= 9 D(0,1,n)=  -0.689083745697
n= 10 D(0,1,n)=  -1.58441076187
n= 11 D(0,1,n)=  -1.98132758511
n= 12 D(0,1,n)=  3.96969459791
n= 13 D(0,1,n)=  6.53431110328
n= 14 D(0,1,n)=  8.70823908385
n= 15 D(0,1,n)=  -7.10399908199
n= 16 D(0,1,n)=  -6.24081042302
n= 17 D(0,1,n)=  -5.4152362973
n= 18 D(0,1,n)=  -1.69741280359
n= 19 D(0,1,n)=  0.00448593289758
n= 20 D(0,1,n)=  -1.80128747057
n= 21 D(0,1,n)=  -0.979793772574
n= 22 D(0,1,n)=  -2.18772393104
n= 23 D(0,1,n)=  -3.17152299948
n= 24 D(0,1,n)=  0.184497094379
n= 25 D(0,1,n)=  -1.4762024291
n= 26 D(0,1,n)=  -0.619211322246
n= 27 D(0,1,n)=  -2.07709938403
n= 28 D(0,1,n)=  -0.909624375583
n= 29 D(0,1,n)=  -0.778256110821
n= 30 D(0,1,n)=  0.44979793492
n= 31 D(0,1,n)=  -0.345997032658
n= 32 D(0,1,n)=  -0.0298829033862
n= 33 D(0,1,n)=  6.56671711938
n= 34 D(0,1,n)=  -2.37945941124
n= 35 D(0,1,n)=  -4.61955012596
n= 36 D(0,1,n)=  1.47265243586
n= 37 D(0,1,n)=  -2.01411787071
n= 38 D(0,1,n)=  -1.31116034015
n= 39 D(0,1,n)=  -3.52203503345
n= 40 D(0,1,n)=  0.779523710525
n= 41 D(0,1,n)=  1.49666807824
n= 42 D(0,1,n)=  -0.15223135096
n= 43 D(0,1,n)=  1.1093941227
n= 44 D(0,1,n)=  -0.316049018534
n= 45 D(0,1,n)=  0.643950690296
n= 46 D(0,1,n)=  0.177610393177
n= 47 D(0,1,n)=  -2.55203304969
n= 48 D(0,1,n)=  3.58531382754
n= 49 D(0,1,n)=  3.02571378512
n= 50 D(0,1,n)=  -0.603810230126
n= 51 D(0,1,n)=  4.65368902261
n= 52 D(0,1,n)=  1.69137234488
n= 53 D(0,1,n)=  4.0768907544
n= 54 D(0,1,n)=  -4.11207334286
n= 55 D(0,1,n)=  -5.02873488865
n= 56 D(0,1,n)=  -3.39791662927
n= 57 D(0,1,n)=  -1.37821156607
n= 58 D(0,1,n)=  -1.27946287112
n= 59 D(0,1,n)=  -1.16169992443
n= 60 D(0,1,n)=  -2.76338548544
n= 61 D(0,1,n)=  -1.87677081064
n= 62 D(0,1,n)=  -1.3725123025
n= 63 D(0,1,n)=  0.125864813485
n= 64 D(0,1,n)=  -0.116148949413
n= 65 D(0,1,n)=  -0.330239758735
n= 66 D(0,1,n)=  3.15403329161
n= 67 D(0,1,n)=  2.65808073351
n= 68 D(0,1,n)=  2.74318430533
n= 69 D(0,1,n)=  -1.2193824757
n= 70 D(0,1,n)=  -0.272142990763
n= 71 D(0,1,n)=  0.0900264143981
n= 72 D(0,1,n)=  -0.264488919386
n= 73 D(0,1,n)=  0.0745097871799
n= 74 D(0,1,n)=  0.241162400055
n= 75 D(0,1,n)=  0.291654831328
n= 76 D(0,1,n)=  -0.193543893247
n= 77 D(0,1,n)=  0.0893037941445
v=  [-0.0010074432125364173, 2.4605745538885157e-05, -0.00079203914467766787, -0.00016578611875744194, -9.7013826250840087e-05, -0.00063965520822343073, 0.00073451302229708064, -0.0010474682704252646, 0.00031732774865007998, 0.00079409826994873581, 0.0003858479297817513, -0.00012582364855159777, -0.00059338483407337067, 1.7955837393394853e-05, 0.0012125692892996282, 0.00025367956885695035, 0.00017887085899157638, 0.00049700212432447451, 0.0033416302590301115, 0.0014431044721218934, 0.0017838821661036492, -0.001077939763581193, 0.00022843305293351553, 0.0011387217327084034, -0.0022228802565747198, 0.00053485495354111106, 0.00042073924814997539, -0.00092048410860278687, 0.00049393575298986526, 0.00055470997570652818, -0.00076061105262244114, -0.0013630922731080863, -0.00016894867239955933, -0.00059141862595544115, -0.00051622375675646284, -7.5490770001149563e-05, 0.0030616727768471787, 0.00079900317473203706, -0.00017392896774651818, 0.00036889757398451527, 0.00082784346441260883, -0.0001692305741874535, 0.00097970714310579698, -0.0027254882695868987, 0.00021244046451361265, 0.00052942767781952757, 0.0011183962074084862, -0.00022357938518960749, -0.0006836826361026853, -0.0001575290600738081, 0.00032074766250413567, -0.0012236527664680448, -0.00043920397438099195, 0.00025471431695397697, 0.00031343139957916498, 0.00061174615157569604, 0.0004338257689292157, -0.0006071268152510747, -0.001650096554264341, 0.0012648510431629058, 0.00058319695547754367, -0.00036248993533242855, -0.00055499669270018029, 0.0020909628160027233, -0.001591847043344409, -0.00027972872450372435, 0.00022645344951685551, -9.4615898172681657e-05, -0.00062174660780599667, 0.0007735628532852878, 0.00047584897758505275, -0.0012419170234624546, 0.00065585177114777275, -0.001606058412915523, -0.00013907591253518631, 0.00062757523000367876, -0.0010264814071968735, -0.00090462133517803147]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999776
Pold_max = 1.9997844
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9997844
den_err = 1.9990661
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999880
Pold_max = 1.9999776
den_err = 1.9999314
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999968
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999889
Pold_max = 1.9999880
den_err = 1.9999968
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999889
Pold_max = 1.9999889
den_err = 1.9999959
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999767
Pold_max = 1.9999997
den_err = 0.39999918
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998992
Pold_max = 1.6005831
den_err = 0.31999223
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9373030
Pold_max = 1.4895052
den_err = 0.25597782
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5861401
Pold_max = 1.4160281
den_err = 0.19151668
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5502854
Pold_max = 1.3701423
den_err = 0.12999281
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5249567
Pold_max = 1.3360127
den_err = 0.10561233
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5071376
Pold_max = 1.3598447
den_err = 0.085410881
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4945497
Pold_max = 1.3816081
den_err = 0.068909609
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4866063
Pold_max = 1.4039487
den_err = 0.055524175
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4847041
Pold_max = 1.4210280
den_err = 0.044706889
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4833790
Pold_max = 1.4341437
den_err = 0.035983679
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4824548
Pold_max = 1.4442558
den_err = 0.028957978
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4818101
Pold_max = 1.4520804
den_err = 0.023303649
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4813610
Pold_max = 1.4581553
den_err = 0.018754951
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4810486
Pold_max = 1.4628863
den_err = 0.015096512
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4808316
Pold_max = 1.4665812
den_err = 0.012206662
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4806809
Pold_max = 1.4694747
den_err = 0.010099245
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4805760
Pold_max = 1.4717461
den_err = 0.0083767401
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4805026
Pold_max = 1.4735330
den_err = 0.0069668920
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4804505
Pold_max = 1.4749416
den_err = 0.0058110739
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4804128
Pold_max = 1.4760538
den_err = 0.0048617698
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4803844
Pold_max = 1.4769332
den_err = 0.0040804896
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4803623
Pold_max = 1.4776291
den_err = 0.0034360590
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4803440
Pold_max = 1.4781802
den_err = 0.0029032248
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4803281
Pold_max = 1.4786166
den_err = 0.0024615228
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4803137
Pold_max = 1.4789621
den_err = 0.0020943595
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4803001
Pold_max = 1.4792353
den_err = 0.0017882702
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4802871
Pold_max = 1.4794509
den_err = 0.0015323189
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4802744
Pold_max = 1.4796208
den_err = 0.0013176142
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4802620
Pold_max = 1.4797540
den_err = 0.0011369185
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4802498
Pold_max = 1.4798581
den_err = 0.00098433198
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4802380
Pold_max = 1.4799389
den_err = 0.00085503859
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4802264
Pold_max = 1.4800011
den_err = 0.00074510028
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4802153
Pold_max = 1.4800485
den_err = 0.00065129120
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4802045
Pold_max = 1.4800840
den_err = 0.00057096371
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4801942
Pold_max = 1.4801103
den_err = 0.00050194021
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4801845
Pold_max = 1.4801291
den_err = 0.00044242562
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4801752
Pold_max = 1.4801422
den_err = 0.00039093658
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4801665
Pold_max = 1.4801506
den_err = 0.00034624423
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4801583
Pold_max = 1.4801555
den_err = 0.00030732773
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4801506
Pold_max = 1.4801577
den_err = 0.00027333664
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4801435
Pold_max = 1.4801578
den_err = 0.00024356037
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4801369
Pold_max = 1.4801564
den_err = 0.00021740334
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4801309
Pold_max = 1.4801538
den_err = 0.00019436476
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4801253
Pold_max = 1.4801504
den_err = 0.00017402214
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4801202
Pold_max = 1.4801465
den_err = 0.00015601789
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4801155
Pold_max = 1.4801423
den_err = 0.00014004827
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4801112
Pold_max = 1.4801379
den_err = 0.00012585443
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4801074
Pold_max = 1.4801334
den_err = 0.00011321499
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4801039
Pold_max = 1.4801290
den_err = 0.00010193999
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4801007
Pold_max = 1.4801246
den_err = 9.1865848e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4800979
Pold_max = 1.4801205
den_err = 8.3598998e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4800953
Pold_max = 1.4801165
den_err = 7.6220355e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4800930
Pold_max = 1.4801128
den_err = 6.9463245e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4800910
Pold_max = 1.4801093
den_err = 6.3281679e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4800892
Pold_max = 1.4801061
den_err = 5.7631664e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4800876
Pold_max = 1.4801030
den_err = 5.2471463e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4800862
Pold_max = 1.4801003
den_err = 4.7761751e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4800849
Pold_max = 1.4800977
den_err = 4.3465680e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4800838
Pold_max = 1.4800954
den_err = 3.9548882e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4800829
Pold_max = 1.4800933
den_err = 3.5979421e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4800820
Pold_max = 1.4800914
den_err = 3.2727720e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4800813
Pold_max = 1.4800897
den_err = 2.9766456e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4800807
Pold_max = 1.4800882
den_err = 2.7070450e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4800802
Pold_max = 1.4800868
den_err = 2.4616541e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4800797
Pold_max = 1.4800856
den_err = 2.2383461e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4800794
Pold_max = 1.4800845
den_err = 2.0351709e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4800790
Pold_max = 1.4800835
den_err = 1.8503425e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4800788
Pold_max = 1.4800827
den_err = 1.6822270e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4800786
Pold_max = 1.4800820
den_err = 1.5293310e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4800784
Pold_max = 1.4800813
den_err = 1.3902904e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4800783
Pold_max = 1.4800808
den_err = 1.2638606e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4800782
Pold_max = 1.4800803
den_err = 1.1532504e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4800782
Pold_max = 1.4800799
den_err = 1.0834938e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4800781
Pold_max = 1.4800796
den_err = 1.0177805e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4800781
Pold_max = 1.4800793
den_err = 9.5589249e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7690000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7130000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.40386
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3240000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -510.71478
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.2910000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.097
actual force: n=  0 MOL[i].f[n]=  -0.0411793468226
all forces: n= 

s=  0 force(s,n)=  (-0.0411793468226-0j)
s=  1 force(s,n)=  (-0.0453836059904-0j)
actual force: n=  1 MOL[i].f[n]=  0.04518228233
all forces: n= 

s=  0 force(s,n)=  (0.04518228233-0j)
s=  1 force(s,n)=  (0.042860510743-0j)
actual force: n=  2 MOL[i].f[n]=  0.0737450675859
all forces: n= 

s=  0 force(s,n)=  (0.0737450675859-0j)
s=  1 force(s,n)=  (0.0744479751702-0j)
actual force: n=  3 MOL[i].f[n]=  0.0788795595859
all forces: n= 

s=  0 force(s,n)=  (0.0788795595859-0j)
s=  1 force(s,n)=  (0.08956581787-0j)
actual force: n=  4 MOL[i].f[n]=  -0.000479005728047
all forces: n= 

s=  0 force(s,n)=  (-0.000479005728047-0j)
s=  1 force(s,n)=  (0.0105882123066-0j)
actual force: n=  5 MOL[i].f[n]=  0.0281112978139
all forces: n= 

s=  0 force(s,n)=  (0.0281112978139-0j)
s=  1 force(s,n)=  (0.0302303502559-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0621359268443
all forces: n= 

s=  0 force(s,n)=  (-0.0621359268443-0j)
s=  1 force(s,n)=  (-0.0950885269873-0j)
actual force: n=  7 MOL[i].f[n]=  0.0239251551277
all forces: n= 

s=  0 force(s,n)=  (0.0239251551277-0j)
s=  1 force(s,n)=  (0.00405693682179-0j)
actual force: n=  8 MOL[i].f[n]=  0.0581695224233
all forces: n= 

s=  0 force(s,n)=  (0.0581695224233-0j)
s=  1 force(s,n)=  (0.0575700011398-0j)
actual force: n=  9 MOL[i].f[n]=  0.0707077340509
all forces: n= 

s=  0 force(s,n)=  (0.0707077340509-0j)
s=  1 force(s,n)=  (0.0728575491891-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0258757365368
all forces: n= 

s=  0 force(s,n)=  (-0.0258757365368-0j)
s=  1 force(s,n)=  (-0.0249904297086-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0589680828106
all forces: n= 

s=  0 force(s,n)=  (-0.0589680828106-0j)
s=  1 force(s,n)=  (-0.0618579003747-0j)
actual force: n=  12 MOL[i].f[n]=  0.0432476219607
all forces: n= 

s=  0 force(s,n)=  (0.0432476219607-0j)
s=  1 force(s,n)=  (0.0322338468494-0j)
actual force: n=  13 MOL[i].f[n]=  0.0275996737099
all forces: n= 

s=  0 force(s,n)=  (0.0275996737099-0j)
s=  1 force(s,n)=  (0.0209751501132-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0623686458784
all forces: n= 

s=  0 force(s,n)=  (-0.0623686458784-0j)
s=  1 force(s,n)=  (-0.0615734684778-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0350164927773
all forces: n= 

s=  0 force(s,n)=  (-0.0350164927773-0j)
s=  1 force(s,n)=  (-0.0236399188321-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0738702928462
all forces: n= 

s=  0 force(s,n)=  (-0.0738702928462-0j)
s=  1 force(s,n)=  (-0.0669541573392-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0514258506591
all forces: n= 

s=  0 force(s,n)=  (-0.0514258506591-0j)
s=  1 force(s,n)=  (-0.0540402420009-0j)
actual force: n=  18 MOL[i].f[n]=  0.0370024253793
all forces: n= 

s=  0 force(s,n)=  (0.0370024253793-0j)
s=  1 force(s,n)=  (0.0365680845035-0j)
actual force: n=  19 MOL[i].f[n]=  0.0199279864491
all forces: n= 

s=  0 force(s,n)=  (0.0199279864491-0j)
s=  1 force(s,n)=  (0.0197139147302-0j)
actual force: n=  20 MOL[i].f[n]=  0.000955051256067
all forces: n= 

s=  0 force(s,n)=  (0.000955051256067-0j)
s=  1 force(s,n)=  (0.00197300668085-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00932224571316
all forces: n= 

s=  0 force(s,n)=  (-0.00932224571316-0j)
s=  1 force(s,n)=  (-0.0104772153183-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0156909219823
all forces: n= 

s=  0 force(s,n)=  (-0.0156909219823-0j)
s=  1 force(s,n)=  (-0.0166578288345-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0416950300402
all forces: n= 

s=  0 force(s,n)=  (-0.0416950300402-0j)
s=  1 force(s,n)=  (-0.0406953363607-0j)
actual force: n=  24 MOL[i].f[n]=  -0.081856951964
all forces: n= 

s=  0 force(s,n)=  (-0.081856951964-0j)
s=  1 force(s,n)=  (-0.081421672566-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0377363293222
all forces: n= 

s=  0 force(s,n)=  (-0.0377363293222-0j)
s=  1 force(s,n)=  (-0.0373430420531-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00448795738003
all forces: n= 

s=  0 force(s,n)=  (-0.00448795738003-0j)
s=  1 force(s,n)=  (-0.00430679853177-0j)
actual force: n=  27 MOL[i].f[n]=  0.00335168494103
all forces: n= 

s=  0 force(s,n)=  (0.00335168494103-0j)
s=  1 force(s,n)=  (0.00340630296259-0j)
actual force: n=  28 MOL[i].f[n]=  0.0223191482155
all forces: n= 

s=  0 force(s,n)=  (0.0223191482155-0j)
s=  1 force(s,n)=  (0.0222036990858-0j)
actual force: n=  29 MOL[i].f[n]=  0.0443924877133
all forces: n= 

s=  0 force(s,n)=  (0.0443924877133-0j)
s=  1 force(s,n)=  (0.0444153242292-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0326739537281
all forces: n= 

s=  0 force(s,n)=  (-0.0326739537281-0j)
s=  1 force(s,n)=  (-0.0325644952373-0j)
actual force: n=  31 MOL[i].f[n]=  0.00130332587886
all forces: n= 

s=  0 force(s,n)=  (0.00130332587886-0j)
s=  1 force(s,n)=  (0.000999270729914-0j)
actual force: n=  32 MOL[i].f[n]=  0.0260888417427
all forces: n= 

s=  0 force(s,n)=  (0.0260888417427-0j)
s=  1 force(s,n)=  (0.0261157305829-0j)
actual force: n=  33 MOL[i].f[n]=  0.0483138842268
all forces: n= 

s=  0 force(s,n)=  (0.0483138842268-0j)
s=  1 force(s,n)=  (0.147652269721-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0946106680568
all forces: n= 

s=  0 force(s,n)=  (-0.0946106680568-0j)
s=  1 force(s,n)=  (-0.107222944028-0j)
actual force: n=  35 MOL[i].f[n]=  -0.00202287006551
all forces: n= 

s=  0 force(s,n)=  (-0.00202287006551-0j)
s=  1 force(s,n)=  (0.0931118317002-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0251402946907
all forces: n= 

s=  0 force(s,n)=  (-0.0251402946907-0j)
s=  1 force(s,n)=  (-0.0403458562621-0j)
actual force: n=  37 MOL[i].f[n]=  0.12184129766
all forces: n= 

s=  0 force(s,n)=  (0.12184129766-0j)
s=  1 force(s,n)=  (0.121083783455-0j)
actual force: n=  38 MOL[i].f[n]=  0.0175872227907
all forces: n= 

s=  0 force(s,n)=  (0.0175872227907-0j)
s=  1 force(s,n)=  (0.0209523022661-0j)
actual force: n=  39 MOL[i].f[n]=  0.0244700970669
all forces: n= 

s=  0 force(s,n)=  (0.0244700970669-0j)
s=  1 force(s,n)=  (-0.101355424578-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0732544810836
all forces: n= 

s=  0 force(s,n)=  (-0.0732544810836-0j)
s=  1 force(s,n)=  (-0.0680973839301-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0122255548612
all forces: n= 

s=  0 force(s,n)=  (-0.0122255548612-0j)
s=  1 force(s,n)=  (-0.0879915346918-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0579278308904
all forces: n= 

s=  0 force(s,n)=  (-0.0579278308904-0j)
s=  1 force(s,n)=  (-0.0343389400822-0j)
actual force: n=  43 MOL[i].f[n]=  0.0715336723672
all forces: n= 

s=  0 force(s,n)=  (0.0715336723672-0j)
s=  1 force(s,n)=  (0.0660820625716-0j)
actual force: n=  44 MOL[i].f[n]=  0.0433809939973
all forces: n= 

s=  0 force(s,n)=  (0.0433809939973-0j)
s=  1 force(s,n)=  (0.0383620513879-0j)
actual force: n=  45 MOL[i].f[n]=  0.107725349059
all forces: n= 

s=  0 force(s,n)=  (0.107725349059-0j)
s=  1 force(s,n)=  (0.189236087456-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0453557093706
all forces: n= 

s=  0 force(s,n)=  (-0.0453557093706-0j)
s=  1 force(s,n)=  (-0.00541529229157-0j)
actual force: n=  47 MOL[i].f[n]=  -0.217559089272
all forces: n= 

s=  0 force(s,n)=  (-0.217559089272-0j)
s=  1 force(s,n)=  (-0.19807148255-0j)
actual force: n=  48 MOL[i].f[n]=  -0.252600645015
all forces: n= 

s=  0 force(s,n)=  (-0.252600645015-0j)
s=  1 force(s,n)=  (-0.265004136502-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0784394345908
all forces: n= 

s=  0 force(s,n)=  (-0.0784394345908-0j)
s=  1 force(s,n)=  (-0.0747922515137-0j)
actual force: n=  50 MOL[i].f[n]=  -0.087155898033
all forces: n= 

s=  0 force(s,n)=  (-0.087155898033-0j)
s=  1 force(s,n)=  (-0.139359711504-0j)
actual force: n=  51 MOL[i].f[n]=  0.128548336908
all forces: n= 

s=  0 force(s,n)=  (0.128548336908-0j)
s=  1 force(s,n)=  (0.15023293238-0j)
actual force: n=  52 MOL[i].f[n]=  0.0759110959056
all forces: n= 

s=  0 force(s,n)=  (0.0759110959056-0j)
s=  1 force(s,n)=  (0.051570346979-0j)
actual force: n=  53 MOL[i].f[n]=  0.178938960499
all forces: n= 

s=  0 force(s,n)=  (0.178938960499-0j)
s=  1 force(s,n)=  (0.133926231231-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0977445470391
all forces: n= 

s=  0 force(s,n)=  (-0.0977445470391-0j)
s=  1 force(s,n)=  (-0.116392308255-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0652477574354
all forces: n= 

s=  0 force(s,n)=  (-0.0652477574354-0j)
s=  1 force(s,n)=  (-0.0562234829571-0j)
actual force: n=  56 MOL[i].f[n]=  -0.118738939417
all forces: n= 

s=  0 force(s,n)=  (-0.118738939417-0j)
s=  1 force(s,n)=  (-0.0750117739304-0j)
actual force: n=  57 MOL[i].f[n]=  0.0551604111604
all forces: n= 

s=  0 force(s,n)=  (0.0551604111604-0j)
s=  1 force(s,n)=  (0.0575477053947-0j)
actual force: n=  58 MOL[i].f[n]=  0.0539747135495
all forces: n= 

s=  0 force(s,n)=  (0.0539747135495-0j)
s=  1 force(s,n)=  (0.0518061121037-0j)
actual force: n=  59 MOL[i].f[n]=  0.109246143319
all forces: n= 

s=  0 force(s,n)=  (0.109246143319-0j)
s=  1 force(s,n)=  (0.107325610456-0j)
actual force: n=  60 MOL[i].f[n]=  -0.045684758534
all forces: n= 

s=  0 force(s,n)=  (-0.045684758534-0j)
s=  1 force(s,n)=  (-0.035134933662-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0276331914281
all forces: n= 

s=  0 force(s,n)=  (-0.0276331914281-0j)
s=  1 force(s,n)=  (-0.0100452358821-0j)
actual force: n=  62 MOL[i].f[n]=  0.0161642735741
all forces: n= 

s=  0 force(s,n)=  (0.0161642735741-0j)
s=  1 force(s,n)=  (0.0564501436231-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0498671018206
all forces: n= 

s=  0 force(s,n)=  (-0.0498671018206-0j)
s=  1 force(s,n)=  (-0.048357532613-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00658201739448
all forces: n= 

s=  0 force(s,n)=  (-0.00658201739448-0j)
s=  1 force(s,n)=  (-0.0080155429583-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0201177523056
all forces: n= 

s=  0 force(s,n)=  (-0.0201177523056-0j)
s=  1 force(s,n)=  (-0.0214665767541-0j)
actual force: n=  66 MOL[i].f[n]=  0.0633961095264
all forces: n= 

s=  0 force(s,n)=  (0.0633961095264-0j)
s=  1 force(s,n)=  (0.0249423999965-0j)
actual force: n=  67 MOL[i].f[n]=  0.0455812234468
all forces: n= 

s=  0 force(s,n)=  (0.0455812234468-0j)
s=  1 force(s,n)=  (0.0265357900077-0j)
actual force: n=  68 MOL[i].f[n]=  0.0327991848569
all forces: n= 

s=  0 force(s,n)=  (0.0327991848569-0j)
s=  1 force(s,n)=  (0.0118263867948-0j)
actual force: n=  69 MOL[i].f[n]=  0.146667605868
all forces: n= 

s=  0 force(s,n)=  (0.146667605868-0j)
s=  1 force(s,n)=  (0.143758986975-0j)
actual force: n=  70 MOL[i].f[n]=  0.0367988517625
all forces: n= 

s=  0 force(s,n)=  (0.0367988517625-0j)
s=  1 force(s,n)=  (0.0310219068658-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00901098308379
all forces: n= 

s=  0 force(s,n)=  (-0.00901098308379-0j)
s=  1 force(s,n)=  (-0.00830429474359-0j)
actual force: n=  72 MOL[i].f[n]=  0.0147125839752
all forces: n= 

s=  0 force(s,n)=  (0.0147125839752-0j)
s=  1 force(s,n)=  (0.0133321058259-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00687815214052
all forces: n= 

s=  0 force(s,n)=  (-0.00687815214052-0j)
s=  1 force(s,n)=  (0.00285808350606-0j)
actual force: n=  74 MOL[i].f[n]=  0.0128987844034
all forces: n= 

s=  0 force(s,n)=  (0.0128987844034-0j)
s=  1 force(s,n)=  (0.0116084944834-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0310333078701
all forces: n= 

s=  0 force(s,n)=  (-0.0310333078701-0j)
s=  1 force(s,n)=  (-0.0318295222393-0j)
actual force: n=  76 MOL[i].f[n]=  0.00575527151331
all forces: n= 

s=  0 force(s,n)=  (0.00575527151331-0j)
s=  1 force(s,n)=  (0.00340181147697-0j)
actual force: n=  77 MOL[i].f[n]=  0.0432988218314
all forces: n= 

s=  0 force(s,n)=  (0.0432988218314-0j)
s=  1 force(s,n)=  (0.0443636799185-0j)
half  4.97257761317 -3.62977854674 0.0788795595859 -113.566837603
end  4.97257761317 -2.84098295088 0.0788795595859 0.21864484531
Hopping probability matrix = 

     0.31345274     0.68654726
    0.098102845     0.90189715
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.97257761317 -2.84098295088 0.0788795595859
n= 0 D(0,1,n)=  4.85872511705
n= 1 D(0,1,n)=  2.63871602257
n= 2 D(0,1,n)=  -3.24664477656
n= 3 D(0,1,n)=  -1.70759057172
n= 4 D(0,1,n)=  3.37789623737
n= 5 D(0,1,n)=  3.33369308896
n= 6 D(0,1,n)=  2.5472252952
n= 7 D(0,1,n)=  -1.93637731595
n= 8 D(0,1,n)=  -1.95698827708
n= 9 D(0,1,n)=  -2.83475460671
n= 10 D(0,1,n)=  5.34519788471
n= 11 D(0,1,n)=  -7.52879890047
n= 12 D(0,1,n)=  3.93915423346
n= 13 D(0,1,n)=  5.80691771101
n= 14 D(0,1,n)=  5.95021866213
n= 15 D(0,1,n)=  -3.03963822896
n= 16 D(0,1,n)=  -10.631231524
n= 17 D(0,1,n)=  -0.289657219952
n= 18 D(0,1,n)=  -3.35463944026
n= 19 D(0,1,n)=  -2.29749913553
n= 20 D(0,1,n)=  -0.704965733009
n= 21 D(0,1,n)=  -1.71719414768
n= 22 D(0,1,n)=  -1.47495432959
n= 23 D(0,1,n)=  1.28040714682
n= 24 D(0,1,n)=  -0.352342736885
n= 25 D(0,1,n)=  -2.11592039467
n= 26 D(0,1,n)=  0.131851101409
n= 27 D(0,1,n)=  1.91926386578
n= 28 D(0,1,n)=  0.921827468094
n= 29 D(0,1,n)=  0.660888817569
n= 30 D(0,1,n)=  -0.158956972816
n= 31 D(0,1,n)=  0.353366778906
n= 32 D(0,1,n)=  -0.180324441434
n= 33 D(0,1,n)=  -8.97640770368
n= 34 D(0,1,n)=  4.28420550986
n= 35 D(0,1,n)=  4.91752003808
n= 36 D(0,1,n)=  -0.00951278780918
n= 37 D(0,1,n)=  -1.93050720838
n= 38 D(0,1,n)=  -1.08204986735
n= 39 D(0,1,n)=  10.1265203239
n= 40 D(0,1,n)=  1.15411175407
n= 41 D(0,1,n)=  -2.60180182641
n= 42 D(0,1,n)=  0.448661624362
n= 43 D(0,1,n)=  -1.56123100213
n= 44 D(0,1,n)=  0.507977120204
n= 45 D(0,1,n)=  -2.77043007565
n= 46 D(0,1,n)=  0.268231985906
n= 47 D(0,1,n)=  4.18396661284
n= 48 D(0,1,n)=  -4.39161884219
n= 49 D(0,1,n)=  -5.15860982326
n= 50 D(0,1,n)=  0.104890400526
n= 51 D(0,1,n)=  3.65819627828
n= 52 D(0,1,n)=  -1.25030137472
n= 53 D(0,1,n)=  -1.12520014063
n= 54 D(0,1,n)=  -1.22800507912
n= 55 D(0,1,n)=  0.725271060506
n= 56 D(0,1,n)=  -1.08590131376
n= 57 D(0,1,n)=  1.33330915289
n= 58 D(0,1,n)=  2.1269972055
n= 59 D(0,1,n)=  2.82479455765
n= 60 D(0,1,n)=  -0.382659629482
n= 61 D(0,1,n)=  0.746826276908
n= 62 D(0,1,n)=  -2.11249313946
n= 63 D(0,1,n)=  0.220206475344
n= 64 D(0,1,n)=  0.260142555942
n= 65 D(0,1,n)=  -0.301276675155
n= 66 D(0,1,n)=  -4.6024008172
n= 67 D(0,1,n)=  -1.26054178927
n= 68 D(0,1,n)=  -1.4965840865
n= 69 D(0,1,n)=  6.95399578235
n= 70 D(0,1,n)=  1.64944818022
n= 71 D(0,1,n)=  -0.0571901885791
n= 72 D(0,1,n)=  -0.221472777567
n= 73 D(0,1,n)=  -0.12117879473
n= 74 D(0,1,n)=  -0.0755903190327
n= 75 D(0,1,n)=  -0.257633730883
n= 76 D(0,1,n)=  0.0791960605955
n= 77 D(0,1,n)=  -0.05074064081
v=  [-0.0010450596345565029, 6.5878760559668896e-05, -0.00072467465742243758, -9.3731386686899217e-05, -9.7451387382974371e-05, -0.00061397615977575059, 0.00067775322819804706, -0.0010256131706817887, 0.00037046432008739993, 0.0008586882202362171, 0.00036221101708754398, -0.00017968968723053197, -0.00055387908848575894, 4.3167528544338662e-05, 0.0011555969115130038, 0.00022169277762278342, 0.0001113919812322424, 0.00045002574780572864, 0.0037444040179384903, 0.0016600218748945926, 0.0017942779599040054, -0.0011794130023991486, 5.7636366965655964e-05, 0.00068486867294471551, -0.003113898396530351, 0.00012409260343266009, 0.00037188754599140562, -0.000884000804372462, 0.00073688110401004092, 0.0010379250341864454, -0.0011162691216960818, -0.0013489054878384333, 0.00011503003295717996, -0.00055357383652020718, -0.00059033331901254475, -7.7075306059664689e-05, 0.0027880190666147307, 0.0021252534663196805, 1.7509073397320192e-05, 0.00038806526637309051, 0.00077046243500119205, -0.00017880698388534063, 0.00034915901135660325, -0.0019468396860814763, 0.00068464534941953855, 0.00062783240021429935, 0.0010769647706240367, -0.00042231479863902055, -0.00091442773525034562, -0.00022918174770127688, 0.0002411326784182463, -0.0011062267054883024, -0.00036986086819007594, 0.00041817109743581788, 0.0002241439189538909, 0.00055214376909676853, 0.00032536037547422248, -6.7022236664518693e-06, -0.0010625783567544773, 0.002454002276888917, 0.00054146493956421557, -0.00038773224417717794, -0.00054023098650691961, 0.0015481562339950492, -0.0016634927222424457, -0.00049871174072088696, 0.00028436439260809377, -5.2978459270251658e-05, -0.00059178527828786525, 0.0023700490922322352, 0.00087640682469808525, -0.0013400021487187624, 0.00081599918554525253, -0.00168092753740074, 1.3281779061881618e-06, 0.00028977569567388285, -0.00096383490991482047, -0.00043331089953551764]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999766
Pold_max = 1.9997966
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9997966
den_err = 1.9991055
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999872
Pold_max = 1.9999766
den_err = 1.9999263
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999966
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999884
Pold_max = 1.9999872
den_err = 1.9999967
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999884
Pold_max = 1.9999884
den_err = 1.9999956
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999753
Pold_max = 1.9999997
den_err = 0.39999911
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998934
Pold_max = 1.6006267
den_err = 0.31999192
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9359560
Pold_max = 1.4908000
den_err = 0.25597644
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5729363
Pold_max = 1.4122513
den_err = 0.19127394
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5373396
Pold_max = 1.3662845
den_err = 0.13093937
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5131205
Pold_max = 1.3356802
den_err = 0.10656952
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5081521
Pold_max = 1.3609170
den_err = 0.086270421
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5048116
Pold_max = 1.3891712
den_err = 0.069651580
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5025561
Pold_max = 1.4129674
den_err = 0.056152848
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5010349
Pold_max = 1.4313362
den_err = 0.045234258
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5000149
Pold_max = 1.4455802
den_err = 0.036423589
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4993387
Pold_max = 1.4566711
den_err = 0.029323818
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4988985
Pold_max = 1.4653399
den_err = 0.023607477
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4986199
Pold_max = 1.4721397
den_err = 0.019007237
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4984511
Pold_max = 1.4774914
den_err = 0.015306159
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4983563
Pold_max = 1.4817171
den_err = 0.012328824
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4983104
Pold_max = 1.4850639
den_err = 0.0099337114
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4982961
Pold_max = 1.4877224
den_err = 0.0082439009
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4983014
Pold_max = 1.4898400
den_err = 0.0068677645
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4983182
Pold_max = 1.4915312
den_err = 0.0057379588
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4983409
Pold_max = 1.4928853
den_err = 0.0048086581
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4983660
Pold_max = 1.4939719
den_err = 0.0040426936
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4983912
Pold_max = 1.4948457
den_err = 0.0034099255
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4984149
Pold_max = 1.4955497
den_err = 0.0028859118
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4984366
Pold_max = 1.4961180
den_err = 0.0024508239
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4984557
Pold_max = 1.4965774
den_err = 0.0020885669
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4984722
Pold_max = 1.4969492
den_err = 0.0017860664
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4984862
Pold_max = 1.4972505
den_err = 0.0015326923
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4984979
Pold_max = 1.4974949
den_err = 0.0013227792
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4985074
Pold_max = 1.4976931
den_err = 0.0011554725
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4985150
Pold_max = 1.4978541
den_err = 0.0010113764
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4985210
Pold_max = 1.4979847
den_err = 0.00088706668
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4985257
Pold_max = 1.4980908
den_err = 0.00077963159
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4985292
Pold_max = 1.4981768
den_err = 0.00068659967
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4985318
Pold_max = 1.4982466
den_err = 0.00060587533
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4985337
Pold_max = 1.4983031
den_err = 0.00053568254
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4985349
Pold_max = 1.4983489
den_err = 0.00047451607
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4985357
Pold_max = 1.4983858
den_err = 0.00042109967
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4985361
Pold_max = 1.4984156
den_err = 0.00037435042
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4985362
Pold_max = 1.4984397
den_err = 0.00033334845
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4985361
Pold_max = 1.4984589
den_err = 0.00029731137
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4985360
Pold_max = 1.4984744
den_err = 0.00026557270
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4985357
Pold_max = 1.4984867
den_err = 0.00023756371
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4985354
Pold_max = 1.4984966
den_err = 0.00021279819
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4985352
Pold_max = 1.4985044
den_err = 0.00019085966
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4985349
Pold_max = 1.4985106
den_err = 0.00017139057
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4985347
Pold_max = 1.4985155
den_err = 0.00015408336
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4985345
Pold_max = 1.4985194
den_err = 0.00013867283
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4985343
Pold_max = 1.4985225
den_err = 0.00012492979
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4985342
Pold_max = 1.4985249
den_err = 0.00011265575
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4985342
Pold_max = 1.4985267
den_err = 0.00010167838
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4985343
Pold_max = 1.4985282
den_err = 9.1847747e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4985343
Pold_max = 1.4985294
den_err = 8.3033079e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4985345
Pold_max = 1.4985304
den_err = 7.5120096e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4985347
Pold_max = 1.4985312
den_err = 6.8008693e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4985349
Pold_max = 1.4985319
den_err = 6.1611008e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4985352
Pold_max = 1.4985324
den_err = 5.5849760e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4985355
Pold_max = 1.4985329
den_err = 5.0656841e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4985359
Pold_max = 1.4985334
den_err = 4.5972118e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4985363
Pold_max = 1.4985338
den_err = 4.1742397e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4985366
Pold_max = 1.4985342
den_err = 3.7920541e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4985371
Pold_max = 1.4985346
den_err = 3.4464711e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4985375
Pold_max = 1.4985350
den_err = 3.1337713e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4985379
Pold_max = 1.4985354
den_err = 2.8506429e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4985384
Pold_max = 1.4985359
den_err = 2.5941330e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4985388
Pold_max = 1.4985363
den_err = 2.3616050e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4985393
Pold_max = 1.4985367
den_err = 2.1507019e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4985398
Pold_max = 1.4985371
den_err = 1.9593137e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4985402
Pold_max = 1.4985376
den_err = 1.7855498e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4985407
Pold_max = 1.4985380
den_err = 1.6425150e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4985411
Pold_max = 1.4985384
den_err = 1.5447676e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4985415
Pold_max = 1.4985389
den_err = 1.4525679e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4985420
Pold_max = 1.4985393
den_err = 1.3656253e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4985424
Pold_max = 1.4985398
den_err = 1.2836627e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4985428
Pold_max = 1.4985402
den_err = 1.2064158e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4985432
Pold_max = 1.4985406
den_err = 1.1336327e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4985436
Pold_max = 1.4985411
den_err = 1.0650731e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4985439
Pold_max = 1.4985415
den_err = 1.0005084e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4985443
Pold_max = 1.4985419
den_err = 9.3972049e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Ground state calculations, time = 6.8480000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.64112
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3220000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -510.93758
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3240000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.254
actual force: n=  0 MOL[i].f[n]=  0.0489733845232
all forces: n= 

s=  0 force(s,n)=  (0.0489733845232-0j)
s=  1 force(s,n)=  (0.0441546741205-0j)
actual force: n=  1 MOL[i].f[n]=  0.0749202907864
all forces: n= 

s=  0 force(s,n)=  (0.0749202907864-0j)
s=  1 force(s,n)=  (0.0723816450018-0j)
actual force: n=  2 MOL[i].f[n]=  0.106739088748
all forces: n= 

s=  0 force(s,n)=  (0.106739088748-0j)
s=  1 force(s,n)=  (0.109212559379-0j)
actual force: n=  3 MOL[i].f[n]=  0.0726981725341
all forces: n= 

s=  0 force(s,n)=  (0.0726981725341-0j)
s=  1 force(s,n)=  (0.0905356399127-0j)
actual force: n=  4 MOL[i].f[n]=  0.00774729876097
all forces: n= 

s=  0 force(s,n)=  (0.00774729876097-0j)
s=  1 force(s,n)=  (0.0247490072517-0j)
actual force: n=  5 MOL[i].f[n]=  0.0521593737102
all forces: n= 

s=  0 force(s,n)=  (0.0521593737102-0j)
s=  1 force(s,n)=  (0.053213155883-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0751746709295
all forces: n= 

s=  0 force(s,n)=  (-0.0751746709295-0j)
s=  1 force(s,n)=  (-0.113881722427-0j)
actual force: n=  7 MOL[i].f[n]=  0.030025401589
all forces: n= 

s=  0 force(s,n)=  (0.030025401589-0j)
s=  1 force(s,n)=  (0.00387030690283-0j)
actual force: n=  8 MOL[i].f[n]=  0.0721688142925
all forces: n= 

s=  0 force(s,n)=  (0.0721688142925-0j)
s=  1 force(s,n)=  (0.0747788461024-0j)
actual force: n=  9 MOL[i].f[n]=  -0.00843952881154
all forces: n= 

s=  0 force(s,n)=  (-0.00843952881154-0j)
s=  1 force(s,n)=  (-0.00622137778672-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0566683114405
all forces: n= 

s=  0 force(s,n)=  (-0.0566683114405-0j)
s=  1 force(s,n)=  (-0.0554107110681-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0421633751331
all forces: n= 

s=  0 force(s,n)=  (-0.0421633751331-0j)
s=  1 force(s,n)=  (-0.0460513573342-0j)
actual force: n=  12 MOL[i].f[n]=  0.0725144926601
all forces: n= 

s=  0 force(s,n)=  (0.0725144926601-0j)
s=  1 force(s,n)=  (0.0564325233288-0j)
actual force: n=  13 MOL[i].f[n]=  0.0259949937817
all forces: n= 

s=  0 force(s,n)=  (0.0259949937817-0j)
s=  1 force(s,n)=  (0.0164100430158-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0919434024303
all forces: n= 

s=  0 force(s,n)=  (-0.0919434024303-0j)
s=  1 force(s,n)=  (-0.0909749507687-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0504788433205
all forces: n= 

s=  0 force(s,n)=  (-0.0504788433205-0j)
s=  1 force(s,n)=  (-0.0342009034376-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0891847178334
all forces: n= 

s=  0 force(s,n)=  (-0.0891847178334-0j)
s=  1 force(s,n)=  (-0.0795476570527-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0731366286853
all forces: n= 

s=  0 force(s,n)=  (-0.0731366286853-0j)
s=  1 force(s,n)=  (-0.0776433419559-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0357175859295
all forces: n= 

s=  0 force(s,n)=  (-0.0357175859295-0j)
s=  1 force(s,n)=  (-0.035974698916-0j)
actual force: n=  19 MOL[i].f[n]=  -0.000718812976468
all forces: n= 

s=  0 force(s,n)=  (-0.000718812976468-0j)
s=  1 force(s,n)=  (-0.000930335322586-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0173240305971
all forces: n= 

s=  0 force(s,n)=  (-0.0173240305971-0j)
s=  1 force(s,n)=  (-0.0161700620944-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00960783605351
all forces: n= 

s=  0 force(s,n)=  (-0.00960783605351-0j)
s=  1 force(s,n)=  (-0.0104373247599-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0193997929195
all forces: n= 

s=  0 force(s,n)=  (-0.0193997929195-0j)
s=  1 force(s,n)=  (-0.0207747817394-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0516461263664
all forces: n= 

s=  0 force(s,n)=  (-0.0516461263664-0j)
s=  1 force(s,n)=  (-0.0501470378299-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0310933685797
all forces: n= 

s=  0 force(s,n)=  (-0.0310933685797-0j)
s=  1 force(s,n)=  (-0.0307092717931-0j)
actual force: n=  25 MOL[i].f[n]=  -0.00799870191207
all forces: n= 

s=  0 force(s,n)=  (-0.00799870191207-0j)
s=  1 force(s,n)=  (-0.00762638808468-0j)
actual force: n=  26 MOL[i].f[n]=  -0.000462951986854
all forces: n= 

s=  0 force(s,n)=  (-0.000462951986854-0j)
s=  1 force(s,n)=  (-0.000308459350854-0j)
actual force: n=  27 MOL[i].f[n]=  0.00373237271278
all forces: n= 

s=  0 force(s,n)=  (0.00373237271278-0j)
s=  1 force(s,n)=  (0.00378668654112-0j)
actual force: n=  28 MOL[i].f[n]=  0.0202727761731
all forces: n= 

s=  0 force(s,n)=  (0.0202727761731-0j)
s=  1 force(s,n)=  (0.0199901923478-0j)
actual force: n=  29 MOL[i].f[n]=  0.0418706097938
all forces: n= 

s=  0 force(s,n)=  (0.0418706097938-0j)
s=  1 force(s,n)=  (0.0418088895243-0j)
actual force: n=  30 MOL[i].f[n]=  -0.027182137635
all forces: n= 

s=  0 force(s,n)=  (-0.027182137635-0j)
s=  1 force(s,n)=  (-0.0269817155948-0j)
actual force: n=  31 MOL[i].f[n]=  0.00195356990256
all forces: n= 

s=  0 force(s,n)=  (0.00195356990256-0j)
s=  1 force(s,n)=  (0.0015212142765-0j)
actual force: n=  32 MOL[i].f[n]=  0.0221871333504
all forces: n= 

s=  0 force(s,n)=  (0.0221871333504-0j)
s=  1 force(s,n)=  (0.0222015703085-0j)
actual force: n=  33 MOL[i].f[n]=  0.0564632447248
all forces: n= 

s=  0 force(s,n)=  (0.0564632447248-0j)
s=  1 force(s,n)=  (0.151219720732-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0446377951271
all forces: n= 

s=  0 force(s,n)=  (-0.0446377951271-0j)
s=  1 force(s,n)=  (-0.0561606607261-0j)
actual force: n=  35 MOL[i].f[n]=  0.00315702643871
all forces: n= 

s=  0 force(s,n)=  (0.00315702643871-0j)
s=  1 force(s,n)=  (0.0913634839246-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0209139444313
all forces: n= 

s=  0 force(s,n)=  (-0.0209139444313-0j)
s=  1 force(s,n)=  (-0.0339339237424-0j)
actual force: n=  37 MOL[i].f[n]=  0.0726771747448
all forces: n= 

s=  0 force(s,n)=  (0.0726771747448-0j)
s=  1 force(s,n)=  (0.0720827339676-0j)
actual force: n=  38 MOL[i].f[n]=  0.00297816049378
all forces: n= 

s=  0 force(s,n)=  (0.00297816049378-0j)
s=  1 force(s,n)=  (0.00764847261981-0j)
actual force: n=  39 MOL[i].f[n]=  0.0349747791094
all forces: n= 

s=  0 force(s,n)=  (0.0349747791094-0j)
s=  1 force(s,n)=  (-0.0987154315449-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0932670537831
all forces: n= 

s=  0 force(s,n)=  (-0.0932670537831-0j)
s=  1 force(s,n)=  (-0.0843172018137-0j)
actual force: n=  41 MOL[i].f[n]=  -0.013805870609
all forces: n= 

s=  0 force(s,n)=  (-0.013805870609-0j)
s=  1 force(s,n)=  (-0.0773195565773-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0679362587348
all forces: n= 

s=  0 force(s,n)=  (-0.0679362587348-0j)
s=  1 force(s,n)=  (-0.0372740647699-0j)
actual force: n=  43 MOL[i].f[n]=  0.0911306449515
all forces: n= 

s=  0 force(s,n)=  (0.0911306449515-0j)
s=  1 force(s,n)=  (0.0778007857092-0j)
actual force: n=  44 MOL[i].f[n]=  0.0457038851961
all forces: n= 

s=  0 force(s,n)=  (0.0457038851961-0j)
s=  1 force(s,n)=  (0.0352979846689-0j)
actual force: n=  45 MOL[i].f[n]=  0.0641060903246
all forces: n= 

s=  0 force(s,n)=  (0.0641060903246-0j)
s=  1 force(s,n)=  (0.158546195836-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0529659136703
all forces: n= 

s=  0 force(s,n)=  (-0.0529659136703-0j)
s=  1 force(s,n)=  (-0.00545072524406-0j)
actual force: n=  47 MOL[i].f[n]=  -0.218568864733
all forces: n= 

s=  0 force(s,n)=  (-0.218568864733-0j)
s=  1 force(s,n)=  (-0.213956764304-0j)
actual force: n=  48 MOL[i].f[n]=  -0.191576567758
all forces: n= 

s=  0 force(s,n)=  (-0.191576567758-0j)
s=  1 force(s,n)=  (-0.228007935903-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0671799324827
all forces: n= 

s=  0 force(s,n)=  (-0.0671799324827-0j)
s=  1 force(s,n)=  (-0.0662337933535-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0780818330142
all forces: n= 

s=  0 force(s,n)=  (-0.0780818330142-0j)
s=  1 force(s,n)=  (-0.113055423927-0j)
actual force: n=  51 MOL[i].f[n]=  0.179338131468
all forces: n= 

s=  0 force(s,n)=  (0.179338131468-0j)
s=  1 force(s,n)=  (0.18080978495-0j)
actual force: n=  52 MOL[i].f[n]=  0.0681237742495
all forces: n= 

s=  0 force(s,n)=  (0.0681237742495-0j)
s=  1 force(s,n)=  (0.0498930599373-0j)
actual force: n=  53 MOL[i].f[n]=  0.146732385711
all forces: n= 

s=  0 force(s,n)=  (0.146732385711-0j)
s=  1 force(s,n)=  (0.129658684048-0j)
actual force: n=  54 MOL[i].f[n]=  -0.103350878864
all forces: n= 

s=  0 force(s,n)=  (-0.103350878864-0j)
s=  1 force(s,n)=  (-0.107449000359-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0690461012436
all forces: n= 

s=  0 force(s,n)=  (-0.0690461012436-0j)
s=  1 force(s,n)=  (-0.0651393081582-0j)
actual force: n=  56 MOL[i].f[n]=  -0.136525003384
all forces: n= 

s=  0 force(s,n)=  (-0.136525003384-0j)
s=  1 force(s,n)=  (-0.110780425005-0j)
actual force: n=  57 MOL[i].f[n]=  0.0491825260946
all forces: n= 

s=  0 force(s,n)=  (0.0491825260946-0j)
s=  1 force(s,n)=  (0.0517483347962-0j)
actual force: n=  58 MOL[i].f[n]=  0.0511451441195
all forces: n= 

s=  0 force(s,n)=  (0.0511451441195-0j)
s=  1 force(s,n)=  (0.0487664388748-0j)
actual force: n=  59 MOL[i].f[n]=  0.0942617393877
all forces: n= 

s=  0 force(s,n)=  (0.0942617393877-0j)
s=  1 force(s,n)=  (0.0928167078475-0j)
actual force: n=  60 MOL[i].f[n]=  -0.073444681635
all forces: n= 

s=  0 force(s,n)=  (-0.073444681635-0j)
s=  1 force(s,n)=  (-0.0404322868405-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0200475048723
all forces: n= 

s=  0 force(s,n)=  (-0.0200475048723-0j)
s=  1 force(s,n)=  (-0.00692011376304-0j)
actual force: n=  62 MOL[i].f[n]=  0.0482591049891
all forces: n= 

s=  0 force(s,n)=  (0.0482591049891-0j)
s=  1 force(s,n)=  (0.0687442717297-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0718763644244
all forces: n= 

s=  0 force(s,n)=  (-0.0718763644244-0j)
s=  1 force(s,n)=  (-0.0703099128852-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00751403636353
all forces: n= 

s=  0 force(s,n)=  (-0.00751403636353-0j)
s=  1 force(s,n)=  (-0.007917506906-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0227490200394
all forces: n= 

s=  0 force(s,n)=  (-0.0227490200394-0j)
s=  1 force(s,n)=  (-0.0244944168543-0j)
actual force: n=  66 MOL[i].f[n]=  0.0695058590638
all forces: n= 

s=  0 force(s,n)=  (0.0695058590638-0j)
s=  1 force(s,n)=  (0.0253380462797-0j)
actual force: n=  67 MOL[i].f[n]=  0.0517627830852
all forces: n= 

s=  0 force(s,n)=  (0.0517627830852-0j)
s=  1 force(s,n)=  (0.033454138704-0j)
actual force: n=  68 MOL[i].f[n]=  0.0594730833932
all forces: n= 

s=  0 force(s,n)=  (0.0594730833932-0j)
s=  1 force(s,n)=  (0.0434761504334-0j)
actual force: n=  69 MOL[i].f[n]=  0.130834282681
all forces: n= 

s=  0 force(s,n)=  (0.130834282681-0j)
s=  1 force(s,n)=  (0.128978142265-0j)
actual force: n=  70 MOL[i].f[n]=  0.0331283975894
all forces: n= 

s=  0 force(s,n)=  (0.0331283975894-0j)
s=  1 force(s,n)=  (0.0301795348707-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00633471911833
all forces: n= 

s=  0 force(s,n)=  (-0.00633471911833-0j)
s=  1 force(s,n)=  (-0.00604968700415-0j)
actual force: n=  72 MOL[i].f[n]=  0.0143160063859
all forces: n= 

s=  0 force(s,n)=  (0.0143160063859-0j)
s=  1 force(s,n)=  (0.0132284224-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0064133486879
all forces: n= 

s=  0 force(s,n)=  (-0.0064133486879-0j)
s=  1 force(s,n)=  (0.00151540425205-0j)
actual force: n=  74 MOL[i].f[n]=  0.0136936234908
all forces: n= 

s=  0 force(s,n)=  (0.0136936234908-0j)
s=  1 force(s,n)=  (0.0125599138825-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0298466751747
all forces: n= 

s=  0 force(s,n)=  (-0.0298466751747-0j)
s=  1 force(s,n)=  (-0.0302486004031-0j)
actual force: n=  76 MOL[i].f[n]=  0.00615977357896
all forces: n= 

s=  0 force(s,n)=  (0.00615977357896-0j)
s=  1 force(s,n)=  (0.00381467812015-0j)
actual force: n=  77 MOL[i].f[n]=  0.0433577971016
all forces: n= 

s=  0 force(s,n)=  (0.0433577971016-0j)
s=  1 force(s,n)=  (0.0441707926546-0j)
half  4.97070298544 -2.05218735502 0.0726981725341 -113.575313405
end  4.97070298544 -1.32520562968 0.0726981725341 0.226142347105
Hopping probability matrix = 

    -0.15766284      1.1576628
     0.38608197     0.61391803
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.97070298544 -3.83123887819 0.0726981725341
n= 0 D(0,1,n)=  -4.01119020719
n= 1 D(0,1,n)=  -2.27346141234
n= 2 D(0,1,n)=  4.54003800695
n= 3 D(0,1,n)=  2.85053298609
n= 4 D(0,1,n)=  2.92968524108
n= 5 D(0,1,n)=  6.10037857354
n= 6 D(0,1,n)=  3.24931198766
n= 7 D(0,1,n)=  -1.40062888336
n= 8 D(0,1,n)=  -1.61038358544
n= 9 D(0,1,n)=  -3.10365658985
n= 10 D(0,1,n)=  -1.45734878542
n= 11 D(0,1,n)=  -7.84591632297
n= 12 D(0,1,n)=  3.86126487159
n= 13 D(0,1,n)=  6.74575700199
n= 14 D(0,1,n)=  6.52324347774
n= 15 D(0,1,n)=  -2.24841266093
n= 16 D(0,1,n)=  -5.10111613212
n= 17 D(0,1,n)=  -0.453819590763
n= 18 D(0,1,n)=  2.8863288298
n= 19 D(0,1,n)=  1.61417341689
n= 20 D(0,1,n)=  -0.662063698026
n= 21 D(0,1,n)=  -0.890997699461
n= 22 D(0,1,n)=  -1.78233966552
n= 23 D(0,1,n)=  -4.38574461623
n= 24 D(0,1,n)=  0.812556556058
n= 25 D(0,1,n)=  2.09322357236
n= 26 D(0,1,n)=  -0.0771231454341
n= 27 D(0,1,n)=  -1.41767414256
n= 28 D(0,1,n)=  -1.00249416975
n= 29 D(0,1,n)=  -0.686287632207
n= 30 D(0,1,n)=  0.454144105358
n= 31 D(0,1,n)=  -0.322540238557
n= 32 D(0,1,n)=  -0.121484179911
n= 33 D(0,1,n)=  -2.63402522782
n= 34 D(0,1,n)=  -1.76762272471
n= 35 D(0,1,n)=  2.08610250145
n= 36 D(0,1,n)=  -1.01145794634
n= 37 D(0,1,n)=  0.561279435244
n= 38 D(0,1,n)=  -0.596909917364
n= 39 D(0,1,n)=  -1.19178852323
n= 40 D(0,1,n)=  0.864046300246
n= 41 D(0,1,n)=  1.43569285806
n= 42 D(0,1,n)=  -0.179481050696
n= 43 D(0,1,n)=  0.0895298825341
n= 44 D(0,1,n)=  -0.155067390597
n= 45 D(0,1,n)=  1.65482069203
n= 46 D(0,1,n)=  -0.300097982215
n= 47 D(0,1,n)=  -4.49507424755
n= 48 D(0,1,n)=  1.46145336031
n= 49 D(0,1,n)=  -3.19863543671
n= 50 D(0,1,n)=  -1.86089743515
n= 51 D(0,1,n)=  0.497093653292
n= 52 D(0,1,n)=  2.13372716611
n= 53 D(0,1,n)=  -3.90762247197
n= 54 D(0,1,n)=  -1.81536578124
n= 55 D(0,1,n)=  -3.48582319494
n= 56 D(0,1,n)=  1.79285728927
n= 57 D(0,1,n)=  -2.79496204421
n= 58 D(0,1,n)=  1.7400130929
n= 59 D(0,1,n)=  2.26370484792
n= 60 D(0,1,n)=  -0.359451228896
n= 61 D(0,1,n)=  -1.41525654889
n= 62 D(0,1,n)=  4.84936193348
n= 63 D(0,1,n)=  0.631282617384
n= 64 D(0,1,n)=  0.188277752738
n= 65 D(0,1,n)=  -0.416268012627
n= 66 D(0,1,n)=  -2.67973718242
n= 67 D(0,1,n)=  1.5413088819
n= 68 D(0,1,n)=  -1.49064802297
n= 69 D(0,1,n)=  6.22593797517
n= 70 D(0,1,n)=  3.19608195495
n= 71 D(0,1,n)=  -0.762030457585
n= 72 D(0,1,n)=  0.147013017275
n= 73 D(0,1,n)=  -0.16297702672
n= 74 D(0,1,n)=  -0.0872671637349
n= 75 D(0,1,n)=  -0.393540367175
n= 76 D(0,1,n)=  -0.0267614976875
n= 77 D(0,1,n)=  0.0232284021248
v=  [-0.00083925820821035614, 0.00022560535309869184, -0.00080947153883495233, -0.00014178351058281074, -0.00020801297658707926, -0.00081128431493845054, 0.00047860996302390667, -0.00094194478147932028, 0.00050105227403540449, 0.00097560311779051228, 0.00036896414880810207, 9.6839910637953715e-05, -0.00064268392594309359, -0.00020395573275821548, 0.00080967434285462579, 0.00026586422873535259, 0.00023475392188497321, 0.00040143972693996348, 0.0019745717212925609, 0.00087985150040930228, 0.0019224875249150464, -0.00085767234417749962, 0.00069927824053406143, 0.00222117847008459, -0.0038411419205470212, -0.00096453466217148536, 0.00040374999247808438, -0.00016504816887184996, 0.0014372227101927088, 0.0018220626464059521, -0.0016294462679593634, -0.0011733124303318675, 0.00041466586967613855, -0.00041865025431653047, -0.00056443543077952898, -0.00014643149284486776, 0.0030443295612142206, 0.002647789430086991, 0.00033553464879924216, 0.00045649730306563329, 0.00066765431654288983, -0.00023905535031783649, -0.00030445380783468862, -0.00099771486273122242, 0.001256331347783281, 0.00061994422837193149, 0.0010406317143898489, -0.00044147741748983926, -0.0011481118855305715, -0.00016211112854801091, 0.00024452912371921901, -0.00096236558869717973, -0.00039330898425879912, 0.0007091145493246854, 0.00020262937213905011, 0.00062904142104144585, 0.00012865741826898288, 0.0018659798318454292, -0.0013384177361263625, 0.0023969149377017821, 0.00048880825213691017, -0.00034921698765772629, -0.00069086863122844698, 0.00046372274517046127, -0.0018353702007598528, -0.00054716129578877574, 0.00045545861803041835, -6.7584016125699133e-05, -0.00047760245508906933, 0.00081521586367726588, -0.00029224252833811654, -0.0010443413585201375, 0.00090148737126317599, -0.0016727563671647358, 0.00019213953780997217, 0.00015319303958635197, -0.00088398060091590951, 2.7527212315591848e-05]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999754
Pold_max = 1.9998022
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9998022
den_err = 1.9991192
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999866
Pold_max = 1.9999754
den_err = 1.9999190
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999996
den_err = 1.9999965
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999880
Pold_max = 1.9999866
den_err = 1.9999966
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999953
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999880
Pold_max = 1.9999880
den_err = 1.9999953
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999742
Pold_max = 1.9999997
den_err = 0.39999906
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998885
Pold_max = 1.6006553
den_err = 0.31999168
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9329889
Pold_max = 1.4919883
den_err = 0.25597526
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5700143
Pold_max = 1.4092910
den_err = 0.19067821
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5348782
Pold_max = 1.3628717
den_err = 0.13213578
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5278744
Pold_max = 1.3352113
den_err = 0.10768359
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5233358
Pold_max = 1.3645529
den_err = 0.087214974
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5203717
Pold_max = 1.3972172
den_err = 0.070426845
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5184408
Pold_max = 1.4224410
den_err = 0.056780760
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5171977
Pold_max = 1.4420271
den_err = 0.045740139
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5164160
Pold_max = 1.4573098
den_err = 0.036830595
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5159441
Pold_max = 1.4692874
den_err = 0.029651533
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5156796
Pold_max = 1.4787131
den_err = 0.023871913
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5155525
Pold_max = 1.4861593
den_err = 0.019221271
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5155150
Pold_max = 1.4920634
den_err = 0.015480057
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5155342
Pold_max = 1.4967612
den_err = 0.012470739
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5155878
Pold_max = 1.5005119
den_err = 0.010050100
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5156607
Pold_max = 1.5035164
den_err = 0.0081822827
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5157426
Pold_max = 1.5059307
den_err = 0.0068179047
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5158270
Pold_max = 1.5078767
den_err = 0.0056975626
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5159095
Pold_max = 1.5094499
den_err = 0.0047758879
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5159878
Pold_max = 1.5107253
den_err = 0.0040160754
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5160602
Pold_max = 1.5117621
den_err = 0.0033882757
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5161262
Pold_max = 1.5126073
den_err = 0.0028682783
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5161857
Pold_max = 1.5132979
den_err = 0.0024364403
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5162388
Pold_max = 1.5138635
den_err = 0.0020768154
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5162858
Pold_max = 1.5143280
den_err = 0.0017764488
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5163274
Pold_max = 1.5147101
den_err = 0.0015248062
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5163638
Pold_max = 1.5150253
den_err = 0.0013133122
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5163958
Pold_max = 1.5152857
den_err = 0.0011349774
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5164238
Pold_max = 1.5155013
den_err = 0.00098409723
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5164482
Pold_max = 1.5156802
den_err = 0.00085818026
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5164696
Pold_max = 1.5158289
den_err = 0.00075414785
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5164883
Pold_max = 1.5159528
den_err = 0.00066409328
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5165047
Pold_max = 1.5160561
den_err = 0.00058597756
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5165191
Pold_max = 1.5161426
den_err = 0.00051807324
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5165318
Pold_max = 1.5162150
den_err = 0.00045891683
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5165429
Pold_max = 1.5162758
den_err = 0.00040726807
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5165528
Pold_max = 1.5163270
den_err = 0.00036207505
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5165617
Pold_max = 1.5163702
den_err = 0.00032244470
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5165695
Pold_max = 1.5164067
den_err = 0.00028761783
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5165766
Pold_max = 1.5164377
den_err = 0.00025694807
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5165829
Pold_max = 1.5164641
den_err = 0.00022988412
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5165887
Pold_max = 1.5164866
den_err = 0.00020595496
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5165939
Pold_max = 1.5165058
den_err = 0.00018475729
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5165987
Pold_max = 1.5165224
den_err = 0.00016594507
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5166031
Pold_max = 1.5165367
den_err = 0.00014922077
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5166071
Pold_max = 1.5165491
den_err = 0.00013432795
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5166108
Pold_max = 1.5165599
den_err = 0.00012104512
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5166143
Pold_max = 1.5165693
den_err = 0.00010918049
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5166175
Pold_max = 1.5165776
den_err = 9.8567624e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5166205
Pold_max = 1.5165849
den_err = 8.9061750e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5166233
Pold_max = 1.5165915
den_err = 8.0536648e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5166259
Pold_max = 1.5165973
den_err = 7.2882030e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5166284
Pold_max = 1.5166025
den_err = 6.6001311e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5166307
Pold_max = 1.5166071
den_err = 5.9809727e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5166329
Pold_max = 1.5166114
den_err = 5.4232733e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5166350
Pold_max = 1.5166153
den_err = 4.9204638e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5166369
Pold_max = 1.5166188
den_err = 4.4667443e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5166388
Pold_max = 1.5166220
den_err = 4.0569843e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5166405
Pold_max = 1.5166250
den_err = 3.6866373e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5166422
Pold_max = 1.5166278
den_err = 3.3516679e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5166437
Pold_max = 1.5166303
den_err = 3.0484880e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5166452
Pold_max = 1.5166327
den_err = 2.7739025e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5166466
Pold_max = 1.5166349
den_err = 2.5250624e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5166480
Pold_max = 1.5166370
den_err = 2.2994232e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5166492
Pold_max = 1.5166389
den_err = 2.0947100e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5166504
Pold_max = 1.5166407
den_err = 1.9088859e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5166516
Pold_max = 1.5166424
den_err = 1.7926178e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5166526
Pold_max = 1.5166440
den_err = 1.6865231e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5166536
Pold_max = 1.5166455
den_err = 1.5863959e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5166546
Pold_max = 1.5166469
den_err = 1.4919276e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5166555
Pold_max = 1.5166483
den_err = 1.4028241e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5166564
Pold_max = 1.5166495
den_err = 1.3188047e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5166572
Pold_max = 1.5166507
den_err = 1.2396013e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5166580
Pold_max = 1.5166519
den_err = 1.1649584e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5166587
Pold_max = 1.5166529
den_err = 1.0946322e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5166594
Pold_max = 1.5166539
den_err = 1.0283902e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5166600
Pold_max = 1.5166549
den_err = 9.6601085e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7860000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7900000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.85546
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.14464
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.206
actual force: n=  0 MOL[i].f[n]=  0.102316104418
all forces: n= 

s=  0 force(s,n)=  (0.102316104418-0j)
s=  1 force(s,n)=  (0.0971089714578-0j)
actual force: n=  1 MOL[i].f[n]=  0.0951375912818
all forces: n= 

s=  0 force(s,n)=  (0.0951375912818-0j)
s=  1 force(s,n)=  (0.0925323495187-0j)
actual force: n=  2 MOL[i].f[n]=  0.136531563427
all forces: n= 

s=  0 force(s,n)=  (0.136531563427-0j)
s=  1 force(s,n)=  (0.139739072484-0j)
actual force: n=  3 MOL[i].f[n]=  0.0700668954485
all forces: n= 

s=  0 force(s,n)=  (0.0700668954485-0j)
s=  1 force(s,n)=  (0.0913226637006-0j)
actual force: n=  4 MOL[i].f[n]=  0.0240288957054
all forces: n= 

s=  0 force(s,n)=  (0.0240288957054-0j)
s=  1 force(s,n)=  (0.0443037697786-0j)
actual force: n=  5 MOL[i].f[n]=  0.0918450331518
all forces: n= 

s=  0 force(s,n)=  (0.0918450331518-0j)
s=  1 force(s,n)=  (0.0917204541115-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0816108196336
all forces: n= 

s=  0 force(s,n)=  (-0.0816108196336-0j)
s=  1 force(s,n)=  (-0.122123746417-0j)
actual force: n=  7 MOL[i].f[n]=  0.0374016530449
all forces: n= 

s=  0 force(s,n)=  (0.0374016530449-0j)
s=  1 force(s,n)=  (0.00741356615449-0j)
actual force: n=  8 MOL[i].f[n]=  0.0843577692318
all forces: n= 

s=  0 force(s,n)=  (0.0843577692318-0j)
s=  1 force(s,n)=  (0.0886244797593-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0910406477649
all forces: n= 

s=  0 force(s,n)=  (-0.0910406477649-0j)
s=  1 force(s,n)=  (-0.088937281905-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0914550185309
all forces: n= 

s=  0 force(s,n)=  (-0.0914550185309-0j)
s=  1 force(s,n)=  (-0.0894535110193-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0326026360329
all forces: n= 

s=  0 force(s,n)=  (-0.0326026360329-0j)
s=  1 force(s,n)=  (-0.0362257182505-0j)
actual force: n=  12 MOL[i].f[n]=  0.106963952
all forces: n= 

s=  0 force(s,n)=  (0.106963952-0j)
s=  1 force(s,n)=  (0.0893488957043-0j)
actual force: n=  13 MOL[i].f[n]=  0.0377069261784
all forces: n= 

s=  0 force(s,n)=  (0.0377069261784-0j)
s=  1 force(s,n)=  (0.0269567040036-0j)
actual force: n=  14 MOL[i].f[n]=  -0.100126422162
all forces: n= 

s=  0 force(s,n)=  (-0.100126422162-0j)
s=  1 force(s,n)=  (-0.0994334499195-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0764791442371
all forces: n= 

s=  0 force(s,n)=  (-0.0764791442371-0j)
s=  1 force(s,n)=  (-0.0583643196472-0j)
actual force: n=  16 MOL[i].f[n]=  -0.106572931064
all forces: n= 

s=  0 force(s,n)=  (-0.106572931064-0j)
s=  1 force(s,n)=  (-0.09601712752-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0907734046461
all forces: n= 

s=  0 force(s,n)=  (-0.0907734046461-0j)
s=  1 force(s,n)=  (-0.0961716704835-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0712373749619
all forces: n= 

s=  0 force(s,n)=  (-0.0712373749619-0j)
s=  1 force(s,n)=  (-0.0713568019909-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0103838321474
all forces: n= 

s=  0 force(s,n)=  (-0.0103838321474-0j)
s=  1 force(s,n)=  (-0.0106064131754-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0290025209139
all forces: n= 

s=  0 force(s,n)=  (-0.0290025209139-0j)
s=  1 force(s,n)=  (-0.0277430974007-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0148955402926
all forces: n= 

s=  0 force(s,n)=  (-0.0148955402926-0j)
s=  1 force(s,n)=  (-0.0155299620001-0j)
actual force: n=  22 MOL[i].f[n]=  -0.032157691193
all forces: n= 

s=  0 force(s,n)=  (-0.032157691193-0j)
s=  1 force(s,n)=  (-0.033844152264-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0792601512169
all forces: n= 

s=  0 force(s,n)=  (-0.0792601512169-0j)
s=  1 force(s,n)=  (-0.0772860495912-0j)
actual force: n=  24 MOL[i].f[n]=  0.0275041930304
all forces: n= 

s=  0 force(s,n)=  (0.0275041930304-0j)
s=  1 force(s,n)=  (0.0278173029144-0j)
actual force: n=  25 MOL[i].f[n]=  0.0245037212293
all forces: n= 

s=  0 force(s,n)=  (0.0245037212293-0j)
s=  1 force(s,n)=  (0.0248623975458-0j)
actual force: n=  26 MOL[i].f[n]=  0.00378194551994
all forces: n= 

s=  0 force(s,n)=  (0.00378194551994-0j)
s=  1 force(s,n)=  (0.00394110744707-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00121180186756
all forces: n= 

s=  0 force(s,n)=  (-0.00121180186756-0j)
s=  1 force(s,n)=  (-0.00110731662467-0j)
actual force: n=  28 MOL[i].f[n]=  0.00778531165974
all forces: n= 

s=  0 force(s,n)=  (0.00778531165974-0j)
s=  1 force(s,n)=  (0.0074111189279-0j)
actual force: n=  29 MOL[i].f[n]=  0.0227841192235
all forces: n= 

s=  0 force(s,n)=  (0.0227841192235-0j)
s=  1 force(s,n)=  (0.0227124028744-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0158087183032
all forces: n= 

s=  0 force(s,n)=  (-0.0158087183032-0j)
s=  1 force(s,n)=  (-0.0156132429578-0j)
actual force: n=  31 MOL[i].f[n]=  0.00136292343695
all forces: n= 

s=  0 force(s,n)=  (0.00136292343695-0j)
s=  1 force(s,n)=  (0.000914854226195-0j)
actual force: n=  32 MOL[i].f[n]=  0.0119590939722
all forces: n= 

s=  0 force(s,n)=  (0.0119590939722-0j)
s=  1 force(s,n)=  (0.011961068271-0j)
actual force: n=  33 MOL[i].f[n]=  0.0630324654875
all forces: n= 

s=  0 force(s,n)=  (0.0630324654875-0j)
s=  1 force(s,n)=  (0.151220346265-0j)
actual force: n=  34 MOL[i].f[n]=  0.0110220844358
all forces: n= 

s=  0 force(s,n)=  (0.0110220844358-0j)
s=  1 force(s,n)=  (-7.69828780014e-05-0j)
actual force: n=  35 MOL[i].f[n]=  0.014833860033
all forces: n= 

s=  0 force(s,n)=  (0.014833860033-0j)
s=  1 force(s,n)=  (0.0955914029991-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0200463552556
all forces: n= 

s=  0 force(s,n)=  (-0.0200463552556-0j)
s=  1 force(s,n)=  (-0.0306545248169-0j)
actual force: n=  37 MOL[i].f[n]=  0.0177366383511
all forces: n= 

s=  0 force(s,n)=  (0.0177366383511-0j)
s=  1 force(s,n)=  (0.0174400653529-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0126261399603
all forces: n= 

s=  0 force(s,n)=  (-0.0126261399603-0j)
s=  1 force(s,n)=  (-0.00662808913237-0j)
actual force: n=  39 MOL[i].f[n]=  0.0356134465863
all forces: n= 

s=  0 force(s,n)=  (0.0356134465863-0j)
s=  1 force(s,n)=  (-0.101564149272-0j)
actual force: n=  40 MOL[i].f[n]=  -0.101420537843
all forces: n= 

s=  0 force(s,n)=  (-0.101420537843-0j)
s=  1 force(s,n)=  (-0.0896121952949-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0106032271527
all forces: n= 

s=  0 force(s,n)=  (-0.0106032271527-0j)
s=  1 force(s,n)=  (-0.0624850504698-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0695650513632
all forces: n= 

s=  0 force(s,n)=  (-0.0695650513632-0j)
s=  1 force(s,n)=  (-0.0355980400943-0j)
actual force: n=  43 MOL[i].f[n]=  0.0982317865644
all forces: n= 

s=  0 force(s,n)=  (0.0982317865644-0j)
s=  1 force(s,n)=  (0.0809959114907-0j)
actual force: n=  44 MOL[i].f[n]=  0.0438756398303
all forces: n= 

s=  0 force(s,n)=  (0.0438756398303-0j)
s=  1 force(s,n)=  (0.0314028118872-0j)
actual force: n=  45 MOL[i].f[n]=  0.0222670662389
all forces: n= 

s=  0 force(s,n)=  (0.0222670662389-0j)
s=  1 force(s,n)=  (0.123151883896-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0587279077139
all forces: n= 

s=  0 force(s,n)=  (-0.0587279077139-0j)
s=  1 force(s,n)=  (-0.00820730333501-0j)
actual force: n=  47 MOL[i].f[n]=  -0.208153952461
all forces: n= 

s=  0 force(s,n)=  (-0.208153952461-0j)
s=  1 force(s,n)=  (-0.219967120867-0j)
actual force: n=  48 MOL[i].f[n]=  -0.120096269172
all forces: n= 

s=  0 force(s,n)=  (-0.120096269172-0j)
s=  1 force(s,n)=  (-0.169180571035-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0538288041978
all forces: n= 

s=  0 force(s,n)=  (-0.0538288041978-0j)
s=  1 force(s,n)=  (-0.0537475039433-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0686425223732
all forces: n= 

s=  0 force(s,n)=  (-0.0686425223732-0j)
s=  1 force(s,n)=  (-0.0921163596278-0j)
actual force: n=  51 MOL[i].f[n]=  0.220532847449
all forces: n= 

s=  0 force(s,n)=  (0.220532847449-0j)
s=  1 force(s,n)=  (0.21238997777-0j)
actual force: n=  52 MOL[i].f[n]=  0.0549186801774
all forces: n= 

s=  0 force(s,n)=  (0.0549186801774-0j)
s=  1 force(s,n)=  (0.0390451851818-0j)
actual force: n=  53 MOL[i].f[n]=  0.0925942200794
all forces: n= 

s=  0 force(s,n)=  (0.0925942200794-0j)
s=  1 force(s,n)=  (0.0961226115623-0j)
actual force: n=  54 MOL[i].f[n]=  -0.121146076386
all forces: n= 

s=  0 force(s,n)=  (-0.121146076386-0j)
s=  1 force(s,n)=  (-0.118361210244-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0755073969997
all forces: n= 

s=  0 force(s,n)=  (-0.0755073969997-0j)
s=  1 force(s,n)=  (-0.0740554315544-0j)
actual force: n=  56 MOL[i].f[n]=  -0.143201567574
all forces: n= 

s=  0 force(s,n)=  (-0.143201567574-0j)
s=  1 force(s,n)=  (-0.131882455271-0j)
actual force: n=  57 MOL[i].f[n]=  0.0371911571782
all forces: n= 

s=  0 force(s,n)=  (0.0371911571782-0j)
s=  1 force(s,n)=  (0.0402276138894-0j)
actual force: n=  58 MOL[i].f[n]=  0.0462772094336
all forces: n= 

s=  0 force(s,n)=  (0.0462772094336-0j)
s=  1 force(s,n)=  (0.0429201556241-0j)
actual force: n=  59 MOL[i].f[n]=  0.0742078713332
all forces: n= 

s=  0 force(s,n)=  (0.0742078713332-0j)
s=  1 force(s,n)=  (0.0733285717622-0j)
actual force: n=  60 MOL[i].f[n]=  -0.102457796854
all forces: n= 

s=  0 force(s,n)=  (-0.102457796854-0j)
s=  1 force(s,n)=  (-0.0593857425813-0j)
actual force: n=  61 MOL[i].f[n]=  -0.00782003832116
all forces: n= 

s=  0 force(s,n)=  (-0.00782003832116-0j)
s=  1 force(s,n)=  (0.00251238873655-0j)
actual force: n=  62 MOL[i].f[n]=  0.0923080442483
all forces: n= 

s=  0 force(s,n)=  (0.0923080442483-0j)
s=  1 force(s,n)=  (0.100566077323-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0799781204486
all forces: n= 

s=  0 force(s,n)=  (-0.0799781204486-0j)
s=  1 force(s,n)=  (-0.0786565593623-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00652864393659
all forces: n= 

s=  0 force(s,n)=  (-0.00652864393659-0j)
s=  1 force(s,n)=  (-0.00590581849559-0j)
actual force: n=  65 MOL[i].f[n]=  -0.021480778472
all forces: n= 

s=  0 force(s,n)=  (-0.021480778472-0j)
s=  1 force(s,n)=  (-0.0236831651499-0j)
actual force: n=  66 MOL[i].f[n]=  0.0633216169092
all forces: n= 

s=  0 force(s,n)=  (0.0633216169092-0j)
s=  1 force(s,n)=  (0.0195270403921-0j)
actual force: n=  67 MOL[i].f[n]=  0.0556804294185
all forces: n= 

s=  0 force(s,n)=  (0.0556804294185-0j)
s=  1 force(s,n)=  (0.0387851020127-0j)
actual force: n=  68 MOL[i].f[n]=  0.0831396024971
all forces: n= 

s=  0 force(s,n)=  (0.0831396024971-0j)
s=  1 force(s,n)=  (0.0739578890049-0j)
actual force: n=  69 MOL[i].f[n]=  0.127410769661
all forces: n= 

s=  0 force(s,n)=  (0.127410769661-0j)
s=  1 force(s,n)=  (0.126122724244-0j)
actual force: n=  70 MOL[i].f[n]=  0.0340965820528
all forces: n= 

s=  0 force(s,n)=  (0.0340965820528-0j)
s=  1 force(s,n)=  (0.0325443547202-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00337043127923
all forces: n= 

s=  0 force(s,n)=  (-0.00337043127923-0j)
s=  1 force(s,n)=  (-0.00324286556373-0j)
actual force: n=  72 MOL[i].f[n]=  0.0126807832545
all forces: n= 

s=  0 force(s,n)=  (0.0126807832545-0j)
s=  1 force(s,n)=  (0.0117615082442-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00776320864215
all forces: n= 

s=  0 force(s,n)=  (-0.00776320864215-0j)
s=  1 force(s,n)=  (-0.00119654801507-0j)
actual force: n=  74 MOL[i].f[n]=  0.0103590965233
all forces: n= 

s=  0 force(s,n)=  (0.0103590965233-0j)
s=  1 force(s,n)=  (0.00928904640088-0j)
actual force: n=  75 MOL[i].f[n]=  -0.023327581121
all forces: n= 

s=  0 force(s,n)=  (-0.023327581121-0j)
s=  1 force(s,n)=  (-0.0235654595307-0j)
actual force: n=  76 MOL[i].f[n]=  0.00627557762003
all forces: n= 

s=  0 force(s,n)=  (0.00627557762003-0j)
s=  1 force(s,n)=  (0.00408506422067-0j)
actual force: n=  77 MOL[i].f[n]=  0.0372658951735
all forces: n= 

s=  0 force(s,n)=  (0.0372658951735-0j)
s=  1 force(s,n)=  (0.03790809584-0j)
half  4.96786731522 -3.10425715285 0.0700668954485 -113.564913085
end  4.96786731522 -2.40358819836 0.0700668954485 0.216086057316
Hopping probability matrix = 

     0.14917368     0.85082632
     0.10530191     0.89469809
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.96786731522 -1.38249736438 0.0700668954485
n= 0 D(0,1,n)=  6.2694916194
n= 1 D(0,1,n)=  0.174255946919
n= 2 D(0,1,n)=  -3.46572562813
n= 3 D(0,1,n)=  -2.285613884
n= 4 D(0,1,n)=  2.51623013869
n= 5 D(0,1,n)=  5.29261398719
n= 6 D(0,1,n)=  0.981732759692
n= 7 D(0,1,n)=  -3.8592189518
n= 8 D(0,1,n)=  -1.47569577761
n= 9 D(0,1,n)=  -3.14992077119
n= 10 D(0,1,n)=  1.8941500965
n= 11 D(0,1,n)=  -7.56717781172
n= 12 D(0,1,n)=  5.73318000149
n= 13 D(0,1,n)=  -3.07226566401
n= 14 D(0,1,n)=  6.14660307295
n= 15 D(0,1,n)=  -3.32319868822
n= 16 D(0,1,n)=  2.73839925575
n= 17 D(0,1,n)=  -2.18276312687
n= 18 D(0,1,n)=  -3.58773509856
n= 19 D(0,1,n)=  -1.25850220586
n= 20 D(0,1,n)=  -0.491843679849
n= 21 D(0,1,n)=  0.0474344258019
n= 22 D(0,1,n)=  0.108644182723
n= 23 D(0,1,n)=  -0.0169855324636
n= 24 D(0,1,n)=  -0.927233391862
n= 25 D(0,1,n)=  -1.64734195051
n= 26 D(0,1,n)=  0.213218798666
n= 27 D(0,1,n)=  1.48024342794
n= 28 D(0,1,n)=  0.77196056755
n= 29 D(0,1,n)=  1.19024259571
n= 30 D(0,1,n)=  0.403301904401
n= 31 D(0,1,n)=  0.820411600773
n= 32 D(0,1,n)=  -0.0491743794856
n= 33 D(0,1,n)=  -6.68695628967
n= 34 D(0,1,n)=  -0.905483467519
n= 35 D(0,1,n)=  0.101815936518
n= 36 D(0,1,n)=  0.40268958917
n= 37 D(0,1,n)=  -0.6518538249
n= 38 D(0,1,n)=  -0.204805055998
n= 39 D(0,1,n)=  8.23228425875
n= 40 D(0,1,n)=  0.304707047956
n= 41 D(0,1,n)=  -2.96467393344
n= 42 D(0,1,n)=  -0.0374982723629
n= 43 D(0,1,n)=  -0.0635989517722
n= 44 D(0,1,n)=  -0.114440245806
n= 45 D(0,1,n)=  -5.56114920407
n= 46 D(0,1,n)=  0.222905989398
n= 47 D(0,1,n)=  5.78650161394
n= 48 D(0,1,n)=  -1.80763813834
n= 49 D(0,1,n)=  2.32682379484
n= 50 D(0,1,n)=  -3.20416108884
n= 51 D(0,1,n)=  -1.20281473257
n= 52 D(0,1,n)=  0.869190914616
n= 53 D(0,1,n)=  -0.820755462064
n= 54 D(0,1,n)=  -3.00656340104
n= 55 D(0,1,n)=  -3.59923770386
n= 56 D(0,1,n)=  -0.721299350096
n= 57 D(0,1,n)=  -0.90777636332
n= 58 D(0,1,n)=  2.47259002114
n= 59 D(0,1,n)=  7.27317485326
n= 60 D(0,1,n)=  0.733783515902
n= 61 D(0,1,n)=  0.144984234417
n= 62 D(0,1,n)=  -1.68300608241
n= 63 D(0,1,n)=  -0.320379058699
n= 64 D(0,1,n)=  -0.106036604033
n= 65 D(0,1,n)=  0.0684169729462
n= 66 D(0,1,n)=  0.528006140565
n= 67 D(0,1,n)=  -0.871559016493
n= 68 D(0,1,n)=  -0.455406274214
n= 69 D(0,1,n)=  8.2218654928
n= 70 D(0,1,n)=  0.882576940308
n= 71 D(0,1,n)=  -0.689546287808
n= 72 D(0,1,n)=  0.0204359555176
n= 73 D(0,1,n)=  -0.162030127772
n= 74 D(0,1,n)=  -0.0619547260194
n= 75 D(0,1,n)=  -0.249971797525
n= 76 D(0,1,n)=  -0.0507022630467
n= 77 D(0,1,n)=  0.0968266116241
v=  [-0.00087372161028555803, 0.00030895580247185483, -0.00061403599397093841, -3.1141758175771804e-05, -0.00023740595438853388, -0.00083537994447718182, 0.00038402835366291868, -0.00082903311510422982, 0.00060822231277788492, 0.00095671259045414616, 0.00024677250816494879, 0.00022146388010419889, -0.0006619583612442469, -0.00010682272722420937, 0.00059279167289224448, 0.00026381099110839025, 8.1525778337375701e-05, 0.00036305878899841725, 0.0020714824796898307, 0.001072819336296286, 0.0017263817827777961, -0.0010313446175247648, 0.00032282360561336449, 0.001362556591977642, -0.003316306342683355, -0.00029726976467368561, 0.00039307396595774448, -0.00053815013577553528, 0.0013342692034544591, 0.0017806695997680205, -0.0018995853724045855, -0.001357954591421131, 0.00055679779590938868, -0.00025227401041897279, -0.00053995839300371193, -0.00013659345132737547, 0.0027282123888321651, 0.0029993478272525766, 0.00024789530904358769, 0.00034035273986818157, 0.00058287902488472862, -0.00019548782683371469, -0.0010525563686252075, 8.7008061281978818e-05, 0.0017617458750711977, 0.00075375810751935062, 0.00098243674748938891, -0.00074969309476589138, -0.0012209329123981229, -0.0002587606185241565, 0.00024720554396561085, -0.00073637067687806138, -0.000360877537891749, 0.0008104445635085507, 0.00015331304235431304, 0.00063350833766403049, 1.2563829600389534e-05, 0.0024915277837783507, -0.0014358813168763463, 0.0014362478531828845, 0.00038024271259550315, -0.00035931877487105823, -0.00057220609411819231, -0.00032894613896424353, -0.0018806528052767598, -0.00079761607442802539, 0.00050252772341262658, 1.0626968897993239e-06, -0.00039236385396056395, 0.00020299784701044776, -0.00013569182113109651, -0.00091337008596449685, 0.00103454963750722, -0.0017178628312134532, 0.00031996284678836401, -3.9950174050701764e-05, -0.00080334261765097948, 0.00040962610474596089]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999741
Pold_max = 1.9998012
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9998012
den_err = 1.9991000
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999861
Pold_max = 1.9999741
den_err = 1.9999102
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999996
den_err = 1.9999965
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999878
Pold_max = 1.9999861
den_err = 1.9999966
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999951
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999878
Pold_max = 1.9999878
den_err = 1.9999951
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999735
Pold_max = 1.9999997
den_err = 0.39999902
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998844
Pold_max = 1.6006806
den_err = 0.31999161
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9289446
Pold_max = 1.4936461
den_err = 0.25597429
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5688412
Pold_max = 1.4058418
den_err = 0.18987551
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5476431
Pold_max = 1.3591159
den_err = 0.13331667
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5409106
Pold_max = 1.3325119
den_err = 0.10881431
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5366677
Pold_max = 1.3703836
den_err = 0.088177020
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5339844
Pold_max = 1.4044890
den_err = 0.071212829
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5323067
Pold_max = 1.4309247
den_err = 0.057412350
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5312867
Pold_max = 1.4515367
den_err = 0.046244254
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5306994
Pold_max = 1.4676907
den_err = 0.037232136
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5303960
Pold_max = 1.4804099
den_err = 0.029971517
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5302774
Pold_max = 1.4904678
den_err = 0.024127403
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5302766
Pold_max = 1.4984534
den_err = 0.019425872
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5303487
Pold_max = 1.5048182
den_err = 0.015644517
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5304633
Pold_max = 1.5099099
den_err = 0.012603509
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5306002
Pold_max = 1.5139977
den_err = 0.010157816
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5307459
Pold_max = 1.5172908
den_err = 0.0081906518
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5308919
Pold_max = 1.5199527
den_err = 0.0067491308
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5310327
Pold_max = 1.5221113
den_err = 0.0056388817
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5311653
Pold_max = 1.5238674
den_err = 0.0047257406
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5312879
Pold_max = 1.5253005
den_err = 0.0039731531
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5313999
Pold_max = 1.5264735
den_err = 0.0033514789
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5315012
Pold_max = 1.5274363
den_err = 0.0028366826
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5315923
Pold_max = 1.5282290
den_err = 0.0024092674
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5316738
Pold_max = 1.5288835
den_err = 0.0020534093
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5317465
Pold_max = 1.5294252
den_err = 0.0017562557
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5318111
Pold_max = 1.5298750
den_err = 0.0015073580
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5318684
Pold_max = 1.5302493
den_err = 0.0012982128
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5319193
Pold_max = 1.5305616
den_err = 0.0011218910
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5319644
Pold_max = 1.5308230
den_err = 0.00097273888
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5320044
Pold_max = 1.5310422
den_err = 0.00084613578
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5320399
Pold_max = 1.5312267
den_err = 0.00073829928
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5320715
Pold_max = 1.5313822
den_err = 0.00064612722
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5320996
Pold_max = 1.5315137
den_err = 0.00056707027
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5321246
Pold_max = 1.5316253
den_err = 0.00049902885
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5321470
Pold_max = 1.5317201
den_err = 0.00044026976
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5321671
Pold_max = 1.5318010
den_err = 0.00038935874
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5321851
Pold_max = 1.5318702
den_err = 0.00034510571
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5322013
Pold_max = 1.5319296
den_err = 0.00030652052
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5322159
Pold_max = 1.5319807
den_err = 0.00027277697
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5322292
Pold_max = 1.5320248
den_err = 0.00024318353
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5322412
Pold_max = 1.5320630
den_err = 0.00021727391
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5322521
Pold_max = 1.5320963
den_err = 0.00019464419
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5322620
Pold_max = 1.5321252
den_err = 0.00017460595
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5322711
Pold_max = 1.5321506
den_err = 0.00015682908
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5322795
Pold_max = 1.5321729
den_err = 0.00014103001
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5322871
Pold_max = 1.5321925
den_err = 0.00012696466
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5322942
Pold_max = 1.5322099
den_err = 0.00011442238
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5323006
Pold_max = 1.5322254
den_err = 0.00010322098
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5323066
Pold_max = 1.5322391
den_err = 9.3202500e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5323122
Pold_max = 1.5322514
den_err = 8.4229649e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5323173
Pold_max = 1.5322625
den_err = 7.6182841e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5323221
Pold_max = 1.5322724
den_err = 6.8957659e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5323265
Pold_max = 1.5322814
den_err = 6.2462728e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5323306
Pold_max = 1.5322895
den_err = 5.6617905e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5323344
Pold_max = 1.5322969
den_err = 5.1352754e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5323380
Pold_max = 1.5323036
den_err = 4.6605237e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5323413
Pold_max = 1.5323098
den_err = 4.2320607e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5323444
Pold_max = 1.5323154
den_err = 3.8479987e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5323473
Pold_max = 1.5323206
den_err = 3.5026902e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5323500
Pold_max = 1.5323254
den_err = 3.1880316e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5323526
Pold_max = 1.5323298
den_err = 2.9013710e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5323549
Pold_max = 1.5323338
den_err = 2.6402716e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5323572
Pold_max = 1.5323376
den_err = 2.4024973e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5323592
Pold_max = 1.5323410
den_err = 2.1859984e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5323612
Pold_max = 1.5323443
den_err = 2.0300490e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5323630
Pold_max = 1.5323473
den_err = 1.9093150e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5323647
Pold_max = 1.5323500
den_err = 1.7954027e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5323663
Pold_max = 1.5323526
den_err = 1.6879547e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5323678
Pold_max = 1.5323551
den_err = 1.5866316e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5323692
Pold_max = 1.5323573
den_err = 1.4911103e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5323705
Pold_max = 1.5323594
den_err = 1.4010831e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5323717
Pold_max = 1.5323614
den_err = 1.3162571e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5323729
Pold_max = 1.5323632
den_err = 1.2363531e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5323740
Pold_max = 1.5323649
den_err = 1.1611054e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5323750
Pold_max = 1.5323665
den_err = 1.0902611e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5323759
Pold_max = 1.5323680
den_err = 1.0235790e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5323768
Pold_max = 1.5323694
den_err = 9.6083020e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.1630000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1040000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.09369
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7770000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.38045
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7920000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.836
actual force: n=  0 MOL[i].f[n]=  0.151021833706
all forces: n= 

s=  0 force(s,n)=  (0.151021833706-0j)
s=  1 force(s,n)=  (0.145442782511-0j)
actual force: n=  1 MOL[i].f[n]=  0.110226755234
all forces: n= 

s=  0 force(s,n)=  (0.110226755234-0j)
s=  1 force(s,n)=  (0.107904415852-0j)
actual force: n=  2 MOL[i].f[n]=  0.155683695387
all forces: n= 

s=  0 force(s,n)=  (0.155683695387-0j)
s=  1 force(s,n)=  (0.15980927421-0j)
actual force: n=  3 MOL[i].f[n]=  0.0594923404863
all forces: n= 

s=  0 force(s,n)=  (0.0594923404863-0j)
s=  1 force(s,n)=  (0.0827116195743-0j)
actual force: n=  4 MOL[i].f[n]=  0.0354975440249
all forces: n= 

s=  0 force(s,n)=  (0.0354975440249-0j)
s=  1 force(s,n)=  (0.0573465571149-0j)
actual force: n=  5 MOL[i].f[n]=  0.124771919804
all forces: n= 

s=  0 force(s,n)=  (0.124771919804-0j)
s=  1 force(s,n)=  (0.123246291329-0j)
actual force: n=  6 MOL[i].f[n]=  -0.083730024406
all forces: n= 

s=  0 force(s,n)=  (-0.083730024406-0j)
s=  1 force(s,n)=  (-0.12429732449-0j)
actual force: n=  7 MOL[i].f[n]=  0.0429917440912
all forces: n= 

s=  0 force(s,n)=  (0.0429917440912-0j)
s=  1 force(s,n)=  (0.0110267965734-0j)
actual force: n=  8 MOL[i].f[n]=  0.0906749555603
all forces: n= 

s=  0 force(s,n)=  (0.0906749555603-0j)
s=  1 force(s,n)=  (0.0963787930241-0j)
actual force: n=  9 MOL[i].f[n]=  -0.152545138263
all forces: n= 

s=  0 force(s,n)=  (-0.152545138263-0j)
s=  1 force(s,n)=  (-0.150499754947-0j)
actual force: n=  10 MOL[i].f[n]=  -0.111307678894
all forces: n= 

s=  0 force(s,n)=  (-0.111307678894-0j)
s=  1 force(s,n)=  (-0.108776284251-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0203517473646
all forces: n= 

s=  0 force(s,n)=  (-0.0203517473646-0j)
s=  1 force(s,n)=  (-0.0240305873598-0j)
actual force: n=  12 MOL[i].f[n]=  0.139296767788
all forces: n= 

s=  0 force(s,n)=  (0.139296767788-0j)
s=  1 force(s,n)=  (0.121118800423-0j)
actual force: n=  13 MOL[i].f[n]=  0.0487978470149
all forces: n= 

s=  0 force(s,n)=  (0.0487978470149-0j)
s=  1 force(s,n)=  (0.0377934967375-0j)
actual force: n=  14 MOL[i].f[n]=  -0.103801258041
all forces: n= 

s=  0 force(s,n)=  (-0.103801258041-0j)
s=  1 force(s,n)=  (-0.103230788195-0j)
actual force: n=  15 MOL[i].f[n]=  -0.103386618635
all forces: n= 

s=  0 force(s,n)=  (-0.103386618635-0j)
s=  1 force(s,n)=  (-0.0846176048105-0j)
actual force: n=  16 MOL[i].f[n]=  -0.12022578347
all forces: n= 

s=  0 force(s,n)=  (-0.12022578347-0j)
s=  1 force(s,n)=  (-0.109651153686-0j)
actual force: n=  17 MOL[i].f[n]=  -0.100447469401
all forces: n= 

s=  0 force(s,n)=  (-0.100447469401-0j)
s=  1 force(s,n)=  (-0.106663845983-0j)
actual force: n=  18 MOL[i].f[n]=  -0.101251933345
all forces: n= 

s=  0 force(s,n)=  (-0.101251933345-0j)
s=  1 force(s,n)=  (-0.101231487779-0j)
actual force: n=  19 MOL[i].f[n]=  -0.018581458885
all forces: n= 

s=  0 force(s,n)=  (-0.018581458885-0j)
s=  1 force(s,n)=  (-0.0188055970896-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0394313263009
all forces: n= 

s=  0 force(s,n)=  (-0.0394313263009-0j)
s=  1 force(s,n)=  (-0.0381033237603-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0163500021821
all forces: n= 

s=  0 force(s,n)=  (-0.0163500021821-0j)
s=  1 force(s,n)=  (-0.0168409855426-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0390486143036
all forces: n= 

s=  0 force(s,n)=  (-0.0390486143036-0j)
s=  1 force(s,n)=  (-0.0409465822074-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0957651724682
all forces: n= 

s=  0 force(s,n)=  (-0.0957651724682-0j)
s=  1 force(s,n)=  (-0.0934058411357-0j)
actual force: n=  24 MOL[i].f[n]=  0.0671288602792
all forces: n= 

s=  0 force(s,n)=  (0.0671288602792-0j)
s=  1 force(s,n)=  (0.0673683323336-0j)
actual force: n=  25 MOL[i].f[n]=  0.0442512436086
all forces: n= 

s=  0 force(s,n)=  (0.0442512436086-0j)
s=  1 force(s,n)=  (0.0445784728708-0j)
actual force: n=  26 MOL[i].f[n]=  0.00612110772108
all forces: n= 

s=  0 force(s,n)=  (0.00612110772108-0j)
s=  1 force(s,n)=  (0.00630065169778-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0061078878468
all forces: n= 

s=  0 force(s,n)=  (-0.0061078878468-0j)
s=  1 force(s,n)=  (-0.00593710429963-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00476803271071
all forces: n= 

s=  0 force(s,n)=  (-0.00476803271071-0j)
s=  1 force(s,n)=  (-0.00523918916003-0j)
actual force: n=  29 MOL[i].f[n]=  0.00207242615739
all forces: n= 

s=  0 force(s,n)=  (0.00207242615739-0j)
s=  1 force(s,n)=  (0.00204265246011-0j)
actual force: n=  30 MOL[i].f[n]=  -0.00138228768186
all forces: n= 

s=  0 force(s,n)=  (-0.00138228768186-0j)
s=  1 force(s,n)=  (-0.00122119624819-0j)
actual force: n=  31 MOL[i].f[n]=  -6.44976792749e-05
all forces: n= 

s=  0 force(s,n)=  (-6.44976792749e-05-0j)
s=  1 force(s,n)=  (-0.000494936139082-0j)
actual force: n=  32 MOL[i].f[n]=  -0.00177464331268
all forces: n= 

s=  0 force(s,n)=  (-0.00177464331268-0j)
s=  1 force(s,n)=  (-0.00177580327879-0j)
actual force: n=  33 MOL[i].f[n]=  0.0684915269808
all forces: n= 

s=  0 force(s,n)=  (0.0684915269808-0j)
s=  1 force(s,n)=  (0.149134870611-0j)
actual force: n=  34 MOL[i].f[n]=  0.0637948119725
all forces: n= 

s=  0 force(s,n)=  (0.0637948119725-0j)
s=  1 force(s,n)=  (0.0525079983057-0j)
actual force: n=  35 MOL[i].f[n]=  0.0264468109871
all forces: n= 

s=  0 force(s,n)=  (0.0264468109871-0j)
s=  1 force(s,n)=  (0.0992688095063-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0220670518532
all forces: n= 

s=  0 force(s,n)=  (-0.0220670518532-0j)
s=  1 force(s,n)=  (-0.0303769365329-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0339790425354
all forces: n= 

s=  0 force(s,n)=  (-0.0339790425354-0j)
s=  1 force(s,n)=  (-0.0337603919021-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0265649032565
all forces: n= 

s=  0 force(s,n)=  (-0.0265649032565-0j)
s=  1 force(s,n)=  (-0.0192799253104-0j)
actual force: n=  39 MOL[i].f[n]=  0.0350028437838
all forces: n= 

s=  0 force(s,n)=  (0.0350028437838-0j)
s=  1 force(s,n)=  (-0.101349408709-0j)
actual force: n=  40 MOL[i].f[n]=  -0.099022003092
all forces: n= 

s=  0 force(s,n)=  (-0.099022003092-0j)
s=  1 force(s,n)=  (-0.0860310949924-0j)
actual force: n=  41 MOL[i].f[n]=  -0.00937910598728
all forces: n= 

s=  0 force(s,n)=  (-0.00937910598728-0j)
s=  1 force(s,n)=  (-0.0505946673797-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0639063733533
all forces: n= 

s=  0 force(s,n)=  (-0.0639063733533-0j)
s=  1 force(s,n)=  (-0.0299423426793-0j)
actual force: n=  43 MOL[i].f[n]=  0.0937826175618
all forces: n= 

s=  0 force(s,n)=  (0.0937826175618-0j)
s=  1 force(s,n)=  (0.0765327177423-0j)
actual force: n=  44 MOL[i].f[n]=  0.0390028724576
all forces: n= 

s=  0 force(s,n)=  (0.0390028724576-0j)
s=  1 force(s,n)=  (0.0268832499273-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0229613845151
all forces: n= 

s=  0 force(s,n)=  (-0.0229613845151-0j)
s=  1 force(s,n)=  (0.0830796429478-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0628817605992
all forces: n= 

s=  0 force(s,n)=  (-0.0628817605992-0j)
s=  1 force(s,n)=  (-0.0117445763601-0j)
actual force: n=  47 MOL[i].f[n]=  -0.177349180338
all forces: n= 

s=  0 force(s,n)=  (-0.177349180338-0j)
s=  1 force(s,n)=  (-0.203861611818-0j)
actual force: n=  48 MOL[i].f[n]=  -0.047891568507
all forces: n= 

s=  0 force(s,n)=  (-0.047891568507-0j)
s=  1 force(s,n)=  (-0.105406634263-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0403345241019
all forces: n= 

s=  0 force(s,n)=  (-0.0403345241019-0j)
s=  1 force(s,n)=  (-0.0405327504172-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0652257662543
all forces: n= 

s=  0 force(s,n)=  (-0.0652257662543-0j)
s=  1 force(s,n)=  (-0.0806429057835-0j)
actual force: n=  51 MOL[i].f[n]=  0.248227477587
all forces: n= 

s=  0 force(s,n)=  (0.248227477587-0j)
s=  1 force(s,n)=  (0.235431697668-0j)
actual force: n=  52 MOL[i].f[n]=  0.0392565783055
all forces: n= 

s=  0 force(s,n)=  (0.0392565783055-0j)
s=  1 force(s,n)=  (0.0235991935619-0j)
actual force: n=  53 MOL[i].f[n]=  0.0246066177314
all forces: n= 

s=  0 force(s,n)=  (0.0246066177314-0j)
s=  1 force(s,n)=  (0.0425192089844-0j)
actual force: n=  54 MOL[i].f[n]=  -0.141774886659
all forces: n= 

s=  0 force(s,n)=  (-0.141774886659-0j)
s=  1 force(s,n)=  (-0.13579362208-0j)
actual force: n=  55 MOL[i].f[n]=  -0.080977654283
all forces: n= 

s=  0 force(s,n)=  (-0.080977654283-0j)
s=  1 force(s,n)=  (-0.080059856943-0j)
actual force: n=  56 MOL[i].f[n]=  -0.143316484011
all forces: n= 

s=  0 force(s,n)=  (-0.143316484011-0j)
s=  1 force(s,n)=  (-0.142155046903-0j)
actual force: n=  57 MOL[i].f[n]=  0.0254100520391
all forces: n= 

s=  0 force(s,n)=  (0.0254100520391-0j)
s=  1 force(s,n)=  (0.0291413092647-0j)
actual force: n=  58 MOL[i].f[n]=  0.0418941904939
all forces: n= 

s=  0 force(s,n)=  (0.0418941904939-0j)
s=  1 force(s,n)=  (0.0371566943535-0j)
actual force: n=  59 MOL[i].f[n]=  0.058721349053
all forces: n= 

s=  0 force(s,n)=  (0.058721349053-0j)
s=  1 force(s,n)=  (0.0584216644781-0j)
actual force: n=  60 MOL[i].f[n]=  -0.12750388693
all forces: n= 

s=  0 force(s,n)=  (-0.12750388693-0j)
s=  1 force(s,n)=  (-0.0785281559362-0j)
actual force: n=  61 MOL[i].f[n]=  0.00499902111952
all forces: n= 

s=  0 force(s,n)=  (0.00499902111952-0j)
s=  1 force(s,n)=  (0.0140847372638-0j)
actual force: n=  62 MOL[i].f[n]=  0.135490021375
all forces: n= 

s=  0 force(s,n)=  (0.135490021375-0j)
s=  1 force(s,n)=  (0.136257962984-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0781568139006
all forces: n= 

s=  0 force(s,n)=  (-0.0781568139006-0j)
s=  1 force(s,n)=  (-0.0771975165848-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00446240579144
all forces: n= 

s=  0 force(s,n)=  (-0.00446240579144-0j)
s=  1 force(s,n)=  (-0.00314671269747-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0175184492679
all forces: n= 

s=  0 force(s,n)=  (-0.0175184492679-0j)
s=  1 force(s,n)=  (-0.0202201966445-0j)
actual force: n=  66 MOL[i].f[n]=  0.0494214103386
all forces: n= 

s=  0 force(s,n)=  (0.0494214103386-0j)
s=  1 force(s,n)=  (0.00619779825656-0j)
actual force: n=  67 MOL[i].f[n]=  0.0574135063145
all forces: n= 

s=  0 force(s,n)=  (0.0574135063145-0j)
s=  1 force(s,n)=  (0.0411761354333-0j)
actual force: n=  68 MOL[i].f[n]=  0.105142325461
all forces: n= 

s=  0 force(s,n)=  (0.105142325461-0j)
s=  1 force(s,n)=  (0.101150041279-0j)
actual force: n=  69 MOL[i].f[n]=  0.127975127037
all forces: n= 

s=  0 force(s,n)=  (0.127975127037-0j)
s=  1 force(s,n)=  (0.127095857037-0j)
actual force: n=  70 MOL[i].f[n]=  0.0356114471805
all forces: n= 

s=  0 force(s,n)=  (0.0356114471805-0j)
s=  1 force(s,n)=  (0.0347672430366-0j)
actual force: n=  71 MOL[i].f[n]=  -0.000424223568116
all forces: n= 

s=  0 force(s,n)=  (-0.000424223568116-0j)
s=  1 force(s,n)=  (-0.000319525235736-0j)
actual force: n=  72 MOL[i].f[n]=  0.0105588141977
all forces: n= 

s=  0 force(s,n)=  (0.0105588141977-0j)
s=  1 force(s,n)=  (0.00970024199676-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00935281304989
all forces: n= 

s=  0 force(s,n)=  (-0.00935281304989-0j)
s=  1 force(s,n)=  (-0.00359355770181-0j)
actual force: n=  74 MOL[i].f[n]=  0.00621246219401
all forces: n= 

s=  0 force(s,n)=  (0.00621246219401-0j)
s=  1 force(s,n)=  (0.00507070672398-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0130111961459
all forces: n= 

s=  0 force(s,n)=  (-0.0130111961459-0j)
s=  1 force(s,n)=  (-0.0131828777224-0j)
actual force: n=  76 MOL[i].f[n]=  0.00648896247333
all forces: n= 

s=  0 force(s,n)=  (0.00648896247333-0j)
s=  1 force(s,n)=  (0.00430822470204-0j)
actual force: n=  77 MOL[i].f[n]=  0.0264031656842
all forces: n= 

s=  0 force(s,n)=  (0.0264031656842-0j)
s=  1 force(s,n)=  (0.0269347621849-0j)
half  4.96724448006 -0.68182840989 0.0594923404863 -113.543264805
end  4.96724448006 -0.0869050050277 0.0594923404863 0.195003361515
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.96724448006 -0.0869050050277 0.0594923404863
n= 0 D(0,1,n)=  -2.12566713911
n= 1 D(0,1,n)=  -1.25094397104
n= 2 D(0,1,n)=  -2.25278158893
n= 3 D(0,1,n)=  0.646160148244
n= 4 D(0,1,n)=  2.24727477209
n= 5 D(0,1,n)=  4.04330999516
n= 6 D(0,1,n)=  -3.32898813967
n= 7 D(0,1,n)=  -1.39500562838
n= 8 D(0,1,n)=  4.08178908744
n= 9 D(0,1,n)=  -2.84840927189
n= 10 D(0,1,n)=  1.32646127826
n= 11 D(0,1,n)=  -9.92580440711
n= 12 D(0,1,n)=  10.0126659427
n= 13 D(0,1,n)=  0.0538662990887
n= 14 D(0,1,n)=  1.79617503365
n= 15 D(0,1,n)=  -4.71021442206
n= 16 D(0,1,n)=  2.16843916141
n= 17 D(0,1,n)=  6.42161545368
n= 18 D(0,1,n)=  2.2544307986
n= 19 D(0,1,n)=  0.225222061288
n= 20 D(0,1,n)=  -0.631261494633
n= 21 D(0,1,n)=  -0.106985247195
n= 22 D(0,1,n)=  0.213796198575
n= 23 D(0,1,n)=  -0.0156731361019
n= 24 D(0,1,n)=  -0.684776616754
n= 25 D(0,1,n)=  -1.04824607554
n= 26 D(0,1,n)=  0.474180459841
n= 27 D(0,1,n)=  -1.68505335835
n= 28 D(0,1,n)=  -1.3210278353
n= 29 D(0,1,n)=  -1.56965756221
n= 30 D(0,1,n)=  1.16949268544
n= 31 D(0,1,n)=  1.00421469755
n= 32 D(0,1,n)=  -0.438515710239
n= 33 D(0,1,n)=  6.52812236787
n= 34 D(0,1,n)=  -3.95764851702
n= 35 D(0,1,n)=  4.46499668678
n= 36 D(0,1,n)=  0.075658244125
n= 37 D(0,1,n)=  -0.0262615414971
n= 38 D(0,1,n)=  0.216303931671
n= 39 D(0,1,n)=  -0.128255705686
n= 40 D(0,1,n)=  1.80259169548
n= 41 D(0,1,n)=  -7.19555870658
n= 42 D(0,1,n)=  -0.0620927255328
n= 43 D(0,1,n)=  -0.0908826696288
n= 44 D(0,1,n)=  -0.0693216371816
n= 45 D(0,1,n)=  -3.01484911739
n= 46 D(0,1,n)=  -0.464022538026
n= 47 D(0,1,n)=  0.695521906482
n= 48 D(0,1,n)=  2.55509600168
n= 49 D(0,1,n)=  3.57815870139
n= 50 D(0,1,n)=  6.10216944102
n= 51 D(0,1,n)=  -0.449211613627
n= 52 D(0,1,n)=  2.24348819982
n= 53 D(0,1,n)=  -0.861357895838
n= 54 D(0,1,n)=  -0.484061644907
n= 55 D(0,1,n)=  3.70623866579
n= 56 D(0,1,n)=  -1.52729871911
n= 57 D(0,1,n)=  -2.58011430623
n= 58 D(0,1,n)=  -4.70511981035
n= 59 D(0,1,n)=  -3.18823993215
n= 60 D(0,1,n)=  0.191112730502
n= 61 D(0,1,n)=  -2.11860461272
n= 62 D(0,1,n)=  0.71414504565
n= 63 D(0,1,n)=  -0.19472739875
n= 64 D(0,1,n)=  0.0770143215404
n= 65 D(0,1,n)=  0.0279042720417
n= 66 D(0,1,n)=  -2.32154058367
n= 67 D(0,1,n)=  -0.0360270795631
n= 68 D(0,1,n)=  -1.42697784134
n= 69 D(0,1,n)=  1.25106738938
n= 70 D(0,1,n)=  -1.97752513866
n= 71 D(0,1,n)=  -0.172364140713
n= 72 D(0,1,n)=  -0.0550713406543
n= 73 D(0,1,n)=  -0.157980562088
n= 74 D(0,1,n)=  -0.0172886410543
n= 75 D(0,1,n)=  0.0962123228884
n= 76 D(0,1,n)=  -0.0974700724802
n= 77 D(0,1,n)=  0.253990099772
v=  [-0.00073576650732114495, 0.0004096455040511496, -0.00047182238352819959, 2.320317828798996e-05, -0.0002049797334854008, -0.00072140355694950693, 0.00030754282932039632, -0.00078976110828778015, 0.00069105187803795694, 0.00081736598248740731, 0.00014509540674360237, 0.00020287300927250887, -0.00053471384651896173, -6.2246973876515089e-05, 0.00049797152080205583, 0.00016936960293992327, -2.8297814256115052e-05, 0.00027130224861107607, 0.0009693487311048535, 0.0008705589718908663, 0.0012971692825115883, -0.0012093154334787148, -0.00010222305016657697, 0.00032014658527905763, -0.0025856044195334696, 0.00018440784272344757, 0.00045970261368089666, -0.00060463488432447037, 0.0012823688634685368, 0.0018032280905943363, -0.0019146316619330841, -0.0013586566527713296, 0.00053748069032935782, -0.00019862385460622315, -0.00048998722498860988, -0.0001158773774894554, 0.00248801112278452, 0.002629483783320838, -4.1265356236714456e-05, 0.00036777084697819988, 0.00050531401605866263, -0.0002028345822614792, -0.0017481813161754063, 0.0011078378314505438, 0.0021862946279421962, 0.00073278339090211697, 0.00092499565076060368, -0.00091169764625225705, -0.0012646808003848491, -0.00029560531368486964, 0.00018762324994395864, -0.00050962036939721054, -0.00032501752236099195, 0.00083292216425965269, 2.3804820881404827e-05, 0.00055953704251871287, -0.00011835260693839193, 0.0027681178199429595, -0.00097986038287849056, 0.0020754334807140851, 0.00026377073355682095, -0.00035475227970712997, -0.000448438957997521, -0.001179688040240638, -0.0019292263767647444, -0.00098830551139178231, 0.00054767308805699262, 5.3508664342406963e-05, -0.0002963186664606182, 0.0015960152623616379, 0.00025194105141746078, -0.00091798778654482861, 0.0011494830031026, -0.001819668797440169, 0.00038758589377259632, -0.00018157787347425924, -0.00073270984750123511, 0.0006970262462413575]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999729
Pold_max = 1.9997957
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9997957
den_err = 1.9990310
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999859
Pold_max = 1.9999729
den_err = 1.9999009
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999996
den_err = 1.9999964
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999877
Pold_max = 1.9999859
den_err = 1.9999965
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999949
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999878
Pold_max = 1.9999877
den_err = 1.9999949
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999732
Pold_max = 1.9999997
den_err = 0.39999898
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998825
Pold_max = 1.6006993
den_err = 0.31999166
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9250529
Pold_max = 1.4946772
den_err = 0.25597377
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5733077
Pold_max = 1.4017365
den_err = 0.18910435
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5588350
Pold_max = 1.3550468
den_err = 0.13464223
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5519788
Pold_max = 1.3293587
den_err = 0.11001517
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5477720
Pold_max = 1.3752540
den_err = 0.089168538
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5451917
Pold_max = 1.4105989
den_err = 0.072002147
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5436413
Pold_max = 1.4380335
den_err = 0.058031446
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5427527
Pold_max = 1.4594652
den_err = 0.046727134
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5422911
Pold_max = 1.4763004
den_err = 0.037608336
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5421037
Pold_max = 1.4895908
den_err = 0.030264950
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5420899
Pold_max = 1.5001309
den_err = 0.024356861
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5421827
Pold_max = 1.5085254
den_err = 0.019605922
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5423379
Pold_max = 1.5152383
den_err = 0.015786384
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5425260
Pold_max = 1.5206272
den_err = 0.012715821
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5427279
Pold_max = 1.5249693
den_err = 0.010247200
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5429311
Pold_max = 1.5284807
den_err = 0.0082622032
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5431281
Pold_max = 1.5313301
den_err = 0.0066910094
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5433142
Pold_max = 1.5336503
den_err = 0.0055809276
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5434871
Pold_max = 1.5355459
den_err = 0.0046692503
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5436458
Pold_max = 1.5370995
den_err = 0.0039189936
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5437900
Pold_max = 1.5383771
den_err = 0.0033001995
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5439204
Pold_max = 1.5394308
den_err = 0.0027885990
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5440376
Pold_max = 1.5403026
den_err = 0.0023645254
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5441427
Pold_max = 1.5410262
den_err = 0.0020120331
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5442367
Pold_max = 1.5416285
den_err = 0.0017181840
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5443206
Pold_max = 1.5421313
den_err = 0.0014724714
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5443955
Pold_max = 1.5425524
den_err = 0.0012663540
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5444623
Pold_max = 1.5429060
den_err = 0.0010928802
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5445219
Pold_max = 1.5432039
den_err = 0.00094638433
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5445752
Pold_max = 1.5434556
den_err = 0.00082224226
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5446228
Pold_max = 1.5436689
den_err = 0.00071667344
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5446654
Pold_max = 1.5438501
den_err = 0.00062658160
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5447036
Pold_max = 1.5440047
den_err = 0.00054942584
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5447379
Pold_max = 1.5441368
den_err = 0.00048311668
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5447687
Pold_max = 1.5442502
den_err = 0.00042593187
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5447965
Pold_max = 1.5443477
den_err = 0.00037644848
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5448216
Pold_max = 1.5444319
den_err = 0.00033348775
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5448443
Pold_max = 1.5445048
den_err = 0.00029607060
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5448649
Pold_max = 1.5445682
den_err = 0.00026338141
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5448836
Pold_max = 1.5446234
den_err = 0.00023473869
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5449006
Pold_max = 1.5446717
den_err = 0.00020957126
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5449160
Pold_max = 1.5447141
den_err = 0.00018739884
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5449302
Pold_max = 1.5447514
den_err = 0.00016781623
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5449431
Pold_max = 1.5447843
den_err = 0.00015048042
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5449550
Pold_max = 1.5448135
den_err = 0.00013510005
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5449658
Pold_max = 1.5448394
den_err = 0.00012142677
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5449758
Pold_max = 1.5448625
den_err = 0.00010924815
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5449850
Pold_max = 1.5448832
den_err = 9.8381879e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5449935
Pold_max = 1.5449017
den_err = 8.8670927e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5450013
Pold_max = 1.5449184
den_err = 7.9979618e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5450085
Pold_max = 1.5449334
den_err = 7.2190326e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5450152
Pold_max = 1.5449470
den_err = 6.5200753e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5450214
Pold_max = 1.5449593
den_err = 5.8921661e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5450271
Pold_max = 1.5449705
den_err = 5.3274972e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5450324
Pold_max = 1.5449806
den_err = 4.8192186e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5450373
Pold_max = 1.5449899
den_err = 4.3747877e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5450418
Pold_max = 1.5449984
den_err = 3.9863637e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5450461
Pold_max = 1.5450062
den_err = 3.6318142e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5450500
Pold_max = 1.5450133
den_err = 3.3083075e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5450537
Pold_max = 1.5450199
den_err = 3.0132232e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5450571
Pold_max = 1.5450259
den_err = 2.7441419e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5450602
Pold_max = 1.5450314
den_err = 2.5305925e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5450632
Pold_max = 1.5450366
den_err = 2.3464704e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5450659
Pold_max = 1.5450413
den_err = 2.1758940e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5450684
Pold_max = 1.5450457
den_err = 2.0370796e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5450708
Pold_max = 1.5450497
den_err = 1.9132920e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5450730
Pold_max = 1.5450535
den_err = 1.7965399e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5450751
Pold_max = 1.5450569
den_err = 1.6864902e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5450770
Pold_max = 1.5450602
den_err = 1.5828151e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5450788
Pold_max = 1.5450631
den_err = 1.4851941e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5450805
Pold_max = 1.5450659
den_err = 1.3933151e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5450820
Pold_max = 1.5450685
den_err = 1.3068763e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5450835
Pold_max = 1.5450709
den_err = 1.2255862e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5450848
Pold_max = 1.5450731
den_err = 1.1491646e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5450861
Pold_max = 1.5450752
den_err = 1.0773427e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5450873
Pold_max = 1.5450771
den_err = 1.0098636e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5450884
Pold_max = 1.5450789
den_err = 9.4648184e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1200000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.50175
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7770000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.79003
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7770000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.384
actual force: n=  0 MOL[i].f[n]=  0.182699264244
all forces: n= 

s=  0 force(s,n)=  (0.182699264244-0j)
s=  1 force(s,n)=  (0.176846109434-0j)
actual force: n=  1 MOL[i].f[n]=  0.117859211913
all forces: n= 

s=  0 force(s,n)=  (0.117859211913-0j)
s=  1 force(s,n)=  (0.11588261668-0j)
actual force: n=  2 MOL[i].f[n]=  0.1636724067
all forces: n= 

s=  0 force(s,n)=  (0.1636724067-0j)
s=  1 force(s,n)=  (0.169180471773-0j)
actual force: n=  3 MOL[i].f[n]=  0.0442875181973
all forces: n= 

s=  0 force(s,n)=  (0.0442875181973-0j)
s=  1 force(s,n)=  (0.0708849057648-0j)
actual force: n=  4 MOL[i].f[n]=  0.0406812510136
all forces: n= 

s=  0 force(s,n)=  (0.0406812510136-0j)
s=  1 force(s,n)=  (0.0650199499074-0j)
actual force: n=  5 MOL[i].f[n]=  0.146781508426
all forces: n= 

s=  0 force(s,n)=  (0.146781508426-0j)
s=  1 force(s,n)=  (0.143873538105-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0831693163727
all forces: n= 

s=  0 force(s,n)=  (-0.0831693163727-0j)
s=  1 force(s,n)=  (-0.125654408735-0j)
actual force: n=  7 MOL[i].f[n]=  0.0466761723409
all forces: n= 

s=  0 force(s,n)=  (0.0466761723409-0j)
s=  1 force(s,n)=  (0.0118707823515-0j)
actual force: n=  8 MOL[i].f[n]=  0.0903349608911
all forces: n= 

s=  0 force(s,n)=  (0.0903349608911-0j)
s=  1 force(s,n)=  (0.0978975810498-0j)
actual force: n=  9 MOL[i].f[n]=  -0.196082309419
all forces: n= 

s=  0 force(s,n)=  (-0.196082309419-0j)
s=  1 force(s,n)=  (-0.194189183063-0j)
actual force: n=  10 MOL[i].f[n]=  -0.119749240933
all forces: n= 

s=  0 force(s,n)=  (-0.119749240933-0j)
s=  1 force(s,n)=  (-0.11660956469-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0040727355028
all forces: n= 

s=  0 force(s,n)=  (-0.0040727355028-0j)
s=  1 force(s,n)=  (-0.00809558478038-0j)
actual force: n=  12 MOL[i].f[n]=  0.166635767859
all forces: n= 

s=  0 force(s,n)=  (0.166635767859-0j)
s=  1 force(s,n)=  (0.146644875607-0j)
actual force: n=  13 MOL[i].f[n]=  0.0592449089963
all forces: n= 

s=  0 force(s,n)=  (0.0592449089963-0j)
s=  1 force(s,n)=  (0.0472615932842-0j)
actual force: n=  14 MOL[i].f[n]=  -0.103131854639
all forces: n= 

s=  0 force(s,n)=  (-0.103131854639-0j)
s=  1 force(s,n)=  (-0.102629932487-0j)
actual force: n=  15 MOL[i].f[n]=  -0.125792338048
all forces: n= 

s=  0 force(s,n)=  (-0.125792338048-0j)
s=  1 force(s,n)=  (-0.105190302882-0j)
actual force: n=  16 MOL[i].f[n]=  -0.128302175293
all forces: n= 

s=  0 force(s,n)=  (-0.128302175293-0j)
s=  1 force(s,n)=  (-0.117113110622-0j)
actual force: n=  17 MOL[i].f[n]=  -0.101829176939
all forces: n= 

s=  0 force(s,n)=  (-0.101829176939-0j)
s=  1 force(s,n)=  (-0.109311438975-0j)
actual force: n=  18 MOL[i].f[n]=  -0.116278283011
all forces: n= 

s=  0 force(s,n)=  (-0.116278283011-0j)
s=  1 force(s,n)=  (-0.116109043831-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0225314528314
all forces: n= 

s=  0 force(s,n)=  (-0.0225314528314-0j)
s=  1 force(s,n)=  (-0.0227458517078-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0459580166569
all forces: n= 

s=  0 force(s,n)=  (-0.0459580166569-0j)
s=  1 force(s,n)=  (-0.0445943321337-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0145613641083
all forces: n= 

s=  0 force(s,n)=  (-0.0145613641083-0j)
s=  1 force(s,n)=  (-0.0148521993652-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0403566030729
all forces: n= 

s=  0 force(s,n)=  (-0.0403566030729-0j)
s=  1 force(s,n)=  (-0.0425042639451-0j)
actual force: n=  23 MOL[i].f[n]=  -0.101199646332
all forces: n= 

s=  0 force(s,n)=  (-0.101199646332-0j)
s=  1 force(s,n)=  (-0.0984398473492-0j)
actual force: n=  24 MOL[i].f[n]=  0.0921591304835
all forces: n= 

s=  0 force(s,n)=  (0.0921591304835-0j)
s=  1 force(s,n)=  (0.0922912340197-0j)
actual force: n=  25 MOL[i].f[n]=  0.0548718796469
all forces: n= 

s=  0 force(s,n)=  (0.0548718796469-0j)
s=  1 force(s,n)=  (0.0551334884534-0j)
actual force: n=  26 MOL[i].f[n]=  0.00695576205202
all forces: n= 

s=  0 force(s,n)=  (0.00695576205202-0j)
s=  1 force(s,n)=  (0.00717527865909-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0115200989421
all forces: n= 

s=  0 force(s,n)=  (-0.0115200989421-0j)
s=  1 force(s,n)=  (-0.0113115889114-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0181022725165
all forces: n= 

s=  0 force(s,n)=  (-0.0181022725165-0j)
s=  1 force(s,n)=  (-0.018668142515-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0207897320554
all forces: n= 

s=  0 force(s,n)=  (-0.0207897320554-0j)
s=  1 force(s,n)=  (-0.0207962806372-0j)
actual force: n=  30 MOL[i].f[n]=  0.01329743972
all forces: n= 

s=  0 force(s,n)=  (0.01329743972-0j)
s=  1 force(s,n)=  (0.013462522019-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00215740037309
all forces: n= 

s=  0 force(s,n)=  (-0.00215740037309-0j)
s=  1 force(s,n)=  (-0.00262160663706-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0164668514516
all forces: n= 

s=  0 force(s,n)=  (-0.0164668514516-0j)
s=  1 force(s,n)=  (-0.0164481730356-0j)
actual force: n=  33 MOL[i].f[n]=  0.0734724507253
all forces: n= 

s=  0 force(s,n)=  (0.0734724507253-0j)
s=  1 force(s,n)=  (0.14720716359-0j)
actual force: n=  34 MOL[i].f[n]=  0.102869480286
all forces: n= 

s=  0 force(s,n)=  (0.102869480286-0j)
s=  1 force(s,n)=  (0.0906264775934-0j)
actual force: n=  35 MOL[i].f[n]=  0.0342231293063
all forces: n= 

s=  0 force(s,n)=  (0.0342231293063-0j)
s=  1 force(s,n)=  (0.098599702271-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0257965232065
all forces: n= 

s=  0 force(s,n)=  (-0.0257965232065-0j)
s=  1 force(s,n)=  (-0.0321618835459-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0715227634438
all forces: n= 

s=  0 force(s,n)=  (-0.0715227634438-0j)
s=  1 force(s,n)=  (-0.0700305508432-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0359342442784
all forces: n= 

s=  0 force(s,n)=  (-0.0359342442784-0j)
s=  1 force(s,n)=  (-0.0271148763289-0j)
actual force: n=  39 MOL[i].f[n]=  0.0286603183833
all forces: n= 

s=  0 force(s,n)=  (0.0286603183833-0j)
s=  1 force(s,n)=  (-0.103103087965-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0845826646525
all forces: n= 

s=  0 force(s,n)=  (-0.0845826646525-0j)
s=  1 force(s,n)=  (-0.0724782813874-0j)
actual force: n=  41 MOL[i].f[n]=  -0.00653272778426
all forces: n= 

s=  0 force(s,n)=  (-0.00653272778426-0j)
s=  1 force(s,n)=  (-0.0400181595383-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0506178794388
all forces: n= 

s=  0 force(s,n)=  (-0.0506178794388-0j)
s=  1 force(s,n)=  (-0.0190163655433-0j)
actual force: n=  43 MOL[i].f[n]=  0.0762183989035
all forces: n= 

s=  0 force(s,n)=  (0.0762183989035-0j)
s=  1 force(s,n)=  (0.0624137866867-0j)
actual force: n=  44 MOL[i].f[n]=  0.0312606974696
all forces: n= 

s=  0 force(s,n)=  (0.0312606974696-0j)
s=  1 force(s,n)=  (0.0211286030388-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0653768087508
all forces: n= 

s=  0 force(s,n)=  (-0.0653768087508-0j)
s=  1 force(s,n)=  (0.0421999311282-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0656606013315
all forces: n= 

s=  0 force(s,n)=  (-0.0656606013315-0j)
s=  1 force(s,n)=  (-0.0158813097333-0j)
actual force: n=  47 MOL[i].f[n]=  -0.135466616341
all forces: n= 

s=  0 force(s,n)=  (-0.135466616341-0j)
s=  1 force(s,n)=  (-0.173889646025-0j)
actual force: n=  48 MOL[i].f[n]=  0.0236652259325
all forces: n= 

s=  0 force(s,n)=  (0.0236652259325-0j)
s=  1 force(s,n)=  (-0.0384536777391-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0222434117494
all forces: n= 

s=  0 force(s,n)=  (-0.0222434117494-0j)
s=  1 force(s,n)=  (-0.0223110160815-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0540754944167
all forces: n= 

s=  0 force(s,n)=  (-0.0540754944167-0j)
s=  1 force(s,n)=  (-0.0625318057089-0j)
actual force: n=  51 MOL[i].f[n]=  0.261906036977
all forces: n= 

s=  0 force(s,n)=  (0.261906036977-0j)
s=  1 force(s,n)=  (0.246577613996-0j)
actual force: n=  52 MOL[i].f[n]=  0.023286296584
all forces: n= 

s=  0 force(s,n)=  (0.023286296584-0j)
s=  1 force(s,n)=  (0.00716907280389-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0484773966495
all forces: n= 

s=  0 force(s,n)=  (-0.0484773966495-0j)
s=  1 force(s,n)=  (-0.019679213027-0j)
actual force: n=  54 MOL[i].f[n]=  -0.148739487301
all forces: n= 

s=  0 force(s,n)=  (-0.148739487301-0j)
s=  1 force(s,n)=  (-0.141393197671-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0811946262562
all forces: n= 

s=  0 force(s,n)=  (-0.0811946262562-0j)
s=  1 force(s,n)=  (-0.0797821287733-0j)
actual force: n=  56 MOL[i].f[n]=  -0.13423062228
all forces: n= 

s=  0 force(s,n)=  (-0.13423062228-0j)
s=  1 force(s,n)=  (-0.140794654689-0j)
actual force: n=  57 MOL[i].f[n]=  0.0108688385137
all forces: n= 

s=  0 force(s,n)=  (0.0108688385137-0j)
s=  1 force(s,n)=  (0.0153819868147-0j)
actual force: n=  58 MOL[i].f[n]=  0.0323902296878
all forces: n= 

s=  0 force(s,n)=  (0.0323902296878-0j)
s=  1 force(s,n)=  (0.0262592063206-0j)
actual force: n=  59 MOL[i].f[n]=  0.0329895939082
all forces: n= 

s=  0 force(s,n)=  (0.0329895939082-0j)
s=  1 force(s,n)=  (0.033396981212-0j)
actual force: n=  60 MOL[i].f[n]=  -0.147268782381
all forces: n= 

s=  0 force(s,n)=  (-0.147268782381-0j)
s=  1 force(s,n)=  (-0.0950296297088-0j)
actual force: n=  61 MOL[i].f[n]=  0.0171151485433
all forces: n= 

s=  0 force(s,n)=  (0.0171151485433-0j)
s=  1 force(s,n)=  (0.0253564240565-0j)
actual force: n=  62 MOL[i].f[n]=  0.174564089312
all forces: n= 

s=  0 force(s,n)=  (0.174564089312-0j)
s=  1 force(s,n)=  (0.16988865686-0j)
actual force: n=  63 MOL[i].f[n]=  -0.065807678349
all forces: n= 

s=  0 force(s,n)=  (-0.065807678349-0j)
s=  1 force(s,n)=  (-0.0652323512065-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00163601284251
all forces: n= 

s=  0 force(s,n)=  (-0.00163601284251-0j)
s=  1 force(s,n)=  (0.000156080936022-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0113531801707
all forces: n= 

s=  0 force(s,n)=  (-0.0113531801707-0j)
s=  1 force(s,n)=  (-0.0145444833833-0j)
actual force: n=  66 MOL[i].f[n]=  0.0296326006612
all forces: n= 

s=  0 force(s,n)=  (0.0296326006612-0j)
s=  1 force(s,n)=  (-0.0121014030146-0j)
actual force: n=  67 MOL[i].f[n]=  0.0569439394173
all forces: n= 

s=  0 force(s,n)=  (0.0569439394173-0j)
s=  1 force(s,n)=  (0.0412089263126-0j)
actual force: n=  68 MOL[i].f[n]=  0.122572520123
all forces: n= 

s=  0 force(s,n)=  (0.122572520123-0j)
s=  1 force(s,n)=  (0.122258483658-0j)
actual force: n=  69 MOL[i].f[n]=  0.116052642534
all forces: n= 

s=  0 force(s,n)=  (0.116052642534-0j)
s=  1 force(s,n)=  (0.115594710625-0j)
actual force: n=  70 MOL[i].f[n]=  0.0336122858421
all forces: n= 

s=  0 force(s,n)=  (0.0336122858421-0j)
s=  1 force(s,n)=  (0.0331596754363-0j)
actual force: n=  71 MOL[i].f[n]=  0.00112234985266
all forces: n= 

s=  0 force(s,n)=  (0.00112234985266-0j)
s=  1 force(s,n)=  (0.00128700827358-0j)
actual force: n=  72 MOL[i].f[n]=  0.00827363111641
all forces: n= 

s=  0 force(s,n)=  (0.00827363111641-0j)
s=  1 force(s,n)=  (0.00743466003345-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0106153200872
all forces: n= 

s=  0 force(s,n)=  (-0.0106153200872-0j)
s=  1 force(s,n)=  (-0.00538844257832-0j)
actual force: n=  74 MOL[i].f[n]=  0.0023348322905
all forces: n= 

s=  0 force(s,n)=  (0.0023348322905-0j)
s=  1 force(s,n)=  (0.00107813576663-0j)
actual force: n=  75 MOL[i].f[n]=  -0.000599996017205
all forces: n= 

s=  0 force(s,n)=  (-0.000599996017205-0j)
s=  1 force(s,n)=  (-0.000727389850164-0j)
actual force: n=  76 MOL[i].f[n]=  0.00688534220822
all forces: n= 

s=  0 force(s,n)=  (0.00688534220822-0j)
s=  1 force(s,n)=  (0.00461618869234-0j)
actual force: n=  77 MOL[i].f[n]=  0.0127064451653
all forces: n= 

s=  0 force(s,n)=  (0.0127064451653-0j)
s=  1 force(s,n)=  (0.0131239874312-0j)
half  4.96770854363 0.508018399835 0.0442875181973 -113.526918283
end  4.96770854363 0.950893581808 0.0442875181973 0.178911564256
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.96770854363 0.950893581808 0.0442875181973
n= 0 D(0,1,n)=  -6.01185798223
n= 1 D(0,1,n)=  -2.80767654709
n= 2 D(0,1,n)=  2.39979968834
n= 3 D(0,1,n)=  2.20759278007
n= 4 D(0,1,n)=  -2.53581010436
n= 5 D(0,1,n)=  -1.0328175126
n= 6 D(0,1,n)=  -0.230758128064
n= 7 D(0,1,n)=  -5.10338018493
n= 8 D(0,1,n)=  -1.5064736667
n= 9 D(0,1,n)=  -0.636898051471
n= 10 D(0,1,n)=  2.61529837867
n= 11 D(0,1,n)=  -10.2039514447
n= 12 D(0,1,n)=  8.98738619102
n= 13 D(0,1,n)=  1.05582457875
n= 14 D(0,1,n)=  8.62423839731
n= 15 D(0,1,n)=  -4.70045525949
n= 16 D(0,1,n)=  3.64731897634
n= 17 D(0,1,n)=  -7.37874244283
n= 18 D(0,1,n)=  2.69800673402
n= 19 D(0,1,n)=  0.898118609285
n= 20 D(0,1,n)=  3.17689953398
n= 21 D(0,1,n)=  0.238436566974
n= 22 D(0,1,n)=  1.69311193898
n= 23 D(0,1,n)=  2.3906183872
n= 24 D(0,1,n)=  -0.714568708448
n= 25 D(0,1,n)=  -0.838462143622
n= 26 D(0,1,n)=  0.42521375312
n= 27 D(0,1,n)=  1.14100585657
n= 28 D(0,1,n)=  1.15470643436
n= 29 D(0,1,n)=  1.82474499023
n= 30 D(0,1,n)=  -0.806055572001
n= 31 D(0,1,n)=  -1.49599901138
n= 32 D(0,1,n)=  -0.531912586857
n= 33 D(0,1,n)=  -8.96981558782
n= 34 D(0,1,n)=  1.95348638236
n= 35 D(0,1,n)=  5.44928936563
n= 36 D(0,1,n)=  -0.38563453002
n= 37 D(0,1,n)=  -0.627866528626
n= 38 D(0,1,n)=  -0.0187836439869
n= 39 D(0,1,n)=  8.24992239264
n= 40 D(0,1,n)=  1.16118199739
n= 41 D(0,1,n)=  -9.21927906044
n= 42 D(0,1,n)=  -0.0178136454766
n= 43 D(0,1,n)=  -0.614764830235
n= 44 D(0,1,n)=  0.0586928445469
n= 45 D(0,1,n)=  2.08241800853
n= 46 D(0,1,n)=  -0.403398707853
n= 47 D(0,1,n)=  5.28660554983
n= 48 D(0,1,n)=  3.26750880183
n= 49 D(0,1,n)=  4.58518463387
n= 50 D(0,1,n)=  3.13602385713
n= 51 D(0,1,n)=  -1.8717009409
n= 52 D(0,1,n)=  0.461417592464
n= 53 D(0,1,n)=  -1.87920500885
n= 54 D(0,1,n)=  -10.3578407269
n= 55 D(0,1,n)=  -0.181577432078
n= 56 D(0,1,n)=  -1.41555292013
n= 57 D(0,1,n)=  -4.21423325835
n= 58 D(0,1,n)=  -4.82080062958
n= 59 D(0,1,n)=  -2.40337729937
n= 60 D(0,1,n)=  0.745868926229
n= 61 D(0,1,n)=  -0.976418614909
n= 62 D(0,1,n)=  3.08276770721
n= 63 D(0,1,n)=  -0.017437044074
n= 64 D(0,1,n)=  -0.0900417498589
n= 65 D(0,1,n)=  -0.811626416516
n= 66 D(0,1,n)=  3.10446847869
n= 67 D(0,1,n)=  1.42953106898
n= 68 D(0,1,n)=  -0.353281164246
n= 69 D(0,1,n)=  6.30874667428
n= 70 D(0,1,n)=  -0.188912218411
n= 71 D(0,1,n)=  0.487266042139
n= 72 D(0,1,n)=  0.058122933218
n= 73 D(0,1,n)=  0.161531494666
n= 74 D(0,1,n)=  0.194444662894
n= 75 D(0,1,n)=  -0.15441490886
n= 76 D(0,1,n)=  -0.1316033832
n= 77 D(0,1,n)=  0.218398387619
v=  [-0.00056887477258456742, 0.00051730728589919933, -0.00032231126209155851, 6.3658846074801575e-05, -0.00016781831096390697, -0.00058732189728914503, 0.00023156949935784079, -0.00074712345780196629, 0.00077357086569182433, 0.00063824913215058553, 3.5707125212370917e-05, 0.00019915265552067886, -0.00038249576024322271, -8.1280606031772184e-06, 0.00040376285390578999, 5.4461085927653196e-05, -0.0001454990120481553, 0.0001782835489655456, -0.00029634779142034758, 0.00062530267159343136, 0.00079691334168847385, -0.0013678168099856788, -0.00054150724707580523, -0.00078141801583617523, -0.001582446409698875, 0.00078169175039175616, 0.00053541652699996584, -0.00073003189563819123, 0.0010853244732286361, 0.0015769305319665149, -0.0017698881829586611, -0.0013821400933521054, 0.00035823796262828006, -0.0001410720872107987, -0.0004094084455543941, -8.9070029184960071e-05, 0.0022072143233282712, 0.0018509539441423542, -0.0004324118957722481, 0.00039022078516311973, 0.00043905949761381967, -0.00020795173877641402, -0.0022991601604141145, 0.0019374799619232567, 0.0025265693125572988, 0.00067306312290246653, 0.00086501614451879778, -0.0010354434023922784, -0.0012430631402089506, -0.00031592417806939992, 0.00013822648248945502, -0.00027037500062114441, -0.0003037460057592135, 0.00078863913522918532, -0.00011206540915114258, 0.00048536754827749237, -0.00024096930985600501, 0.0028864258199792743, -0.00062729066806807435, 0.0024345273132682053, 0.0001292439599219616, -0.00033911797027247765, -0.00028897852552891537, -0.0018960088138645602, -0.0019470344808402446, -0.0011118856012378127, 0.00057474181298906282, 0.00010552569282604044, -0.00018435138186862531, 0.0028592556739117305, 0.00061781292536491428, -0.00090577093685641121, 0.0012395420051927422, -0.0019352172332442914, 0.00041300069208451411, -0.00018810886836723083, -0.00065776245867074103, 0.00083533671181514285]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999717
Pold_max = 1.9997886
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9997886
den_err = 1.9987451
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999858
Pold_max = 1.9999717
den_err = 1.9998922
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999996
den_err = 1.9999964
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999878
Pold_max = 1.9999858
den_err = 1.9999965
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999948
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999879
Pold_max = 1.9999878
den_err = 1.9999948
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999733
Pold_max = 1.9999997
den_err = 0.39999896
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998824
Pold_max = 1.6007098
den_err = 0.31999179
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9223509
Pold_max = 1.4951945
den_err = 0.25597362
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5783877
Pold_max = 1.3977985
den_err = 0.18857354
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5665860
Pold_max = 1.3510503
den_err = 0.13555343
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5597040
Pold_max = 1.3311359
den_err = 0.11090948
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5555652
Pold_max = 1.3782259
den_err = 0.089927727
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5530846
Pold_max = 1.4145215
den_err = 0.072616292
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5516407
Pold_max = 1.4427303
den_err = 0.058518653
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5508545
Pold_max = 1.4648011
den_err = 0.047110513
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5504870
Pold_max = 1.4821690
den_err = 0.037909158
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5503839
Pold_max = 1.4959061
den_err = 0.030500959
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5504447
Pold_max = 1.5068223
den_err = 0.024542277
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5506031
Pold_max = 1.5155346
den_err = 0.019751930
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5508158
Pold_max = 1.5225166
den_err = 0.015901700
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5510542
Pold_max = 1.5281339
den_err = 0.012807213
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5513002
Pold_max = 1.5326703
den_err = 0.010319912
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5515422
Pold_max = 1.5363471
den_err = 0.0083202988
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5517734
Pold_max = 1.5393377
den_err = 0.0067123442
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5519897
Pold_max = 1.5417786
den_err = 0.0054830992
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5521894
Pold_max = 1.5437776
den_err = 0.0045793645
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5523719
Pold_max = 1.5454200
den_err = 0.0038367886
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5525374
Pold_max = 1.5467739
den_err = 0.0032253011
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5526868
Pold_max = 1.5478935
den_err = 0.0027205665
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5528212
Pold_max = 1.5488223
den_err = 0.0023028845
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5529417
Pold_max = 1.5495952
den_err = 0.0019562987
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5530496
Pold_max = 1.5502404
den_err = 0.0016678762
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5531461
Pold_max = 1.5507806
den_err = 0.0014271259
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5532324
Pold_max = 1.5512344
den_err = 0.0012255290
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5533096
Pold_max = 1.5516168
den_err = 0.0010561604
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5533786
Pold_max = 1.5519399
den_err = 0.00091338304
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5534405
Pold_max = 1.5522138
den_err = 0.00079260215
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5534959
Pold_max = 1.5524468
den_err = 0.00069006623
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5535457
Pold_max = 1.5526455
den_err = 0.00060270710
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5535904
Pold_max = 1.5528156
den_err = 0.00052801067
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5536306
Pold_max = 1.5529616
den_err = 0.00046391261
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5536669
Pold_max = 1.5530874
den_err = 0.00040871416
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5536997
Pold_max = 1.5531960
den_err = 0.00036101402
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5537294
Pold_max = 1.5532902
den_err = 0.00031965337
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5537562
Pold_max = 1.5533721
den_err = 0.00028367132
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5537806
Pold_max = 1.5534436
den_err = 0.00025226881
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5538028
Pold_max = 1.5535061
den_err = 0.00022477943
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5538230
Pold_max = 1.5535610
den_err = 0.00020064559
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5538414
Pold_max = 1.5536093
den_err = 0.00017939932
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5538582
Pold_max = 1.5536521
den_err = 0.00016064650
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5538736
Pold_max = 1.5536899
den_err = 0.00014405410
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5538877
Pold_max = 1.5537236
den_err = 0.00012933973
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5539006
Pold_max = 1.5537536
den_err = 0.00011626311
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5539125
Pold_max = 1.5537804
den_err = 0.00010461904
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5539234
Pold_max = 1.5538044
den_err = 9.4231677e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5539334
Pold_max = 1.5538260
den_err = 8.4949825e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5539427
Pold_max = 1.5538455
den_err = 7.6643006e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5539512
Pold_max = 1.5538631
den_err = 6.9198258e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5539591
Pold_max = 1.5538790
den_err = 6.2517458e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5539664
Pold_max = 1.5538934
den_err = 5.6515106e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5539731
Pold_max = 1.5539066
den_err = 5.1116469e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5539793
Pold_max = 1.5539185
den_err = 4.6256041e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5539851
Pold_max = 1.5539294
den_err = 4.1876240e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5539904
Pold_max = 1.5539394
den_err = 3.7926321e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5539953
Pold_max = 1.5539485
den_err = 3.4398422e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5539999
Pold_max = 1.5539569
den_err = 3.1852912e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5540042
Pold_max = 1.5539646
den_err = 2.9496809e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5540081
Pold_max = 1.5539717
den_err = 2.7316034e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5540117
Pold_max = 1.5539782
den_err = 2.5297544e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5540151
Pold_max = 1.5539841
den_err = 2.3429251e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5540183
Pold_max = 1.5539897
den_err = 2.1699963e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5540212
Pold_max = 1.5539948
den_err = 2.0261011e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5540239
Pold_max = 1.5539995
den_err = 1.8969061e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5540265
Pold_max = 1.5540038
den_err = 1.7755340e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5540288
Pold_max = 1.5540078
den_err = 1.6615709e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5540310
Pold_max = 1.5540116
den_err = 1.5546154e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5540330
Pold_max = 1.5540150
den_err = 1.4542797e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5540349
Pold_max = 1.5540182
den_err = 1.3601907e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5540367
Pold_max = 1.5540212
den_err = 1.2719906e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5540383
Pold_max = 1.5540239
den_err = 1.1893374e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5540398
Pold_max = 1.5540265
den_err = 1.1119051e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5540412
Pold_max = 1.5540288
den_err = 1.0393833e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5540425
Pold_max = 1.5540310
den_err = 9.7147730e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Ground state calculations, time = 5.7250000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1040000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.07629
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7610000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.36778
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 2.7610000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.367
actual force: n=  0 MOL[i].f[n]=  0.199812073917
all forces: n= 

s=  0 force(s,n)=  (0.199812073917-0j)
s=  1 force(s,n)=  (0.193732816407-0j)
actual force: n=  1 MOL[i].f[n]=  0.11832716453
all forces: n= 

s=  0 force(s,n)=  (0.11832716453-0j)
s=  1 force(s,n)=  (0.116933251735-0j)
actual force: n=  2 MOL[i].f[n]=  0.16025766803
all forces: n= 

s=  0 force(s,n)=  (0.16025766803-0j)
s=  1 force(s,n)=  (0.167877321124-0j)
actual force: n=  3 MOL[i].f[n]=  0.0258263112659
all forces: n= 

s=  0 force(s,n)=  (0.0258263112659-0j)
s=  1 force(s,n)=  (0.0572164823962-0j)
actual force: n=  4 MOL[i].f[n]=  0.0398645623538
all forces: n= 

s=  0 force(s,n)=  (0.0398645623538-0j)
s=  1 force(s,n)=  (0.0674967448024-0j)
actual force: n=  5 MOL[i].f[n]=  0.1577360344
all forces: n= 

s=  0 force(s,n)=  (0.1577360344-0j)
s=  1 force(s,n)=  (0.153407288168-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0798340862682
all forces: n= 

s=  0 force(s,n)=  (-0.0798340862682-0j)
s=  1 force(s,n)=  (-0.125952060102-0j)
actual force: n=  7 MOL[i].f[n]=  0.0482961267971
all forces: n= 

s=  0 force(s,n)=  (0.0482961267971-0j)
s=  1 force(s,n)=  (0.00973352625986-0j)
actual force: n=  8 MOL[i].f[n]=  0.0829544494664
all forces: n= 

s=  0 force(s,n)=  (0.0829544494664-0j)
s=  1 force(s,n)=  (0.0931667898777-0j)
actual force: n=  9 MOL[i].f[n]=  -0.222918236437
all forces: n= 

s=  0 force(s,n)=  (-0.222918236437-0j)
s=  1 force(s,n)=  (-0.221202431643-0j)
actual force: n=  10 MOL[i].f[n]=  -0.119403154082
all forces: n= 

s=  0 force(s,n)=  (-0.119403154082-0j)
s=  1 force(s,n)=  (-0.115702839357-0j)
actual force: n=  11 MOL[i].f[n]=  0.0141861699799
all forces: n= 

s=  0 force(s,n)=  (0.0141861699799-0j)
s=  1 force(s,n)=  (0.00912575399883-0j)
actual force: n=  12 MOL[i].f[n]=  0.18698717428
all forces: n= 

s=  0 force(s,n)=  (0.18698717428-0j)
s=  1 force(s,n)=  (0.163899565459-0j)
actual force: n=  13 MOL[i].f[n]=  0.0671934995846
all forces: n= 

s=  0 force(s,n)=  (0.0671934995846-0j)
s=  1 force(s,n)=  (0.0536252193057-0j)
actual force: n=  14 MOL[i].f[n]=  -0.10075390336
all forces: n= 

s=  0 force(s,n)=  (-0.10075390336-0j)
s=  1 force(s,n)=  (-0.100076522041-0j)
actual force: n=  15 MOL[i].f[n]=  -0.141289368658
all forces: n= 

s=  0 force(s,n)=  (-0.141289368658-0j)
s=  1 force(s,n)=  (-0.117802132624-0j)
actual force: n=  16 MOL[i].f[n]=  -0.130783083845
all forces: n= 

s=  0 force(s,n)=  (-0.130783083845-0j)
s=  1 force(s,n)=  (-0.118533669701-0j)
actual force: n=  17 MOL[i].f[n]=  -0.096583523908
all forces: n= 

s=  0 force(s,n)=  (-0.096583523908-0j)
s=  1 force(s,n)=  (-0.105988140858-0j)
actual force: n=  18 MOL[i].f[n]=  -0.119085749327
all forces: n= 

s=  0 force(s,n)=  (-0.119085749327-0j)
s=  1 force(s,n)=  (-0.118774577967-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0230110449673
all forces: n= 

s=  0 force(s,n)=  (-0.0230110449673-0j)
s=  1 force(s,n)=  (-0.0232047578584-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0489446635718
all forces: n= 

s=  0 force(s,n)=  (-0.0489446635718-0j)
s=  1 force(s,n)=  (-0.047591524738-0j)
actual force: n=  21 MOL[i].f[n]=  -0.010011558713
all forces: n= 

s=  0 force(s,n)=  (-0.010011558713-0j)
s=  1 force(s,n)=  (-0.0100674351411-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0363884256947
all forces: n= 

s=  0 force(s,n)=  (-0.0363884256947-0j)
s=  1 force(s,n)=  (-0.0387831345423-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0959677971931
all forces: n= 

s=  0 force(s,n)=  (-0.0959677971931-0j)
s=  1 force(s,n)=  (-0.0928973618281-0j)
actual force: n=  24 MOL[i].f[n]=  0.104567214636
all forces: n= 

s=  0 force(s,n)=  (0.104567214636-0j)
s=  1 force(s,n)=  (0.104557625144-0j)
actual force: n=  25 MOL[i].f[n]=  0.0581862274919
all forces: n= 

s=  0 force(s,n)=  (0.0581862274919-0j)
s=  1 force(s,n)=  (0.0583509027628-0j)
actual force: n=  26 MOL[i].f[n]=  0.00663776402212
all forces: n= 

s=  0 force(s,n)=  (0.00663776402212-0j)
s=  1 force(s,n)=  (0.00691013876262-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0164755069634
all forces: n= 

s=  0 force(s,n)=  (-0.0164755069634-0j)
s=  1 force(s,n)=  (-0.0162705146685-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0297534775375
all forces: n= 

s=  0 force(s,n)=  (-0.0297534775375-0j)
s=  1 force(s,n)=  (-0.0303922232111-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0414071720525
all forces: n= 

s=  0 force(s,n)=  (-0.0414071720525-0j)
s=  1 force(s,n)=  (-0.0414185369268-0j)
actual force: n=  30 MOL[i].f[n]=  0.0257745959384
all forces: n= 

s=  0 force(s,n)=  (0.0257745959384-0j)
s=  1 force(s,n)=  (0.0259983435397-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00423463969278
all forces: n= 

s=  0 force(s,n)=  (-0.00423463969278-0j)
s=  1 force(s,n)=  (-0.00481433166199-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0291732545881
all forces: n= 

s=  0 force(s,n)=  (-0.0291732545881-0j)
s=  1 force(s,n)=  (-0.0290980865784-0j)
actual force: n=  33 MOL[i].f[n]=  0.076197550763
all forces: n= 

s=  0 force(s,n)=  (0.076197550763-0j)
s=  1 force(s,n)=  (0.144082205114-0j)
actual force: n=  34 MOL[i].f[n]=  0.127628409252
all forces: n= 

s=  0 force(s,n)=  (0.127628409252-0j)
s=  1 force(s,n)=  (0.113598013217-0j)
actual force: n=  35 MOL[i].f[n]=  0.0379883780222
all forces: n= 

s=  0 force(s,n)=  (0.0379883780222-0j)
s=  1 force(s,n)=  (0.0940416930935-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0299362817833
all forces: n= 

s=  0 force(s,n)=  (-0.0299362817833-0j)
s=  1 force(s,n)=  (-0.0348194800051-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0940305179818
all forces: n= 

s=  0 force(s,n)=  (-0.0940305179818-0j)
s=  1 force(s,n)=  (-0.0901325376814-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0407353287337
all forces: n= 

s=  0 force(s,n)=  (-0.0407353287337-0j)
s=  1 force(s,n)=  (-0.0302210789172-0j)
actual force: n=  39 MOL[i].f[n]=  0.0160764227734
all forces: n= 

s=  0 force(s,n)=  (0.0160764227734-0j)
s=  1 force(s,n)=  (-0.109302825401-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0560309629865
all forces: n= 

s=  0 force(s,n)=  (-0.0560309629865-0j)
s=  1 force(s,n)=  (-0.0458746894335-0j)
actual force: n=  41 MOL[i].f[n]=  -0.00163622599746
all forces: n= 

s=  0 force(s,n)=  (-0.00163622599746-0j)
s=  1 force(s,n)=  (-0.0298268091325-0j)
actual force: n=  42 MOL[i].f[n]=  -0.029325539763
all forces: n= 

s=  0 force(s,n)=  (-0.029325539763-0j)
s=  1 force(s,n)=  (-0.00086942851645-0j)
actual force: n=  43 MOL[i].f[n]=  0.0433672701326
all forces: n= 

s=  0 force(s,n)=  (0.0433672701326-0j)
s=  1 force(s,n)=  (0.0344791970262-0j)
actual force: n=  44 MOL[i].f[n]=  0.0210132767069
all forces: n= 

s=  0 force(s,n)=  (0.0210132767069-0j)
s=  1 force(s,n)=  (0.0135601381751-0j)
actual force: n=  45 MOL[i].f[n]=  -0.103502078342
all forces: n= 

s=  0 force(s,n)=  (-0.103502078342-0j)
s=  1 force(s,n)=  (0.00187382754657-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0671252004839
all forces: n= 

s=  0 force(s,n)=  (-0.0671252004839-0j)
s=  1 force(s,n)=  (-0.0202004949582-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0864619032555
all forces: n= 

s=  0 force(s,n)=  (-0.0864619032555-0j)
s=  1 force(s,n)=  (-0.134444553797-0j)
actual force: n=  48 MOL[i].f[n]=  0.0905342928209
all forces: n= 

s=  0 force(s,n)=  (0.0905342928209-0j)
s=  1 force(s,n)=  (0.0272375248245-0j)
actual force: n=  49 MOL[i].f[n]=  1.28721696269e-05
all forces: n= 

s=  0 force(s,n)=  (1.28721696269e-05-0j)
s=  1 force(s,n)=  (0.000513271605224-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0352107252621
all forces: n= 

s=  0 force(s,n)=  (-0.0352107252621-0j)
s=  1 force(s,n)=  (-0.0370554865816-0j)
actual force: n=  51 MOL[i].f[n]=  0.258741254859
all forces: n= 

s=  0 force(s,n)=  (0.258741254859-0j)
s=  1 force(s,n)=  (0.242013488081-0j)
actual force: n=  52 MOL[i].f[n]=  0.00902678203604
all forces: n= 

s=  0 force(s,n)=  (0.00902678203604-0j)
s=  1 force(s,n)=  (-0.00775816043281-0j)
actual force: n=  53 MOL[i].f[n]=  -0.119369541496
all forces: n= 

s=  0 force(s,n)=  (-0.119369541496-0j)
s=  1 force(s,n)=  (-0.0820360776396-0j)
actual force: n=  54 MOL[i].f[n]=  -0.139334167433
all forces: n= 

s=  0 force(s,n)=  (-0.139334167433-0j)
s=  1 force(s,n)=  (-0.131699172517-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0756135031828
all forces: n= 

s=  0 force(s,n)=  (-0.0756135031828-0j)
s=  1 force(s,n)=  (-0.0731040928379-0j)
actual force: n=  56 MOL[i].f[n]=  -0.116413434165
all forces: n= 

s=  0 force(s,n)=  (-0.116413434165-0j)
s=  1 force(s,n)=  (-0.128984521396-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00493927866998
all forces: n= 

s=  0 force(s,n)=  (-0.00493927866998-0j)
s=  1 force(s,n)=  (0.000413948466459-0j)
actual force: n=  58 MOL[i].f[n]=  0.0178538575101
all forces: n= 

s=  0 force(s,n)=  (0.0178538575101-0j)
s=  1 force(s,n)=  (0.0105516028964-0j)
actual force: n=  59 MOL[i].f[n]=  -0.00190988158544
all forces: n= 

s=  0 force(s,n)=  (-0.00190988158544-0j)
s=  1 force(s,n)=  (-0.000708122779112-0j)
actual force: n=  60 MOL[i].f[n]=  -0.158954337354
all forces: n= 

s=  0 force(s,n)=  (-0.158954337354-0j)
s=  1 force(s,n)=  (-0.105575338699-0j)
actual force: n=  61 MOL[i].f[n]=  0.0270153768488
all forces: n= 

s=  0 force(s,n)=  (0.0270153768488-0j)
s=  1 force(s,n)=  (0.0344052884779-0j)
actual force: n=  62 MOL[i].f[n]=  0.205175112625
all forces: n= 

s=  0 force(s,n)=  (0.205175112625-0j)
s=  1 force(s,n)=  (0.196148242483-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0425631385618
all forces: n= 

s=  0 force(s,n)=  (-0.0425631385618-0j)
s=  1 force(s,n)=  (-0.0423488319563-0j)
actual force: n=  64 MOL[i].f[n]=  0.0015549889843
all forces: n= 

s=  0 force(s,n)=  (0.0015549889843-0j)
s=  1 force(s,n)=  (0.00373986257242-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00341599584532
all forces: n= 

s=  0 force(s,n)=  (-0.00341599584532-0j)
s=  1 force(s,n)=  (-0.00706877406429-0j)
actual force: n=  66 MOL[i].f[n]=  0.00628823111991
all forces: n= 

s=  0 force(s,n)=  (0.00628823111991-0j)
s=  1 force(s,n)=  (-0.0327331213256-0j)
actual force: n=  67 MOL[i].f[n]=  0.0543362683972
all forces: n= 

s=  0 force(s,n)=  (0.0543362683972-0j)
s=  1 force(s,n)=  (0.0392283129914-0j)
actual force: n=  68 MOL[i].f[n]=  0.132531085926
all forces: n= 

s=  0 force(s,n)=  (0.132531085926-0j)
s=  1 force(s,n)=  (0.134504224515-0j)
actual force: n=  69 MOL[i].f[n]=  0.0899684928248
all forces: n= 

s=  0 force(s,n)=  (0.0899684928248-0j)
s=  1 force(s,n)=  (0.0898700848525-0j)
actual force: n=  70 MOL[i].f[n]=  0.0274249406251
all forces: n= 

s=  0 force(s,n)=  (0.0274249406251-0j)
s=  1 force(s,n)=  (0.0271721199199-0j)
actual force: n=  71 MOL[i].f[n]=  0.000865556822327
all forces: n= 

s=  0 force(s,n)=  (0.000865556822327-0j)
s=  1 force(s,n)=  (0.0011498339178-0j)
actual force: n=  72 MOL[i].f[n]=  0.00606805341671
all forces: n= 

s=  0 force(s,n)=  (0.00606805341671-0j)
s=  1 force(s,n)=  (0.00525154683171-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0112123032563
all forces: n= 

s=  0 force(s,n)=  (-0.0112123032563-0j)
s=  1 force(s,n)=  (-0.00631062462693-0j)
actual force: n=  74 MOL[i].f[n]=  -0.000426908151729
all forces: n= 

s=  0 force(s,n)=  (-0.000426908151729-0j)
s=  1 force(s,n)=  (-0.00182357920076-0j)
actual force: n=  75 MOL[i].f[n]=  0.0113276596582
all forces: n= 

s=  0 force(s,n)=  (0.0113276596582-0j)
s=  1 force(s,n)=  (0.0112698919035-0j)
actual force: n=  76 MOL[i].f[n]=  0.00749796699705
all forces: n= 

s=  0 force(s,n)=  (0.00749796699705-0j)
s=  1 force(s,n)=  (0.00498424272947-0j)
actual force: n=  77 MOL[i].f[n]=  -0.000935236835398
all forces: n= 

s=  0 force(s,n)=  (-0.000935236835398-0j)
s=  1 force(s,n)=  (-0.000652247637565-0j)
half  4.96898172055 1.39376876378 0.0258263112659 -113.519648855
end  4.96898172055 1.65203187644 0.0258263112659 0.171528518453
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.96898172055 1.65203187644 0.0258263112659
n= 0 D(0,1,n)=  -4.29813073761
n= 1 D(0,1,n)=  -1.43129374193
n= 2 D(0,1,n)=  -0.159037854774
n= 3 D(0,1,n)=  0.523528156104
n= 4 D(0,1,n)=  1.89467106567
n= 5 D(0,1,n)=  7.26818663741
n= 6 D(0,1,n)=  -6.51657440765
n= 7 D(0,1,n)=  -0.970054199982
n= 8 D(0,1,n)=  6.78522691958
n= 9 D(0,1,n)=  0.832079562706
n= 10 D(0,1,n)=  1.93471887398
n= 11 D(0,1,n)=  -17.2591613012
n= 12 D(0,1,n)=  6.32394468984
n= 13 D(0,1,n)=  6.91337859129
n= 14 D(0,1,n)=  11.9308981209
n= 15 D(0,1,n)=  4.38727008572
n= 16 D(0,1,n)=  -2.27892200832
n= 17 D(0,1,n)=  -1.82959294171
n= 18 D(0,1,n)=  -3.11473320199
n= 19 D(0,1,n)=  -0.582258119032
n= 20 D(0,1,n)=  -2.91269200656
n= 21 D(0,1,n)=  -1.21026810551
n= 22 D(0,1,n)=  -2.69657227933
n= 23 D(0,1,n)=  -2.43730939851
n= 24 D(0,1,n)=  0.619559972602
n= 25 D(0,1,n)=  0.728946721573
n= 26 D(0,1,n)=  -0.375717716349
n= 27 D(0,1,n)=  -1.45272644467
n= 28 D(0,1,n)=  -0.320918579881
n= 29 D(0,1,n)=  -0.0680387680335
n= 30 D(0,1,n)=  0.407986562958
n= 31 D(0,1,n)=  -0.841938672169
n= 32 D(0,1,n)=  0.11134738045
n= 33 D(0,1,n)=  -2.85941517478
n= 34 D(0,1,n)=  -0.781098214218
n= 35 D(0,1,n)=  -5.07600890686
n= 36 D(0,1,n)=  -0.506073001832
n= 37 D(0,1,n)=  -0.116614606493
n= 38 D(0,1,n)=  0.147847618061
n= 39 D(0,1,n)=  6.34045763081
n= 40 D(0,1,n)=  -4.1848194062
n= 41 D(0,1,n)=  8.72493843066
n= 42 D(0,1,n)=  0.125675983371
n= 43 D(0,1,n)=  -0.883516091205
n= 44 D(0,1,n)=  -0.118593877177
n= 45 D(0,1,n)=  -2.59731038127
n= 46 D(0,1,n)=  2.34196443483
n= 47 D(0,1,n)=  -3.8370231313
n= 48 D(0,1,n)=  5.93045287095
n= 49 D(0,1,n)=  7.39664789498
n= 50 D(0,1,n)=  3.59187570408
n= 51 D(0,1,n)=  3.40316307727
n= 52 D(0,1,n)=  -1.10049669513
n= 53 D(0,1,n)=  -1.7194936332
n= 54 D(0,1,n)=  -11.6771145904
n= 55 D(0,1,n)=  -3.69577755921
n= 56 D(0,1,n)=  -0.235315339393
n= 57 D(0,1,n)=  -2.3645933145
n= 58 D(0,1,n)=  -4.57859809026
n= 59 D(0,1,n)=  -5.56303501204
n= 60 D(0,1,n)=  -1.94900991153
n= 61 D(0,1,n)=  0.0330518198164
n= 62 D(0,1,n)=  0.796160987016
n= 63 D(0,1,n)=  -0.533163686605
n= 64 D(0,1,n)=  0.394849831103
n= 65 D(0,1,n)=  0.835077796142
n= 66 D(0,1,n)=  3.76666386651
n= 67 D(0,1,n)=  3.15439452392
n= 68 D(0,1,n)=  0.521786017493
n= 69 D(0,1,n)=  6.57628211125
n= 70 D(0,1,n)=  -0.312203144733
n= 71 D(0,1,n)=  0.586431411065
n= 72 D(0,1,n)=  -0.06854531755
n= 73 D(0,1,n)=  -0.0448182663394
n= 74 D(0,1,n)=  0.00166517692454
n= 75 D(0,1,n)=  -0.0894062942495
n= 76 D(0,1,n)=  0.0272759172807
n= 77 D(0,1,n)=  0.289577687337
v=  [-0.00038635086491931855, 0.00062539653210715528, -0.00017591942886130844, 8.7250609877816875e-05, -0.0001314029154597784, -0.00044323352057666507, 0.00015864282828677455, -0.00070300601477012138, 0.00084934791949051083, 0.00043461825636420488, -7.336501363959107e-05, 0.0002121114078562396, -0.00021168711458002836, 5.3251714269669048e-05, 0.00031172639287886905, -7.4603625595736365e-05, -0.00026496646490019413, 9.0056637276954575e-05, -0.0015926037637594337, 0.00037482598032627655, 0.00026414755881808079, -0.001476793264745719, -0.00093759758027899952, -0.0018260336055813252, -0.00044422561293542396, 0.0014150525456202853, 0.00060766901149338505, -0.00090936883913666643, 0.00076145597364983054, 0.0011262108247472001, -0.001489330063212925, -0.0014282344163376313, 4.0685226839373607e-05, -8.138571940458291e-05, -0.00030943572857218928, -5.9313320730513829e-05, 0.0018813559878816566, 0.00082742576210027483, -0.00087581854564021703, 0.00040281362145580535, 0.00039516983670136548, -0.00020923341234361302, -0.0026183705300389442, 0.0024095354616869768, 0.002755300168966354, 0.00057851626484690727, 0.00080369875936301207, -0.001114424437607082, -0.0011603620672484697, -0.0003159124196273079, 0.00010606226417881798, -3.4020590272684101e-05, -0.00029550024013272417, 0.00067959770073051245, -0.00023934408762445712, 0.00041629628645306518, -0.00034731040572676098, 0.0028326614568108741, -0.00043295029100777065, 0.0024137381304686952, -1.5957309577921258e-05, -0.00031444002137365131, -0.00010155560068865184, -0.002359311290222669, -0.0019301083266260893, -0.0011490689337607287, 0.00058048597295802019, 0.00015516067154075898, -6.3287167798799357e-05, 0.0038385684531935054, 0.00091633515222338548, -0.00089634929567198012, 0.0013055931534310175, -0.0020572638688979967, 0.00040835376964043019, -6.4806570925822883e-05, -0.00057614660996309374, 0.00082515659924680741]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999698
Pold_max = 1.9999623
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999623
den_err = 1.9971928
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999858
Pold_max = 1.9999698
den_err = 1.9998852
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999996
den_err = 1.9999964
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999898
Pold_max = 1.9999858
den_err = 1.9999965
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999701
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999898
Pold_max = 1.9999898
den_err = 1.9999617
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999749
Pold_max = 1.9999997
den_err = 0.39999235
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998628
Pold_max = 1.8479243
den_err = 0.31999090
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9150533
Pold_max = 1.7295949
den_err = 0.25597030
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5805619
Pold_max = 1.5721074
den_err = 0.18792719
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5695337
Pold_max = 1.4524175
den_err = 0.13553142
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5632868
Pold_max = 1.3689492
den_err = 0.11159188
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5596073
Pold_max = 1.3830520
den_err = 0.090737339
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5574497
Pold_max = 1.4190990
den_err = 0.073390706
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5562314
Pold_max = 1.4472006
den_err = 0.059206636
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5556024
Pold_max = 1.4692505
den_err = 0.047701092
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5553442
Pold_max = 1.4866466
den_err = 0.038406829
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5553167
Pold_max = 1.5004378
den_err = 0.030915784
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5554291
Pold_max = 1.5114191
den_err = 0.024885695
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5556223
Pold_max = 1.5201986
den_err = 0.020034980
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5558577
Pold_max = 1.5272447
den_err = 0.016134323
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5561103
Pold_max = 1.5329202
den_err = 0.012998043
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5563643
Pold_max = 1.5375077
den_err = 0.010476291
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5566101
Pold_max = 1.5412282
den_err = 0.0084483877
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5568420
Pold_max = 1.5442554
den_err = 0.0068172655
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5570570
Pold_max = 1.5467264
den_err = 0.0055049127
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5572539
Pold_max = 1.5487495
den_err = 0.0045339759
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5574327
Pold_max = 1.5504110
den_err = 0.0038339452
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5575939
Pold_max = 1.5517796
den_err = 0.0032532973
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5577386
Pold_max = 1.5529102
den_err = 0.0027703584
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5578682
Pold_max = 1.5538469
den_err = 0.0023675224
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5579838
Pold_max = 1.5546253
den_err = 0.0020304775
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5580869
Pold_max = 1.5552739
den_err = 0.0017475800
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5581787
Pold_max = 1.5558158
den_err = 0.0015093464
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5582605
Pold_max = 1.5562701
den_err = 0.0013092096
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5583333
Pold_max = 1.5566518
den_err = 0.0011507573
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5583982
Pold_max = 1.5569735
den_err = 0.0010130803
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5584561
Pold_max = 1.5572455
den_err = 0.00089318384
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5585078
Pold_max = 1.5574760
den_err = 0.00078855143
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5585540
Pold_max = 1.5576720
den_err = 0.00069706032
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5585954
Pold_max = 1.5578392
den_err = 0.00061691370
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5586325
Pold_max = 1.5579821
den_err = 0.00054658544
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5586659
Pold_max = 1.5581048
den_err = 0.00048477504
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5586959
Pold_max = 1.5582103
den_err = 0.00043037081
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5587230
Pold_max = 1.5583015
den_err = 0.00038241962
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5587475
Pold_max = 1.5583804
den_err = 0.00034010198
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5587696
Pold_max = 1.5584489
den_err = 0.00030271143
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5587897
Pold_max = 1.5585086
den_err = 0.00026963738
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5588080
Pold_max = 1.5585608
den_err = 0.00024035093
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5588246
Pold_max = 1.5586066
den_err = 0.00021439284
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5588397
Pold_max = 1.5586469
den_err = 0.00019136359
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5588535
Pold_max = 1.5586824
den_err = 0.00017091493
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5588661
Pold_max = 1.5587139
den_err = 0.00015318096
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5588777
Pold_max = 1.5587418
den_err = 0.00013805162
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5588883
Pold_max = 1.5587667
den_err = 0.00012452070
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5588981
Pold_max = 1.5587889
den_err = 0.00011240138
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5589070
Pold_max = 1.5588088
den_err = 0.00010153167
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5589153
Pold_max = 1.5588266
den_err = 9.1770599e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5589229
Pold_max = 1.5588427
den_err = 8.2995120e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5589299
Pold_max = 1.5588572
den_err = 7.5354747e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5589363
Pold_max = 1.5588704
den_err = 6.8806799e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5589423
Pold_max = 1.5588823
den_err = 6.2811586e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5589478
Pold_max = 1.5588931
den_err = 5.7325707e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5589530
Pold_max = 1.5589029
den_err = 5.2308484e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5589577
Pold_max = 1.5589119
den_err = 4.7721949e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5589621
Pold_max = 1.5589201
den_err = 4.3530782e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5589661
Pold_max = 1.5589276
den_err = 3.9702223e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5589699
Pold_max = 1.5589345
den_err = 3.6205955e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5589734
Pold_max = 1.5589408
den_err = 3.3013984e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5589767
Pold_max = 1.5589467
den_err = 3.0100505e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5589797
Pold_max = 1.5589520
den_err = 2.7441766e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5589825
Pold_max = 1.5589569
den_err = 2.5015932e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5589851
Pold_max = 1.5589615
den_err = 2.2802954e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5589875
Pold_max = 1.5589657
den_err = 2.0784441e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5589897
Pold_max = 1.5589696
den_err = 1.8943536e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5589918
Pold_max = 1.5589731
den_err = 1.7264797e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5589938
Pold_max = 1.5589765
den_err = 1.5734092e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5589956
Pold_max = 1.5589795
den_err = 1.4478416e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5589973
Pold_max = 1.5589824
den_err = 1.3500618e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5589988
Pold_max = 1.5589850
den_err = 1.2587690e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5590003
Pold_max = 1.5589875
den_err = 1.1735487e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5590016
Pold_max = 1.5589897
den_err = 1.0940105e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5590029
Pold_max = 1.5589918
den_err = 1.0197872e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5590041
Pold_max = 1.5589938
den_err = 9.5053341e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7730000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.0880000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.78071
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 2.7770000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.07446
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7610000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.399
actual force: n=  0 MOL[i].f[n]=  0.202937266223
all forces: n= 

s=  0 force(s,n)=  (0.202937266223-0j)
s=  1 force(s,n)=  (0.196740919597-0j)
actual force: n=  1 MOL[i].f[n]=  0.111747586997
all forces: n= 

s=  0 force(s,n)=  (0.111747586997-0j)
s=  1 force(s,n)=  (0.111348480073-0j)
actual force: n=  2 MOL[i].f[n]=  0.14588312629
all forces: n= 

s=  0 force(s,n)=  (0.14588312629-0j)
s=  1 force(s,n)=  (0.155823115713-0j)
actual force: n=  3 MOL[i].f[n]=  0.00534732572746
all forces: n= 

s=  0 force(s,n)=  (0.00534732572746-0j)
s=  1 force(s,n)=  (0.0403000391907-0j)
actual force: n=  4 MOL[i].f[n]=  0.0328727800051
all forces: n= 

s=  0 force(s,n)=  (0.0328727800051-0j)
s=  1 force(s,n)=  (0.0623826289232-0j)
actual force: n=  5 MOL[i].f[n]=  0.156419882693
all forces: n= 

s=  0 force(s,n)=  (0.156419882693-0j)
s=  1 force(s,n)=  (0.150805389006-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0737831640861
all forces: n= 

s=  0 force(s,n)=  (-0.0737831640861-0j)
s=  1 force(s,n)=  (-0.12188449004-0j)
actual force: n=  7 MOL[i].f[n]=  0.0478032846069
all forces: n= 

s=  0 force(s,n)=  (0.0478032846069-0j)
s=  1 force(s,n)=  (0.00688100798699-0j)
actual force: n=  8 MOL[i].f[n]=  0.068764633929
all forces: n= 

s=  0 force(s,n)=  (0.068764633929-0j)
s=  1 force(s,n)=  (0.081860535639-0j)
actual force: n=  9 MOL[i].f[n]=  -0.234058764753
all forces: n= 

s=  0 force(s,n)=  (-0.234058764753-0j)
s=  1 force(s,n)=  (-0.232396536457-0j)
actual force: n=  10 MOL[i].f[n]=  -0.112510536844
all forces: n= 

s=  0 force(s,n)=  (-0.112510536844-0j)
s=  1 force(s,n)=  (-0.108707284425-0j)
actual force: n=  11 MOL[i].f[n]=  0.0322493297871
all forces: n= 

s=  0 force(s,n)=  (0.0322493297871-0j)
s=  1 force(s,n)=  (0.025238295315-0j)
actual force: n=  12 MOL[i].f[n]=  0.198225099879
all forces: n= 

s=  0 force(s,n)=  (0.198225099879-0j)
s=  1 force(s,n)=  (0.172478784163-0j)
actual force: n=  13 MOL[i].f[n]=  0.0704159523643
all forces: n= 

s=  0 force(s,n)=  (0.0704159523643-0j)
s=  1 force(s,n)=  (0.0559011879254-0j)
actual force: n=  14 MOL[i].f[n]=  -0.100127276427
all forces: n= 

s=  0 force(s,n)=  (-0.100127276427-0j)
s=  1 force(s,n)=  (-0.0987969583846-0j)
actual force: n=  15 MOL[i].f[n]=  -0.147622311859
all forces: n= 

s=  0 force(s,n)=  (-0.147622311859-0j)
s=  1 force(s,n)=  (-0.12211160306-0j)
actual force: n=  16 MOL[i].f[n]=  -0.128281677656
all forces: n= 

s=  0 force(s,n)=  (-0.128281677656-0j)
s=  1 force(s,n)=  (-0.115570177599-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0875588660788
all forces: n= 

s=  0 force(s,n)=  (-0.0875588660788-0j)
s=  1 force(s,n)=  (-0.0989636677692-0j)
actual force: n=  18 MOL[i].f[n]=  -0.11054036347
all forces: n= 

s=  0 force(s,n)=  (-0.11054036347-0j)
s=  1 force(s,n)=  (-0.110152008389-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0202464839367
all forces: n= 

s=  0 force(s,n)=  (-0.0202464839367-0j)
s=  1 force(s,n)=  (-0.0204232402962-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0484306638716
all forces: n= 

s=  0 force(s,n)=  (-0.0484306638716-0j)
s=  1 force(s,n)=  (-0.0471489075101-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0028950861723
all forces: n= 

s=  0 force(s,n)=  (-0.0028950861723-0j)
s=  1 force(s,n)=  (-0.00281747644595-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0269093015965
all forces: n= 

s=  0 force(s,n)=  (-0.0269093015965-0j)
s=  1 force(s,n)=  (-0.0293736747333-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0795001600814
all forces: n= 

s=  0 force(s,n)=  (-0.0795001600814-0j)
s=  1 force(s,n)=  (-0.0764325031911-0j)
actual force: n=  24 MOL[i].f[n]=  0.105889953023
all forces: n= 

s=  0 force(s,n)=  (0.105889953023-0j)
s=  1 force(s,n)=  (0.105760266762-0j)
actual force: n=  25 MOL[i].f[n]=  0.0555839312289
all forces: n= 

s=  0 force(s,n)=  (0.0555839312289-0j)
s=  1 force(s,n)=  (0.0556565813515-0j)
actual force: n=  26 MOL[i].f[n]=  0.00542879001328
all forces: n= 

s=  0 force(s,n)=  (0.00542879001328-0j)
s=  1 force(s,n)=  (0.00574402832664-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0197051566083
all forces: n= 

s=  0 force(s,n)=  (-0.0197051566083-0j)
s=  1 force(s,n)=  (-0.0195377981381-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0369788556053
all forces: n= 

s=  0 force(s,n)=  (-0.0369788556053-0j)
s=  1 force(s,n)=  (-0.0376464963576-0j)
actual force: n=  29 MOL[i].f[n]=  -0.054738015004
all forces: n= 

s=  0 force(s,n)=  (-0.054738015004-0j)
s=  1 force(s,n)=  (-0.0547685184525-0j)
actual force: n=  30 MOL[i].f[n]=  0.0336699820833
all forces: n= 

s=  0 force(s,n)=  (0.0336699820833-0j)
s=  1 force(s,n)=  (0.0339862956108-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00538706990924
all forces: n= 

s=  0 force(s,n)=  (-0.00538706990924-0j)
s=  1 force(s,n)=  (-0.00612867948714-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0367831537997
all forces: n= 

s=  0 force(s,n)=  (-0.0367831537997-0j)
s=  1 force(s,n)=  (-0.0366291180004-0j)
actual force: n=  33 MOL[i].f[n]=  0.0755145830608
all forces: n= 

s=  0 force(s,n)=  (0.0755145830608-0j)
s=  1 force(s,n)=  (0.138288825689-0j)
actual force: n=  34 MOL[i].f[n]=  0.139649859949
all forces: n= 

s=  0 force(s,n)=  (0.139649859949-0j)
s=  1 force(s,n)=  (0.123857178126-0j)
actual force: n=  35 MOL[i].f[n]=  0.0383513038476
all forces: n= 

s=  0 force(s,n)=  (0.0383513038476-0j)
s=  1 force(s,n)=  (0.0876846362626-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0336550955271
all forces: n= 

s=  0 force(s,n)=  (-0.0336550955271-0j)
s=  1 force(s,n)=  (-0.0375015662788-0j)
actual force: n=  37 MOL[i].f[n]=  -0.103094670847
all forces: n= 

s=  0 force(s,n)=  (-0.103094670847-0j)
s=  1 force(s,n)=  (-0.0964483737087-0j)
actual force: n=  38 MOL[i].f[n]=  -0.04162667152
all forces: n= 

s=  0 force(s,n)=  (-0.04162667152-0j)
s=  1 force(s,n)=  (-0.0298888728076-0j)
actual force: n=  39 MOL[i].f[n]=  -0.00234809247866
all forces: n= 

s=  0 force(s,n)=  (-0.00234809247866-0j)
s=  1 force(s,n)=  (-0.122054106432-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0124922496976
all forces: n= 

s=  0 force(s,n)=  (-0.0124922496976-0j)
s=  1 force(s,n)=  (-0.00402853764197-0j)
actual force: n=  41 MOL[i].f[n]=  0.00504530604141
all forces: n= 

s=  0 force(s,n)=  (0.00504530604141-0j)
s=  1 force(s,n)=  (-0.0186456132846-0j)
actual force: n=  42 MOL[i].f[n]=  -0.00080325686373
all forces: n= 

s=  0 force(s,n)=  (-0.00080325686373-0j)
s=  1 force(s,n)=  (0.0252264695582-0j)
actual force: n=  43 MOL[i].f[n]=  -0.00543350955882
all forces: n= 

s=  0 force(s,n)=  (-0.00543350955882-0j)
s=  1 force(s,n)=  (-0.0103527771658-0j)
actual force: n=  44 MOL[i].f[n]=  0.00928811771127
all forces: n= 

s=  0 force(s,n)=  (0.00928811771127-0j)
s=  1 force(s,n)=  (0.00428296477179-0j)
actual force: n=  45 MOL[i].f[n]=  -0.136092175281
all forces: n= 

s=  0 force(s,n)=  (-0.136092175281-0j)
s=  1 force(s,n)=  (-0.0336535878875-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0673506524542
all forces: n= 

s=  0 force(s,n)=  (-0.0673506524542-0j)
s=  1 force(s,n)=  (-0.0233636757857-0j)
actual force: n=  47 MOL[i].f[n]=  -0.034477314857
all forces: n= 

s=  0 force(s,n)=  (-0.034477314857-0j)
s=  1 force(s,n)=  (-0.0910692558788-0j)
actual force: n=  48 MOL[i].f[n]=  0.148803207613
all forces: n= 

s=  0 force(s,n)=  (0.148803207613-0j)
s=  1 force(s,n)=  (0.0849868967474-0j)
actual force: n=  49 MOL[i].f[n]=  0.0245735873906
all forces: n= 

s=  0 force(s,n)=  (0.0245735873906-0j)
s=  1 force(s,n)=  (0.0257708781372-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0116069351346
all forces: n= 

s=  0 force(s,n)=  (-0.0116069351346-0j)
s=  1 force(s,n)=  (-0.00756408747436-0j)
actual force: n=  51 MOL[i].f[n]=  0.236237733427
all forces: n= 

s=  0 force(s,n)=  (0.236237733427-0j)
s=  1 force(s,n)=  (0.218699065588-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0017571246803
all forces: n= 

s=  0 force(s,n)=  (-0.0017571246803-0j)
s=  1 force(s,n)=  (-0.0195036326388-0j)
actual force: n=  53 MOL[i].f[n]=  -0.181515547914
all forces: n= 

s=  0 force(s,n)=  (-0.181515547914-0j)
s=  1 force(s,n)=  (-0.136636619949-0j)
actual force: n=  54 MOL[i].f[n]=  -0.110001931399
all forces: n= 

s=  0 force(s,n)=  (-0.110001931399-0j)
s=  1 force(s,n)=  (-0.102679893787-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0634554220577
all forces: n= 

s=  0 force(s,n)=  (-0.0634554220577-0j)
s=  1 force(s,n)=  (-0.0596469545307-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0908421921999
all forces: n= 

s=  0 force(s,n)=  (-0.0908421921999-0j)
s=  1 force(s,n)=  (-0.108330881728-0j)
actual force: n=  57 MOL[i].f[n]=  -0.019780533161
all forces: n= 

s=  0 force(s,n)=  (-0.019780533161-0j)
s=  1 force(s,n)=  (-0.0135580311136-0j)
actual force: n=  58 MOL[i].f[n]=  -3.14037306235e-05
all forces: n= 

s=  0 force(s,n)=  (-3.14037306235e-05-0j)
s=  1 force(s,n)=  (-0.00835472241129-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0416964238879
all forces: n= 

s=  0 force(s,n)=  (-0.0416964238879-0j)
s=  1 force(s,n)=  (-0.0396663905024-0j)
actual force: n=  60 MOL[i].f[n]=  -0.159943476229
all forces: n= 

s=  0 force(s,n)=  (-0.159943476229-0j)
s=  1 force(s,n)=  (-0.105457409772-0j)
actual force: n=  61 MOL[i].f[n]=  0.0334841724069
all forces: n= 

s=  0 force(s,n)=  (0.0334841724069-0j)
s=  1 force(s,n)=  (0.0404344852869-0j)
actual force: n=  62 MOL[i].f[n]=  0.223808457496
all forces: n= 

s=  0 force(s,n)=  (0.223808457496-0j)
s=  1 force(s,n)=  (0.211204289648-0j)
actual force: n=  63 MOL[i].f[n]=  -0.00867324527171
all forces: n= 

s=  0 force(s,n)=  (-0.00867324527171-0j)
s=  1 force(s,n)=  (-0.00871815775583-0j)
actual force: n=  64 MOL[i].f[n]=  0.0046552264381
all forces: n= 

s=  0 force(s,n)=  (0.0046552264381-0j)
s=  1 force(s,n)=  (0.00723929156002-0j)
actual force: n=  65 MOL[i].f[n]=  0.00577917493651
all forces: n= 

s=  0 force(s,n)=  (0.00577917493651-0j)
s=  1 force(s,n)=  (0.00172019984906-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0185864334868
all forces: n= 

s=  0 force(s,n)=  (-0.0185864334868-0j)
s=  1 force(s,n)=  (-0.0552525260235-0j)
actual force: n=  67 MOL[i].f[n]=  0.0498612091392
all forces: n= 

s=  0 force(s,n)=  (0.0498612091392-0j)
s=  1 force(s,n)=  (0.0351446954176-0j)
actual force: n=  68 MOL[i].f[n]=  0.133516852996
all forces: n= 

s=  0 force(s,n)=  (0.133516852996-0j)
s=  1 force(s,n)=  (0.136765094065-0j)
actual force: n=  69 MOL[i].f[n]=  0.0469549094945
all forces: n= 

s=  0 force(s,n)=  (0.0469549094945-0j)
s=  1 force(s,n)=  (0.0471170014953-0j)
actual force: n=  70 MOL[i].f[n]=  0.0160092866405
all forces: n= 

s=  0 force(s,n)=  (0.0160092866405-0j)
s=  1 force(s,n)=  (0.0158499776728-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00183306868543
all forces: n= 

s=  0 force(s,n)=  (-0.00183306868543-0j)
s=  1 force(s,n)=  (-0.00139492685997-0j)
actual force: n=  72 MOL[i].f[n]=  0.00412490248609
all forces: n= 

s=  0 force(s,n)=  (0.00412490248609-0j)
s=  1 force(s,n)=  (0.00336993793178-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0109898984612
all forces: n= 

s=  0 force(s,n)=  (-0.0109898984612-0j)
s=  1 force(s,n)=  (-0.00621609774162-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00154738099838
all forces: n= 

s=  0 force(s,n)=  (-0.00154738099838-0j)
s=  1 force(s,n)=  (-0.00309572758043-0j)
actual force: n=  75 MOL[i].f[n]=  0.0207841236303
all forces: n= 

s=  0 force(s,n)=  (0.0207841236303-0j)
s=  1 force(s,n)=  (0.0208206892469-0j)
actual force: n=  76 MOL[i].f[n]=  0.00826197986756
all forces: n= 

s=  0 force(s,n)=  (0.00826197986756-0j)
s=  1 force(s,n)=  (0.00529793206232-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0122513052804
all forces: n= 

s=  0 force(s,n)=  (-0.0122513052804-0j)
s=  1 force(s,n)=  (-0.0120964992229-0j)
half  4.97072673275 1.9102949891 0.00534732572746 -113.519913287
end  4.97072673275 1.96376824637 0.00534732572746 0.171437114172
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.97072673275 1.96376824637 0.00534732572746
n= 0 D(0,1,n)=  5.89996018059
n= 1 D(0,1,n)=  -2.22023448923
n= 2 D(0,1,n)=  -7.08479342674
n= 3 D(0,1,n)=  -4.01751608212
n= 4 D(0,1,n)=  3.27797895372
n= 5 D(0,1,n)=  5.86713183526
n= 6 D(0,1,n)=  -3.3519050795
n= 7 D(0,1,n)=  -2.75782180689
n= 8 D(0,1,n)=  7.1301102091
n= 9 D(0,1,n)=  -6.63483346287
n= 10 D(0,1,n)=  0.561448763423
n= 11 D(0,1,n)=  -15.2013135229
n= 12 D(0,1,n)=  3.96982422064
n= 13 D(0,1,n)=  -6.64426959776
n= 14 D(0,1,n)=  11.9882869742
n= 15 D(0,1,n)=  2.80273268722
n= 16 D(0,1,n)=  7.07870705617
n= 17 D(0,1,n)=  -0.914775484132
n= 18 D(0,1,n)=  -2.9227079311
n= 19 D(0,1,n)=  -1.6988116539
n= 20 D(0,1,n)=  0.355299863252
n= 21 D(0,1,n)=  -0.383172754251
n= 22 D(0,1,n)=  0.124351292957
n= 23 D(0,1,n)=  0.634184660238
n= 24 D(0,1,n)=  0.602022665068
n= 25 D(0,1,n)=  0.720756357975
n= 26 D(0,1,n)=  -0.252313038478
n= 27 D(0,1,n)=  2.28786075421
n= 28 D(0,1,n)=  0.734467699427
n= 29 D(0,1,n)=  0.932409654849
n= 30 D(0,1,n)=  -0.122550448731
n= 31 D(0,1,n)=  1.44458345673
n= 32 D(0,1,n)=  -2.31475918225
n= 33 D(0,1,n)=  -8.22152737349
n= 34 D(0,1,n)=  -1.30031733137
n= 35 D(0,1,n)=  -0.582235887671
n= 36 D(0,1,n)=  -0.353925955892
n= 37 D(0,1,n)=  -0.0117895899903
n= 38 D(0,1,n)=  0.0335297061892
n= 39 D(0,1,n)=  9.71688564839
n= 40 D(0,1,n)=  -1.84609094354
n= 41 D(0,1,n)=  2.81703235819
n= 42 D(0,1,n)=  0.0477609429655
n= 43 D(0,1,n)=  -0.703814729328
n= 44 D(0,1,n)=  -0.128567948754
n= 45 D(0,1,n)=  -2.28023368437
n= 46 D(0,1,n)=  1.36705651486
n= 47 D(0,1,n)=  -3.63294350964
n= 48 D(0,1,n)=  4.65590363667
n= 49 D(0,1,n)=  7.71523154102
n= 50 D(0,1,n)=  3.62356755118
n= 51 D(0,1,n)=  -0.734813532085
n= 52 D(0,1,n)=  -0.705525732647
n= 53 D(0,1,n)=  -2.7705026592
n= 54 D(0,1,n)=  -5.85975938659
n= 55 D(0,1,n)=  2.49701714703
n= 56 D(0,1,n)=  -1.50094808772
n= 57 D(0,1,n)=  0.566186992969
n= 58 D(0,1,n)=  -3.71702456629
n= 59 D(0,1,n)=  -4.10055457758
n= 60 D(0,1,n)=  -1.05539878773
n= 61 D(0,1,n)=  0.93048057458
n= 62 D(0,1,n)=  6.62437291754
n= 63 D(0,1,n)=  -0.260465583773
n= 64 D(0,1,n)=  0.114698833195
n= 65 D(0,1,n)=  -0.460179890002
n= 66 D(0,1,n)=  2.05072674904
n= 67 D(0,1,n)=  -2.57948530706
n= 68 D(0,1,n)=  -1.01523925305
n= 69 D(0,1,n)=  3.68932552562
n= 70 D(0,1,n)=  -2.31713322682
n= 71 D(0,1,n)=  0.226658186352
n= 72 D(0,1,n)=  -0.100471360569
n= 73 D(0,1,n)=  -0.101042543784
n= 74 D(0,1,n)=  -0.182259972442
n= 75 D(0,1,n)=  0.0100914197089
n= 76 D(0,1,n)=  0.0365833275184
n= 77 D(0,1,n)=  -0.0911974757654
v=  [-0.00020097216324301931, 0.00072747547984589012, -4.265842140111364e-05, 9.2135273593085441e-05, -0.00010137435840245502, -0.00030034741932180435, 9.1243540721673959e-05, -0.00065933877217234666, 0.00091216289081762041, 0.00022081075450200698, -0.0001761408991787344, 0.0002415704569364191, -3.0612872578348116e-05, 0.00011757512844358064, 0.00022026234168756617, -0.00020945334058531284, -0.000382148938554893, 1.007355079896692e-05, -0.0027958426663335502, 0.00015444171209928368, -0.00026302330455155008, -0.0015083064622733572, -0.0012305070434427486, -0.0026913979156647249, 0.00070839327548874085, 0.002020087180146356, 0.00066676173683663715, -0.0011238607248884383, 0.0003589387732343432, 0.00053038404225031984, -0.0011228301620022382, -0.0014868730156889865, -0.00035970174694811971, -2.2234327605652076e-05, -0.00020004647889747639, -2.9272328541455455e-05, 0.0015150181277843683, -0.00029476630165559408, -0.001328927518554796, 0.00040097433515432694, 0.00038538452204607744, -0.00020528136940959647, -0.0026271140322028405, 0.0023503913637897343, 0.0028564019223082343, 0.00045419907445896197, 0.00074217542882162792, -0.0011459187017430763, -0.0010244336301215801, -0.00029346499136155628, 9.5459585795809709e-05, 0.00018177735125239362, -0.00029710533464286223, 0.00051378726466474577, -0.0003398284176053698, 0.00035833116267711086, -0.00043029273795614122, 0.0026173490924777934, -0.00043329212261738293, 0.0019598698985841098, -0.00016206213555113752, -0.00028385297088742581, 0.00010288847233390657, -0.002453720117866032, -0.0018794358901081519, -0.0010861622461934919, 0.00056350767728713771, 0.00020070778265673548, 5.867752267413983e-05, 0.0043496756360995974, 0.0010905972577892229, -0.0009163023651585794, 0.0013504929799267155, -0.0021768896141803706, 0.00039151042883802555, 0.0001614299396374464, -0.00048621443245932871, 0.0006918003603312347]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999693
Pold_max = 1.9999215
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999215
den_err = 1.9981906
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999859
Pold_max = 1.9999693
den_err = 1.9998818
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999964
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999901
Pold_max = 1.9999859
den_err = 1.9999965
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999998
den_err = 1.9999711
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999901
Pold_max = 1.9999901
den_err = 1.9999628
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999754
Pold_max = 1.9999997
den_err = 0.39999255
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998666
Pold_max = 1.8511455
den_err = 0.31999111
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9169338
Pold_max = 1.7329908
den_err = 0.25597113
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5801021
Pold_max = 1.5759046
den_err = 0.18829762
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5695278
Pold_max = 1.4555537
den_err = 0.13549879
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5635676
Pold_max = 1.3712554
den_err = 0.11160509
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5600763
Pold_max = 1.3841381
den_err = 0.090773523
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5580460
Pold_max = 1.4200240
den_err = 0.073439178
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5569161
Pold_max = 1.4480345
den_err = 0.059259861
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5563502
Pold_max = 1.4700368
den_err = 0.047754308
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5561381
Pold_max = 1.4874127
den_err = 0.038457314
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5561450
Pold_max = 1.5012002
den_err = 0.030962160
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5562838
Pold_max = 1.5121878
den_err = 0.024927414
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5564976
Pold_max = 1.5209792
den_err = 0.020071982
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5567495
Pold_max = 1.5280401
den_err = 0.016166822
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5570155
Pold_max = 1.5337316
den_err = 0.013026389
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5572807
Pold_max = 1.5383352
den_err = 0.010500894
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5575358
Pold_max = 1.5420713
den_err = 0.0084696653
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5577756
Pold_max = 1.5451131
den_err = 0.0068356203
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5579974
Pold_max = 1.5475977
den_err = 0.0055207171
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5582003
Pold_max = 1.5496333
den_err = 0.0044622530
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5583843
Pold_max = 1.5513061
den_err = 0.0037077045
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5585501
Pold_max = 1.5526849
den_err = 0.0031468958
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5586989
Pold_max = 1.5538248
den_err = 0.0026805278
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5588320
Pold_max = 1.5547699
den_err = 0.0022915553
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5589509
Pold_max = 1.5555557
den_err = 0.0019661288
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5590569
Pold_max = 1.5562109
den_err = 0.0016929851
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5591513
Pold_max = 1.5567589
den_err = 0.0014629545
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5592354
Pold_max = 1.5572185
den_err = 0.0012685623
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5593103
Pold_max = 1.5576051
den_err = 0.0011113513
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5593771
Pold_max = 1.5579311
den_err = 0.00097784431
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5594367
Pold_max = 1.5582070
den_err = 0.00086166000
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5594900
Pold_max = 1.5584410
den_err = 0.00076033384
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5595376
Pold_max = 1.5586402
den_err = 0.00067178913
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5595803
Pold_max = 1.5588101
den_err = 0.00059426975
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5596186
Pold_max = 1.5589556
den_err = 0.00052628549
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5596530
Pold_max = 1.5590806
den_err = 0.00046656759
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5596840
Pold_max = 1.5591882
den_err = 0.00041403245
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5597119
Pold_max = 1.5592811
den_err = 0.00036775174
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5597372
Pold_max = 1.5593617
den_err = 0.00032692793
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5597601
Pold_max = 1.5594318
den_err = 0.00029087396
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5597808
Pold_max = 1.5594928
den_err = 0.00025899648
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5597996
Pold_max = 1.5595463
den_err = 0.00023078179
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5598168
Pold_max = 1.5595932
den_err = 0.00020656761
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5598324
Pold_max = 1.5596345
den_err = 0.00018575642
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5598466
Pold_max = 1.5596709
den_err = 0.00016722629
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5598597
Pold_max = 1.5597032
den_err = 0.00015069584
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5598716
Pold_max = 1.5597319
den_err = 0.00013592343
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5598825
Pold_max = 1.5597575
den_err = 0.00012270077
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5598926
Pold_max = 1.5597803
den_err = 0.00011084774
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5599018
Pold_max = 1.5598007
den_err = 0.00010020804
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5599103
Pold_max = 1.5598191
den_err = 9.0645602e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5599181
Pold_max = 1.5598356
den_err = 8.2041621e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5599253
Pold_max = 1.5598506
den_err = 7.4292028e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5599320
Pold_max = 1.5598641
den_err = 6.7447700e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5599381
Pold_max = 1.5598763
den_err = 6.1641780e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5599438
Pold_max = 1.5598875
den_err = 5.6321431e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5599490
Pold_max = 1.5598976
den_err = 5.1448834e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5599539
Pold_max = 1.5599068
den_err = 4.6988541e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5599584
Pold_max = 1.5599153
den_err = 4.2907451e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5599626
Pold_max = 1.5599230
den_err = 3.9174758e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5599664
Pold_max = 1.5599301
den_err = 3.5761868e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5599700
Pold_max = 1.5599366
den_err = 3.2642306e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5599733
Pold_max = 1.5599426
den_err = 2.9791605e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5599764
Pold_max = 1.5599480
den_err = 2.7187194e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5599793
Pold_max = 1.5599531
den_err = 2.4808278e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5599819
Pold_max = 1.5599578
den_err = 2.2635725e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5599844
Pold_max = 1.5599621
den_err = 2.0651952e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5599867
Pold_max = 1.5599660
den_err = 1.8840814e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5599888
Pold_max = 1.5599697
den_err = 1.7187496e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5599908
Pold_max = 1.5599731
den_err = 1.5678419e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5599926
Pold_max = 1.5599762
den_err = 1.4301139e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5599943
Pold_max = 1.5599792
den_err = 1.3044261e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5599959
Pold_max = 1.5599819
den_err = 1.1897352e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5599974
Pold_max = 1.5599843
den_err = 1.0850870e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5599988
Pold_max = 1.5599867
den_err = 1.0054663e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5600000
Pold_max = 1.5599888
den_err = 9.3531850e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1360000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.54800
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7600000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.84019
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.8870000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.493
actual force: n=  0 MOL[i].f[n]=  0.19039647574
all forces: n= 

s=  0 force(s,n)=  (0.19039647574-0j)
s=  1 force(s,n)=  (0.184427547775-0j)
actual force: n=  1 MOL[i].f[n]=  0.0979307474366
all forces: n= 

s=  0 force(s,n)=  (0.0979307474366-0j)
s=  1 force(s,n)=  (0.0987474879782-0j)
actual force: n=  2 MOL[i].f[n]=  0.12123958791
all forces: n= 

s=  0 force(s,n)=  (0.12123958791-0j)
s=  1 force(s,n)=  (0.132350739155-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0160632396136
all forces: n= 

s=  0 force(s,n)=  (-0.0160632396136-0j)
s=  1 force(s,n)=  (0.0175023217014-0j)
actual force: n=  4 MOL[i].f[n]=  0.0192357036575
all forces: n= 

s=  0 force(s,n)=  (0.0192357036575-0j)
s=  1 force(s,n)=  (0.0465570218292-0j)
actual force: n=  5 MOL[i].f[n]=  0.141024484108
all forces: n= 

s=  0 force(s,n)=  (0.141024484108-0j)
s=  1 force(s,n)=  (0.134705186396-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0651823319212
all forces: n= 

s=  0 force(s,n)=  (-0.0651823319212-0j)
s=  1 force(s,n)=  (-0.109358947298-0j)
actual force: n=  7 MOL[i].f[n]=  0.04524155172
all forces: n= 

s=  0 force(s,n)=  (0.04524155172-0j)
s=  1 force(s,n)=  (0.00640238545784-0j)
actual force: n=  8 MOL[i].f[n]=  0.0485901789654
all forces: n= 

s=  0 force(s,n)=  (0.0485901789654-0j)
s=  1 force(s,n)=  (0.063236820915-0j)
actual force: n=  9 MOL[i].f[n]=  -0.229026849965
all forces: n= 

s=  0 force(s,n)=  (-0.229026849965-0j)
s=  1 force(s,n)=  (-0.227280371554-0j)
actual force: n=  10 MOL[i].f[n]=  -0.100323242262
all forces: n= 

s=  0 force(s,n)=  (-0.100323242262-0j)
s=  1 force(s,n)=  (-0.0971583694592-0j)
actual force: n=  11 MOL[i].f[n]=  0.0480641568793
all forces: n= 

s=  0 force(s,n)=  (0.0480641568793-0j)
s=  1 force(s,n)=  (0.0388787028563-0j)
actual force: n=  12 MOL[i].f[n]=  0.198333640888
all forces: n= 

s=  0 force(s,n)=  (0.198333640888-0j)
s=  1 force(s,n)=  (0.172950052788-0j)
actual force: n=  13 MOL[i].f[n]=  0.0671928623376
all forces: n= 

s=  0 force(s,n)=  (0.0671928623376-0j)
s=  1 force(s,n)=  (0.0538376141518-0j)
actual force: n=  14 MOL[i].f[n]=  -0.103740361392
all forces: n= 

s=  0 force(s,n)=  (-0.103740361392-0j)
s=  1 force(s,n)=  (-0.101442495744-0j)
actual force: n=  15 MOL[i].f[n]=  -0.143305718351
all forces: n= 

s=  0 force(s,n)=  (-0.143305718351-0j)
s=  1 force(s,n)=  (-0.119091513894-0j)
actual force: n=  16 MOL[i].f[n]=  -0.121641550194
all forces: n= 

s=  0 force(s,n)=  (-0.121641550194-0j)
s=  1 force(s,n)=  (-0.110188652473-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0775700297939
all forces: n= 

s=  0 force(s,n)=  (-0.0775700297939-0j)
s=  1 force(s,n)=  (-0.0897499207309-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0892772326261
all forces: n= 

s=  0 force(s,n)=  (-0.0892772326261-0j)
s=  1 force(s,n)=  (-0.0889420862945-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0138216367494
all forces: n= 

s=  0 force(s,n)=  (-0.0138216367494-0j)
s=  1 force(s,n)=  (-0.0140155587193-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0438805241643
all forces: n= 

s=  0 force(s,n)=  (-0.0438805241643-0j)
s=  1 force(s,n)=  (-0.0427260972187-0j)
actual force: n=  21 MOL[i].f[n]=  0.00670220597011
all forces: n= 

s=  0 force(s,n)=  (0.00670220597011-0j)
s=  1 force(s,n)=  (0.00668094700917-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0113537743805
all forces: n= 

s=  0 force(s,n)=  (-0.0113537743805-0j)
s=  1 force(s,n)=  (-0.0135767842229-0j)
actual force: n=  23 MOL[i].f[n]=  -0.050683018654
all forces: n= 

s=  0 force(s,n)=  (-0.050683018654-0j)
s=  1 force(s,n)=  (-0.0480302487251-0j)
actual force: n=  24 MOL[i].f[n]=  0.0960967636906
all forces: n= 

s=  0 force(s,n)=  (0.0960967636906-0j)
s=  1 force(s,n)=  (0.0959616668913-0j)
actual force: n=  25 MOL[i].f[n]=  0.0475651460554
all forces: n= 

s=  0 force(s,n)=  (0.0475651460554-0j)
s=  1 force(s,n)=  (0.0476083511844-0j)
actual force: n=  26 MOL[i].f[n]=  0.00344241199421
all forces: n= 

s=  0 force(s,n)=  (0.00344241199421-0j)
s=  1 force(s,n)=  (0.0037685981467-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0200166274431
all forces: n= 

s=  0 force(s,n)=  (-0.0200166274431-0j)
s=  1 force(s,n)=  (-0.0198899128074-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0377821431432
all forces: n= 

s=  0 force(s,n)=  (-0.0377821431432-0j)
s=  1 force(s,n)=  (-0.038440840092-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0570418385206
all forces: n= 

s=  0 force(s,n)=  (-0.0570418385206-0j)
s=  1 force(s,n)=  (-0.0570702244376-0j)
actual force: n=  30 MOL[i].f[n]=  0.0355040477117
all forces: n= 

s=  0 force(s,n)=  (0.0355040477117-0j)
s=  1 force(s,n)=  (0.0358850001361-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00480563222934
all forces: n= 

s=  0 force(s,n)=  (-0.00480563222934-0j)
s=  1 force(s,n)=  (-0.00563924667427-0j)
actual force: n=  32 MOL[i].f[n]=  -0.037135070047
all forces: n= 

s=  0 force(s,n)=  (-0.037135070047-0j)
s=  1 force(s,n)=  (-0.0369307518919-0j)
actual force: n=  33 MOL[i].f[n]=  0.0707701353187
all forces: n= 

s=  0 force(s,n)=  (0.0707701353187-0j)
s=  1 force(s,n)=  (0.128740214575-0j)
actual force: n=  34 MOL[i].f[n]=  0.139897824269
all forces: n= 

s=  0 force(s,n)=  (0.139897824269-0j)
s=  1 force(s,n)=  (0.124082063018-0j)
actual force: n=  35 MOL[i].f[n]=  0.0359229893343
all forces: n= 

s=  0 force(s,n)=  (0.0359229893343-0j)
s=  1 force(s,n)=  (0.0817492312313-0j)
actual force: n=  36 MOL[i].f[n]=  -0.036430594276
all forces: n= 

s=  0 force(s,n)=  (-0.036430594276-0j)
s=  1 force(s,n)=  (-0.0396847889208-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0998731795983
all forces: n= 

s=  0 force(s,n)=  (-0.0998731795983-0j)
s=  1 force(s,n)=  (-0.092029444542-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0391296237977
all forces: n= 

s=  0 force(s,n)=  (-0.0391296237977-0j)
s=  1 force(s,n)=  (-0.0275076939647-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0229988845242
all forces: n= 

s=  0 force(s,n)=  (-0.0229988845242-0j)
s=  1 force(s,n)=  (-0.139103801797-0j)
actual force: n=  40 MOL[i].f[n]=  0.0407958298556
all forces: n= 

s=  0 force(s,n)=  (0.0407958298556-0j)
s=  1 force(s,n)=  (0.0482078446558-0j)
actual force: n=  41 MOL[i].f[n]=  0.0119423323495
all forces: n= 

s=  0 force(s,n)=  (0.0119423323495-0j)
s=  1 force(s,n)=  (-0.00685539856371-0j)
actual force: n=  42 MOL[i].f[n]=  0.0306896475761
all forces: n= 

s=  0 force(s,n)=  (0.0306896475761-0j)
s=  1 force(s,n)=  (0.0556058500731-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0644139548258
all forces: n= 

s=  0 force(s,n)=  (-0.0644139548258-0j)
s=  1 force(s,n)=  (-0.0676291590284-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00163450584284
all forces: n= 

s=  0 force(s,n)=  (-0.00163450584284-0j)
s=  1 force(s,n)=  (-0.00497977780464-0j)
actual force: n=  45 MOL[i].f[n]=  -0.162092530487
all forces: n= 

s=  0 force(s,n)=  (-0.162092530487-0j)
s=  1 force(s,n)=  (-0.0598053390313-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0665195374071
all forces: n= 

s=  0 force(s,n)=  (-0.0665195374071-0j)
s=  1 force(s,n)=  (-0.0235346343475-0j)
actual force: n=  47 MOL[i].f[n]=  0.0166785880994
all forces: n= 

s=  0 force(s,n)=  (0.0166785880994-0j)
s=  1 force(s,n)=  (-0.0498445819741-0j)
actual force: n=  48 MOL[i].f[n]=  0.195084695203
all forces: n= 

s=  0 force(s,n)=  (0.195084695203-0j)
s=  1 force(s,n)=  (0.127402543805-0j)
actual force: n=  49 MOL[i].f[n]=  0.0474420071165
all forces: n= 

s=  0 force(s,n)=  (0.0474420071165-0j)
s=  1 force(s,n)=  (0.0486572381229-0j)
actual force: n=  50 MOL[i].f[n]=  0.00953816690625
all forces: n= 

s=  0 force(s,n)=  (0.00953816690625-0j)
s=  1 force(s,n)=  (0.0185332458854-0j)
actual force: n=  51 MOL[i].f[n]=  0.194746106413
all forces: n= 

s=  0 force(s,n)=  (0.194746106413-0j)
s=  1 force(s,n)=  (0.176456925388-0j)
actual force: n=  52 MOL[i].f[n]=  -0.00774353875325
all forces: n= 

s=  0 force(s,n)=  (-0.00774353875325-0j)
s=  1 force(s,n)=  (-0.0269560204236-0j)
actual force: n=  53 MOL[i].f[n]=  -0.22995086526
all forces: n= 

s=  0 force(s,n)=  (-0.22995086526-0j)
s=  1 force(s,n)=  (-0.175742674515-0j)
actual force: n=  54 MOL[i].f[n]=  -0.059191906748
all forces: n= 

s=  0 force(s,n)=  (-0.059191906748-0j)
s=  1 force(s,n)=  (-0.0522311650343-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0444267320966
all forces: n= 

s=  0 force(s,n)=  (-0.0444267320966-0j)
s=  1 force(s,n)=  (-0.0395596074223-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0590076950502
all forces: n= 

s=  0 force(s,n)=  (-0.0590076950502-0j)
s=  1 force(s,n)=  (-0.0819706958123-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0311239159414
all forces: n= 

s=  0 force(s,n)=  (-0.0311239159414-0j)
s=  1 force(s,n)=  (-0.0240595046596-0j)
actual force: n=  58 MOL[i].f[n]=  -0.017304816856
all forces: n= 

s=  0 force(s,n)=  (-0.017304816856-0j)
s=  1 force(s,n)=  (-0.0267264279981-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0778749952951
all forces: n= 

s=  0 force(s,n)=  (-0.0778749952951-0j)
s=  1 force(s,n)=  (-0.0750140025352-0j)
actual force: n=  60 MOL[i].f[n]=  -0.14846526627
all forces: n= 

s=  0 force(s,n)=  (-0.14846526627-0j)
s=  1 force(s,n)=  (-0.089570734515-0j)
actual force: n=  61 MOL[i].f[n]=  0.0358440914148
all forces: n= 

s=  0 force(s,n)=  (0.0358440914148-0j)
s=  1 force(s,n)=  (0.0434868860353-0j)
actual force: n=  62 MOL[i].f[n]=  0.228536461251
all forces: n= 

s=  0 force(s,n)=  (0.228536461251-0j)
s=  1 force(s,n)=  (0.212607427987-0j)
actual force: n=  63 MOL[i].f[n]=  0.0332329598625
all forces: n= 

s=  0 force(s,n)=  (0.0332329598625-0j)
s=  1 force(s,n)=  (0.0331151300922-0j)
actual force: n=  64 MOL[i].f[n]=  0.00711421095146
all forces: n= 

s=  0 force(s,n)=  (0.00711421095146-0j)
s=  1 force(s,n)=  (0.0101608885984-0j)
actual force: n=  65 MOL[i].f[n]=  0.0154186973971
all forces: n= 

s=  0 force(s,n)=  (0.0154186973971-0j)
s=  1 force(s,n)=  (0.0110457392344-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0434070690774
all forces: n= 

s=  0 force(s,n)=  (-0.0434070690774-0j)
s=  1 force(s,n)=  (-0.0805195668076-0j)
actual force: n=  67 MOL[i].f[n]=  0.0439304036495
all forces: n= 

s=  0 force(s,n)=  (0.0439304036495-0j)
s=  1 force(s,n)=  (0.0288121519424-0j)
actual force: n=  68 MOL[i].f[n]=  0.125528550766
all forces: n= 

s=  0 force(s,n)=  (0.125528550766-0j)
s=  1 force(s,n)=  (0.130231554966-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0140671277481
all forces: n= 

s=  0 force(s,n)=  (-0.0140671277481-0j)
s=  1 force(s,n)=  (-0.0137614604233-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00126520426251
all forces: n= 

s=  0 force(s,n)=  (-0.00126520426251-0j)
s=  1 force(s,n)=  (-0.00137485573523-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0075879699934
all forces: n= 

s=  0 force(s,n)=  (-0.0075879699934-0j)
s=  1 force(s,n)=  (-0.00699520139012-0j)
actual force: n=  72 MOL[i].f[n]=  0.00255059314556
all forces: n= 

s=  0 force(s,n)=  (0.00255059314556-0j)
s=  1 force(s,n)=  (0.00193371174448-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00997269826849
all forces: n= 

s=  0 force(s,n)=  (-0.00997269826849-0j)
s=  1 force(s,n)=  (-0.00521282337402-0j)
actual force: n=  74 MOL[i].f[n]=  -0.000879866174747
all forces: n= 

s=  0 force(s,n)=  (-0.000879866174747-0j)
s=  1 force(s,n)=  (-0.00253589270161-0j)
actual force: n=  75 MOL[i].f[n]=  0.0265420234739
all forces: n= 

s=  0 force(s,n)=  (0.0265420234739-0j)
s=  1 force(s,n)=  (0.0266372810588-0j)
actual force: n=  76 MOL[i].f[n]=  0.00905726256255
all forces: n= 

s=  0 force(s,n)=  (0.00905726256255-0j)
s=  1 force(s,n)=  (0.0054824915378-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0198102419734
all forces: n= 

s=  0 force(s,n)=  (-0.0198102419734-0j)
s=  1 force(s,n)=  (-0.0197115887624-0j)
half  4.97256943822 2.01724150365 -0.0160632396136 -113.522788408
end  4.97256943822 1.85660910751 -0.0160632396136 0.173995794465
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.97256943822 1.85660910751 -0.0160632396136
n= 0 D(0,1,n)=  10.3047589229
n= 1 D(0,1,n)=  1.16927273718
n= 2 D(0,1,n)=  -7.99571675241
n= 3 D(0,1,n)=  -10.15911872
n= 4 D(0,1,n)=  1.66609681628
n= 5 D(0,1,n)=  9.03039815957
n= 6 D(0,1,n)=  1.90598192582
n= 7 D(0,1,n)=  -3.14386402122
n= 8 D(0,1,n)=  -0.479924268328
n= 9 D(0,1,n)=  8.37071888352
n= 10 D(0,1,n)=  -8.27022474497
n= 11 D(0,1,n)=  6.72508126238
n= 12 D(0,1,n)=  -13.3981545554
n= 13 D(0,1,n)=  9.98463010766
n= 14 D(0,1,n)=  -5.02861192541
n= 15 D(0,1,n)=  3.5306006032
n= 16 D(0,1,n)=  -2.96137373993
n= 17 D(0,1,n)=  0.220888395995
n= 18 D(0,1,n)=  -3.5369899057
n= 19 D(0,1,n)=  -1.8341451963
n= 20 D(0,1,n)=  -0.241515509712
n= 21 D(0,1,n)=  -0.232098492009
n= 22 D(0,1,n)=  0.314343307896
n= 23 D(0,1,n)=  0.992528667412
n= 24 D(0,1,n)=  -0.344054506372
n= 25 D(0,1,n)=  0.25122868299
n= 26 D(0,1,n)=  0.00981141947828
n= 27 D(0,1,n)=  0.795623762162
n= 28 D(0,1,n)=  -2.04764638883
n= 29 D(0,1,n)=  -1.76119013626
n= 30 D(0,1,n)=  1.63671626212
n= 31 D(0,1,n)=  1.68616152252
n= 32 D(0,1,n)=  0.882275816107
n= 33 D(0,1,n)=  -13.5116117018
n= 34 D(0,1,n)=  2.82056146788
n= 35 D(0,1,n)=  -3.44986145365
n= 36 D(0,1,n)=  -0.160386749957
n= 37 D(0,1,n)=  -0.0508987019532
n= 38 D(0,1,n)=  -0.0636008202837
n= 39 D(0,1,n)=  8.15367032079
n= 40 D(0,1,n)=  0.0349025809577
n= 41 D(0,1,n)=  5.59866981556
n= 42 D(0,1,n)=  -0.204140854675
n= 43 D(0,1,n)=  -0.523359518028
n= 44 D(0,1,n)=  -0.0568356998058
n= 45 D(0,1,n)=  3.8781917011
n= 46 D(0,1,n)=  0.60895920652
n= 47 D(0,1,n)=  0.297520039367
n= 48 D(0,1,n)=  4.69200695529
n= 49 D(0,1,n)=  6.85169443208
n= 50 D(0,1,n)=  0.12258607103
n= 51 D(0,1,n)=  0.608581310438
n= 52 D(0,1,n)=  -1.91078096667
n= 53 D(0,1,n)=  -7.87067990518
n= 54 D(0,1,n)=  -6.40298600918
n= 55 D(0,1,n)=  3.80296334531
n= 56 D(0,1,n)=  -0.0226827270195
n= 57 D(0,1,n)=  2.27262893794
n= 58 D(0,1,n)=  -3.62781378447
n= 59 D(0,1,n)=  -2.69478510492
n= 60 D(0,1,n)=  -1.7291261125
n= 61 D(0,1,n)=  0.843027464831
n= 62 D(0,1,n)=  9.74123654068
n= 63 D(0,1,n)=  -0.777325274041
n= 64 D(0,1,n)=  0.104405448384
n= 65 D(0,1,n)=  -0.103732349488
n= 66 D(0,1,n)=  -2.03513179208
n= 67 D(0,1,n)=  -4.09979271
n= 68 D(0,1,n)=  -4.29058472048
n= 69 D(0,1,n)=  6.48114585797
n= 70 D(0,1,n)=  -1.40893117216
n= 71 D(0,1,n)=  0.825573326861
n= 72 D(0,1,n)=  -0.105819374699
n= 73 D(0,1,n)=  -0.149424790108
n= 74 D(0,1,n)=  -0.293828611335
n= 75 D(0,1,n)=  -0.0336813947916
n= 76 D(0,1,n)=  -0.109991385858
n= 77 D(0,1,n)=  -0.093019530159
v=  [-2.7049196144196264e-05, 0.00081693305041364986, 6.8091259112426443e-05, 7.7461859686919386e-05, -8.3802968799014259e-05, -0.00017152467397271254, 3.1700923002111053e-05, -0.0006180116158753928, 0.00095654894399783529, 1.1599795441782565e-05, -0.00026778396082338435, 0.00028547600058185081, 0.00015056051923274027, 0.00017895432120535858, 0.00012549781733847099, -0.00034035994293187536, -0.00049326580271985923, -6.0784954786525395e-05, -0.0037676310342886288, 3.9923150465202625e-06, -0.00074066560716638038, -0.0014353525230684063, -0.001354093601301048, -0.0032430858044139011, 0.0017544126737797786, 0.0025378368269160243, 0.00070423261082412712, -0.0013417429905318247, -5.2322263236071034e-05, -9.0520006078613328e-05, -0.00073636633951728746, -0.0015391826288318859, -0.00076391935151918079, 3.320068682766023e-05, -9.0462996081966301e-05, -1.1334614435257627e-06, 0.0011184687868856106, -0.0013818922278231232, -0.0017548559678422964, 0.00038295905950443636, 0.00041734033796589598, -0.00019592681097640026, -0.0022930552620790269, 0.0016492413595569008, 0.0028386102220202061, 0.00030613113498005536, 0.00068141130348312485, -0.0011306831806128569, -0.00084622807829424595, -0.00025012776775616648, 0.00010417249018424772, 0.00035967360971287331, -0.00030417888592879777, 0.00030373223808140986, -0.00039389891449786746, 0.00031774832607412226, -0.00048419496153933602, 0.0022785632835168436, -0.0006216561571602341, 0.001112195610792619, -0.00029768187073979732, -0.00025111018661268003, 0.00031165147215551632, -0.0020919772313859092, -0.0018019972504186464, -0.0009183287421885947, 0.0005238562802869415, 0.0002408372342070509, 0.00017334507584131875, 0.0041965540538766825, 0.0010768254287435353, -0.00099889790221856646, 0.0013782563488992086, -0.0022854430705249551, 0.000381933029440379, 0.0004503415570256077, -0.0003876255521266685, 0.00047616461368222266]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999693
Pold_max = 1.9999137
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999137
den_err = 1.9982279
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999860
Pold_max = 1.9999693
den_err = 1.9998822
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999964
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999904
Pold_max = 1.9999860
den_err = 1.9999965
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999998
den_err = 1.9999721
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999904
Pold_max = 1.9999904
den_err = 1.9999638
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999699
Pold_max = 1.9999997
den_err = 0.39999275
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998726
Pold_max = 1.8537639
den_err = 0.31999011
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9167941
Pold_max = 1.7015702
den_err = 0.25597262
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5779548
Pold_max = 1.5640850
den_err = 0.18840474
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5675135
Pold_max = 1.4495597
den_err = 0.13525424
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5615208
Pold_max = 1.3687656
den_err = 0.11097995
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5579715
Pold_max = 1.3873129
den_err = 0.090127931
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5558842
Pold_max = 1.4221545
den_err = 0.072859918
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5547039
Pold_max = 1.4493179
den_err = 0.058765898
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5540946
Pold_max = 1.4706311
den_err = 0.047342776
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5538449
Pold_max = 1.4874457
den_err = 0.038118503
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5538191
Pold_max = 1.5007755
den_err = 0.030684981
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5539288
Pold_max = 1.5113894
den_err = 0.024701413
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5541163
Pold_max = 1.5198753
den_err = 0.019888001
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5543439
Pold_max = 1.5266860
den_err = 0.016017117
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5545875
Pold_max = 1.5321721
den_err = 0.012904534
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5548316
Pold_max = 1.5366064
den_err = 0.010401617
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5550668
Pold_max = 1.5402027
den_err = 0.0083886701
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5552877
Pold_max = 1.5431284
den_err = 0.0067694204
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5554915
Pold_max = 1.5455161
den_err = 0.0054664902
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5556772
Pold_max = 1.5474704
den_err = 0.0044177185
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5558448
Pold_max = 1.5490746
den_err = 0.0035731818
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5559951
Pold_max = 1.5503952
den_err = 0.0029214113
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5561291
Pold_max = 1.5514851
den_err = 0.0024944566
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5562482
Pold_max = 1.5523871
den_err = 0.0021378276
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5563537
Pold_max = 1.5531355
den_err = 0.0018389723
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5564471
Pold_max = 1.5537580
den_err = 0.0015876836
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5565296
Pold_max = 1.5542772
den_err = 0.0013756515
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5566025
Pold_max = 1.5547112
den_err = 0.0011961013
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5566668
Pold_max = 1.5550748
den_err = 0.0010435015
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5567237
Pold_max = 1.5553804
den_err = 0.00091332789
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5567739
Pold_max = 1.5556377
den_err = 0.00080187338
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5568184
Pold_max = 1.5558549
den_err = 0.00070609407
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5568579
Pold_max = 1.5560387
den_err = 0.00062348507
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5568929
Pold_max = 1.5561946
den_err = 0.00055198013
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5569240
Pold_max = 1.5563273
den_err = 0.00048987044
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5569517
Pold_max = 1.5564404
den_err = 0.00043573893
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5569764
Pold_max = 1.5565371
den_err = 0.00038840705
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5569985
Pold_max = 1.5566200
den_err = 0.00034689164
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5570184
Pold_max = 1.5566913
den_err = 0.00031036995
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5570362
Pold_max = 1.5567527
den_err = 0.00027815112
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5570522
Pold_max = 1.5568059
den_err = 0.00024965314
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5570667
Pold_max = 1.5568519
den_err = 0.00022438391
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5570797
Pold_max = 1.5568920
den_err = 0.00020192589
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5570916
Pold_max = 1.5569269
den_err = 0.00018192352
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5571023
Pold_max = 1.5569575
den_err = 0.00016407293
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5571121
Pold_max = 1.5569843
den_err = 0.00014811345
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5571210
Pold_max = 1.5570079
den_err = 0.00013382070
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5571292
Pold_max = 1.5570287
den_err = 0.00012100083
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5571366
Pold_max = 1.5570472
den_err = 0.00010948580
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5571434
Pold_max = 1.5570636
den_err = 9.9481486e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5571497
Pold_max = 1.5570782
den_err = 9.0491687e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5571554
Pold_max = 1.5570912
den_err = 8.2345627e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5571607
Pold_max = 1.5571029
den_err = 7.4957718e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5571656
Pold_max = 1.5571134
den_err = 6.8252288e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5571701
Pold_max = 1.5571229
den_err = 6.2162213e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5571742
Pold_max = 1.5571314
den_err = 5.6627776e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5571780
Pold_max = 1.5571391
den_err = 5.1595697e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5571816
Pold_max = 1.5571461
den_err = 4.7018328e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5571849
Pold_max = 1.5571525
den_err = 4.2852954e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5571879
Pold_max = 1.5571583
den_err = 3.9061206e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5571907
Pold_max = 1.5571636
den_err = 3.5608553e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5571933
Pold_max = 1.5571685
den_err = 3.2463870e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5571957
Pold_max = 1.5571729
den_err = 2.9599054e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5571980
Pold_max = 1.5571770
den_err = 2.6988703e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5572001
Pold_max = 1.5571808
den_err = 2.4609825e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5572020
Pold_max = 1.5571842
den_err = 2.2441592e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5572038
Pold_max = 1.5571874
den_err = 2.0465114e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5572055
Pold_max = 1.5571903
den_err = 1.8663249e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5572071
Pold_max = 1.5571930
den_err = 1.7020430e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5572085
Pold_max = 1.5571955
den_err = 1.5522507e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5572099
Pold_max = 1.5571978
den_err = 1.4156617e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5572111
Pold_max = 1.5572000
den_err = 1.2917485e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5572123
Pold_max = 1.5572019
den_err = 1.1793423e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5572134
Pold_max = 1.5572038
den_err = 1.0766625e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5572144
Pold_max = 1.5572055
den_err = 9.8287607e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7870000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1050000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -514.28605
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7920000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -514.57050
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7930000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.477
actual force: n=  0 MOL[i].f[n]=  0.158793004415
all forces: n= 

s=  0 force(s,n)=  (0.158793004415-0j)
s=  1 force(s,n)=  (0.153693126646-0j)
actual force: n=  1 MOL[i].f[n]=  0.0764924918112
all forces: n= 

s=  0 force(s,n)=  (0.0764924918112-0j)
s=  1 force(s,n)=  (0.0780739494514-0j)
actual force: n=  2 MOL[i].f[n]=  0.0872787555114
all forces: n= 

s=  0 force(s,n)=  (0.0872787555114-0j)
s=  1 force(s,n)=  (0.0968983123421-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0370793427641
all forces: n= 

s=  0 force(s,n)=  (-0.0370793427641-0j)
s=  1 force(s,n)=  (-0.0119238487573-0j)
actual force: n=  4 MOL[i].f[n]=  -0.00104424186271
all forces: n= 

s=  0 force(s,n)=  (-0.00104424186271-0j)
s=  1 force(s,n)=  (0.018996080435-0j)
actual force: n=  5 MOL[i].f[n]=  0.110713890721
all forces: n= 

s=  0 force(s,n)=  (0.110713890721-0j)
s=  1 force(s,n)=  (0.104892554769-0j)
actual force: n=  6 MOL[i].f[n]=  -0.054426841977
all forces: n= 

s=  0 force(s,n)=  (-0.054426841977-0j)
s=  1 force(s,n)=  (-0.0874036528799-0j)
actual force: n=  7 MOL[i].f[n]=  0.0406601672028
all forces: n= 

s=  0 force(s,n)=  (0.0406601672028-0j)
s=  1 force(s,n)=  (0.00996767728433-0j)
actual force: n=  8 MOL[i].f[n]=  0.023684142601
all forces: n= 

s=  0 force(s,n)=  (0.023684142601-0j)
s=  1 force(s,n)=  (0.0367094836704-0j)
actual force: n=  9 MOL[i].f[n]=  -0.205804943384
all forces: n= 

s=  0 force(s,n)=  (-0.205804943384-0j)
s=  1 force(s,n)=  (-0.204075085537-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0830529603104
all forces: n= 

s=  0 force(s,n)=  (-0.0830529603104-0j)
s=  1 force(s,n)=  (-0.080989719146-0j)
actual force: n=  11 MOL[i].f[n]=  0.0601008254345
all forces: n= 

s=  0 force(s,n)=  (0.0601008254345-0j)
s=  1 force(s,n)=  (0.050262537718-0j)
actual force: n=  12 MOL[i].f[n]=  0.186106891989
all forces: n= 

s=  0 force(s,n)=  (0.186106891989-0j)
s=  1 force(s,n)=  (0.166073266441-0j)
actual force: n=  13 MOL[i].f[n]=  0.0572491933356
all forces: n= 

s=  0 force(s,n)=  (0.0572491933356-0j)
s=  1 force(s,n)=  (0.0477451989447-0j)
actual force: n=  14 MOL[i].f[n]=  -0.111454011563
all forces: n= 

s=  0 force(s,n)=  (-0.111454011563-0j)
s=  1 force(s,n)=  (-0.108606776619-0j)
actual force: n=  15 MOL[i].f[n]=  -0.128243117295
all forces: n= 

s=  0 force(s,n)=  (-0.128243117295-0j)
s=  1 force(s,n)=  (-0.109993352986-0j)
actual force: n=  16 MOL[i].f[n]=  -0.111572274608
all forces: n= 

s=  0 force(s,n)=  (-0.111572274608-0j)
s=  1 force(s,n)=  (-0.10342316343-0j)
actual force: n=  17 MOL[i].f[n]=  -0.068355094273
all forces: n= 

s=  0 force(s,n)=  (-0.068355094273-0j)
s=  1 force(s,n)=  (-0.0787354643007-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0523095229892
all forces: n= 

s=  0 force(s,n)=  (-0.0523095229892-0j)
s=  1 force(s,n)=  (-0.0521672514009-0j)
actual force: n=  19 MOL[i].f[n]=  -0.00281950556593
all forces: n= 

s=  0 force(s,n)=  (-0.00281950556593-0j)
s=  1 force(s,n)=  (-0.00308391520456-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0342960035913
all forces: n= 

s=  0 force(s,n)=  (-0.0342960035913-0j)
s=  1 force(s,n)=  (-0.0333092129143-0j)
actual force: n=  21 MOL[i].f[n]=  0.0184421160884
all forces: n= 

s=  0 force(s,n)=  (0.0184421160884-0j)
s=  1 force(s,n)=  (0.0180668055302-0j)
actual force: n=  22 MOL[i].f[n]=  0.0104192694177
all forces: n= 

s=  0 force(s,n)=  (0.0104192694177-0j)
s=  1 force(s,n)=  (0.00873267444197-0j)
actual force: n=  23 MOL[i].f[n]=  -0.00941235362368
all forces: n= 

s=  0 force(s,n)=  (-0.00941235362368-0j)
s=  1 force(s,n)=  (-0.00749613294683-0j)
actual force: n=  24 MOL[i].f[n]=  0.0734775867625
all forces: n= 

s=  0 force(s,n)=  (0.0734775867625-0j)
s=  1 force(s,n)=  (0.0735056382124-0j)
actual force: n=  25 MOL[i].f[n]=  0.0338714561392
all forces: n= 

s=  0 force(s,n)=  (0.0338714561392-0j)
s=  1 force(s,n)=  (0.033974596802-0j)
actual force: n=  26 MOL[i].f[n]=  0.000670144519593
all forces: n= 

s=  0 force(s,n)=  (0.000670144519593-0j)
s=  1 force(s,n)=  (0.000978575817924-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0168245372174
all forces: n= 

s=  0 force(s,n)=  (-0.0168245372174-0j)
s=  1 force(s,n)=  (-0.0167052689747-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0319021094477
all forces: n= 

s=  0 force(s,n)=  (-0.0319021094477-0j)
s=  1 force(s,n)=  (-0.0325110659056-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0477624574563
all forces: n= 

s=  0 force(s,n)=  (-0.0477624574563-0j)
s=  1 force(s,n)=  (-0.0477305493336-0j)
actual force: n=  30 MOL[i].f[n]=  0.0313038875422
all forces: n= 

s=  0 force(s,n)=  (0.0313038875422-0j)
s=  1 force(s,n)=  (0.0316466111034-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00216243781926
all forces: n= 

s=  0 force(s,n)=  (-0.00216243781926-0j)
s=  1 force(s,n)=  (-0.00289281058978-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0299795486293
all forces: n= 

s=  0 force(s,n)=  (-0.0299795486293-0j)
s=  1 force(s,n)=  (-0.0297950532116-0j)
actual force: n=  33 MOL[i].f[n]=  0.0615958905676
all forces: n= 

s=  0 force(s,n)=  (0.0615958905676-0j)
s=  1 force(s,n)=  (0.11532563665-0j)
actual force: n=  34 MOL[i].f[n]=  0.127716986029
all forces: n= 

s=  0 force(s,n)=  (0.127716986029-0j)
s=  1 force(s,n)=  (0.11425759646-0j)
actual force: n=  35 MOL[i].f[n]=  0.0310538382885
all forces: n= 

s=  0 force(s,n)=  (0.0310538382885-0j)
s=  1 force(s,n)=  (0.0769180168523-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0377955767951
all forces: n= 

s=  0 force(s,n)=  (-0.0377955767951-0j)
s=  1 force(s,n)=  (-0.040846070484-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0839975964118
all forces: n= 

s=  0 force(s,n)=  (-0.0839975964118-0j)
s=  1 force(s,n)=  (-0.0775595331102-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0334319950728
all forces: n= 

s=  0 force(s,n)=  (-0.0334319950728-0j)
s=  1 force(s,n)=  (-0.0236296652599-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0378029132103
all forces: n= 

s=  0 force(s,n)=  (-0.0378029132103-0j)
s=  1 force(s,n)=  (-0.152131308356-0j)
actual force: n=  40 MOL[i].f[n]=  0.0879961954847
all forces: n= 

s=  0 force(s,n)=  (0.0879961954847-0j)
s=  1 force(s,n)=  (0.0946371111796-0j)
actual force: n=  41 MOL[i].f[n]=  0.0167340694965
all forces: n= 

s=  0 force(s,n)=  (0.0167340694965-0j)
s=  1 force(s,n)=  (0.00317109863155-0j)
actual force: n=  42 MOL[i].f[n]=  0.0561573327868
all forces: n= 

s=  0 force(s,n)=  (0.0561573327868-0j)
s=  1 force(s,n)=  (0.0809301850569-0j)
actual force: n=  43 MOL[i].f[n]=  -0.116961459205
all forces: n= 

s=  0 force(s,n)=  (-0.116961459205-0j)
s=  1 force(s,n)=  (-0.120669191179-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00876773777819
all forces: n= 

s=  0 force(s,n)=  (-0.00876773777819-0j)
s=  1 force(s,n)=  (-0.0111993125251-0j)
actual force: n=  45 MOL[i].f[n]=  -0.180598363636
all forces: n= 

s=  0 force(s,n)=  (-0.180598363636-0j)
s=  1 force(s,n)=  (-0.075141867653-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0649777371333
all forces: n= 

s=  0 force(s,n)=  (-0.0649777371333-0j)
s=  1 force(s,n)=  (-0.0201056245585-0j)
actual force: n=  47 MOL[i].f[n]=  0.0638176049191
all forces: n= 

s=  0 force(s,n)=  (0.0638176049191-0j)
s=  1 force(s,n)=  (-0.0158978670874-0j)
actual force: n=  48 MOL[i].f[n]=  0.227449825546
all forces: n= 

s=  0 force(s,n)=  (0.227449825546-0j)
s=  1 force(s,n)=  (0.150922894309-0j)
actual force: n=  49 MOL[i].f[n]=  0.0631859552709
all forces: n= 

s=  0 force(s,n)=  (0.0631859552709-0j)
s=  1 force(s,n)=  (0.0630107804434-0j)
actual force: n=  50 MOL[i].f[n]=  0.0185539069229
all forces: n= 

s=  0 force(s,n)=  (0.0185539069229-0j)
s=  1 force(s,n)=  (0.0320652331142-0j)
actual force: n=  51 MOL[i].f[n]=  0.140107681391
all forces: n= 

s=  0 force(s,n)=  (0.140107681391-0j)
s=  1 force(s,n)=  (0.120966098411-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0082846314279
all forces: n= 

s=  0 force(s,n)=  (-0.0082846314279-0j)
s=  1 force(s,n)=  (-0.0293698965127-0j)
actual force: n=  53 MOL[i].f[n]=  -0.261687817629
all forces: n= 

s=  0 force(s,n)=  (-0.261687817629-0j)
s=  1 force(s,n)=  (-0.19360675699-0j)
actual force: n=  54 MOL[i].f[n]=  0.00740422124816
all forces: n= 

s=  0 force(s,n)=  (0.00740422124816-0j)
s=  1 force(s,n)=  (0.0143215926854-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0202990352281
all forces: n= 

s=  0 force(s,n)=  (-0.0202990352281-0j)
s=  1 force(s,n)=  (-0.0149715703673-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0234059410789
all forces: n= 

s=  0 force(s,n)=  (-0.0234059410789-0j)
s=  1 force(s,n)=  (-0.0543124959095-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0372793041848
all forces: n= 

s=  0 force(s,n)=  (-0.0372793041848-0j)
s=  1 force(s,n)=  (-0.029513719474-0j)
actual force: n=  58 MOL[i].f[n]=  -0.028490273513
all forces: n= 

s=  0 force(s,n)=  (-0.028490273513-0j)
s=  1 force(s,n)=  (-0.0391640947459-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0996907498453
all forces: n= 

s=  0 force(s,n)=  (-0.0996907498453-0j)
s=  1 force(s,n)=  (-0.0960494180317-0j)
actual force: n=  60 MOL[i].f[n]=  -0.124205451053
all forces: n= 

s=  0 force(s,n)=  (-0.124205451053-0j)
s=  1 force(s,n)=  (-0.0557811185759-0j)
actual force: n=  61 MOL[i].f[n]=  0.0340723429458
all forces: n= 

s=  0 force(s,n)=  (0.0340723429458-0j)
s=  1 force(s,n)=  (0.0438633141496-0j)
actual force: n=  62 MOL[i].f[n]=  0.219426574823
all forces: n= 

s=  0 force(s,n)=  (0.219426574823-0j)
s=  1 force(s,n)=  (0.199757798135-0j)
actual force: n=  63 MOL[i].f[n]=  0.0762345711077
all forces: n= 

s=  0 force(s,n)=  (0.0762345711077-0j)
s=  1 force(s,n)=  (0.0762492689268-0j)
actual force: n=  64 MOL[i].f[n]=  0.00840979624954
all forces: n= 

s=  0 force(s,n)=  (0.00840979624954-0j)
s=  1 force(s,n)=  (0.0119756807561-0j)
actual force: n=  65 MOL[i].f[n]=  0.0242331284802
all forces: n= 

s=  0 force(s,n)=  (0.0242331284802-0j)
s=  1 force(s,n)=  (0.0196868249505-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0668697162262
all forces: n= 

s=  0 force(s,n)=  (-0.0668697162262-0j)
s=  1 force(s,n)=  (-0.108203350306-0j)
actual force: n=  67 MOL[i].f[n]=  0.0370377271629
all forces: n= 

s=  0 force(s,n)=  (0.0370377271629-0j)
s=  1 force(s,n)=  (0.0206672308847-0j)
actual force: n=  68 MOL[i].f[n]=  0.109716135627
all forces: n= 

s=  0 force(s,n)=  (0.109716135627-0j)
s=  1 force(s,n)=  (0.117507061731-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0872090104472
all forces: n= 

s=  0 force(s,n)=  (-0.0872090104472-0j)
s=  1 force(s,n)=  (-0.0868543725598-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0229643362456
all forces: n= 

s=  0 force(s,n)=  (-0.0229643362456-0j)
s=  1 force(s,n)=  (-0.0230380917416-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0161931151262
all forces: n= 

s=  0 force(s,n)=  (-0.0161931151262-0j)
s=  1 force(s,n)=  (-0.015473823009-0j)
actual force: n=  72 MOL[i].f[n]=  0.0013665829996
all forces: n= 

s=  0 force(s,n)=  (0.0013665829996-0j)
s=  1 force(s,n)=  (0.000983284862091-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00832656716728
all forces: n= 

s=  0 force(s,n)=  (-0.00832656716728-0j)
s=  1 force(s,n)=  (-0.00366363857303-0j)
actual force: n=  74 MOL[i].f[n]=  0.00135082605862
all forces: n= 

s=  0 force(s,n)=  (0.00135082605862-0j)
s=  1 force(s,n)=  (-0.000276893706754-0j)
actual force: n=  75 MOL[i].f[n]=  0.0280090487359
all forces: n= 

s=  0 force(s,n)=  (0.0280090487359-0j)
s=  1 force(s,n)=  (0.0280558591086-0j)
actual force: n=  76 MOL[i].f[n]=  0.00974358489748
all forces: n= 

s=  0 force(s,n)=  (0.00974358489748-0j)
s=  1 force(s,n)=  (0.00554042383134-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0228970177358
all forces: n= 

s=  0 force(s,n)=  (-0.0228970177358-0j)
s=  1 force(s,n)=  (-0.0227280758879-0j)
half  4.97411867541 1.69597671138 -0.0370793427641 -113.524197793
end  4.97411867541 1.32518328374 -0.0370793427641 0.175349763933
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.97411867541 1.32518328374 -0.0370793427641
n= 0 D(0,1,n)=  6.38097978873
n= 1 D(0,1,n)=  0.622940856328
n= 2 D(0,1,n)=  9.7382923656
n= 3 D(0,1,n)=  -4.11141482231
n= 4 D(0,1,n)=  -0.879585199325
n= 5 D(0,1,n)=  -5.24602677715
n= 6 D(0,1,n)=  2.97154860624
n= 7 D(0,1,n)=  -5.07778262644
n= 8 D(0,1,n)=  -0.716955712247
n= 9 D(0,1,n)=  7.1466670909
n= 10 D(0,1,n)=  -5.4559356732
n= 11 D(0,1,n)=  -1.91406449431
n= 12 D(0,1,n)=  -11.6097186956
n= 13 D(0,1,n)=  10.3753595733
n= 14 D(0,1,n)=  -0.293383257281
n= 15 D(0,1,n)=  7.28635382824
n= 16 D(0,1,n)=  -0.12590544812
n= 17 D(0,1,n)=  -9.67259250651
n= 18 D(0,1,n)=  -1.89709271812
n= 19 D(0,1,n)=  -0.476433372507
n= 20 D(0,1,n)=  -3.58497225109
n= 21 D(0,1,n)=  1.37944268444
n= 22 D(0,1,n)=  3.3792133348
n= 23 D(0,1,n)=  2.71408537015
n= 24 D(0,1,n)=  -0.436702231027
n= 25 D(0,1,n)=  -0.700289608066
n= 26 D(0,1,n)=  -0.0409715860072
n= 27 D(0,1,n)=  -1.2664589156
n= 28 D(0,1,n)=  2.31320389587
n= 29 D(0,1,n)=  2.46110111679
n= 30 D(0,1,n)=  -1.19028428956
n= 31 D(0,1,n)=  -0.984041120339
n= 32 D(0,1,n)=  0.356658419795
n= 33 D(0,1,n)=  -15.0474886538
n= 34 D(0,1,n)=  -0.296424088303
n= 35 D(0,1,n)=  -0.818123069501
n= 36 D(0,1,n)=  -0.108334652047
n= 37 D(0,1,n)=  0.0638729977722
n= 38 D(0,1,n)=  -0.00851633017257
n= 39 D(0,1,n)=  12.9229605928
n= 40 D(0,1,n)=  -3.14199729536
n= 41 D(0,1,n)=  4.10346883523
n= 42 D(0,1,n)=  -0.0869217084587
n= 43 D(0,1,n)=  -0.77398681745
n= 44 D(0,1,n)=  0.0499039240975
n= 45 D(0,1,n)=  -3.03963864181
n= 46 D(0,1,n)=  2.74224502716
n= 47 D(0,1,n)=  -2.10538666571
n= 48 D(0,1,n)=  -1.9162605796
n= 49 D(0,1,n)=  3.53211555647
n= 50 D(0,1,n)=  -11.1277847647
n= 51 D(0,1,n)=  3.8542206333
n= 52 D(0,1,n)=  -1.68015969729
n= 53 D(0,1,n)=  -4.81863004789
n= 54 D(0,1,n)=  -5.48717021318
n= 55 D(0,1,n)=  -1.57793090384
n= 56 D(0,1,n)=  7.72473400318
n= 57 D(0,1,n)=  -4.3530130922
n= 58 D(0,1,n)=  2.74874402084
n= 59 D(0,1,n)=  11.0425505323
n= 60 D(0,1,n)=  -2.60380918836
n= 61 D(0,1,n)=  -0.217470192812
n= 62 D(0,1,n)=  8.50052987077
n= 63 D(0,1,n)=  0.8351549253
n= 64 D(0,1,n)=  0.194873458464
n= 65 D(0,1,n)=  -0.0616544268172
n= 66 D(0,1,n)=  1.13302127361
n= 67 D(0,1,n)=  -2.82753842152
n= 68 D(0,1,n)=  -4.30689457488
n= 69 D(0,1,n)=  9.42393782295
n= 70 D(0,1,n)=  -1.57249368283
n= 71 D(0,1,n)=  -1.50924252027
n= 72 D(0,1,n)=  -0.131479742812
n= 73 D(0,1,n)=  -0.168234576979
n= 74 D(0,1,n)=  -0.37569817859
n= 75 D(0,1,n)=  -0.0484991020554
n= 76 D(0,1,n)=  -0.0163599965839
n= 77 D(0,1,n)=  -0.0904272748166
v=  [0.00011800469928694091, 0.00088680724889803541, 0.00014781847078603429, 4.3590700640801562e-05, -8.4756860631441343e-05, -7.0389984906776761e-05, -1.8016792673373868e-05, -0.00058086945294851899, 0.00097818388413184096, -0.000176398465859065, -0.00034365100209800422, 0.00034037677458005204, 0.00032056504650345612, 0.00023125019238800858, 2.3687044261748555e-05, -0.00045750719255020078, -0.00059518460647082648, -0.00012322582070099127, -0.0043370235264051362, -2.6698182763024316e-05, -0.0011139797923960153, -0.0012346089138858297, -0.0012406791895311028, -0.0033455398735816083, 0.00255422088938924, 0.0029065297860679409, 0.00071152717663708451, -0.0015248791505935633, -0.00039957875811791912, -0.00061041740002456223, -0.00039562152820905915, -0.0015627209023353112, -0.0010902486493427983, 8.1449415860980674e-05, 9.5791040496214724e-06, 2.3191346838672178e-05, 0.00070706152425859838, -0.0022962114190445697, -0.0021187653652738427, 0.00035334762764842212, 0.00048626871212826558, -0.00018281883287392763, -0.001681779115044536, 0.00037610842060452354, 0.0027431728374206106, 0.00014115852645553258, 0.00062205557857456558, -0.0010723872108081857, -0.00063845769614147849, -0.00019240879592665946, 0.00012112107355879083, 0.00048765887606856933, -0.00031174671339860327, 6.4686207850667013e-05, -0.00038713532224369986, 0.00029920560661254793, -0.00050557577073952773, 0.001872775681161225, -0.00093177460041189003, 2.7055444115218801e-05, -0.0004111408015998922, -0.00021998585535549307, 0.0005120927923278752, -0.0012621590654398978, -0.0017104560821746958, -0.00065454959398353091, 0.00046277227434665338, 0.00027467037832236115, 0.00027356833770940923, 0.0032472784161735224, 0.00082685716488906037, -0.0011751609925694407, 0.0013931316919602557, -0.0023760782849031551, 0.00039663685719447601, 0.00075522183790354476, -0.00028156600942992886, 0.00022692911609794726]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999734
Pold_max = 1.9999883
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999883
den_err = 1.9997986
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999866
Pold_max = 1.9999734
den_err = 1.9998996
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999964
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999907
Pold_max = 1.9999866
den_err = 1.9999966
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999998
den_err = 1.9999729
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999907
Pold_max = 1.9999907
den_err = 1.9999647
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999705
Pold_max = 1.9999997
den_err = 0.39999293
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998746
Pold_max = 1.8558755
den_err = 0.31999031
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9222033
Pold_max = 1.7048130
den_err = 0.25597307
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5718645
Pold_max = 1.5669969
den_err = 0.18933172
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5615227
Pold_max = 1.4521819
den_err = 0.13520357
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5555424
Pold_max = 1.3710802
den_err = 0.11076937
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5519723
Pold_max = 1.3841289
den_err = 0.089914728
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5498530
Pold_max = 1.4184116
den_err = 0.072678333
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5486390
Pold_max = 1.4451237
den_err = 0.058619655
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5479982
Pold_max = 1.4660696
den_err = 0.047227461
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5477210
Pold_max = 1.4825835
den_err = 0.038028210
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5476719
Pold_max = 1.4956664
den_err = 0.030614287
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5477623
Pold_max = 1.5060773
den_err = 0.024645850
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5479341
Pold_max = 1.5143962
den_err = 0.019844049
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5481490
Pold_max = 1.5210695
den_err = 0.015982059
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5483824
Pold_max = 1.5264424
den_err = 0.012876298
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5486184
Pold_max = 1.5307837
den_err = 0.010378626
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5488471
Pold_max = 1.5343034
den_err = 0.0083697293
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5490630
Pold_max = 1.5371664
den_err = 0.0067536242
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5492628
Pold_max = 1.5395026
den_err = 0.0054531520
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5494454
Pold_max = 1.5414147
den_err = 0.0044063170
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5496106
Pold_max = 1.5429843
den_err = 0.0035633207
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5497589
Pold_max = 1.5442765
den_err = 0.0028841677
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5498915
Pold_max = 1.5453433
den_err = 0.0023805473
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5500094
Pold_max = 1.5462264
den_err = 0.0020393187
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5501141
Pold_max = 1.5469594
den_err = 0.0017535818
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5502067
Pold_max = 1.5475694
den_err = 0.0015134969
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5502887
Pold_max = 1.5480784
den_err = 0.0013110583
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5503612
Pold_max = 1.5485040
den_err = 0.0011397443
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5504252
Pold_max = 1.5488610
den_err = 0.00099423359
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5504819
Pold_max = 1.5491610
den_err = 0.00087017716
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5505320
Pold_max = 1.5494139
den_err = 0.00076401418
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5505763
Pold_max = 1.5496275
den_err = 0.00067282316
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5506157
Pold_max = 1.5498084
den_err = 0.00059420183
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5506507
Pold_max = 1.5499620
den_err = 0.00052617024
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5506818
Pold_max = 1.5500927
den_err = 0.00046709229
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5507095
Pold_max = 1.5502043
den_err = 0.00041561234
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5507342
Pold_max = 1.5502998
den_err = 0.00037060390
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5507564
Pold_max = 1.5503817
den_err = 0.00033112804
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5507762
Pold_max = 1.5504522
den_err = 0.00029639965
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5507941
Pold_max = 1.5505131
den_err = 0.00026576006
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5508102
Pold_max = 1.5505657
den_err = 0.00023865480
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5508247
Pold_max = 1.5506114
den_err = 0.00021461541
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5508378
Pold_max = 1.5506511
den_err = 0.00019324474
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5508497
Pold_max = 1.5506858
den_err = 0.00017420481
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5508605
Pold_max = 1.5507162
den_err = 0.00015720696
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5508704
Pold_max = 1.5507429
den_err = 0.00014200373
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5508794
Pold_max = 1.5507665
den_err = 0.00012850852
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5508876
Pold_max = 1.5507872
den_err = 0.00011679043
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5508951
Pold_max = 1.5508057
den_err = 0.00010620218
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5509020
Pold_max = 1.5508220
den_err = 9.6622631e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5509083
Pold_max = 1.5508367
den_err = 8.7945912e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5509141
Pold_max = 1.5508497
den_err = 8.0079085e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5509194
Pold_max = 1.5508614
den_err = 7.2940276e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5509244
Pold_max = 1.5508720
den_err = 6.6457096e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5509289
Pold_max = 1.5508815
den_err = 6.0565331e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5509331
Pold_max = 1.5508900
den_err = 5.5207844e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5509370
Pold_max = 1.5508978
den_err = 5.0333654e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5509406
Pold_max = 1.5509049
den_err = 4.5897152e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5509440
Pold_max = 1.5509113
den_err = 4.1857443e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5509470
Pold_max = 1.5509172
den_err = 3.8177779e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5509499
Pold_max = 1.5509225
den_err = 3.4825076e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5509526
Pold_max = 1.5509274
den_err = 3.1769497e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5509550
Pold_max = 1.5509319
den_err = 2.8984095e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5509573
Pold_max = 1.5509361
den_err = 2.6444496e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5509595
Pold_max = 1.5509399
den_err = 2.4128631e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5509615
Pold_max = 1.5509434
den_err = 2.2016494e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5509633
Pold_max = 1.5509466
den_err = 2.0089933e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5509650
Pold_max = 1.5509496
den_err = 1.8332464e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5509666
Pold_max = 1.5509523
den_err = 1.6729109e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5509681
Pold_max = 1.5509548
den_err = 1.5266248e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5509695
Pold_max = 1.5509572
den_err = 1.3931490e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5509708
Pold_max = 1.5509594
den_err = 1.2713554e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5509720
Pold_max = 1.5509614
den_err = 1.1602171e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5509731
Pold_max = 1.5509633
den_err = 1.0587984e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5509741
Pold_max = 1.5509650
den_err = 9.6624672e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.6780000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.1200000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -514.88639
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7760000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -515.15972
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 2.8550000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.445
actual force: n=  0 MOL[i].f[n]=  0.105326002813
all forces: n= 

s=  0 force(s,n)=  (0.105326002813-0j)
s=  1 force(s,n)=  (0.10152788459-0j)
actual force: n=  1 MOL[i].f[n]=  0.0473126731051
all forces: n= 

s=  0 force(s,n)=  (0.0473126731051-0j)
s=  1 force(s,n)=  (0.0487078115277-0j)
actual force: n=  2 MOL[i].f[n]=  0.0454929168894
all forces: n= 

s=  0 force(s,n)=  (0.0454929168894-0j)
s=  1 force(s,n)=  (0.0515514491551-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0558443739304
all forces: n= 

s=  0 force(s,n)=  (-0.0558443739304-0j)
s=  1 force(s,n)=  (-0.0420259717448-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0261767427121
all forces: n= 

s=  0 force(s,n)=  (-0.0261767427121-0j)
s=  1 force(s,n)=  (-0.0150853963944-0j)
actual force: n=  5 MOL[i].f[n]=  0.0685409864825
all forces: n= 

s=  0 force(s,n)=  (0.0685409864825-0j)
s=  1 force(s,n)=  (0.06421025339-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0420848539293
all forces: n= 

s=  0 force(s,n)=  (-0.0420848539293-0j)
s=  1 force(s,n)=  (-0.0623725334163-0j)
actual force: n=  7 MOL[i].f[n]=  0.0341875423782
all forces: n= 

s=  0 force(s,n)=  (0.0341875423782-0j)
s=  1 force(s,n)=  (0.0144273936539-0j)
actual force: n=  8 MOL[i].f[n]=  -0.00432520153845
all forces: n= 

s=  0 force(s,n)=  (-0.00432520153845-0j)
s=  1 force(s,n)=  (0.00442679052181-0j)
actual force: n=  9 MOL[i].f[n]=  -0.161785369257
all forces: n= 

s=  0 force(s,n)=  (-0.161785369257-0j)
s=  1 force(s,n)=  (-0.160349511082-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0604279973745
all forces: n= 

s=  0 force(s,n)=  (-0.0604279973745-0j)
s=  1 force(s,n)=  (-0.0592044367587-0j)
actual force: n=  11 MOL[i].f[n]=  0.0674836374006
all forces: n= 

s=  0 force(s,n)=  (0.0674836374006-0j)
s=  1 force(s,n)=  (0.0594433591119-0j)
actual force: n=  12 MOL[i].f[n]=  0.16152409637
all forces: n= 

s=  0 force(s,n)=  (0.16152409637-0j)
s=  1 force(s,n)=  (0.149665205181-0j)
actual force: n=  13 MOL[i].f[n]=  0.0418884918662
all forces: n= 

s=  0 force(s,n)=  (0.0418884918662-0j)
s=  1 force(s,n)=  (0.0370690252871-0j)
actual force: n=  14 MOL[i].f[n]=  -0.120353192378
all forces: n= 

s=  0 force(s,n)=  (-0.120353192378-0j)
s=  1 force(s,n)=  (-0.11788828687-0j)
actual force: n=  15 MOL[i].f[n]=  -0.10370569646
all forces: n= 

s=  0 force(s,n)=  (-0.10370569646-0j)
s=  1 force(s,n)=  (-0.0934025212386-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0983958097844
all forces: n= 

s=  0 force(s,n)=  (-0.0983958097844-0j)
s=  1 force(s,n)=  (-0.0940238566552-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0601421296414
all forces: n= 

s=  0 force(s,n)=  (-0.0601421296414-0j)
s=  1 force(s,n)=  (-0.0668467823775-0j)
actual force: n=  18 MOL[i].f[n]=  0.00276671217895
all forces: n= 

s=  0 force(s,n)=  (0.00276671217895-0j)
s=  1 force(s,n)=  (0.00270096734618-0j)
actual force: n=  19 MOL[i].f[n]=  0.0136105983366
all forces: n= 

s=  0 force(s,n)=  (0.0136105983366-0j)
s=  1 force(s,n)=  (0.0132574168803-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0188902210755
all forces: n= 

s=  0 force(s,n)=  (-0.0188902210755-0j)
s=  1 force(s,n)=  (-0.018075500875-0j)
actual force: n=  21 MOL[i].f[n]=  0.0312215060169
all forces: n= 

s=  0 force(s,n)=  (0.0312215060169-0j)
s=  1 force(s,n)=  (0.0304030892973-0j)
actual force: n=  22 MOL[i].f[n]=  0.0367553643565
all forces: n= 

s=  0 force(s,n)=  (0.0367553643565-0j)
s=  1 force(s,n)=  (0.0356566745105-0j)
actual force: n=  23 MOL[i].f[n]=  0.0406069522855
all forces: n= 

s=  0 force(s,n)=  (0.0406069522855-0j)
s=  1 force(s,n)=  (0.0417910902812-0j)
actual force: n=  24 MOL[i].f[n]=  0.0355433913738
all forces: n= 

s=  0 force(s,n)=  (0.0355433913738-0j)
s=  1 force(s,n)=  (0.0357911605367-0j)
actual force: n=  25 MOL[i].f[n]=  0.0140926010394
all forces: n= 

s=  0 force(s,n)=  (0.0140926010394-0j)
s=  1 force(s,n)=  (0.0142899095721-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00295423197477
all forces: n= 

s=  0 force(s,n)=  (-0.00295423197477-0j)
s=  1 force(s,n)=  (-0.00266581252212-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0104670951948
all forces: n= 

s=  0 force(s,n)=  (-0.0104670951948-0j)
s=  1 force(s,n)=  (-0.0103301225681-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0209649501648
all forces: n= 

s=  0 force(s,n)=  (-0.0209649501648-0j)
s=  1 force(s,n)=  (-0.0214674558316-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0298345685657
all forces: n= 

s=  0 force(s,n)=  (-0.0298345685657-0j)
s=  1 force(s,n)=  (-0.029707845759-0j)
actual force: n=  30 MOL[i].f[n]=  0.0225720592778
all forces: n= 

s=  0 force(s,n)=  (0.0225720592778-0j)
s=  1 force(s,n)=  (0.0227842199822-0j)
actual force: n=  31 MOL[i].f[n]=  0.002220685566
all forces: n= 

s=  0 force(s,n)=  (0.002220685566-0j)
s=  1 force(s,n)=  (0.00174753282396-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0171035272977
all forces: n= 

s=  0 force(s,n)=  (-0.0171035272977-0j)
s=  1 force(s,n)=  (-0.0169813506188-0j)
actual force: n=  33 MOL[i].f[n]=  0.0478230968216
all forces: n= 

s=  0 force(s,n)=  (0.0478230968216-0j)
s=  1 force(s,n)=  (0.0988514703771-0j)
actual force: n=  34 MOL[i].f[n]=  0.101171399121
all forces: n= 

s=  0 force(s,n)=  (0.101171399121-0j)
s=  1 force(s,n)=  (0.0909678567897-0j)
actual force: n=  35 MOL[i].f[n]=  0.0239631858468
all forces: n= 

s=  0 force(s,n)=  (0.0239631858468-0j)
s=  1 force(s,n)=  (0.0712410743476-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0372453426197
all forces: n= 

s=  0 force(s,n)=  (-0.0372453426197-0j)
s=  1 force(s,n)=  (-0.0402576300796-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0538254767416
all forces: n= 

s=  0 force(s,n)=  (-0.0538254767416-0j)
s=  1 force(s,n)=  (-0.0500792858231-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0245790274194
all forces: n= 

s=  0 force(s,n)=  (-0.0245790274194-0j)
s=  1 force(s,n)=  (-0.0175043228342-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0377024860977
all forces: n= 

s=  0 force(s,n)=  (-0.0377024860977-0j)
s=  1 force(s,n)=  (-0.151154258607-0j)
actual force: n=  40 MOL[i].f[n]=  0.106964957189
all forces: n= 

s=  0 force(s,n)=  (0.106964957189-0j)
s=  1 force(s,n)=  (0.113092388653-0j)
actual force: n=  41 MOL[i].f[n]=  0.0187022994502
all forces: n= 

s=  0 force(s,n)=  (0.0187022994502-0j)
s=  1 force(s,n)=  (0.0100489682987-0j)
actual force: n=  42 MOL[i].f[n]=  0.0654056741343
all forces: n= 

s=  0 force(s,n)=  (0.0654056741343-0j)
s=  1 force(s,n)=  (0.0903621764414-0j)
actual force: n=  43 MOL[i].f[n]=  -0.140083259035
all forces: n= 

s=  0 force(s,n)=  (-0.140083259035-0j)
s=  1 force(s,n)=  (-0.145526487403-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0107672371287
all forces: n= 

s=  0 force(s,n)=  (-0.0107672371287-0j)
s=  1 force(s,n)=  (-0.0125598272367-0j)
actual force: n=  45 MOL[i].f[n]=  -0.190856129966
all forces: n= 

s=  0 force(s,n)=  (-0.190856129966-0j)
s=  1 force(s,n)=  (-0.0833754060979-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0632053750066
all forces: n= 

s=  0 force(s,n)=  (-0.0632053750066-0j)
s=  1 force(s,n)=  (-0.0157090821558-0j)
actual force: n=  47 MOL[i].f[n]=  0.104403386531
all forces: n= 

s=  0 force(s,n)=  (0.104403386531-0j)
s=  1 force(s,n)=  (0.00924220571968-0j)
actual force: n=  48 MOL[i].f[n]=  0.246117643331
all forces: n= 

s=  0 force(s,n)=  (0.246117643331-0j)
s=  1 force(s,n)=  (0.160580104677-0j)
actual force: n=  49 MOL[i].f[n]=  0.0675917346287
all forces: n= 

s=  0 force(s,n)=  (0.0675917346287-0j)
s=  1 force(s,n)=  (0.0651451755797-0j)
actual force: n=  50 MOL[i].f[n]=  0.00862548723083
all forces: n= 

s=  0 force(s,n)=  (0.00862548723083-0j)
s=  1 force(s,n)=  (0.0268993396453-0j)
actual force: n=  51 MOL[i].f[n]=  0.0840815179938
all forces: n= 

s=  0 force(s,n)=  (0.0840815179938-0j)
s=  1 force(s,n)=  (0.0646951235842-0j)
actual force: n=  52 MOL[i].f[n]=  -0.00365335787361
all forces: n= 

s=  0 force(s,n)=  (-0.00365335787361-0j)
s=  1 force(s,n)=  (-0.026408660234-0j)
actual force: n=  53 MOL[i].f[n]=  -0.27557028341
all forces: n= 

s=  0 force(s,n)=  (-0.27557028341-0j)
s=  1 force(s,n)=  (-0.190725565854-0j)
actual force: n=  54 MOL[i].f[n]=  0.0718482198024
all forces: n= 

s=  0 force(s,n)=  (0.0718482198024-0j)
s=  1 force(s,n)=  (0.0787654474282-0j)
actual force: n=  55 MOL[i].f[n]=  0.0033221086833
all forces: n= 

s=  0 force(s,n)=  (0.0033221086833-0j)
s=  1 force(s,n)=  (0.00853270381467-0j)
actual force: n=  56 MOL[i].f[n]=  0.0115725265269
all forces: n= 

s=  0 force(s,n)=  (0.0115725265269-0j)
s=  1 force(s,n)=  (-0.029056559466-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0383921057234
all forces: n= 

s=  0 force(s,n)=  (-0.0383921057234-0j)
s=  1 force(s,n)=  (-0.0301899602631-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0293211575229
all forces: n= 

s=  0 force(s,n)=  (-0.0293211575229-0j)
s=  1 force(s,n)=  (-0.0409931936091-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0995656673812
all forces: n= 

s=  0 force(s,n)=  (-0.0995656673812-0j)
s=  1 force(s,n)=  (-0.0953799240137-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0885141984683
all forces: n= 

s=  0 force(s,n)=  (-0.0885141984683-0j)
s=  1 force(s,n)=  (-0.00938379913977-0j)
actual force: n=  61 MOL[i].f[n]=  0.0287364047731
all forces: n= 

s=  0 force(s,n)=  (0.0287364047731-0j)
s=  1 force(s,n)=  (0.0412268843228-0j)
actual force: n=  62 MOL[i].f[n]=  0.198376816239
all forces: n= 

s=  0 force(s,n)=  (0.198376816239-0j)
s=  1 force(s,n)=  (0.174729363738-0j)
actual force: n=  63 MOL[i].f[n]=  0.109064054722
all forces: n= 

s=  0 force(s,n)=  (0.109064054722-0j)
s=  1 force(s,n)=  (0.109309090698-0j)
actual force: n=  64 MOL[i].f[n]=  0.00836083221054
all forces: n= 

s=  0 force(s,n)=  (0.00836083221054-0j)
s=  1 force(s,n)=  (0.0123904023749-0j)
actual force: n=  65 MOL[i].f[n]=  0.0305858990502
all forces: n= 

s=  0 force(s,n)=  (0.0305858990502-0j)
s=  1 force(s,n)=  (0.0260510358714-0j)
actual force: n=  66 MOL[i].f[n]=  -0.087810588034
all forces: n= 

s=  0 force(s,n)=  (-0.087810588034-0j)
s=  1 force(s,n)=  (-0.13392500434-0j)
actual force: n=  67 MOL[i].f[n]=  0.0297013780669
all forces: n= 

s=  0 force(s,n)=  (0.0297013780669-0j)
s=  1 force(s,n)=  (0.0123036510222-0j)
actual force: n=  68 MOL[i].f[n]=  0.0878158495194
all forces: n= 

s=  0 force(s,n)=  (0.0878158495194-0j)
s=  1 force(s,n)=  (0.100171259681-0j)
actual force: n=  69 MOL[i].f[n]=  -0.154436357412
all forces: n= 

s=  0 force(s,n)=  (-0.154436357412-0j)
s=  1 force(s,n)=  (-0.154062034212-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0437383941671
all forces: n= 

s=  0 force(s,n)=  (-0.0437383941671-0j)
s=  1 force(s,n)=  (-0.0437954745271-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0253866558106
all forces: n= 

s=  0 force(s,n)=  (-0.0253866558106-0j)
s=  1 force(s,n)=  (-0.0245814871649-0j)
actual force: n=  72 MOL[i].f[n]=  0.000505889578905
all forces: n= 

s=  0 force(s,n)=  (0.000505889578905-0j)
s=  1 force(s,n)=  (0.000412447719805-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00630795960936
all forces: n= 

s=  0 force(s,n)=  (-0.00630795960936-0j)
s=  1 force(s,n)=  (-0.00199234347443-0j)
actual force: n=  74 MOL[i].f[n]=  0.00460758328108
all forces: n= 

s=  0 force(s,n)=  (0.00460758328108-0j)
s=  1 force(s,n)=  (0.0031717638873-0j)
actual force: n=  75 MOL[i].f[n]=  0.0250447326777
all forces: n= 

s=  0 force(s,n)=  (0.0250447326777-0j)
s=  1 force(s,n)=  (0.0249803649291-0j)
actual force: n=  76 MOL[i].f[n]=  0.0101837086716
all forces: n= 

s=  0 force(s,n)=  (0.0101837086716-0j)
s=  1 force(s,n)=  (0.00547084605402-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0213055831122
all forces: n= 

s=  0 force(s,n)=  (-0.0213055831122-0j)
s=  1 force(s,n)=  (-0.0210046880571-0j)
half  4.97499048942 0.954389856095 -0.0558443739304 -113.524247573
end  4.97499048942 0.395946116791 -0.0558443739304 0.175192836314
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.97499048942 0.395946116791 -0.0558443739304
n= 0 D(0,1,n)=  -3.0937582734
n= 1 D(0,1,n)=  0.594804006369
n= 2 D(0,1,n)=  7.52826877242
n= 3 D(0,1,n)=  3.70466750034
n= 4 D(0,1,n)=  -0.521561208984
n= 5 D(0,1,n)=  4.70405689412
n= 6 D(0,1,n)=  9.02087249499
n= 7 D(0,1,n)=  -0.335117862385
n= 8 D(0,1,n)=  -5.16773342101
n= 9 D(0,1,n)=  -6.10369269246
n= 10 D(0,1,n)=  -12.4083338964
n= 11 D(0,1,n)=  -3.00493274085
n= 12 D(0,1,n)=  -8.21262101684
n= 13 D(0,1,n)=  10.0612448977
n= 14 D(0,1,n)=  3.60584015886
n= 15 D(0,1,n)=  5.9928937667
n= 16 D(0,1,n)=  1.83908357664
n= 17 D(0,1,n)=  -6.66354003363
n= 18 D(0,1,n)=  -5.07112570808
n= 19 D(0,1,n)=  -1.73933685614
n= 20 D(0,1,n)=  0.939286426767
n= 21 D(0,1,n)=  0.215780885802
n= 22 D(0,1,n)=  1.00411343323
n= 23 D(0,1,n)=  -0.681561364194
n= 24 D(0,1,n)=  0.755719247955
n= 25 D(0,1,n)=  0.870447542058
n= 26 D(0,1,n)=  0.0699846323606
n= 27 D(0,1,n)=  1.20652551422
n= 28 D(0,1,n)=  -1.87982940101
n= 29 D(0,1,n)=  -2.19672320051
n= 30 D(0,1,n)=  -0.329861595277
n= 31 D(0,1,n)=  -0.370684218603
n= 32 D(0,1,n)=  0.121530126259
n= 33 D(0,1,n)=  10.4420959426
n= 34 D(0,1,n)=  0.720446301663
n= 35 D(0,1,n)=  7.01246484301
n= 36 D(0,1,n)=  0.140226870176
n= 37 D(0,1,n)=  -0.13529765777
n= 38 D(0,1,n)=  -0.317317359401
n= 39 D(0,1,n)=  -7.54024505756
n= 40 D(0,1,n)=  3.70697195494
n= 41 D(0,1,n)=  -8.74308071805
n= 42 D(0,1,n)=  0.259888512745
n= 43 D(0,1,n)=  -0.0144737084492
n= 44 D(0,1,n)=  -0.0821856590023
n= 45 D(0,1,n)=  -2.54273859679
n= 46 D(0,1,n)=  -1.85189253978
n= 47 D(0,1,n)=  6.90761021664
n= 48 D(0,1,n)=  -11.1163195784
n= 49 D(0,1,n)=  7.74513690354
n= 50 D(0,1,n)=  -0.495163969872
n= 51 D(0,1,n)=  7.85193425236
n= 52 D(0,1,n)=  1.23730984701
n= 53 D(0,1,n)=  2.40994339102
n= 54 D(0,1,n)=  4.3877842008
n= 55 D(0,1,n)=  -1.93941631033
n= 56 D(0,1,n)=  1.10380523623
n= 57 D(0,1,n)=  1.92078602251
n= 58 D(0,1,n)=  2.25994764491
n= 59 D(0,1,n)=  9.00080954017
n= 60 D(0,1,n)=  -5.07324398532
n= 61 D(0,1,n)=  -3.08403835352
n= 62 D(0,1,n)=  -9.2291546792
n= 63 D(0,1,n)=  -0.0967986674186
n= 64 D(0,1,n)=  -0.075269394372
n= 65 D(0,1,n)=  0.972253428439
n= 66 D(0,1,n)=  4.18662965787
n= 67 D(0,1,n)=  -1.65130236639
n= 68 D(0,1,n)=  -6.00651518983
n= 69 D(0,1,n)=  -0.744419451845
n= 70 D(0,1,n)=  -4.03449722002
n= 71 D(0,1,n)=  -2.15184154411
n= 72 D(0,1,n)=  0.00280852479775
n= 73 D(0,1,n)=  0.00829163719671
n= 74 D(0,1,n)=  -0.113870535083
n= 75 D(0,1,n)=  -0.163788770471
n= 76 D(0,1,n)=  -0.00674675103452
n= 77 D(0,1,n)=  0.477766748457
v=  [0.0002142176719833737, 0.00093002632874614557, 0.00018937524360248474, -7.4218991039976946e-06, -0.00010866873580547502, -7.7793105727589365e-06, -5.6460375396439159e-05, -0.00054963988955915072, 0.0009742329082435354, -0.00032418582035149767, -0.00039885064042305223, 0.0004020215839269796, 0.00046811373399561801, 0.00026951440271200832, -8.6252933549401141e-05, -0.00055224005125056733, -0.0006850670012014436, -0.0001781643251781168, -0.0043069076879780387, 0.00012145404771445633, -0.0013196010529267041, -0.00089476083073209019, -0.00084059470560400747, -0.002903530609535015, 0.0029411129701442762, 0.003059928646689514, 0.000679370173279357, -0.0016388141489952742, -0.00062778357703527246, -0.00093516858061435618, -0.00014992322415411416, -0.0015385485983957093, -0.0012764216342129576, 0.00011890976619958282, 8.8827758093315155e-05, 4.1961970171571809e-05, 0.00030164359570469443, -0.0028821051643871253, -0.0023863096454812046, 0.00032381486143873909, 0.00057005552303240794, -0.00016816911890507233, -0.00096983418292328084, -0.0011487067833477367, 0.002625970774935588, -3.3184324605970182e-05, 0.00056431886724626727, -0.00097701702766733798, -0.00041363467556263309, -0.00013066524215406782, 0.00012900026526141062, 0.00056446548202496898, -0.00031508397496703594, -0.0001870411476508239, -0.00032150356346123611, 0.00030224027937619975, -0.00049500452385813488, 0.0014548751631243612, -0.0012509372690746811, -0.0010567231919679592, -0.00049199656307410836, -0.00019373578553426592, 0.00069330562386642528, -7.4989877697863698e-05, -0.0016194478906164332, -0.00032162013317722668, 0.00038255924543323361, 0.00030180192989251952, 0.00035378617287335656, 0.0015662288214713521, 0.00035076195635265744, -0.0014514963592960812, 0.0013986383322736782, -0.0024447408273407865, 0.0004467906949113403, 0.0010278353495323269, -0.00017071569139745599, -4.9835141651768785e-06]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999730
Pold_max = 1.9999878
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999878
den_err = 1.9997968
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999867
Pold_max = 1.9999730
den_err = 1.9999055
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999965
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999910
Pold_max = 1.9999867
den_err = 1.9999966
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999998
den_err = 1.9999738
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999910
Pold_max = 1.9999910
den_err = 1.9999655
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999714
Pold_max = 1.9999997
den_err = 0.39999310
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998762
Pold_max = 1.8575461
den_err = 0.31999056
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9260592
Pold_max = 1.7084136
den_err = 0.25597340
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5632862
Pold_max = 1.5700754
den_err = 0.18992758
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5530152
Pold_max = 1.4549288
den_err = 0.13494925
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5470165
Pold_max = 1.3736385
den_err = 0.11035532
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5433957
Pold_max = 1.3791578
den_err = 0.089520454
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5412171
Pold_max = 1.4127295
den_err = 0.072343718
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5399452
Pold_max = 1.4388627
den_err = 0.058347514
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5392517
Pold_max = 1.4593336
den_err = 0.047010149
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5389284
Pold_max = 1.4754559
den_err = 0.037856052
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5388398
Pold_max = 1.4882151
den_err = 0.030478275
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5388968
Pold_max = 1.4983578
den_err = 0.024538373
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5390405
Pold_max = 1.5064542
den_err = 0.019758944
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5392320
Pold_max = 1.5129427
den_err = 0.015914436
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5394459
Pold_max = 1.5181623
den_err = 0.012822317
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5396656
Pold_max = 1.5223762
den_err = 0.010335294
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5398808
Pold_max = 1.5257902
den_err = 0.0083347181
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5400853
Pold_max = 1.5285652
den_err = 0.0067251267
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5402756
Pold_max = 1.5308283
den_err = 0.0054297669
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5404502
Pold_max = 1.5326797
den_err = 0.0043869576
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5406087
Pold_max = 1.5341989
den_err = 0.0035471441
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5407514
Pold_max = 1.5354492
den_err = 0.0028705200
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5408791
Pold_max = 1.5364811
den_err = 0.0023251116
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5409929
Pold_max = 1.5373351
den_err = 0.0019328088
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5410940
Pold_max = 1.5380439
den_err = 0.0016601024
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5411836
Pold_max = 1.5386337
den_err = 0.0014312712
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5412629
Pold_max = 1.5391258
den_err = 0.0012385795
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5413331
Pold_max = 1.5395373
den_err = 0.0010757304
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5413952
Pold_max = 1.5398824
den_err = 0.00093759109
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5414500
Pold_max = 1.5401726
den_err = 0.00081997057
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5414986
Pold_max = 1.5404171
den_err = 0.00071944073
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5415416
Pold_max = 1.5406237
den_err = 0.00063319191
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5415798
Pold_max = 1.5407987
den_err = 0.00055891642
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5416137
Pold_max = 1.5409473
den_err = 0.00049471442
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5416439
Pold_max = 1.5410738
den_err = 0.00043901790
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5416708
Pold_max = 1.5411818
den_err = 0.00039052930
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5416948
Pold_max = 1.5412742
den_err = 0.00034817177
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5417163
Pold_max = 1.5413535
den_err = 0.00031104894
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5417356
Pold_max = 1.5414218
den_err = 0.00027841233
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5417530
Pold_max = 1.5414807
den_err = 0.00024963487
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5417686
Pold_max = 1.5415317
den_err = 0.00022418941
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5417827
Pold_max = 1.5415759
den_err = 0.00020163125
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5417955
Pold_max = 1.5416145
den_err = 0.00018158385
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5418071
Pold_max = 1.5416481
den_err = 0.00016372725
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5418177
Pold_max = 1.5416776
den_err = 0.00014778854
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5418273
Pold_max = 1.5417035
den_err = 0.00013380944
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5418361
Pold_max = 1.5417263
den_err = 0.00012157488
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5418441
Pold_max = 1.5417465
den_err = 0.00011053384
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5418514
Pold_max = 1.5417644
den_err = 0.00010055513
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5418582
Pold_max = 1.5417804
den_err = 9.1524666e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5418644
Pold_max = 1.5417946
den_err = 8.3342798e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5418701
Pold_max = 1.5418073
den_err = 7.5922141e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5418754
Pold_max = 1.5418187
den_err = 6.9185759e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5418802
Pold_max = 1.5418290
den_err = 6.3065673e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5418847
Pold_max = 1.5418383
den_err = 5.7501607e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5418889
Pold_max = 1.5418467
den_err = 5.2439950e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5418927
Pold_max = 1.5418543
den_err = 4.7832878e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5418963
Pold_max = 1.5418612
den_err = 4.3637614e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5418996
Pold_max = 1.5418675
den_err = 3.9815806e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5419027
Pold_max = 1.5418732
den_err = 3.6332989e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5419055
Pold_max = 1.5418785
den_err = 3.3158135e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5419082
Pold_max = 1.5418833
den_err = 3.0263257e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5419106
Pold_max = 1.5418878
den_err = 2.7623070e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5419129
Pold_max = 1.5418919
den_err = 2.5214703e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5419151
Pold_max = 1.5418956
den_err = 2.3017438e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5419171
Pold_max = 1.5418991
den_err = 2.1012488e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5419189
Pold_max = 1.5419023
den_err = 1.9182803e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5419206
Pold_max = 1.5419052
den_err = 1.7512893e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5419222
Pold_max = 1.5419080
den_err = 1.5988676e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5419237
Pold_max = 1.5419105
den_err = 1.4597340e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5419251
Pold_max = 1.5419128
den_err = 1.3327227e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5419264
Pold_max = 1.5419150
den_err = 1.2167718e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5419276
Pold_max = 1.5419170
den_err = 1.1109139e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5419288
Pold_max = 1.5419189
den_err = 1.0142674e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5419298
Pold_max = 1.5419207
den_err = 9.2602841e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.6000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.1060000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -515.24382
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7760000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -515.51000
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7610000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.259
actual force: n=  0 MOL[i].f[n]=  0.032712146627
all forces: n= 

s=  0 force(s,n)=  (0.032712146627-0j)
s=  1 force(s,n)=  (0.0298355184311-0j)
actual force: n=  1 MOL[i].f[n]=  0.0117906844862
all forces: n= 

s=  0 force(s,n)=  (0.0117906844862-0j)
s=  1 force(s,n)=  (0.0127085661861-0j)
actual force: n=  2 MOL[i].f[n]=  -0.00081610128257
all forces: n= 

s=  0 force(s,n)=  (-0.00081610128257-0j)
s=  1 force(s,n)=  (0.00270346285213-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0696470865414
all forces: n= 

s=  0 force(s,n)=  (-0.0696470865414-0j)
s=  1 force(s,n)=  (-0.0627547176706-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0511337681228
all forces: n= 

s=  0 force(s,n)=  (-0.0511337681228-0j)
s=  1 force(s,n)=  (-0.0454077580597-0j)
actual force: n=  5 MOL[i].f[n]=  0.0242717391198
all forces: n= 

s=  0 force(s,n)=  (0.0242717391198-0j)
s=  1 force(s,n)=  (0.020904096452-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0288808322813
all forces: n= 

s=  0 force(s,n)=  (-0.0288808322813-0j)
s=  1 force(s,n)=  (-0.0424018495746-0j)
actual force: n=  7 MOL[i].f[n]=  0.0261239836337
all forces: n= 

s=  0 force(s,n)=  (0.0261239836337-0j)
s=  1 force(s,n)=  (0.0136268231732-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0335286151356
all forces: n= 

s=  0 force(s,n)=  (-0.0335286151356-0j)
s=  1 force(s,n)=  (-0.0278731292297-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0965014773118
all forces: n= 

s=  0 force(s,n)=  (-0.0965014773118-0j)
s=  1 force(s,n)=  (-0.0953928130855-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0329461878701
all forces: n= 

s=  0 force(s,n)=  (-0.0329461878701-0j)
s=  1 force(s,n)=  (-0.0320650133726-0j)
actual force: n=  11 MOL[i].f[n]=  0.0700407701073
all forces: n= 

s=  0 force(s,n)=  (0.0700407701073-0j)
s=  1 force(s,n)=  (0.0640391860337-0j)
actual force: n=  12 MOL[i].f[n]=  0.125821694892
all forces: n= 

s=  0 force(s,n)=  (0.125821694892-0j)
s=  1 force(s,n)=  (0.119418588714-0j)
actual force: n=  13 MOL[i].f[n]=  0.0232742385217
all forces: n= 

s=  0 force(s,n)=  (0.0232742385217-0j)
s=  1 force(s,n)=  (0.021187056336-0j)
actual force: n=  14 MOL[i].f[n]=  -0.126402997217
all forces: n= 

s=  0 force(s,n)=  (-0.126402997217-0j)
s=  1 force(s,n)=  (-0.12449603916-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0718300986163
all forces: n= 

s=  0 force(s,n)=  (-0.0718300986163-0j)
s=  1 force(s,n)=  (-0.0664686325834-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0821732595002
all forces: n= 

s=  0 force(s,n)=  (-0.0821732595002-0j)
s=  1 force(s,n)=  (-0.0799499678697-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0521686316305
all forces: n= 

s=  0 force(s,n)=  (-0.0521686316305-0j)
s=  1 force(s,n)=  (-0.0562948407418-0j)
actual force: n=  18 MOL[i].f[n]=  0.073013802221
all forces: n= 

s=  0 force(s,n)=  (0.073013802221-0j)
s=  1 force(s,n)=  (0.0728608705121-0j)
actual force: n=  19 MOL[i].f[n]=  0.0349272802136
all forces: n= 

s=  0 force(s,n)=  (0.0349272802136-0j)
s=  1 force(s,n)=  (0.0345005907957-0j)
actual force: n=  20 MOL[i].f[n]=  0.00131069386922
all forces: n= 

s=  0 force(s,n)=  (0.00131069386922-0j)
s=  1 force(s,n)=  (0.00200995589221-0j)
actual force: n=  21 MOL[i].f[n]=  0.0427582263179
all forces: n= 

s=  0 force(s,n)=  (0.0427582263179-0j)
s=  1 force(s,n)=  (0.0416113628933-0j)
actual force: n=  22 MOL[i].f[n]=  0.06271270542
all forces: n= 

s=  0 force(s,n)=  (0.06271270542-0j)
s=  1 force(s,n)=  (0.0619524371229-0j)
actual force: n=  23 MOL[i].f[n]=  0.0891181623739
all forces: n= 

s=  0 force(s,n)=  (0.0891181623739-0j)
s=  1 force(s,n)=  (0.089908020324-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0183826634992
all forces: n= 

s=  0 force(s,n)=  (-0.0183826634992-0j)
s=  1 force(s,n)=  (-0.0180246786869-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0111049655677
all forces: n= 

s=  0 force(s,n)=  (-0.0111049655677-0j)
s=  1 force(s,n)=  (-0.0108473262042-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00743177990006
all forces: n= 

s=  0 force(s,n)=  (-0.00743177990006-0j)
s=  1 force(s,n)=  (-0.00715278158397-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00206441444144
all forces: n= 

s=  0 force(s,n)=  (-0.00206441444144-0j)
s=  1 force(s,n)=  (-0.00192733068264-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00767576563759
all forces: n= 

s=  0 force(s,n)=  (-0.00767576563759-0j)
s=  1 force(s,n)=  (-0.00807675046798-0j)
actual force: n=  29 MOL[i].f[n]=  -0.00813348167693
all forces: n= 

s=  0 force(s,n)=  (-0.00813348167693-0j)
s=  1 force(s,n)=  (-0.00794002839204-0j)
actual force: n=  30 MOL[i].f[n]=  0.0116285540917
all forces: n= 

s=  0 force(s,n)=  (0.0116285540917-0j)
s=  1 force(s,n)=  (0.0117391917102-0j)
actual force: n=  31 MOL[i].f[n]=  0.00753346222107
all forces: n= 

s=  0 force(s,n)=  (0.00753346222107-0j)
s=  1 force(s,n)=  (0.00725595125336-0j)
actual force: n=  32 MOL[i].f[n]=  -0.00152517885021
all forces: n= 

s=  0 force(s,n)=  (-0.00152517885021-0j)
s=  1 force(s,n)=  (-0.00144237085041-0j)
actual force: n=  33 MOL[i].f[n]=  0.0296641697561
all forces: n= 

s=  0 force(s,n)=  (0.0296641697561-0j)
s=  1 force(s,n)=  (0.0800719919154-0j)
actual force: n=  34 MOL[i].f[n]=  0.0588126356467
all forces: n= 

s=  0 force(s,n)=  (0.0588126356467-0j)
s=  1 force(s,n)=  (0.0510788855452-0j)
actual force: n=  35 MOL[i].f[n]=  0.0152030877643
all forces: n= 

s=  0 force(s,n)=  (0.0152030877643-0j)
s=  1 force(s,n)=  (0.0630897916656-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0343871882898
all forces: n= 

s=  0 force(s,n)=  (-0.0343871882898-0j)
s=  1 force(s,n)=  (-0.0374979640998-0j)
actual force: n=  37 MOL[i].f[n]=  -0.00817464868996
all forces: n= 

s=  0 force(s,n)=  (-0.00817464868996-0j)
s=  1 force(s,n)=  (-0.00617776613238-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0129832866273
all forces: n= 

s=  0 force(s,n)=  (-0.0129832866273-0j)
s=  1 force(s,n)=  (-0.00815615495298-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0204800370859
all forces: n= 

s=  0 force(s,n)=  (-0.0204800370859-0j)
s=  1 force(s,n)=  (-0.133991405653-0j)
actual force: n=  40 MOL[i].f[n]=  0.0856692757328
all forces: n= 

s=  0 force(s,n)=  (0.0856692757328-0j)
s=  1 force(s,n)=  (0.0921850905627-0j)
actual force: n=  41 MOL[i].f[n]=  0.0204791029827
all forces: n= 

s=  0 force(s,n)=  (0.0204791029827-0j)
s=  1 force(s,n)=  (0.0157403923526-0j)
actual force: n=  42 MOL[i].f[n]=  0.055030100331
all forces: n= 

s=  0 force(s,n)=  (0.055030100331-0j)
s=  1 force(s,n)=  (0.0805087134897-0j)
actual force: n=  43 MOL[i].f[n]=  -0.121097066869
all forces: n= 

s=  0 force(s,n)=  (-0.121097066869-0j)
s=  1 force(s,n)=  (-0.128841148941-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00980350633032
all forces: n= 

s=  0 force(s,n)=  (-0.00980350633032-0j)
s=  1 force(s,n)=  (-0.0109291790631-0j)
actual force: n=  45 MOL[i].f[n]=  -0.192304023619
all forces: n= 

s=  0 force(s,n)=  (-0.192304023619-0j)
s=  1 force(s,n)=  (-0.088454095628-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0616326017903
all forces: n= 

s=  0 force(s,n)=  (-0.0616326017903-0j)
s=  1 force(s,n)=  (-0.0134332400625-0j)
actual force: n=  47 MOL[i].f[n]=  0.1365407499
all forces: n= 

s=  0 force(s,n)=  (0.1365407499-0j)
s=  1 force(s,n)=  (0.027488793004-0j)
actual force: n=  48 MOL[i].f[n]=  0.252804511243
all forces: n= 

s=  0 force(s,n)=  (0.252804511243-0j)
s=  1 force(s,n)=  (0.164937250411-0j)
actual force: n=  49 MOL[i].f[n]=  0.0604266548021
all forces: n= 

s=  0 force(s,n)=  (0.0604266548021-0j)
s=  1 force(s,n)=  (0.0563274236188-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0191621530903
all forces: n= 

s=  0 force(s,n)=  (-0.0191621530903-0j)
s=  1 force(s,n)=  (0.00377153677192-0j)
actual force: n=  51 MOL[i].f[n]=  0.0401782992356
all forces: n= 

s=  0 force(s,n)=  (0.0401782992356-0j)
s=  1 force(s,n)=  (0.0220788259285-0j)
actual force: n=  52 MOL[i].f[n]=  0.00486125959022
all forces: n= 

s=  0 force(s,n)=  (0.00486125959022-0j)
s=  1 force(s,n)=  (-0.0190148173367-0j)
actual force: n=  53 MOL[i].f[n]=  -0.271974575675
all forces: n= 

s=  0 force(s,n)=  (-0.271974575675-0j)
s=  1 force(s,n)=  (-0.173571349107-0j)
actual force: n=  54 MOL[i].f[n]=  0.107761343375
all forces: n= 

s=  0 force(s,n)=  (0.107761343375-0j)
s=  1 force(s,n)=  (0.114165574906-0j)
actual force: n=  55 MOL[i].f[n]=  0.0177520862307
all forces: n= 

s=  0 force(s,n)=  (0.0177520862307-0j)
s=  1 force(s,n)=  (0.0226083726506-0j)
actual force: n=  56 MOL[i].f[n]=  0.0395580249425
all forces: n= 

s=  0 force(s,n)=  (0.0395580249425-0j)
s=  1 force(s,n)=  (-0.00884771814811-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0361679812962
all forces: n= 

s=  0 force(s,n)=  (-0.0361679812962-0j)
s=  1 force(s,n)=  (-0.0277935253438-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0195435861904
all forces: n= 

s=  0 force(s,n)=  (-0.0195435861904-0j)
s=  1 force(s,n)=  (-0.031375654747-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0780828083738
all forces: n= 

s=  0 force(s,n)=  (-0.0780828083738-0j)
s=  1 force(s,n)=  (-0.0738133448749-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0442101064712
all forces: n= 

s=  0 force(s,n)=  (-0.0442101064712-0j)
s=  1 force(s,n)=  (0.0399160007586-0j)
actual force: n=  61 MOL[i].f[n]=  0.0207542137021
all forces: n= 

s=  0 force(s,n)=  (0.0207542137021-0j)
s=  1 force(s,n)=  (0.0348895149477-0j)
actual force: n=  62 MOL[i].f[n]=  0.168468981219
all forces: n= 

s=  0 force(s,n)=  (0.168468981219-0j)
s=  1 force(s,n)=  (0.141905870989-0j)
actual force: n=  63 MOL[i].f[n]=  0.120174423711
all forces: n= 

s=  0 force(s,n)=  (0.120174423711-0j)
s=  1 force(s,n)=  (0.120615047313-0j)
actual force: n=  64 MOL[i].f[n]=  0.00741761642726
all forces: n= 

s=  0 force(s,n)=  (0.00741761642726-0j)
s=  1 force(s,n)=  (0.0117259911158-0j)
actual force: n=  65 MOL[i].f[n]=  0.0329370128793
all forces: n= 

s=  0 force(s,n)=  (0.0329370128793-0j)
s=  1 force(s,n)=  (0.0285944624331-0j)
actual force: n=  66 MOL[i].f[n]=  -0.105144850603
all forces: n= 

s=  0 force(s,n)=  (-0.105144850603-0j)
s=  1 force(s,n)=  (-0.151979443442-0j)
actual force: n=  67 MOL[i].f[n]=  0.0224273472141
all forces: n= 

s=  0 force(s,n)=  (0.0224273472141-0j)
s=  1 force(s,n)=  (0.00546750735569-0j)
actual force: n=  68 MOL[i].f[n]=  0.0616939017095
all forces: n= 

s=  0 force(s,n)=  (0.0616939017095-0j)
s=  1 force(s,n)=  (0.0779912251991-0j)
actual force: n=  69 MOL[i].f[n]=  -0.189237495762
all forces: n= 

s=  0 force(s,n)=  (-0.189237495762-0j)
s=  1 force(s,n)=  (-0.188848799197-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0550655685351
all forces: n= 

s=  0 force(s,n)=  (-0.0550655685351-0j)
s=  1 force(s,n)=  (-0.0551450709227-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0305221988602
all forces: n= 

s=  0 force(s,n)=  (-0.0305221988602-0j)
s=  1 force(s,n)=  (-0.0296853953905-0j)
actual force: n=  72 MOL[i].f[n]=  -0.000182440370599
all forces: n= 

s=  0 force(s,n)=  (-0.000182440370599-0j)
s=  1 force(s,n)=  (-1.78638879611e-06-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00420274227301
all forces: n= 

s=  0 force(s,n)=  (-0.00420274227301-0j)
s=  1 force(s,n)=  (-0.000371713118454-0j)
actual force: n=  74 MOL[i].f[n]=  0.00814222351717
all forces: n= 

s=  0 force(s,n)=  (0.00814222351717-0j)
s=  1 force(s,n)=  (0.00693414069447-0j)
actual force: n=  75 MOL[i].f[n]=  0.0178734243871
all forces: n= 

s=  0 force(s,n)=  (0.0178734243871-0j)
s=  1 force(s,n)=  (0.017778105051-0j)
actual force: n=  76 MOL[i].f[n]=  0.010266717204
all forces: n= 

s=  0 force(s,n)=  (0.010266717204-0j)
s=  1 force(s,n)=  (0.00519201657112-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0152291357339
all forces: n= 

s=  0 force(s,n)=  (-0.0152291357339-0j)
s=  1 force(s,n)=  (-0.0148786031692-0j)
half  4.97484205144 -0.162497622513 -0.0696470865414 -113.524135599
end  4.97484205144 -0.858968487928 -0.0696470865414 0.175001825417
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.97484205144 -0.858968487928 -0.0696470865414
n= 0 D(0,1,n)=  3.94978563934
n= 1 D(0,1,n)=  -0.892226528175
n= 2 D(0,1,n)=  6.76735596777
n= 3 D(0,1,n)=  -2.25387818981
n= 4 D(0,1,n)=  2.5644664253
n= 5 D(0,1,n)=  5.60730484461
n= 6 D(0,1,n)=  8.25145209177
n= 7 D(0,1,n)=  1.46648981208
n= 8 D(0,1,n)=  -4.86415045563
n= 9 D(0,1,n)=  -9.10190315678
n= 10 D(0,1,n)=  4.53776334043
n= 11 D(0,1,n)=  0.184751799361
n= 12 D(0,1,n)=  2.86119676406
n= 13 D(0,1,n)=  -7.39656580528
n= 14 D(0,1,n)=  -1.81041493411
n= 15 D(0,1,n)=  0.231747780088
n= 16 D(0,1,n)=  1.83026617168
n= 17 D(0,1,n)=  -4.14517965406
n= 18 D(0,1,n)=  -0.687744279994
n= 19 D(0,1,n)=  -0.567392226909
n= 20 D(0,1,n)=  -2.68977320048
n= 21 D(0,1,n)=  -1.3025502337
n= 22 D(0,1,n)=  -1.02275433477
n= 23 D(0,1,n)=  0.429267504883
n= 24 D(0,1,n)=  -0.249705621171
n= 25 D(0,1,n)=  -0.92620271576
n= 26 D(0,1,n)=  -0.229307744303
n= 27 D(0,1,n)=  -0.973424241914
n= 28 D(0,1,n)=  0.716130840119
n= 29 D(0,1,n)=  0.807918238586
n= 30 D(0,1,n)=  -0.569998525037
n= 31 D(0,1,n)=  0.309947593294
n= 32 D(0,1,n)=  0.361501764551
n= 33 D(0,1,n)=  6.28804241068
n= 34 D(0,1,n)=  -4.30186003096
n= 35 D(0,1,n)=  6.60737315314
n= 36 D(0,1,n)=  0.609933103768
n= 37 D(0,1,n)=  1.10155165026
n= 38 D(0,1,n)=  -0.564029384339
n= 39 D(0,1,n)=  -4.14417837192
n= 40 D(0,1,n)=  3.35526610881
n= 41 D(0,1,n)=  -6.3121648993
n= 42 D(0,1,n)=  -0.115872981493
n= 43 D(0,1,n)=  -0.437948308954
n= 44 D(0,1,n)=  -0.0224298781871
n= 45 D(0,1,n)=  0.908082775379
n= 46 D(0,1,n)=  1.14789825189
n= 47 D(0,1,n)=  -1.76622648627
n= 48 D(0,1,n)=  -2.35130442288
n= 49 D(0,1,n)=  -10.0437048415
n= 50 D(0,1,n)=  0.0252528459519
n= 51 D(0,1,n)=  4.99702460989
n= 52 D(0,1,n)=  -0.00950587598043
n= 53 D(0,1,n)=  -5.24018889737
n= 54 D(0,1,n)=  2.65271404249
n= 55 D(0,1,n)=  6.52554594567
n= 56 D(0,1,n)=  -2.85792474846
n= 57 D(0,1,n)=  -5.57439385118
n= 58 D(0,1,n)=  3.53523829644
n= 59 D(0,1,n)=  8.00162208046
n= 60 D(0,1,n)=  -6.19302016502
n= 61 D(0,1,n)=  0.76354606147
n= 62 D(0,1,n)=  2.41028223567
n= 63 D(0,1,n)=  -0.328960843258
n= 64 D(0,1,n)=  0.261100912826
n= 65 D(0,1,n)=  -0.696325610359
n= 66 D(0,1,n)=  4.47680397354
n= 67 D(0,1,n)=  -0.277550140095
n= 68 D(0,1,n)=  1.24336147225
n= 69 D(0,1,n)=  -1.37613363394
n= 70 D(0,1,n)=  -2.4846029258
n= 71 D(0,1,n)=  -2.02619672285
n= 72 D(0,1,n)=  0.168271127103
n= 73 D(0,1,n)=  0.254534828383
n= 74 D(0,1,n)=  0.313093915046
n= 75 D(0,1,n)=  -0.171985800019
n= 76 D(0,1,n)=  -0.00943250449661
n= 77 D(0,1,n)=  0.465226793425
v=  [0.00024409949400464539, 0.00094079685809548284, 0.0001886297531412462, -7.1042971363804118e-05, -0.00015537830139111111, 1.4392385977576432e-05, -8.2842376550205449e-05, -0.00052577620863564645, 0.00094360526030822097, -0.00041233778429014398, -0.00042894625394049936, 0.00046600227741192874, 0.00058304906783509169, 0.00029077490454074341, -0.00020171927419801696, -0.00061785525673051114, -0.00076013045525382555, -0.00022581921567646561, -0.0035121477966663563, 0.00050163971921780566, -0.0013053340666124053, -0.00042933481171385923, -0.0001579629095960275, -0.001933473731414766, 0.0027410165061848082, 0.0029390503886186736, 0.00059847477534150551, -0.0016612854317827688, -0.00071133477527859348, -0.0010237020471222536, -2.3345671623974257e-05, -0.0014565463819120135, -0.0012930233032173099, 0.00014214603205065302, 0.00013489633336526998, 5.3870713681130704e-05, -7.2663140781152448e-05, -0.0029710867364559418, -0.0025276335480165892, 0.0003077726263018822, 0.00063716119571972951, -0.00015212761546138539, -0.0003708280330231572, -0.0024668560753400692, 0.0025192589836228068, -0.00020884979447764946, 0.00050801884944545956, -0.0008522900742921033, -0.00018270334912660411, -7.5466830239190723e-05, 0.00011149606247344702, 0.00060116746922762485, -0.00031064332191144963, -0.00043548390371044845, -0.00022306596105573642, 0.0003184564172928093, -0.00045886914349550475, 0.0010611843812504272, -0.0014636704505287415, -0.0019066595383682862, -0.00053238151696224554, -0.00017477727060989144, 0.00084719830997710341, 0.0012331163847064952, -0.001538706662982745, 3.6901351525537402e-05, 0.00028651175127174765, 0.00032228881525356458, 0.00041014218679381095, -0.00049363338251247856, -0.00024863026720999166, -0.00178373243947315, 0.0013966524572103676, -0.0024904879448788774, 0.00053541931690749924, 0.0012223887132954989, -5.8961820197641467e-05, -0.00017075362738365701]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999726
Pold_max = 1.9999770
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9999770
den_err = 1.9997986
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999871
Pold_max = 1.9999726
den_err = 1.9999119
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999997
den_err = 1.9999967
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999898
Pold_max = 1.9999871
den_err = 1.9999968
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999953
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999899
Pold_max = 1.9999898
den_err = 1.9999953
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999775
Pold_max = 1.9999998
den_err = 0.39999906
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998780
Pold_max = 1.6006167
den_err = 0.31999318
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9286679
Pold_max = 1.5078647
den_err = 0.25597465
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5529546
Pold_max = 1.4468455
den_err = 0.18996523
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5426431
Pold_max = 1.3884586
den_err = 0.13465836
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5365764
Pold_max = 1.3337816
den_err = 0.10984648
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5328787
Pold_max = 1.3630130
den_err = 0.089012191
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5306246
Pold_max = 1.3977257
den_err = 0.071897865
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5292844
Pold_max = 1.4247563
den_err = 0.057975473
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5285326
Pold_max = 1.4459300
den_err = 0.046706658
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5281615
Pold_max = 1.4626009
den_err = 0.037611150
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5280352
Pold_max = 1.4757872
den_err = 0.030281621
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5280637
Pold_max = 1.4862621
den_err = 0.024380715
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5281868
Pold_max = 1.4946167
den_err = 0.019632486
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5283645
Pold_max = 1.5013061
den_err = 0.015812805
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5285701
Pold_max = 1.5066822
den_err = 0.012740384
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5287860
Pold_max = 1.5110187
den_err = 0.010268970
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5290009
Pold_max = 1.5145290
den_err = 0.0082807613
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5292079
Pold_max = 1.5173804
den_err = 0.0066809762
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5294028
Pold_max = 1.5197045
den_err = 0.0053934035
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5295835
Pold_max = 1.5216052
den_err = 0.0043567915
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5297491
Pold_max = 1.5231647
den_err = 0.0035219244
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5298996
Pold_max = 1.5244485
den_err = 0.0028492628
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5300356
Pold_max = 1.5255086
den_err = 0.0023070430
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5301579
Pold_max = 1.5263868
den_err = 0.0018697469
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5302675
Pold_max = 1.5271166
den_err = 0.0015301641
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5303656
Pold_max = 1.5277248
den_err = 0.0013129517
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5304532
Pold_max = 1.5282334
den_err = 0.0011309430
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5305313
Pold_max = 1.5286598
den_err = 0.00097788855
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5306011
Pold_max = 1.5290185
den_err = 0.00084870815
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5306633
Pold_max = 1.5293211
den_err = 0.00073926618
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5307189
Pold_max = 1.5295771
den_err = 0.00064619052
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5307685
Pold_max = 1.5297943
den_err = 0.00056672678
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5308129
Pold_max = 1.5299792
den_err = 0.00049862067
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5308527
Pold_max = 1.5301371
den_err = 0.00044002333
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5308884
Pold_max = 1.5302722
den_err = 0.00038941490
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5309205
Pold_max = 1.5303883
den_err = 0.00034554286
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5309494
Pold_max = 1.5304884
den_err = 0.00030737225
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5309754
Pold_max = 1.5305748
den_err = 0.00027404544
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5309989
Pold_max = 1.5306497
den_err = 0.00024484962
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5310202
Pold_max = 1.5307148
den_err = 0.00021919047
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5310395
Pold_max = 1.5307716
den_err = 0.00019657078
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5310571
Pold_max = 1.5308214
den_err = 0.00017657315
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5310730
Pold_max = 1.5308650
den_err = 0.00015884597
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5310876
Pold_max = 1.5309034
den_err = 0.00014309190
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5311009
Pold_max = 1.5309373
den_err = 0.00012905858
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5311130
Pold_max = 1.5309674
den_err = 0.00011653102
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5311242
Pold_max = 1.5309941
den_err = 0.00010532533
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5311344
Pold_max = 1.5310179
den_err = 9.5283695e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5311438
Pold_max = 1.5310391
den_err = 8.6270079e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5311524
Pold_max = 1.5310582
den_err = 7.8342011e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5311604
Pold_max = 1.5310753
den_err = 7.1372645e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5311678
Pold_max = 1.5310907
den_err = 6.5049751e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5311745
Pold_max = 1.5311047
den_err = 5.9307731e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5311808
Pold_max = 1.5311173
den_err = 5.4088747e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5311866
Pold_max = 1.5311287
den_err = 4.9341612e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5311920
Pold_max = 1.5311391
den_err = 4.5020866e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5311969
Pold_max = 1.5311486
den_err = 4.1086003e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5312015
Pold_max = 1.5311573
den_err = 3.7500824e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5312058
Pold_max = 1.5311652
den_err = 3.4232893e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5312098
Pold_max = 1.5311725
den_err = 3.1253075e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5312135
Pold_max = 1.5311792
den_err = 2.8535141e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5312169
Pold_max = 1.5311853
den_err = 2.6055432e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5312201
Pold_max = 1.5311909
den_err = 2.4111840e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5312230
Pold_max = 1.5311961
den_err = 2.2324705e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5312258
Pold_max = 1.5312009
den_err = 2.0668808e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5312284
Pold_max = 1.5312053
den_err = 1.9134741e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5312307
Pold_max = 1.5312094
den_err = 1.7713735e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5312329
Pold_max = 1.5312132
den_err = 1.6397616e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5312350
Pold_max = 1.5312167
den_err = 1.5178779e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5312369
Pold_max = 1.5312200
den_err = 1.4050145e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5312387
Pold_max = 1.5312230
den_err = 1.3005130e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5312404
Pold_max = 1.5312258
den_err = 1.2037617e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5312419
Pold_max = 1.5312284
den_err = 1.1141921e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5312434
Pold_max = 1.5312308
den_err = 1.0312762e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5312447
Pold_max = 1.5312330
den_err = 9.5452392e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.1930000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7120000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -515.28895
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3240000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -515.55272
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  16.536
actual force: n=  0 MOL[i].f[n]=  -0.0444784393218
all forces: n= 

s=  0 force(s,n)=  (-0.0444784393218-0j)
s=  1 force(s,n)=  (-0.0469544530327-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0252906234423
all forces: n= 

s=  0 force(s,n)=  (-0.0252906234423-0j)
s=  1 force(s,n)=  (-0.0245791491069-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0448506451491
all forces: n= 

s=  0 force(s,n)=  (-0.0448506451491-0j)
s=  1 force(s,n)=  (-0.0422064442706-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0751875213624
all forces: n= 

s=  0 force(s,n)=  (-0.0751875213624-0j)
s=  1 force(s,n)=  (-0.0710505651227-0j)
actual force: n=  4 MOL[i].f[n]=  -0.06785155574
all forces: n= 

s=  0 force(s,n)=  (-0.06785155574-0j)
s=  1 force(s,n)=  (-0.064330388115-0j)
actual force: n=  5 MOL[i].f[n]=  -0.00670027110993
all forces: n= 

s=  0 force(s,n)=  (-0.00670027110993-0j)
s=  1 force(s,n)=  (-0.0100675942058-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0156984348451
all forces: n= 

s=  0 force(s,n)=  (-0.0156984348451-0j)
s=  1 force(s,n)=  (-0.0271171314725-0j)
actual force: n=  7 MOL[i].f[n]=  0.0170515301057
all forces: n= 

s=  0 force(s,n)=  (0.0170515301057-0j)
s=  1 force(s,n)=  (0.00788683556294-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0618362361536
all forces: n= 

s=  0 force(s,n)=  (-0.0618362361536-0j)
s=  1 force(s,n)=  (-0.056953297642-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0164074418605
all forces: n= 

s=  0 force(s,n)=  (-0.0164074418605-0j)
s=  1 force(s,n)=  (-0.0155235374857-0j)
actual force: n=  10 MOL[i].f[n]=  -0.00371874981453
all forces: n= 

s=  0 force(s,n)=  (-0.00371874981453-0j)
s=  1 force(s,n)=  (-0.00299391455713-0j)
actual force: n=  11 MOL[i].f[n]=  0.0680706282837
all forces: n= 

s=  0 force(s,n)=  (0.0680706282837-0j)
s=  1 force(s,n)=  (0.0629605070959-0j)
actual force: n=  12 MOL[i].f[n]=  0.0812003657853
all forces: n= 

s=  0 force(s,n)=  (0.0812003657853-0j)
s=  1 force(s,n)=  (0.0771617112987-0j)
actual force: n=  13 MOL[i].f[n]=  0.00348621658098
all forces: n= 

s=  0 force(s,n)=  (0.00348621658098-0j)
s=  1 force(s,n)=  (0.00250995015018-0j)
actual force: n=  14 MOL[i].f[n]=  -0.126484160034
all forces: n= 

s=  0 force(s,n)=  (-0.126484160034-0j)
s=  1 force(s,n)=  (-0.124762952045-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0349883618248
all forces: n= 

s=  0 force(s,n)=  (-0.0349883618248-0j)
s=  1 force(s,n)=  (-0.0316920066906-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0629839128042
all forces: n= 

s=  0 force(s,n)=  (-0.0629839128042-0j)
s=  1 force(s,n)=  (-0.0616339295876-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0434974455226
all forces: n= 

s=  0 force(s,n)=  (-0.0434974455226-0j)
s=  1 force(s,n)=  (-0.0466969768312-0j)
actual force: n=  18 MOL[i].f[n]=  0.143798097894
all forces: n= 

s=  0 force(s,n)=  (0.143798097894-0j)
s=  1 force(s,n)=  (0.143647763551-0j)
actual force: n=  19 MOL[i].f[n]=  0.0572044872458
all forces: n= 

s=  0 force(s,n)=  (0.0572044872458-0j)
s=  1 force(s,n)=  (0.0566943478541-0j)
actual force: n=  20 MOL[i].f[n]=  0.021557881255
all forces: n= 

s=  0 force(s,n)=  (0.021557881255-0j)
s=  1 force(s,n)=  (0.0222060144344-0j)
actual force: n=  21 MOL[i].f[n]=  0.0498643809995
all forces: n= 

s=  0 force(s,n)=  (0.0498643809995-0j)
s=  1 force(s,n)=  (0.0484568831418-0j)
actual force: n=  22 MOL[i].f[n]=  0.0802526301012
all forces: n= 

s=  0 force(s,n)=  (0.0802526301012-0j)
s=  1 force(s,n)=  (0.0796052735048-0j)
actual force: n=  23 MOL[i].f[n]=  0.120456977227
all forces: n= 

s=  0 force(s,n)=  (0.120456977227-0j)
s=  1 force(s,n)=  (0.121119569702-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0824902658074
all forces: n= 

s=  0 force(s,n)=  (-0.0824902658074-0j)
s=  1 force(s,n)=  (-0.0821039487706-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0382594433964
all forces: n= 

s=  0 force(s,n)=  (-0.0382594433964-0j)
s=  1 force(s,n)=  (-0.0379579876143-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0124881328903
all forces: n= 

s=  0 force(s,n)=  (-0.0124881328903-0j)
s=  1 force(s,n)=  (-0.0122093058081-0j)
actual force: n=  27 MOL[i].f[n]=  0.0069472296729
all forces: n= 

s=  0 force(s,n)=  (0.0069472296729-0j)
s=  1 force(s,n)=  (0.00706611238988-0j)
actual force: n=  28 MOL[i].f[n]=  0.00529649306248
all forces: n= 

s=  0 force(s,n)=  (0.00529649306248-0j)
s=  1 force(s,n)=  (0.00494226710965-0j)
actual force: n=  29 MOL[i].f[n]=  0.0126323362173
all forces: n= 

s=  0 force(s,n)=  (0.0126323362173-0j)
s=  1 force(s,n)=  (0.0128726525125-0j)
actual force: n=  30 MOL[i].f[n]=  0.000796852863487
all forces: n= 

s=  0 force(s,n)=  (0.000796852863487-0j)
s=  1 force(s,n)=  (0.000866526589916-0j)
actual force: n=  31 MOL[i].f[n]=  0.0128214134592
all forces: n= 

s=  0 force(s,n)=  (0.0128214134592-0j)
s=  1 force(s,n)=  (0.0126340969614-0j)
actual force: n=  32 MOL[i].f[n]=  0.0136460649726
all forces: n= 

s=  0 force(s,n)=  (0.0136460649726-0j)
s=  1 force(s,n)=  (0.013718371539-0j)
actual force: n=  33 MOL[i].f[n]=  0.00832539529167
all forces: n= 

s=  0 force(s,n)=  (0.00832539529167-0j)
s=  1 force(s,n)=  (0.059745435745-0j)
actual force: n=  34 MOL[i].f[n]=  0.00332047020277
all forces: n= 

s=  0 force(s,n)=  (0.00332047020277-0j)
s=  1 force(s,n)=  (-0.00270118488218-0j)
actual force: n=  35 MOL[i].f[n]=  0.00636001253921
all forces: n= 

s=  0 force(s,n)=  (0.00636001253921-0j)
s=  1 force(s,n)=  (0.0545568923909-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0294683998022
all forces: n= 

s=  0 force(s,n)=  (-0.0294683998022-0j)
s=  1 force(s,n)=  (-0.0328916240664-0j)
actual force: n=  37 MOL[i].f[n]=  0.0499427089686
all forces: n= 

s=  0 force(s,n)=  (0.0499427089686-0j)
s=  1 force(s,n)=  (0.0512963059669-0j)
actual force: n=  38 MOL[i].f[n]=  -0.000142960722404
all forces: n= 

s=  0 force(s,n)=  (-0.000142960722404-0j)
s=  1 force(s,n)=  (0.00304466385471-0j)
actual force: n=  39 MOL[i].f[n]=  0.00610718220974
all forces: n= 

s=  0 force(s,n)=  (0.00610718220974-0j)
s=  1 force(s,n)=  (-0.109217624369-0j)
actual force: n=  40 MOL[i].f[n]=  0.0339585624711
all forces: n= 

s=  0 force(s,n)=  (0.0339585624711-0j)
s=  1 force(s,n)=  (0.0423044249683-0j)
actual force: n=  41 MOL[i].f[n]=  0.0258460426802
all forces: n= 

s=  0 force(s,n)=  (0.0258460426802-0j)
s=  1 force(s,n)=  (0.0241422332941-0j)
actual force: n=  42 MOL[i].f[n]=  0.0317955675636
all forces: n= 

s=  0 force(s,n)=  (0.0317955675636-0j)
s=  1 force(s,n)=  (0.0585872432021-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0696000734625
all forces: n= 

s=  0 force(s,n)=  (-0.0696000734625-0j)
s=  1 force(s,n)=  (-0.0807780952055-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00965015073702
all forces: n= 

s=  0 force(s,n)=  (-0.00965015073702-0j)
s=  1 force(s,n)=  (-0.0100679471334-0j)
actual force: n=  45 MOL[i].f[n]=  -0.184747044025
all forces: n= 

s=  0 force(s,n)=  (-0.184747044025-0j)
s=  1 force(s,n)=  (-0.0882617371903-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0604133638624
all forces: n= 

s=  0 force(s,n)=  (-0.0604133638624-0j)
s=  1 force(s,n)=  (-0.0126788020816-0j)
actual force: n=  47 MOL[i].f[n]=  0.159010107999
all forces: n= 

s=  0 force(s,n)=  (0.159010107999-0j)
s=  1 force(s,n)=  (0.038507368167-0j)
actual force: n=  48 MOL[i].f[n]=  0.249270547739
all forces: n= 

s=  0 force(s,n)=  (0.249270547739-0j)
s=  1 force(s,n)=  (0.16480610546-0j)
actual force: n=  49 MOL[i].f[n]=  0.0454940116347
all forces: n= 

s=  0 force(s,n)=  (0.0454940116347-0j)
s=  1 force(s,n)=  (0.0405536272498-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0562663718867
all forces: n= 

s=  0 force(s,n)=  (-0.0562663718867-0j)
s=  1 force(s,n)=  (-0.0295871993816-0j)
actual force: n=  51 MOL[i].f[n]=  0.0162559084745
all forces: n= 

s=  0 force(s,n)=  (0.0162559084745-0j)
s=  1 force(s,n)=  (0.00096910301984-0j)
actual force: n=  52 MOL[i].f[n]=  0.0153373506922
all forces: n= 

s=  0 force(s,n)=  (0.0153373506922-0j)
s=  1 force(s,n)=  (-0.00943414153987-0j)
actual force: n=  53 MOL[i].f[n]=  -0.252571982224
all forces: n= 

s=  0 force(s,n)=  (-0.252571982224-0j)
s=  1 force(s,n)=  (-0.145465255492-0j)
actual force: n=  54 MOL[i].f[n]=  0.0981503767317
all forces: n= 

s=  0 force(s,n)=  (0.0981503767317-0j)
s=  1 force(s,n)=  (0.103594157468-0j)
actual force: n=  55 MOL[i].f[n]=  0.0167468877061
all forces: n= 

s=  0 force(s,n)=  (0.0167468877061-0j)
s=  1 force(s,n)=  (0.021118320946-0j)
actual force: n=  56 MOL[i].f[n]=  0.0549541871097
all forces: n= 

s=  0 force(s,n)=  (0.0549541871097-0j)
s=  1 force(s,n)=  (0.00175591859312-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0325466132016
all forces: n= 

s=  0 force(s,n)=  (-0.0325466132016-0j)
s=  1 force(s,n)=  (-0.024202390523-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00295624077556
all forces: n= 

s=  0 force(s,n)=  (-0.00295624077556-0j)
s=  1 force(s,n)=  (-0.014227351518-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0434099525247
all forces: n= 

s=  0 force(s,n)=  (-0.0434099525247-0j)
s=  1 force(s,n)=  (-0.0395010929581-0j)
actual force: n=  60 MOL[i].f[n]=  0.00495308522452
all forces: n= 

s=  0 force(s,n)=  (0.00495308522452-0j)
s=  1 force(s,n)=  (0.088149490728-0j)
actual force: n=  61 MOL[i].f[n]=  0.0110966881098
all forces: n= 

s=  0 force(s,n)=  (0.0110966881098-0j)
s=  1 force(s,n)=  (0.0257007267729-0j)
actual force: n=  62 MOL[i].f[n]=  0.133131196413
all forces: n= 

s=  0 force(s,n)=  (0.133131196413-0j)
s=  1 force(s,n)=  (0.105201701621-0j)
actual force: n=  63 MOL[i].f[n]=  0.104644284028
all forces: n= 

s=  0 force(s,n)=  (0.104644284028-0j)
s=  1 force(s,n)=  (0.105252971478-0j)
actual force: n=  64 MOL[i].f[n]=  0.00652303121235
all forces: n= 

s=  0 force(s,n)=  (0.00652303121235-0j)
s=  1 force(s,n)=  (0.0109071422379-0j)
actual force: n=  65 MOL[i].f[n]=  0.0305304150712
all forces: n= 

s=  0 force(s,n)=  (0.0305304150712-0j)
s=  1 force(s,n)=  (0.0265194249814-0j)
actual force: n=  66 MOL[i].f[n]=  -0.117945295653
all forces: n= 

s=  0 force(s,n)=  (-0.117945295653-0j)
s=  1 force(s,n)=  (-0.161880107453-0j)
actual force: n=  67 MOL[i].f[n]=  0.0156793129332
all forces: n= 

s=  0 force(s,n)=  (0.0156793129332-0j)
s=  1 force(s,n)=  (0.000376244856881-0j)
actual force: n=  68 MOL[i].f[n]=  0.0331271135548
all forces: n= 

s=  0 force(s,n)=  (0.0331271135548-0j)
s=  1 force(s,n)=  (0.0522467356582-0j)
actual force: n=  69 MOL[i].f[n]=  -0.174382746475
all forces: n= 

s=  0 force(s,n)=  (-0.174382746475-0j)
s=  1 force(s,n)=  (-0.174018398865-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0508051845583
all forces: n= 

s=  0 force(s,n)=  (-0.0508051845583-0j)
s=  1 force(s,n)=  (-0.0509548031448-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0272525625393
all forces: n= 

s=  0 force(s,n)=  (-0.0272525625393-0j)
s=  1 force(s,n)=  (-0.0264571366105-0j)
actual force: n=  72 MOL[i].f[n]=  -0.000911726423661
all forces: n= 

s=  0 force(s,n)=  (-0.000911726423661-0j)
s=  1 force(s,n)=  (-0.000490899817351-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00226537836828
all forces: n= 

s=  0 force(s,n)=  (-0.00226537836828-0j)
s=  1 force(s,n)=  (0.00109759550397-0j)
actual force: n=  74 MOL[i].f[n]=  0.0111403658808
all forces: n= 

s=  0 force(s,n)=  (0.0111403658808-0j)
s=  1 force(s,n)=  (0.0101173362417-0j)
actual force: n=  75 MOL[i].f[n]=  0.00714301612533
all forces: n= 

s=  0 force(s,n)=  (0.00714301612533-0j)
s=  1 force(s,n)=  (0.00710092078643-0j)
actual force: n=  76 MOL[i].f[n]=  0.00993273173832
all forces: n= 

s=  0 force(s,n)=  (0.00993273173832-0j)
s=  1 force(s,n)=  (0.0046425877073-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00531245771004
all forces: n= 

s=  0 force(s,n)=  (-0.00531245771004-0j)
s=  1 force(s,n)=  (-0.0049941877077-0j)
half  4.97342119202 -1.55543935334 -0.0751875213624 -113.52428886
end  4.97342119202 -2.30731456697 -0.0751875213624 0.175069381928
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.97342119202 -2.30731456697 -0.0751875213624
n= 0 D(0,1,n)=  2.59975181865
n= 1 D(0,1,n)=  1.92572759824
n= 2 D(0,1,n)=  -3.54673574368
n= 3 D(0,1,n)=  -3.62101229057
n= 4 D(0,1,n)=  -0.144403305928
n= 5 D(0,1,n)=  5.65121976451
n= 6 D(0,1,n)=  5.36581025645
n= 7 D(0,1,n)=  1.27774479574
n= 8 D(0,1,n)=  -2.32607281655
n= 9 D(0,1,n)=  3.96378811898
n= 10 D(0,1,n)=  -6.32229999838
n= 11 D(0,1,n)=  1.11968666799
n= 12 D(0,1,n)=  -6.78007842053
n= 13 D(0,1,n)=  1.54772410431
n= 14 D(0,1,n)=  -2.93792014247
n= 15 D(0,1,n)=  2.18134174157
n= 16 D(0,1,n)=  0.144581120781
n= 17 D(0,1,n)=  1.97126005796
n= 18 D(0,1,n)=  -1.95167734733
n= 19 D(0,1,n)=  -0.752738795443
n= 20 D(0,1,n)=  -2.99072096196
n= 21 D(0,1,n)=  1.72267064803
n= 22 D(0,1,n)=  1.22024829386
n= 23 D(0,1,n)=  0.403649334194
n= 24 D(0,1,n)=  -0.261139941858
n= 25 D(0,1,n)=  0.557426855598
n= 26 D(0,1,n)=  0.288192353198
n= 27 D(0,1,n)=  -0.597998579662
n= 28 D(0,1,n)=  1.22007458099
n= 29 D(0,1,n)=  1.69266952145
n= 30 D(0,1,n)=  0.425165326712
n= 31 D(0,1,n)=  -0.246420416322
n= 32 D(0,1,n)=  -0.703493997825
n= 33 D(0,1,n)=  -6.47522468696
n= 34 D(0,1,n)=  2.10990225524
n= 35 D(0,1,n)=  -2.38759577981
n= 36 D(0,1,n)=  -0.056169897527
n= 37 D(0,1,n)=  -0.450694276706
n= 38 D(0,1,n)=  -0.83164163059
n= 39 D(0,1,n)=  1.78358342203
n= 40 D(0,1,n)=  -1.12658576358
n= 41 D(0,1,n)=  2.47062056514
n= 42 D(0,1,n)=  0.196911918921
n= 43 D(0,1,n)=  -0.0757937770554
n= 44 D(0,1,n)=  -0.0776286544255
n= 45 D(0,1,n)=  0.47243385266
n= 46 D(0,1,n)=  -3.19107354155
n= 47 D(0,1,n)=  -3.24095358526
n= 48 D(0,1,n)=  -3.30022882641
n= 49 D(0,1,n)=  4.69158525226
n= 50 D(0,1,n)=  -0.566620811178
n= 51 D(0,1,n)=  -3.21484749176
n= 52 D(0,1,n)=  4.150348171
n= 53 D(0,1,n)=  -0.101883541303
n= 54 D(0,1,n)=  -2.28521468796
n= 55 D(0,1,n)=  -3.93254717479
n= 56 D(0,1,n)=  -0.0381899786136
n= 57 D(0,1,n)=  -0.301372056264
n= 58 D(0,1,n)=  -0.308159965934
n= 59 D(0,1,n)=  0.926315477971
n= 60 D(0,1,n)=  6.3660005216
n= 61 D(0,1,n)=  -3.9736779911
n= 62 D(0,1,n)=  4.73513572154
n= 63 D(0,1,n)=  -1.78206899823
n= 64 D(0,1,n)=  -0.452661156687
n= 65 D(0,1,n)=  0.21731393749
n= 66 D(0,1,n)=  0.473741843094
n= 67 D(0,1,n)=  1.82414383267
n= 68 D(0,1,n)=  0.557961745881
n= 69 D(0,1,n)=  5.13254006626
n= 70 D(0,1,n)=  0.40545378336
n= 71 D(0,1,n)=  -0.242308981886
n= 72 D(0,1,n)=  -0.00858997865072
n= 73 D(0,1,n)=  -0.0744323371286
n= 74 D(0,1,n)=  -0.161742805755
n= 75 D(0,1,n)=  -0.0481163312712
n= 76 D(0,1,n)=  -0.0234721434359
n= 77 D(0,1,n)=  0.119484283988
v=  [0.00020346942399576326, 0.00091769443326451881, 0.00014765968134599575, -0.00013972510822226694, -0.00021735919599903859, 8.2718365962092505e-06, -9.7182549373582601e-05, -0.00051020001323583272, 0.00088711922702293183, -0.00042732561933170207, -0.00043234324959982802, 0.00052818328994041802, 0.00065722380500914286, 0.00029395948623721059, -0.00031725975528378399, -0.00064981635096209554, -0.00081766486576128467, -0.00026555316955931919, -0.0019468963349361355, 0.0011243142092877986, -0.0010706751549829964, 0.00011344215398273173, 0.00071559208461816765, -0.00062229185597760636, 0.001843104704673981, 0.0025225939084676133, 0.0004625406527965983, -0.0015856643939543447, -0.00065368211067785484, -0.00088619826217054768, -1.4671877410934356e-05, -0.0013169844791301461, -0.0011444850161458138, 0.00014866740446400542, 0.0001374972936825976, 5.8852580471683495e-05, -0.00039342855103934076, -0.0024274571658223919, -0.0025291896845927382, 0.00031255644835364286, 0.00066376130595321807, -0.00013188212995304084, -2.4731253340546306e-05, -0.0032244573115131577, 0.0024142164777184094, -0.00037761213072695117, 0.00045283257850987148, -0.00070703785954181174, 4.4999779855479273e-05, -3.3909057397111922e-05, 6.0097976934435486e-05, 0.00061601688187444006, -0.00029663299147098866, -0.00066620282003322445, -0.00013340776398729047, 0.0003337543286023353, -0.00040866970971155056, 0.00070691242192491533, -0.0014958493198111056, -0.0023791796386905622, -0.00052785698322182942, -0.00016464069159225674, 0.00096881071169562015, 0.0023721760867124217, -0.0014677030524371311, 0.00036922686568267063, 0.00017877133383155711, 0.00033661152063355857, 0.00044040307192039018, -0.0023918006936173657, -0.00080164793961378517, -0.0020803783198799965, 0.0013867282569724167, -0.0025151467328202049, 0.00065668290964317026, 0.0013001408991386684, 4.9156597918516526e-05, -0.00022858006819068274]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999730
Pold_max = 1.9999487
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999487
den_err = 1.9990947
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999859
Pold_max = 1.9999730
den_err = 1.9999051
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999964
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999902
Pold_max = 1.9999859
den_err = 1.9999966
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999955
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999902
Pold_max = 1.9999902
den_err = 1.9999955
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999782
Pold_max = 1.9999998
den_err = 0.39999910
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998814
Pold_max = 1.6005863
den_err = 0.31999340
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9318061
Pold_max = 1.5167550
den_err = 0.25597535
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5464245
Pold_max = 1.4566883
den_err = 0.19056189
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5329078
Pold_max = 1.3974188
den_err = 0.13427014
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5268587
Pold_max = 1.3418329
den_err = 0.10933973
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5231239
Pold_max = 1.3576958
den_err = 0.088534666
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5208104
Pold_max = 1.3915284
den_err = 0.071487371
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5194035
Pold_max = 1.4178475
den_err = 0.057636194
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5185852
Pold_max = 1.4384401
den_err = 0.046431733
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5181511
Pold_max = 1.4546328
den_err = 0.037390784
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5179669
Pold_max = 1.4674232
den_err = 0.030106092
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5179431
Pold_max = 1.4775688
den_err = 0.024241407
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5180196
Pold_max = 1.4856484
den_err = 0.019522146
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5181558
Pold_max = 1.4921074
den_err = 0.015725482
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5183246
Pold_max = 1.4972898
den_err = 0.012671277
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5185081
Pold_max = 1.5014630
den_err = 0.010214235
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5186943
Pold_max = 1.5048353
den_err = 0.0082373438
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5188759
Pold_max = 1.5075699
den_err = 0.0066464578
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5190484
Pold_max = 1.5097948
den_err = 0.0053658758
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5192092
Pold_max = 1.5116110
den_err = 0.0043347520
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5193572
Pold_max = 1.5130985
den_err = 0.0035041928
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5194921
Pold_max = 1.5143206
den_err = 0.0028349131
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5196141
Pold_max = 1.5153280
den_err = 0.0022953498
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5197240
Pold_max = 1.5161608
den_err = 0.0018601431
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5198225
Pold_max = 1.5168514
den_err = 0.0015089155
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5199106
Pold_max = 1.5174259
den_err = 0.0012604304
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5199892
Pold_max = 1.5179052
den_err = 0.0010566558
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5200593
Pold_max = 1.5183063
den_err = 0.00090985617
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5201218
Pold_max = 1.5186429
den_err = 0.00078774478
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5201775
Pold_max = 1.5189262
den_err = 0.00068455913
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5202272
Pold_max = 1.5191653
den_err = 0.00059703356
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5202715
Pold_max = 1.5193677
den_err = 0.00052250418
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5203111
Pold_max = 1.5195396
den_err = 0.00045879395
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5203465
Pold_max = 1.5196860
den_err = 0.00040412014
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5203783
Pold_max = 1.5198110
den_err = 0.00035701973
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5204067
Pold_max = 1.5199181
den_err = 0.00031628919
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5204324
Pold_max = 1.5200101
den_err = 0.00028093598
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5204554
Pold_max = 1.5200895
den_err = 0.00025013928
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5204763
Pold_max = 1.5201580
den_err = 0.00022321836
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5204951
Pold_max = 1.5202175
den_err = 0.00019960690
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5205122
Pold_max = 1.5202693
den_err = 0.00017883225
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5205278
Pold_max = 1.5203144
den_err = 0.00016049861
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5205419
Pold_max = 1.5203540
den_err = 0.00014427338
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5205548
Pold_max = 1.5203888
den_err = 0.00012987602
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5205666
Pold_max = 1.5204194
den_err = 0.00011706907
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5205774
Pold_max = 1.5204465
den_err = 0.00010565074
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5205873
Pold_max = 1.5204705
den_err = 9.5448916e-05
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5205964
Pold_max = 1.5204919
den_err = 8.6316238e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5206047
Pold_max = 1.5205109
den_err = 7.8126040e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5206124
Pold_max = 1.5205280
den_err = 7.0769050e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5206196
Pold_max = 1.5205434
den_err = 6.4237071e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5206261
Pold_max = 1.5205572
den_err = 5.8552452e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5206322
Pold_max = 1.5205697
den_err = 5.3390575e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5206379
Pold_max = 1.5205810
den_err = 4.8699065e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5206431
Pold_max = 1.5205912
den_err = 4.4431656e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5206479
Pold_max = 1.5206005
den_err = 4.0547324e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5206524
Pold_max = 1.5206091
den_err = 3.7598079e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5206566
Pold_max = 1.5206168
den_err = 3.4885757e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5206605
Pold_max = 1.5206240
den_err = 3.2364212e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5206641
Pold_max = 1.5206305
den_err = 3.0020856e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5206675
Pold_max = 1.5206365
den_err = 2.7843796e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5206707
Pold_max = 1.5206420
den_err = 2.5821821e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5206736
Pold_max = 1.5206471
den_err = 2.3944377e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5206763
Pold_max = 1.5206518
den_err = 2.2201551e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5206789
Pold_max = 1.5206562
den_err = 2.0584039e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5206812
Pold_max = 1.5206602
den_err = 1.9083124e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5206834
Pold_max = 1.5206639
den_err = 1.7690645e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5206855
Pold_max = 1.5206674
den_err = 1.6398972e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5206874
Pold_max = 1.5206706
den_err = 1.5200976e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5206892
Pold_max = 1.5206736
den_err = 1.4090006e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5206909
Pold_max = 1.5206764
den_err = 1.3059855e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5206925
Pold_max = 1.5206789
den_err = 1.2104740e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5206940
Pold_max = 1.5206813
den_err = 1.1219274e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5206953
Pold_max = 1.5206836
den_err = 1.0427540e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5206966
Pold_max = 1.5206856
den_err = 9.7113505e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8160000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.7290000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -514.99548
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3080000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -515.25946
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3220000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.175
actual force: n=  0 MOL[i].f[n]=  -0.0997036932747
all forces: n= 

s=  0 force(s,n)=  (-0.0997036932747-0j)
s=  1 force(s,n)=  (-0.102055422706-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0552807166101
all forces: n= 

s=  0 force(s,n)=  (-0.0552807166101-0j)
s=  1 force(s,n)=  (-0.0545154998579-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0767964111802
all forces: n= 

s=  0 force(s,n)=  (-0.0767964111802-0j)
s=  1 force(s,n)=  (-0.0741347928751-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0698245123419
all forces: n= 

s=  0 force(s,n)=  (-0.0698245123419-0j)
s=  1 force(s,n)=  (-0.0667404262797-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0689043380699
all forces: n= 

s=  0 force(s,n)=  (-0.0689043380699-0j)
s=  1 force(s,n)=  (-0.0663072357077-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0115138767323
all forces: n= 

s=  0 force(s,n)=  (-0.0115138767323-0j)
s=  1 force(s,n)=  (-0.0155058128032-0j)
actual force: n=  6 MOL[i].f[n]=  -0.00365828936705
all forces: n= 

s=  0 force(s,n)=  (-0.00365828936705-0j)
s=  1 force(s,n)=  (-0.0148717844395-0j)
actual force: n=  7 MOL[i].f[n]=  0.00783284474058
all forces: n= 

s=  0 force(s,n)=  (0.00783284474058-0j)
s=  1 force(s,n)=  (0.000196128914634-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0871691536101
all forces: n= 

s=  0 force(s,n)=  (-0.0871691536101-0j)
s=  1 force(s,n)=  (-0.0814972230295-0j)
actual force: n=  9 MOL[i].f[n]=  0.0609716776683
all forces: n= 

s=  0 force(s,n)=  (0.0609716776683-0j)
s=  1 force(s,n)=  (0.0616561993153-0j)
actual force: n=  10 MOL[i].f[n]=  0.0205648373009
all forces: n= 

s=  0 force(s,n)=  (0.0205648373009-0j)
s=  1 force(s,n)=  (0.0211298041732-0j)
actual force: n=  11 MOL[i].f[n]=  0.0619106856566
all forces: n= 

s=  0 force(s,n)=  (0.0619106856566-0j)
s=  1 force(s,n)=  (0.0568052897242-0j)
actual force: n=  12 MOL[i].f[n]=  0.0305071244605
all forces: n= 

s=  0 force(s,n)=  (0.0305071244605-0j)
s=  1 force(s,n)=  (0.0274812363098-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0159424863531
all forces: n= 

s=  0 force(s,n)=  (-0.0159424863531-0j)
s=  1 force(s,n)=  (-0.0163991721655-0j)
actual force: n=  14 MOL[i].f[n]=  -0.119396578518
all forces: n= 

s=  0 force(s,n)=  (-0.119396578518-0j)
s=  1 force(s,n)=  (-0.117562799051-0j)
actual force: n=  15 MOL[i].f[n]=  0.00452167398794
all forces: n= 

s=  0 force(s,n)=  (0.00452167398794-0j)
s=  1 force(s,n)=  (0.00692650647094-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0411471302579
all forces: n= 

s=  0 force(s,n)=  (-0.0411471302579-0j)
s=  1 force(s,n)=  (-0.0402209575404-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0335025459264
all forces: n= 

s=  0 force(s,n)=  (-0.0335025459264-0j)
s=  1 force(s,n)=  (-0.0366712519022-0j)
actual force: n=  18 MOL[i].f[n]=  0.188719193379
all forces: n= 

s=  0 force(s,n)=  (0.188719193379-0j)
s=  1 force(s,n)=  (0.188610964485-0j)
actual force: n=  19 MOL[i].f[n]=  0.0725309194409
all forces: n= 

s=  0 force(s,n)=  (0.0725309194409-0j)
s=  1 force(s,n)=  (0.0719072007061-0j)
actual force: n=  20 MOL[i].f[n]=  0.0336318229566
all forces: n= 

s=  0 force(s,n)=  (0.0336318229566-0j)
s=  1 force(s,n)=  (0.0342745492032-0j)
actual force: n=  21 MOL[i].f[n]=  0.0498590454637
all forces: n= 

s=  0 force(s,n)=  (0.0498590454637-0j)
s=  1 force(s,n)=  (0.0481694728422-0j)
actual force: n=  22 MOL[i].f[n]=  0.0819702531635
all forces: n= 

s=  0 force(s,n)=  (0.0819702531635-0j)
s=  1 force(s,n)=  (0.0813233973505-0j)
actual force: n=  23 MOL[i].f[n]=  0.121722366099
all forces: n= 

s=  0 force(s,n)=  (0.121722366099-0j)
s=  1 force(s,n)=  (0.122383194229-0j)
actual force: n=  24 MOL[i].f[n]=  -0.140328316483
all forces: n= 

s=  0 force(s,n)=  (-0.140328316483-0j)
s=  1 force(s,n)=  (-0.139932952398-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0603134560108
all forces: n= 

s=  0 force(s,n)=  (-0.0603134560108-0j)
s=  1 force(s,n)=  (-0.0599528614631-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0173156114325
all forces: n= 

s=  0 force(s,n)=  (-0.0173156114325-0j)
s=  1 force(s,n)=  (-0.0170232254449-0j)
actual force: n=  27 MOL[i].f[n]=  0.0152546290108
all forces: n= 

s=  0 force(s,n)=  (0.0152546290108-0j)
s=  1 force(s,n)=  (0.0153450986965-0j)
actual force: n=  28 MOL[i].f[n]=  0.016013246379
all forces: n= 

s=  0 force(s,n)=  (0.016013246379-0j)
s=  1 force(s,n)=  (0.0156583914428-0j)
actual force: n=  29 MOL[i].f[n]=  0.0291993516846
all forces: n= 

s=  0 force(s,n)=  (0.0291993516846-0j)
s=  1 force(s,n)=  (0.029488574006-0j)
actual force: n=  30 MOL[i].f[n]=  -0.00812410108089
all forces: n= 

s=  0 force(s,n)=  (-0.00812410108089-0j)
s=  1 force(s,n)=  (-0.00806106367459-0j)
actual force: n=  31 MOL[i].f[n]=  0.0172827947371
all forces: n= 

s=  0 force(s,n)=  (0.0172827947371-0j)
s=  1 force(s,n)=  (0.0171319794181-0j)
actual force: n=  32 MOL[i].f[n]=  0.0260034051012
all forces: n= 

s=  0 force(s,n)=  (0.0260034051012-0j)
s=  1 force(s,n)=  (0.0260795054216-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0132981996113
all forces: n= 

s=  0 force(s,n)=  (-0.0132981996113-0j)
s=  1 force(s,n)=  (0.0402186072449-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0540621256107
all forces: n= 

s=  0 force(s,n)=  (-0.0540621256107-0j)
s=  1 force(s,n)=  (-0.0586138683732-0j)
actual force: n=  35 MOL[i].f[n]=  0.000342418561039
all forces: n= 

s=  0 force(s,n)=  (0.000342418561039-0j)
s=  1 force(s,n)=  (0.0490464080657-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0240091880516
all forces: n= 

s=  0 force(s,n)=  (-0.0240091880516-0j)
s=  1 force(s,n)=  (-0.0278835789177-0j)
actual force: n=  37 MOL[i].f[n]=  0.108724905655
all forces: n= 

s=  0 force(s,n)=  (0.108724905655-0j)
s=  1 force(s,n)=  (0.109930777489-0j)
actual force: n=  38 MOL[i].f[n]=  0.0110276969862
all forces: n= 

s=  0 force(s,n)=  (0.0110276969862-0j)
s=  1 force(s,n)=  (0.0127753872511-0j)
actual force: n=  39 MOL[i].f[n]=  0.0307504824421
all forces: n= 

s=  0 force(s,n)=  (0.0307504824421-0j)
s=  1 force(s,n)=  (-0.088163123275-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0257872618484
all forces: n= 

s=  0 force(s,n)=  (-0.0257872618484-0j)
s=  1 force(s,n)=  (-0.0140024143715-0j)
actual force: n=  41 MOL[i].f[n]=  0.0360481389197
all forces: n= 

s=  0 force(s,n)=  (0.0360481389197-0j)
s=  1 force(s,n)=  (0.036727317505-0j)
actual force: n=  42 MOL[i].f[n]=  0.00640299907159
all forces: n= 

s=  0 force(s,n)=  (0.00640299907159-0j)
s=  1 force(s,n)=  (0.0353469861969-0j)
actual force: n=  43 MOL[i].f[n]=  -0.00806223642823
all forces: n= 

s=  0 force(s,n)=  (-0.00806223642823-0j)
s=  1 force(s,n)=  (-0.0243151342397-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0121975544763
all forces: n= 

s=  0 force(s,n)=  (-0.0121975544763-0j)
s=  1 force(s,n)=  (-0.0116812814279-0j)
actual force: n=  45 MOL[i].f[n]=  -0.168481128531
all forces: n= 

s=  0 force(s,n)=  (-0.168481128531-0j)
s=  1 force(s,n)=  (-0.0805635615412-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0593530579689
all forces: n= 

s=  0 force(s,n)=  (-0.0593530579689-0j)
s=  1 force(s,n)=  (-0.0123921728447-0j)
actual force: n=  47 MOL[i].f[n]=  0.171347699081
all forces: n= 

s=  0 force(s,n)=  (0.171347699081-0j)
s=  1 force(s,n)=  (0.0414951312575-0j)
actual force: n=  48 MOL[i].f[n]=  0.236441754903
all forces: n= 

s=  0 force(s,n)=  (0.236441754903-0j)
s=  1 force(s,n)=  (0.158389700573-0j)
actual force: n=  49 MOL[i].f[n]=  0.0280119770103
all forces: n= 

s=  0 force(s,n)=  (0.0280119770103-0j)
s=  1 force(s,n)=  (0.02269462267-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0920303462317
all forces: n= 

s=  0 force(s,n)=  (-0.0920303462317-0j)
s=  1 force(s,n)=  (-0.0628264901047-0j)
actual force: n=  51 MOL[i].f[n]=  0.01030871115
all forces: n= 

s=  0 force(s,n)=  (0.01030871115-0j)
s=  1 force(s,n)=  (-0.000946349228939-0j)
actual force: n=  52 MOL[i].f[n]=  0.0259957612632
all forces: n= 

s=  0 force(s,n)=  (0.0259957612632-0j)
s=  1 force(s,n)=  (0.000410959962213-0j)
actual force: n=  53 MOL[i].f[n]=  -0.220153143154
all forces: n= 

s=  0 force(s,n)=  (-0.220153143154-0j)
s=  1 force(s,n)=  (-0.108399650319-0j)
actual force: n=  54 MOL[i].f[n]=  0.051115084454
all forces: n= 

s=  0 force(s,n)=  (0.051115084454-0j)
s=  1 force(s,n)=  (0.0553474429071-0j)
actual force: n=  55 MOL[i].f[n]=  0.00206010033412
all forces: n= 

s=  0 force(s,n)=  (0.00206010033412-0j)
s=  1 force(s,n)=  (0.00586196823871-0j)
actual force: n=  56 MOL[i].f[n]=  0.0569050585331
all forces: n= 

s=  0 force(s,n)=  (0.0569050585331-0j)
s=  1 force(s,n)=  (0.00118866621863-0j)
actual force: n=  57 MOL[i].f[n]=  -0.028718190271
all forces: n= 

s=  0 force(s,n)=  (-0.028718190271-0j)
s=  1 force(s,n)=  (-0.0205638525934-0j)
actual force: n=  58 MOL[i].f[n]=  0.0152617113334
all forces: n= 

s=  0 force(s,n)=  (0.0152617113334-0j)
s=  1 force(s,n)=  (0.00492810876704-0j)
actual force: n=  59 MOL[i].f[n]=  -0.00588872706991
all forces: n= 

s=  0 force(s,n)=  (-0.00588872706991-0j)
s=  1 force(s,n)=  (-0.00264043938935-0j)
actual force: n=  60 MOL[i].f[n]=  0.054857203031
all forces: n= 

s=  0 force(s,n)=  (0.054857203031-0j)
s=  1 force(s,n)=  (0.133156046903-0j)
actual force: n=  61 MOL[i].f[n]=  0.000551250097644
all forces: n= 

s=  0 force(s,n)=  (0.000551250097644-0j)
s=  1 force(s,n)=  (0.0148691013193-0j)
actual force: n=  62 MOL[i].f[n]=  0.0954534110703
all forces: n= 

s=  0 force(s,n)=  (0.0954534110703-0j)
s=  1 force(s,n)=  (0.0675301834883-0j)
actual force: n=  63 MOL[i].f[n]=  0.0677708707905
all forces: n= 

s=  0 force(s,n)=  (0.0677708707905-0j)
s=  1 force(s,n)=  (0.0685434957694-0j)
actual force: n=  64 MOL[i].f[n]=  0.00650502899842
all forces: n= 

s=  0 force(s,n)=  (0.00650502899842-0j)
s=  1 force(s,n)=  (0.0107813848369-0j)
actual force: n=  65 MOL[i].f[n]=  0.0238265151238
all forces: n= 

s=  0 force(s,n)=  (0.0238265151238-0j)
s=  1 force(s,n)=  (0.0202405375169-0j)
actual force: n=  66 MOL[i].f[n]=  -0.12565783299
all forces: n= 

s=  0 force(s,n)=  (-0.12565783299-0j)
s=  1 force(s,n)=  (-0.164695212016-0j)
actual force: n=  67 MOL[i].f[n]=  0.00985136165315
all forces: n= 

s=  0 force(s,n)=  (0.00985136165315-0j)
s=  1 force(s,n)=  (-0.00312644159682-0j)
actual force: n=  68 MOL[i].f[n]=  0.00393427520925
all forces: n= 

s=  0 force(s,n)=  (0.00393427520925-0j)
s=  1 force(s,n)=  (0.0252287749372-0j)
actual force: n=  69 MOL[i].f[n]=  -0.117851068851
all forces: n= 

s=  0 force(s,n)=  (-0.117851068851-0j)
s=  1 force(s,n)=  (-0.117556516163-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0328468856199
all forces: n= 

s=  0 force(s,n)=  (-0.0328468856199-0j)
s=  1 force(s,n)=  (-0.0331160731906-0j)
actual force: n=  71 MOL[i].f[n]=  -0.015448992029
all forces: n= 

s=  0 force(s,n)=  (-0.015448992029-0j)
s=  1 force(s,n)=  (-0.0147580700311-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0019118337948
all forces: n= 

s=  0 force(s,n)=  (-0.0019118337948-0j)
s=  1 force(s,n)=  (-0.00128384089678-0j)
actual force: n=  73 MOL[i].f[n]=  -0.000664942153703
all forces: n= 

s=  0 force(s,n)=  (-0.000664942153703-0j)
s=  1 force(s,n)=  (0.00227814193213-0j)
actual force: n=  74 MOL[i].f[n]=  0.012892048392
all forces: n= 

s=  0 force(s,n)=  (0.012892048392-0j)
s=  1 force(s,n)=  (0.0120146437218-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00591409516524
all forces: n= 

s=  0 force(s,n)=  (-0.00591409516524-0j)
s=  1 force(s,n)=  (-0.00587407358515-0j)
actual force: n=  76 MOL[i].f[n]=  0.00920764482445
all forces: n= 

s=  0 force(s,n)=  (0.00920764482445-0j)
s=  1 force(s,n)=  (0.00385986413007-0j)
actual force: n=  77 MOL[i].f[n]=  0.00716804698595
all forces: n= 

s=  0 force(s,n)=  (0.00716804698595-0j)
s=  1 force(s,n)=  (0.00742287383172-0j)
half  4.97062668985 -3.05918978059 -0.0698245123419 -113.525309828
end  4.97062668985 -3.75743490401 -0.0698245123419 0.176402817094
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.97062668985 -3.75743490401 -0.0698245123419
n= 0 D(0,1,n)=  -0.0837510035452
n= 1 D(0,1,n)=  0.503085027996
n= 2 D(0,1,n)=  -5.51806114848
n= 3 D(0,1,n)=  -2.4433937156
n= 4 D(0,1,n)=  0.764478552948
n= 5 D(0,1,n)=  6.24455464968
n= 6 D(0,1,n)=  2.95115120336
n= 7 D(0,1,n)=  0.0676750670926
n= 8 D(0,1,n)=  -1.64148339592
n= 9 D(0,1,n)=  0.665774455514
n= 10 D(0,1,n)=  -2.4236351921
n= 11 D(0,1,n)=  -2.71922025001
n= 12 D(0,1,n)=  -2.7105431621
n= 13 D(0,1,n)=  3.8115757388
n= 14 D(0,1,n)=  2.02320168884
n= 15 D(0,1,n)=  1.62496611723
n= 16 D(0,1,n)=  -4.72018014979
n= 17 D(0,1,n)=  1.09787981695
n= 18 D(0,1,n)=  -0.870593414391
n= 19 D(0,1,n)=  -0.330634722607
n= 20 D(0,1,n)=  -1.7443173169
n= 21 D(0,1,n)=  1.5388961454
n= 22 D(0,1,n)=  1.13414045717
n= 23 D(0,1,n)=  0.53644134951
n= 24 D(0,1,n)=  -0.143898721258
n= 25 D(0,1,n)=  0.611760713235
n= 26 D(0,1,n)=  0.228416916414
n= 27 D(0,1,n)=  0.617099205458
n= 28 D(0,1,n)=  0.837239634828
n= 29 D(0,1,n)=  0.714734945703
n= 30 D(0,1,n)=  -0.0363772737501
n= 31 D(0,1,n)=  -0.226237461195
n= 32 D(0,1,n)=  -0.372870742929
n= 33 D(0,1,n)=  -3.90865450006
n= 34 D(0,1,n)=  3.34472151689
n= 35 D(0,1,n)=  -3.61800647271
n= 36 D(0,1,n)=  -0.245595191664
n= 37 D(0,1,n)=  -1.01431010051
n= 38 D(0,1,n)=  0.446090059159
n= 39 D(0,1,n)=  -0.752603713114
n= 40 D(0,1,n)=  -2.00870538258
n= 41 D(0,1,n)=  4.37062259408
n= 42 D(0,1,n)=  0.0840723083797
n= 43 D(0,1,n)=  -0.00803549294421
n= 44 D(0,1,n)=  -0.051064031483
n= 45 D(0,1,n)=  5.1922209406
n= 46 D(0,1,n)=  2.17385423746
n= 47 D(0,1,n)=  2.4773419854
n= 48 D(0,1,n)=  -0.380444168199
n= 49 D(0,1,n)=  0.764975046248
n= 50 D(0,1,n)=  -0.304351475798
n= 51 D(0,1,n)=  0.746355833054
n= 52 D(0,1,n)=  2.18399268101
n= 53 D(0,1,n)=  4.09169278834
n= 54 D(0,1,n)=  -1.14777976711
n= 55 D(0,1,n)=  0.463153832894
n= 56 D(0,1,n)=  -0.314486335101
n= 57 D(0,1,n)=  -2.65301165706
n= 58 D(0,1,n)=  -2.16702015103
n= 59 D(0,1,n)=  -1.09967350229
n= 60 D(0,1,n)=  1.70213645375
n= 61 D(0,1,n)=  -3.63924074405
n= 62 D(0,1,n)=  -3.73601062891
n= 63 D(0,1,n)=  0.104923802171
n= 64 D(0,1,n)=  -0.0720070587721
n= 65 D(0,1,n)=  -0.0660288255777
n= 66 D(0,1,n)=  -2.86788989924
n= 67 D(0,1,n)=  -0.565501813373
n= 68 D(0,1,n)=  -1.24162435297
n= 69 D(0,1,n)=  3.05532301322
n= 70 D(0,1,n)=  0.372330110082
n= 71 D(0,1,n)=  0.194399758929
n= 72 D(0,1,n)=  -0.150742654162
n= 73 D(0,1,n)=  0.112036924791
n= 74 D(0,1,n)=  -0.0514183198468
n= 75 D(0,1,n)=  0.112359363119
n= 76 D(0,1,n)=  0.0304887275162
n= 77 D(0,1,n)=  0.0532402459044
v=  [0.0001123923066402992, 0.00086719672200805716, 7.7507859243828935e-05, -0.00020350825502431837, -0.00028030178396717433, -2.2458349956735311e-06, -0.00010052431575213494, -0.00050304488290681625, 0.00080749213426069234, -0.00037162934109001843, -0.00041355772582701817, 0.0005847373311990789, 0.00068509138807857782, 0.00027939637776223697, -0.00042632588750391489, -0.00064568590183913701, -0.00085525185866245593, -0.00029615700384892461, 0.00010732411457102472, 0.0019138178907581324, -0.00070459061829936424, 0.00065616104203210831, 0.0016078435153529631, 0.00070266385799175931, 0.00031562203477927223, 0.0018660780952150342, 0.00027405911860010814, -0.0014196167847924455, -0.0004793769031058078, -0.00056836145782185234, -0.00010310323553300185, -0.0011288601567554805, -0.00086143629407804201, 0.00013825078050148928, 9.5149844436837614e-05, 5.9120800643765109e-05, -0.0006547700934047845, -0.0012439796372913415, -0.0024091524999573181, 0.00033664363471175274, 0.00064356186410778832, -0.00010364523182776363, 4.4965799701576085e-05, -0.0033122152689475629, 0.0022814453197323161, -0.00053151591313846814, 0.00039861487354335884, -0.00055051552836973372, 0.00026098409048370383, -8.3207363055581436e-06, -2.3969707709014134e-05, 0.00062543366137731901, -0.00027288643884544763, -0.00086730784429749812, -8.6715265519601706e-05, 0.00033563618466736018, -0.00035668819805520437, 0.00039431309023427364, -0.0013297246191157723, -0.0024432788082130721, -0.00047774614224749859, -0.0001641371368272692, 0.0010560052903164493, 0.0031098663352016778, -0.0013968953971376426, 0.0006285800015843931, 6.3985684213883567e-05, 0.00034561052149225936, 0.00044399694525820114, -0.0036746170902710131, -0.0011591883833533922, -0.002248541582884598, 0.0013659178242494908, -0.0025223846705488269, 0.00079701367817052707, 0.0012357655962814181, 0.0001493823987577483, -0.0001505554198340969]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999736
Pold_max = 1.9999453
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999453
den_err = 1.9991533
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999860
Pold_max = 1.9999736
den_err = 1.9999102
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999964
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999905
Pold_max = 1.9999860
den_err = 1.9999965
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999905
Pold_max = 1.9999905
den_err = 1.9999957
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999789
Pold_max = 1.9999998
den_err = 0.39999915
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998849
Pold_max = 1.6005560
den_err = 0.31999362
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9337725
Pold_max = 1.5073251
den_err = 0.25597609
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5459346
Pold_max = 1.4486870
den_err = 0.19089254
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5257881
Pold_max = 1.3903187
den_err = 0.13405660
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5195992
Pold_max = 1.3356861
den_err = 0.10902459
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5157454
Pold_max = 1.3537517
den_err = 0.088219862
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5133279
Pold_max = 1.3869212
den_err = 0.071204794
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5118298
Pold_max = 1.4126860
den_err = 0.057394084
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5109311
Pold_max = 1.4328144
den_err = 0.046229261
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5104263
Pold_max = 1.4486175
den_err = 0.037223790
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5101798
Pold_max = 1.4610802
den_err = 0.029969502
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5101010
Pold_max = 1.4709494
den_err = 0.024130250
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5101288
Pold_max = 1.4787955
den_err = 0.019431952
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5102219
Pold_max = 1.4850566
den_err = 0.015652404
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5103525
Pold_max = 1.4900710
den_err = 0.012612083
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5105019
Pold_max = 1.4941012
den_err = 0.010166254
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5106579
Pold_max = 1.4973514
den_err = 0.0081983890
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5108125
Pold_max = 1.4999815
den_err = 0.0066147529
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5109608
Pold_max = 1.5021168
den_err = 0.0053399855
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5110999
Pold_max = 1.5038559
den_err = 0.0043135212
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5112284
Pold_max = 1.5052769
den_err = 0.0034866948
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5113457
Pold_max = 1.5064415
den_err = 0.0028204067
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5114519
Pold_max = 1.5073989
den_err = 0.0022832431
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5115475
Pold_max = 1.5081882
den_err = 0.0018499644
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5116331
Pold_max = 1.5088410
den_err = 0.0015002896
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5117095
Pold_max = 1.5093823
den_err = 0.0012267883
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5117775
Pold_max = 1.5098324
den_err = 0.0010279552
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5118380
Pold_max = 1.5102078
den_err = 0.00086125122
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5118917
Pold_max = 1.5105218
den_err = 0.00073521350
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5119395
Pold_max = 1.5107850
den_err = 0.00063719303
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5119819
Pold_max = 1.5110064
den_err = 0.00055427638
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5120196
Pold_max = 1.5111930
den_err = 0.00048386814
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5120532
Pold_max = 1.5113508
den_err = 0.00042384995
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5120831
Pold_max = 1.5114845
den_err = 0.00037387406
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5121098
Pold_max = 1.5115983
den_err = 0.00033039257
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5121337
Pold_max = 1.5116952
den_err = 0.00029230285
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5121552
Pold_max = 1.5117781
den_err = 0.00025889247
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5121744
Pold_max = 1.5118493
den_err = 0.00022954859
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5121918
Pold_max = 1.5119104
den_err = 0.00020381245
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5122074
Pold_max = 1.5119632
den_err = 0.00018275102
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5122216
Pold_max = 1.5120089
den_err = 0.00016474962
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5122345
Pold_max = 1.5120486
den_err = 0.00014863869
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5122461
Pold_max = 1.5120832
den_err = 0.00013420309
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5122568
Pold_max = 1.5121135
den_err = 0.00012125437
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5122665
Pold_max = 1.5121400
den_err = 0.00010962721
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5122755
Pold_max = 1.5121634
den_err = 9.9176331e-05
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5122837
Pold_max = 1.5121840
den_err = 8.9773905e-05
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5122912
Pold_max = 1.5122023
den_err = 8.1307232e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5122981
Pold_max = 1.5122186
den_err = 7.3676800e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5123045
Pold_max = 1.5122331
den_err = 6.6794597e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5123104
Pold_max = 1.5122461
den_err = 6.0582655e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5123159
Pold_max = 1.5122578
den_err = 5.5052267e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5123210
Pold_max = 1.5122683
den_err = 5.0681929e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5123257
Pold_max = 1.5122778
den_err = 4.6696395e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5123301
Pold_max = 1.5122865
den_err = 4.3056195e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5123342
Pold_max = 1.5122943
den_err = 3.9726693e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5123380
Pold_max = 1.5123015
den_err = 3.6677390e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5123416
Pold_max = 1.5123080
den_err = 3.3881348e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5123449
Pold_max = 1.5123140
den_err = 3.1314698e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5123480
Pold_max = 1.5123195
den_err = 2.9037109e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5123508
Pold_max = 1.5123246
den_err = 2.6970316e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5123535
Pold_max = 1.5123293
den_err = 2.5047264e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5123561
Pold_max = 1.5123336
den_err = 2.3258566e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5123584
Pold_max = 1.5123376
den_err = 2.1595347e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5123606
Pold_max = 1.5123413
den_err = 2.0049230e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5123627
Pold_max = 1.5123447
den_err = 1.8612326e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5123647
Pold_max = 1.5123479
den_err = 1.7277218e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5123665
Pold_max = 1.5123509
den_err = 1.6036940e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5123682
Pold_max = 1.5123536
den_err = 1.4895131e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5123698
Pold_max = 1.5123562
den_err = 1.3905230e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5123713
Pold_max = 1.5123586
den_err = 1.2978573e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5123727
Pold_max = 1.5123608
den_err = 1.2111524e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5123740
Pold_max = 1.5123629
den_err = 1.1300590e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5123752
Pold_max = 1.5123649
den_err = 1.0542422e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5123763
Pold_max = 1.5123667
den_err = 9.8338252e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8640000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.8840000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -514.38327
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.9000000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -514.64889
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.9470000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  18.595
actual force: n=  0 MOL[i].f[n]=  -0.109632802252
all forces: n= 

s=  0 force(s,n)=  (-0.109632802252-0j)
s=  1 force(s,n)=  (-0.111966717539-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0697262353143
all forces: n= 

s=  0 force(s,n)=  (-0.0697262353143-0j)
s=  1 force(s,n)=  (-0.0687410286803-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0894429379095
all forces: n= 

s=  0 force(s,n)=  (-0.0894429379095-0j)
s=  1 force(s,n)=  (-0.0863617128831-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0534423153722
all forces: n= 

s=  0 force(s,n)=  (-0.0534423153722-0j)
s=  1 force(s,n)=  (-0.0509126447668-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0527933027959
all forces: n= 

s=  0 force(s,n)=  (-0.0527933027959-0j)
s=  1 force(s,n)=  (-0.0507159627845-0j)
actual force: n=  5 MOL[i].f[n]=  0.0103592668303
all forces: n= 

s=  0 force(s,n)=  (0.0103592668303-0j)
s=  1 force(s,n)=  (0.00537330221411-0j)
actual force: n=  6 MOL[i].f[n]=  0.0060465298094
all forces: n= 

s=  0 force(s,n)=  (0.0060465298094-0j)
s=  1 force(s,n)=  (-0.00568435920586-0j)
actual force: n=  7 MOL[i].f[n]=  -0.000462884005404
all forces: n= 

s=  0 force(s,n)=  (-0.000462884005404-0j)
s=  1 force(s,n)=  (-0.00718482779114-0j)
actual force: n=  8 MOL[i].f[n]=  -0.107659753722
all forces: n= 

s=  0 force(s,n)=  (-0.107659753722-0j)
s=  1 force(s,n)=  (-0.100167007236-0j)
actual force: n=  9 MOL[i].f[n]=  0.111012811129
all forces: n= 

s=  0 force(s,n)=  (0.111012811129-0j)
s=  1 force(s,n)=  (0.111432515969-0j)
actual force: n=  10 MOL[i].f[n]=  0.0321055650772
all forces: n= 

s=  0 force(s,n)=  (0.0321055650772-0j)
s=  1 force(s,n)=  (0.0324475857802-0j)
actual force: n=  11 MOL[i].f[n]=  0.051410483239
all forces: n= 

s=  0 force(s,n)=  (0.051410483239-0j)
s=  1 force(s,n)=  (0.0458061547785-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0231253763708
all forces: n= 

s=  0 force(s,n)=  (-0.0231253763708-0j)
s=  1 force(s,n)=  (-0.0255377979746-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0339348092621
all forces: n= 

s=  0 force(s,n)=  (-0.0339348092621-0j)
s=  1 force(s,n)=  (-0.0340095585989-0j)
actual force: n=  14 MOL[i].f[n]=  -0.105497795072
all forces: n= 

s=  0 force(s,n)=  (-0.105497795072-0j)
s=  1 force(s,n)=  (-0.103391714037-0j)
actual force: n=  15 MOL[i].f[n]=  0.0444980804218
all forces: n= 

s=  0 force(s,n)=  (0.0444980804218-0j)
s=  1 force(s,n)=  (0.0463508613155-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0172064320152
all forces: n= 

s=  0 force(s,n)=  (-0.0172064320152-0j)
s=  1 force(s,n)=  (-0.0166116908099-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0217619280847
all forces: n= 

s=  0 force(s,n)=  (-0.0217619280847-0j)
s=  1 force(s,n)=  (-0.0253393364673-0j)
actual force: n=  18 MOL[i].f[n]=  0.184866926333
all forces: n= 

s=  0 force(s,n)=  (0.184866926333-0j)
s=  1 force(s,n)=  (0.184824619434-0j)
actual force: n=  19 MOL[i].f[n]=  0.0729196505974
all forces: n= 

s=  0 force(s,n)=  (0.0729196505974-0j)
s=  1 force(s,n)=  (0.0721502677763-0j)
actual force: n=  20 MOL[i].f[n]=  0.031175678369
all forces: n= 

s=  0 force(s,n)=  (0.031175678369-0j)
s=  1 force(s,n)=  (0.0318483260745-0j)
actual force: n=  21 MOL[i].f[n]=  0.0423442420962
all forces: n= 

s=  0 force(s,n)=  (0.0423442420962-0j)
s=  1 force(s,n)=  (0.0403241944067-0j)
actual force: n=  22 MOL[i].f[n]=  0.0664179241917
all forces: n= 

s=  0 force(s,n)=  (0.0664179241917-0j)
s=  1 force(s,n)=  (0.0657222295549-0j)
actual force: n=  23 MOL[i].f[n]=  0.0926367569328
all forces: n= 

s=  0 force(s,n)=  (0.0926367569328-0j)
s=  1 force(s,n)=  (0.0933583586802-0j)
actual force: n=  24 MOL[i].f[n]=  -0.168587972045
all forces: n= 

s=  0 force(s,n)=  (-0.168587972045-0j)
s=  1 force(s,n)=  (-0.168179339642-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0692975686833
all forces: n= 

s=  0 force(s,n)=  (-0.0692975686833-0j)
s=  1 force(s,n)=  (-0.0688460443206-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0205364914447
all forces: n= 

s=  0 force(s,n)=  (-0.0205364914447-0j)
s=  1 force(s,n)=  (-0.0202132444374-0j)
actual force: n=  27 MOL[i].f[n]=  0.0218608918316
all forces: n= 

s=  0 force(s,n)=  (0.0218608918316-0j)
s=  1 force(s,n)=  (0.0219127063322-0j)
actual force: n=  28 MOL[i].f[n]=  0.0233760768753
all forces: n= 

s=  0 force(s,n)=  (0.0233760768753-0j)
s=  1 force(s,n)=  (0.0229839099538-0j)
actual force: n=  29 MOL[i].f[n]=  0.0398801267767
all forces: n= 

s=  0 force(s,n)=  (0.0398801267767-0j)
s=  1 force(s,n)=  (0.0402295536045-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0139847940972
all forces: n= 

s=  0 force(s,n)=  (-0.0139847940972-0j)
s=  1 force(s,n)=  (-0.01391105316-0j)
actual force: n=  31 MOL[i].f[n]=  0.0203929252141
all forces: n= 

s=  0 force(s,n)=  (0.0203929252141-0j)
s=  1 force(s,n)=  (0.0202576091568-0j)
actual force: n=  32 MOL[i].f[n]=  0.0340691709695
all forces: n= 

s=  0 force(s,n)=  (0.0340691709695-0j)
s=  1 force(s,n)=  (0.0341567549707-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0309952708921
all forces: n= 

s=  0 force(s,n)=  (-0.0309952708921-0j)
s=  1 force(s,n)=  (0.0252911835743-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0934795250298
all forces: n= 

s=  0 force(s,n)=  (-0.0934795250298-0j)
s=  1 force(s,n)=  (-0.0964763532598-0j)
actual force: n=  35 MOL[i].f[n]=  0.000166461814553
all forces: n= 

s=  0 force(s,n)=  (0.000166461814553-0j)
s=  1 force(s,n)=  (0.0494819495825-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0205778788676
all forces: n= 

s=  0 force(s,n)=  (-0.0205778788676-0j)
s=  1 force(s,n)=  (-0.0249226283013-0j)
actual force: n=  37 MOL[i].f[n]=  0.147570960308
all forces: n= 

s=  0 force(s,n)=  (0.147570960308-0j)
s=  1 force(s,n)=  (0.148774803855-0j)
actual force: n=  38 MOL[i].f[n]=  0.0173294233724
all forces: n= 

s=  0 force(s,n)=  (0.0173294233724-0j)
s=  1 force(s,n)=  (0.017617947735-0j)
actual force: n=  39 MOL[i].f[n]=  0.0461080526606
all forces: n= 

s=  0 force(s,n)=  (0.0461080526606-0j)
s=  1 force(s,n)=  (-0.077339466341-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0757700160273
all forces: n= 

s=  0 force(s,n)=  (-0.0757700160273-0j)
s=  1 force(s,n)=  (-0.0592407094289-0j)
actual force: n=  41 MOL[i].f[n]=  0.0493522403764
all forces: n= 

s=  0 force(s,n)=  (0.0493522403764-0j)
s=  1 force(s,n)=  (0.0514903822647-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0139340822817
all forces: n= 

s=  0 force(s,n)=  (-0.0139340822817-0j)
s=  1 force(s,n)=  (0.0176566565354-0j)
actual force: n=  43 MOL[i].f[n]=  0.0454394826096
all forces: n= 

s=  0 force(s,n)=  (0.0454394826096-0j)
s=  1 force(s,n)=  (0.0226848770309-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0168706431181
all forces: n= 

s=  0 force(s,n)=  (-0.0168706431181-0j)
s=  1 force(s,n)=  (-0.0149420482531-0j)
actual force: n=  45 MOL[i].f[n]=  -0.144302984518
all forces: n= 

s=  0 force(s,n)=  (-0.144302984518-0j)
s=  1 force(s,n)=  (-0.0652649202952-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0580263434177
all forces: n= 

s=  0 force(s,n)=  (-0.0580263434177-0j)
s=  1 force(s,n)=  (-0.0121201704172-0j)
actual force: n=  47 MOL[i].f[n]=  0.173862361479
all forces: n= 

s=  0 force(s,n)=  (0.173862361479-0j)
s=  1 force(s,n)=  (0.0370340252253-0j)
actual force: n=  48 MOL[i].f[n]=  0.214640386792
all forces: n= 

s=  0 force(s,n)=  (0.214640386792-0j)
s=  1 force(s,n)=  (0.144641115246-0j)
actual force: n=  49 MOL[i].f[n]=  0.0120263777189
all forces: n= 

s=  0 force(s,n)=  (0.0120263777189-0j)
s=  1 force(s,n)=  (0.00660850545627-0j)
actual force: n=  50 MOL[i].f[n]=  -0.118622938484
all forces: n= 

s=  0 force(s,n)=  (-0.118622938484-0j)
s=  1 force(s,n)=  (-0.088106092205-0j)
actual force: n=  51 MOL[i].f[n]=  0.0136191689163
all forces: n= 

s=  0 force(s,n)=  (0.0136191689163-0j)
s=  1 force(s,n)=  (0.00732929855036-0j)
actual force: n=  52 MOL[i].f[n]=  0.035783553001
all forces: n= 

s=  0 force(s,n)=  (0.035783553001-0j)
s=  1 force(s,n)=  (0.00954755175712-0j)
actual force: n=  53 MOL[i].f[n]=  -0.178197717014
all forces: n= 

s=  0 force(s,n)=  (-0.178197717014-0j)
s=  1 force(s,n)=  (-0.065318314103-0j)
actual force: n=  54 MOL[i].f[n]=  -0.00798128308025
all forces: n= 

s=  0 force(s,n)=  (-0.00798128308025-0j)
s=  1 force(s,n)=  (-0.00516810673582-0j)
actual force: n=  55 MOL[i].f[n]=  -0.018459619563
all forces: n= 

s=  0 force(s,n)=  (-0.018459619563-0j)
s=  1 force(s,n)=  (-0.0152218199228-0j)
actual force: n=  56 MOL[i].f[n]=  0.0494250774012
all forces: n= 

s=  0 force(s,n)=  (0.0494250774012-0j)
s=  1 force(s,n)=  (-0.00718591758704-0j)
actual force: n=  57 MOL[i].f[n]=  -0.025101805304
all forces: n= 

s=  0 force(s,n)=  (-0.025101805304-0j)
s=  1 force(s,n)=  (-0.0172605481865-0j)
actual force: n=  58 MOL[i].f[n]=  0.0311405432186
all forces: n= 

s=  0 force(s,n)=  (0.0311405432186-0j)
s=  1 force(s,n)=  (0.021894669683-0j)
actual force: n=  59 MOL[i].f[n]=  0.0268034050548
all forces: n= 

s=  0 force(s,n)=  (0.0268034050548-0j)
s=  1 force(s,n)=  (0.0292383943015-0j)
actual force: n=  60 MOL[i].f[n]=  0.101542302085
all forces: n= 

s=  0 force(s,n)=  (0.101542302085-0j)
s=  1 force(s,n)=  (0.172165081118-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0103747910912
all forces: n= 

s=  0 force(s,n)=  (-0.0103747910912-0j)
s=  1 force(s,n)=  (0.00314219831633-0j)
actual force: n=  62 MOL[i].f[n]=  0.0578099586173
all forces: n= 

s=  0 force(s,n)=  (0.0578099586173-0j)
s=  1 force(s,n)=  (0.0310442095595-0j)
actual force: n=  63 MOL[i].f[n]=  0.021374925352
all forces: n= 

s=  0 force(s,n)=  (0.021374925352-0j)
s=  1 force(s,n)=  (0.0223014889353-0j)
actual force: n=  64 MOL[i].f[n]=  0.00758673617425
all forces: n= 

s=  0 force(s,n)=  (0.00758673617425-0j)
s=  1 force(s,n)=  (0.0115999601109-0j)
actual force: n=  65 MOL[i].f[n]=  0.0142888312118
all forces: n= 

s=  0 force(s,n)=  (0.0142888312118-0j)
s=  1 force(s,n)=  (0.0111744630818-0j)
actual force: n=  66 MOL[i].f[n]=  -0.128406263986
all forces: n= 

s=  0 force(s,n)=  (-0.128406263986-0j)
s=  1 force(s,n)=  (-0.161352409964-0j)
actual force: n=  67 MOL[i].f[n]=  0.00521621480926
all forces: n= 

s=  0 force(s,n)=  (0.00521621480926-0j)
s=  1 force(s,n)=  (-0.00509562572186-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0237517671388
all forces: n= 

s=  0 force(s,n)=  (-0.0237517671388-0j)
s=  1 force(s,n)=  (-0.000588900889095-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0451116326972
all forces: n= 

s=  0 force(s,n)=  (-0.0451116326972-0j)
s=  1 force(s,n)=  (-0.0449145599302-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00921219136444
all forces: n= 

s=  0 force(s,n)=  (-0.00921219136444-0j)
s=  1 force(s,n)=  (-0.00964688926506-0j)
actual force: n=  71 MOL[i].f[n]=  0.000668307206897
all forces: n= 

s=  0 force(s,n)=  (0.000668307206897-0j)
s=  1 force(s,n)=  (0.00122587636455-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00336477448621
all forces: n= 

s=  0 force(s,n)=  (-0.00336477448621-0j)
s=  1 force(s,n)=  (-0.00256429014317-0j)
actual force: n=  73 MOL[i].f[n]=  0.000542731478713
all forces: n= 

s=  0 force(s,n)=  (0.000542731478713-0j)
s=  1 force(s,n)=  (0.00311908930408-0j)
actual force: n=  74 MOL[i].f[n]=  0.0129509304879
all forces: n= 

s=  0 force(s,n)=  (0.0129509304879-0j)
s=  1 force(s,n)=  (0.0121906809279-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0193650811765
all forces: n= 

s=  0 force(s,n)=  (-0.0193650811765-0j)
s=  1 force(s,n)=  (-0.019250879231-0j)
actual force: n=  76 MOL[i].f[n]=  0.00822497729533
all forces: n= 

s=  0 force(s,n)=  (0.00822497729533-0j)
s=  1 force(s,n)=  (0.00297742326539-0j)
actual force: n=  77 MOL[i].f[n]=  0.020153491849
all forces: n= 

s=  0 force(s,n)=  (0.020153491849-0j)
s=  1 force(s,n)=  (0.0203439087326-0j)
half  4.96655652475 -4.45568002743 -0.0534423153722 -113.531435757
end  4.96655652475 -4.99010318115 -0.0534423153722 0.182681581704
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.96655652475 -4.99010318115 -0.0534423153722
n= 0 D(0,1,n)=  -0.767977033093
n= 1 D(0,1,n)=  1.97874409977
n= 2 D(0,1,n)=  -2.23387302269
n= 3 D(0,1,n)=  0.493151666769
n= 4 D(0,1,n)=  1.51236752997
n= 5 D(0,1,n)=  -0.0123057600875
n= 6 D(0,1,n)=  2.13495660445
n= 7 D(0,1,n)=  0.81271402827
n= 8 D(0,1,n)=  1.89773670539
n= 9 D(0,1,n)=  -3.23869809429
n= 10 D(0,1,n)=  -1.42043602365
n= 11 D(0,1,n)=  -1.01675665673
n= 12 D(0,1,n)=  2.36266546523
n= 13 D(0,1,n)=  -1.42077827293
n= 14 D(0,1,n)=  -0.949786952873
n= 15 D(0,1,n)=  -1.99221922659
n= 16 D(0,1,n)=  1.26898193625
n= 17 D(0,1,n)=  4.92927479135
n= 18 D(0,1,n)=  1.63988642759
n= 19 D(0,1,n)=  0.206501735987
n= 20 D(0,1,n)=  0.922279264654
n= 21 D(0,1,n)=  -0.0697270776715
n= 22 D(0,1,n)=  0.157032340878
n= 23 D(0,1,n)=  -0.19982733095
n= 24 D(0,1,n)=  0.32801662657
n= 25 D(0,1,n)=  -0.570423729158
n= 26 D(0,1,n)=  -0.274477318434
n= 27 D(0,1,n)=  -1.34997929121
n= 28 D(0,1,n)=  -0.855496709932
n= 29 D(0,1,n)=  -0.902998862411
n= 30 D(0,1,n)=  0.16826711594
n= 31 D(0,1,n)=  -0.00529247511922
n= 32 D(0,1,n)=  -0.0418414137185
n= 33 D(0,1,n)=  -2.38700213983
n= 34 D(0,1,n)=  -0.231552723834
n= 35 D(0,1,n)=  -2.7875975771
n= 36 D(0,1,n)=  0.938526812474
n= 37 D(0,1,n)=  0.572267596403
n= 38 D(0,1,n)=  -1.39905026752
n= 39 D(0,1,n)=  -2.37622037382
n= 40 D(0,1,n)=  -0.830536061199
n= 41 D(0,1,n)=  3.63718618018
n= 42 D(0,1,n)=  0.0959322164537
n= 43 D(0,1,n)=  -0.0928542352362
n= 44 D(0,1,n)=  0.00199803352712
n= 45 D(0,1,n)=  5.23671573357
n= 46 D(0,1,n)=  0.0745183199922
n= 47 D(0,1,n)=  1.393694765
n= 48 D(0,1,n)=  1.24498799502
n= 49 D(0,1,n)=  -1.36703254187
n= 50 D(0,1,n)=  0.322487820355
n= 51 D(0,1,n)=  2.5783719355
n= 52 D(0,1,n)=  -0.158593153971
n= 53 D(0,1,n)=  -3.37296375592
n= 54 D(0,1,n)=  -0.898411073652
n= 55 D(0,1,n)=  0.658286758408
n= 56 D(0,1,n)=  -1.71618102195
n= 57 D(0,1,n)=  -0.353419100312
n= 58 D(0,1,n)=  -0.292137940623
n= 59 D(0,1,n)=  -0.675590428418
n= 60 D(0,1,n)=  -1.71053274093
n= 61 D(0,1,n)=  1.37877678068
n= 62 D(0,1,n)=  2.24311177067
n= 63 D(0,1,n)=  -0.433233188947
n= 64 D(0,1,n)=  0.0297509459678
n= 65 D(0,1,n)=  -0.454192013618
n= 66 D(0,1,n)=  0.0832525875725
n= 67 D(0,1,n)=  -0.958627079132
n= 68 D(0,1,n)=  1.07389007421
n= 69 D(0,1,n)=  -1.67153764469
n= 70 D(0,1,n)=  -0.382917535345
n= 71 D(0,1,n)=  -0.49687223472
n= 72 D(0,1,n)=  0.0990752978331
n= 73 D(0,1,n)=  -0.0613953285985
n= 74 D(0,1,n)=  0.0504189036726
n= 75 D(0,1,n)=  -0.154849499951
n= 76 D(0,1,n)=  -0.00186826197318
n= 77 D(0,1,n)=  0.0622363081412
v=  [1.2245167965979565e-05, 0.00080350334909584653, -4.1962851569043981e-06, -0.00025232662743395167, -0.00032852729775103889, 7.2171260023573971e-06, -9.5000944581458182e-05, -0.00050346771720209118, 0.00070914733175471228, -0.00027022159484682172, -0.00038423000262781517, 0.00063169966991965393, 0.00066396686853038573, 0.00024839768048142905, -0.00052269578862724076, -0.0006050378901200173, -0.00087096955352859782, -0.00031603604356097986, 0.0021196123917234331, 0.0027075529356458904, -0.00036524137201443763, 0.0011170808164080977, 0.0023308068538737152, 0.0017110208621724842, -0.0015194687872736772, 0.0011117696428454133, 5.0518100162353421e-05, -0.0011816595837211962, -0.00022492681625107541, -0.00013426373576926788, -0.00025532861071663203, -0.00090688186588867988, -0.00049059119639618227, 0.00011397184869601949, 2.1926318780086587e-05, 5.9251191988232325e-05, -0.00087876161657966063, 0.00036233967231431749, -0.0022205206219152985, 0.00037276057236093434, 0.00058421038889631158, -6.498708676052748e-05, -0.00010670757413815418, -0.0028176036042817853, 0.0020978072940017966, -0.00066333349605877587, 0.00034560909295909401, -0.00039169610874695423, 0.00045705333380850955, 2.6650935959445517e-06, -0.00013232913687913827, 0.00063787447078906233, -0.00024019895507206658, -0.0010300875152593741, -9.4005990986952782e-05, 0.00031877373070944532, -0.00031153948363031147, 0.00012107833942987075, -0.00099075782118215471, -0.0021515220356558692, -0.00038498949643211099, -0.00017361427889412404, 0.0011088134081741505, 0.0033425337601646924, -0.0013143132902778104, 0.00078411484014106515, -5.3310596295898437e-05, 0.00035037541828525186, 0.00042230023160545505, -0.004165660087741439, -0.001259463673570223, -0.0022412670163374573, 0.001329292039485478, -0.0025164770038075754, 0.00093798538206528426, 0.0010249754532826287, 0.00023891180090412548, 6.8816623590803682e-05]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999740
Pold_max = 1.9999321
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999321
den_err = 1.9991901
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999862
Pold_max = 1.9999740
den_err = 1.9999138
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999909
Pold_max = 1.9999862
den_err = 1.9999965
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999909
Pold_max = 1.9999909
den_err = 1.9999960
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999796
Pold_max = 1.9999998
den_err = 0.39999919
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998884
Pold_max = 1.6005273
den_err = 0.31999384
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9344528
Pold_max = 1.4966991
den_err = 0.25597683
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5450055
Pold_max = 1.4340475
den_err = 0.19095567
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5222958
Pold_max = 1.3773556
den_err = 0.13406559
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5159600
Pold_max = 1.3243717
den_err = 0.10896617
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5120019
Pold_max = 1.3517291
den_err = 0.088139392
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5095039
Pold_max = 1.3845753
den_err = 0.071120801
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5079405
Pold_max = 1.4100606
den_err = 0.057314812
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5069873
Pold_max = 1.4299493
den_err = 0.046158076
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5064358
Pold_max = 1.4455475
den_err = 0.037161647
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5061488
Pold_max = 1.4578355
den_err = 0.029916179
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5060345
Pold_max = 1.4675555
den_err = 0.024084987
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5060309
Pold_max = 1.4752742
den_err = 0.019393788
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5060961
Pold_max = 1.4814262
den_err = 0.015620350
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5062017
Pold_max = 1.4863472
den_err = 0.012585206
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5063287
Pold_max = 1.4902970
den_err = 0.010143717
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5064645
Pold_max = 1.4934779
den_err = 0.0081794641
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5066008
Pold_max = 1.4960481
den_err = 0.0065988170
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5067326
Pold_max = 1.4981314
den_err = 0.0053265142
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5068567
Pold_max = 1.4998252
den_err = 0.0043020778
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5069716
Pold_max = 1.5012067
den_err = 0.0034769181
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5070765
Pold_max = 1.5023367
den_err = 0.0028120000
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5071715
Pold_max = 1.5032637
den_err = 0.0022759642
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5072567
Pold_max = 1.5040263
den_err = 0.0018436160
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5073329
Pold_max = 1.5046553
den_err = 0.0014947115
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5074007
Pold_max = 1.5051756
den_err = 0.0012129823
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5074609
Pold_max = 1.5056070
den_err = 0.00098535223
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5075142
Pold_max = 1.5059658
den_err = 0.00082178646
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5075614
Pold_max = 1.5062648
den_err = 0.00069301579
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5076030
Pold_max = 1.5065147
den_err = 0.00060639663
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5076399
Pold_max = 1.5067240
den_err = 0.00053323600
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5076725
Pold_max = 1.5068998
den_err = 0.00046946616
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5077014
Pold_max = 1.5070478
den_err = 0.00041608627
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5077271
Pold_max = 1.5071728
den_err = 0.00037340061
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5077499
Pold_max = 1.5072785
den_err = 0.00033545763
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5077702
Pold_max = 1.5073682
den_err = 0.00030168420
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5077883
Pold_max = 1.5074446
den_err = 0.00027158092
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5078045
Pold_max = 1.5075097
den_err = 0.00024471265
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5078190
Pold_max = 1.5075654
den_err = 0.00022069998
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5078321
Pold_max = 1.5076132
den_err = 0.00019921183
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5078438
Pold_max = 1.5076544
den_err = 0.00017995897
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5078545
Pold_max = 1.5076899
den_err = 0.00016268838
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5078642
Pold_max = 1.5077207
den_err = 0.00014717842
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5078730
Pold_max = 1.5077475
den_err = 0.00013323463
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5078810
Pold_max = 1.5077708
den_err = 0.00012068610
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5078884
Pold_max = 1.5077912
den_err = 0.00010938236
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5078951
Pold_max = 1.5078092
den_err = 9.9190739e-05
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5079013
Pold_max = 1.5078250
den_err = 8.9994004e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5079071
Pold_max = 1.5078391
den_err = 8.1688430e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5079123
Pold_max = 1.5078515
den_err = 7.4182066e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5079172
Pold_max = 1.5078626
den_err = 6.7393271e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5079218
Pold_max = 1.5078726
den_err = 6.1249439e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5079260
Pold_max = 1.5078815
den_err = 5.5685902e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5079299
Pold_max = 1.5078895
den_err = 5.0644974e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5079336
Pold_max = 1.5078968
den_err = 4.6075125e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5079370
Pold_max = 1.5079034
den_err = 4.1930265e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5079402
Pold_max = 1.5079095
den_err = 3.8169114e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5079431
Pold_max = 1.5079150
den_err = 3.4754657e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5079459
Pold_max = 1.5079200
den_err = 3.1653664e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5079485
Pold_max = 1.5079246
den_err = 2.8836274e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5079510
Pold_max = 1.5079289
den_err = 2.6699807e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5079533
Pold_max = 1.5079328
den_err = 2.4743738e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5079555
Pold_max = 1.5079365
den_err = 2.2939451e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5079575
Pold_max = 1.5079398
den_err = 2.1273936e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5079594
Pold_max = 1.5079430
den_err = 1.9735476e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5079612
Pold_max = 1.5079459
den_err = 1.8313493e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5079629
Pold_max = 1.5079486
den_err = 1.6998419e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5079644
Pold_max = 1.5079511
den_err = 1.5781581e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5079659
Pold_max = 1.5079534
den_err = 1.4655101e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5079673
Pold_max = 1.5079556
den_err = 1.3611809e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5079686
Pold_max = 1.5079577
den_err = 1.2645172e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5079699
Pold_max = 1.5079596
den_err = 1.1773488e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5079710
Pold_max = 1.5079614
den_err = 1.1000687e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5079721
Pold_max = 1.5079631
den_err = 1.0276929e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5079731
Pold_max = 1.5079647
den_err = 9.5993637e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15700000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.17200000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 7.7220000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 4.1030000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.52008
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3690000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.78867
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  18.517
actual force: n=  0 MOL[i].f[n]=  -0.0747315714298
all forces: n= 

s=  0 force(s,n)=  (-0.0747315714298-0j)
s=  1 force(s,n)=  (-0.0770579098633-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0670429173627
all forces: n= 

s=  0 force(s,n)=  (-0.0670429173627-0j)
s=  1 force(s,n)=  (-0.0657288314628-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0842665291254
all forces: n= 

s=  0 force(s,n)=  (-0.0842665291254-0j)
s=  1 force(s,n)=  (-0.0805975324987-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0287941229778
all forces: n= 

s=  0 force(s,n)=  (-0.0287941229778-0j)
s=  1 force(s,n)=  (-0.0268149322434-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0251417659582
all forces: n= 

s=  0 force(s,n)=  (-0.0251417659582-0j)
s=  1 force(s,n)=  (-0.0235046781139-0j)
actual force: n=  5 MOL[i].f[n]=  0.0467268464308
all forces: n= 

s=  0 force(s,n)=  (0.0467268464308-0j)
s=  1 force(s,n)=  (0.0405288751416-0j)
actual force: n=  6 MOL[i].f[n]=  0.0124468549552
all forces: n= 

s=  0 force(s,n)=  (0.0124468549552-0j)
s=  1 force(s,n)=  (-5.97535675504e-05-0j)
actual force: n=  7 MOL[i].f[n]=  -0.00685355337978
all forces: n= 

s=  0 force(s,n)=  (-0.00685355337978-0j)
s=  1 force(s,n)=  (-0.0127639998984-0j)
actual force: n=  8 MOL[i].f[n]=  -0.122028942269
all forces: n= 

s=  0 force(s,n)=  (-0.122028942269-0j)
s=  1 force(s,n)=  (-0.111943552313-0j)
actual force: n=  9 MOL[i].f[n]=  0.117610200275
all forces: n= 

s=  0 force(s,n)=  (0.117610200275-0j)
s=  1 force(s,n)=  (0.117636063204-0j)
actual force: n=  10 MOL[i].f[n]=  0.0278174865504
all forces: n= 

s=  0 force(s,n)=  (0.0278174865504-0j)
s=  1 force(s,n)=  (0.0278599101459-0j)
actual force: n=  11 MOL[i].f[n]=  0.0362169250983
all forces: n= 

s=  0 force(s,n)=  (0.0362169250983-0j)
s=  1 force(s,n)=  (0.0298576351273-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0762632901913
all forces: n= 

s=  0 force(s,n)=  (-0.0762632901913-0j)
s=  1 force(s,n)=  (-0.0780609577362-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0494770644786
all forces: n= 

s=  0 force(s,n)=  (-0.0494770644786-0j)
s=  1 force(s,n)=  (-0.0491499823918-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0858075641659
all forces: n= 

s=  0 force(s,n)=  (-0.0858075641659-0j)
s=  1 force(s,n)=  (-0.0833657224688-0j)
actual force: n=  15 MOL[i].f[n]=  0.0825410769765
all forces: n= 

s=  0 force(s,n)=  (0.0825410769765-0j)
s=  1 force(s,n)=  (0.0838607181073-0j)
actual force: n=  16 MOL[i].f[n]=  0.00803332341351
all forces: n= 

s=  0 force(s,n)=  (0.00803332341351-0j)
s=  1 force(s,n)=  (0.00826566800177-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0079176468526
all forces: n= 

s=  0 force(s,n)=  (-0.0079176468526-0j)
s=  1 force(s,n)=  (-0.0121478594031-0j)
actual force: n=  18 MOL[i].f[n]=  0.133438928798
all forces: n= 

s=  0 force(s,n)=  (0.133438928798-0j)
s=  1 force(s,n)=  (0.133487569193-0j)
actual force: n=  19 MOL[i].f[n]=  0.0570251792313
all forces: n= 

s=  0 force(s,n)=  (0.0570251792313-0j)
s=  1 force(s,n)=  (0.056080970591-0j)
actual force: n=  20 MOL[i].f[n]=  0.0158462744505
all forces: n= 

s=  0 force(s,n)=  (0.0158462744505-0j)
s=  1 force(s,n)=  (0.0165820207639-0j)
actual force: n=  21 MOL[i].f[n]=  0.029563755123
all forces: n= 

s=  0 force(s,n)=  (0.029563755123-0j)
s=  1 force(s,n)=  (0.0271727378432-0j)
actual force: n=  22 MOL[i].f[n]=  0.0392940085449
all forces: n= 

s=  0 force(s,n)=  (0.0392940085449-0j)
s=  1 force(s,n)=  (0.03853536115-0j)
actual force: n=  23 MOL[i].f[n]=  0.045853960885
all forces: n= 

s=  0 force(s,n)=  (0.045853960885-0j)
s=  1 force(s,n)=  (0.0466745982967-0j)
actual force: n=  24 MOL[i].f[n]=  -0.15257654443
all forces: n= 

s=  0 force(s,n)=  (-0.15257654443-0j)
s=  1 force(s,n)=  (-0.152146287861-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0622262397389
all forces: n= 

s=  0 force(s,n)=  (-0.0622262397389-0j)
s=  1 force(s,n)=  (-0.0616460929595-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0207863505164
all forces: n= 

s=  0 force(s,n)=  (-0.0207863505164-0j)
s=  1 force(s,n)=  (-0.0204184369305-0j)
actual force: n=  27 MOL[i].f[n]=  0.0260568755053
all forces: n= 

s=  0 force(s,n)=  (0.0260568755053-0j)
s=  1 force(s,n)=  (0.0260585634923-0j)
actual force: n=  28 MOL[i].f[n]=  0.0268768515024
all forces: n= 

s=  0 force(s,n)=  (0.0268768515024-0j)
s=  1 force(s,n)=  (0.0264125840913-0j)
actual force: n=  29 MOL[i].f[n]=  0.0440639996314
all forces: n= 

s=  0 force(s,n)=  (0.0440639996314-0j)
s=  1 force(s,n)=  (0.0444911509696-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0161646383765
all forces: n= 

s=  0 force(s,n)=  (-0.0161646383765-0j)
s=  1 force(s,n)=  (-0.0160706260967-0j)
actual force: n=  31 MOL[i].f[n]=  0.0218924331045
all forces: n= 

s=  0 force(s,n)=  (0.0218924331045-0j)
s=  1 force(s,n)=  (0.0217669552268-0j)
actual force: n=  32 MOL[i].f[n]=  0.0371318212725
all forces: n= 

s=  0 force(s,n)=  (0.0371318212725-0j)
s=  1 force(s,n)=  (0.0372366629099-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0415913372873
all forces: n= 

s=  0 force(s,n)=  (-0.0415913372873-0j)
s=  1 force(s,n)=  (0.0178366335341-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0970049333893
all forces: n= 

s=  0 force(s,n)=  (-0.0970049333893-0j)
s=  1 force(s,n)=  (-0.0982659923068-0j)
actual force: n=  35 MOL[i].f[n]=  0.00642027892257
all forces: n= 

s=  0 force(s,n)=  (0.00642027892257-0j)
s=  1 force(s,n)=  (0.0562972279431-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0208476802762
all forces: n= 

s=  0 force(s,n)=  (-0.0208476802762-0j)
s=  1 force(s,n)=  (-0.0255969927921-0j)
actual force: n=  37 MOL[i].f[n]=  0.148000408965
all forces: n= 

s=  0 force(s,n)=  (0.148000408965-0j)
s=  1 force(s,n)=  (0.149226845491-0j)
actual force: n=  38 MOL[i].f[n]=  0.0177728352814
all forces: n= 

s=  0 force(s,n)=  (0.0177728352814-0j)
s=  1 force(s,n)=  (0.0165509410847-0j)
actual force: n=  39 MOL[i].f[n]=  0.0503299969028
all forces: n= 

s=  0 force(s,n)=  (0.0503299969028-0j)
s=  1 force(s,n)=  (-0.0771841546684-0j)
actual force: n=  40 MOL[i].f[n]=  -0.109042584057
all forces: n= 

s=  0 force(s,n)=  (-0.109042584057-0j)
s=  1 force(s,n)=  (-0.0874404641582-0j)
actual force: n=  41 MOL[i].f[n]=  0.0630997920804
all forces: n= 

s=  0 force(s,n)=  (0.0630997920804-0j)
s=  1 force(s,n)=  (0.0651506727555-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0269995669935
all forces: n= 

s=  0 force(s,n)=  (-0.0269995669935-0j)
s=  1 force(s,n)=  (0.00709897378512-0j)
actual force: n=  43 MOL[i].f[n]=  0.083524874717
all forces: n= 

s=  0 force(s,n)=  (0.083524874717-0j)
s=  1 force(s,n)=  (0.0539165473527-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0222446968643
all forces: n= 

s=  0 force(s,n)=  (-0.0222446968643-0j)
s=  1 force(s,n)=  (-0.0183519947231-0j)
actual force: n=  45 MOL[i].f[n]=  -0.113394316877
all forces: n= 

s=  0 force(s,n)=  (-0.113394316877-0j)
s=  1 force(s,n)=  (-0.0437372965662-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0559647773812
all forces: n= 

s=  0 force(s,n)=  (-0.0559647773812-0j)
s=  1 force(s,n)=  (-0.0116144519436-0j)
actual force: n=  47 MOL[i].f[n]=  0.167556883949
all forces: n= 

s=  0 force(s,n)=  (0.167556883949-0j)
s=  1 force(s,n)=  (0.026531417865-0j)
actual force: n=  48 MOL[i].f[n]=  0.184185590035
all forces: n= 

s=  0 force(s,n)=  (0.184185590035-0j)
s=  1 force(s,n)=  (0.123281393818-0j)
actual force: n=  49 MOL[i].f[n]=  -0.000423788263524
all forces: n= 

s=  0 force(s,n)=  (-0.000423788263524-0j)
s=  1 force(s,n)=  (-0.0058016489426-0j)
actual force: n=  50 MOL[i].f[n]=  -0.132515698257
all forces: n= 

s=  0 force(s,n)=  (-0.132515698257-0j)
s=  1 force(s,n)=  (-0.10175840365-0j)
actual force: n=  51 MOL[i].f[n]=  0.0173735928562
all forces: n= 

s=  0 force(s,n)=  (0.0173735928562-0j)
s=  1 force(s,n)=  (0.0167659360484-0j)
actual force: n=  52 MOL[i].f[n]=  0.0443476427449
all forces: n= 

s=  0 force(s,n)=  (0.0443476427449-0j)
s=  1 force(s,n)=  (0.0177347664624-0j)
actual force: n=  53 MOL[i].f[n]=  -0.130228050375
all forces: n= 

s=  0 force(s,n)=  (-0.130228050375-0j)
s=  1 force(s,n)=  (-0.0191204183143-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0568962283518
all forces: n= 

s=  0 force(s,n)=  (-0.0568962283518-0j)
s=  1 force(s,n)=  (-0.0558384953323-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0374525578421
all forces: n= 

s=  0 force(s,n)=  (-0.0374525578421-0j)
s=  1 force(s,n)=  (-0.0346805027882-0j)
actual force: n=  56 MOL[i].f[n]=  0.0376507905868
all forces: n= 

s=  0 force(s,n)=  (0.0376507905868-0j)
s=  1 force(s,n)=  (-0.0189121315035-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0217653975246
all forces: n= 

s=  0 force(s,n)=  (-0.0217653975246-0j)
s=  1 force(s,n)=  (-0.0143354285917-0j)
actual force: n=  58 MOL[i].f[n]=  0.0427087847286
all forces: n= 

s=  0 force(s,n)=  (0.0427087847286-0j)
s=  1 force(s,n)=  (0.0345735643742-0j)
actual force: n=  59 MOL[i].f[n]=  0.0509366354866
all forces: n= 

s=  0 force(s,n)=  (0.0509366354866-0j)
s=  1 force(s,n)=  (0.0525271901955-0j)
actual force: n=  60 MOL[i].f[n]=  0.141576265238
all forces: n= 

s=  0 force(s,n)=  (0.141576265238-0j)
s=  1 force(s,n)=  (0.20257743416-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0214302911032
all forces: n= 

s=  0 force(s,n)=  (-0.0214302911032-0j)
s=  1 force(s,n)=  (-0.00906054993231-0j)
actual force: n=  62 MOL[i].f[n]=  0.0217659048634
all forces: n= 

s=  0 force(s,n)=  (0.0217659048634-0j)
s=  1 force(s,n)=  (-0.00293044588212-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0231489590637
all forces: n= 

s=  0 force(s,n)=  (-0.0231489590637-0j)
s=  1 force(s,n)=  (-0.0220884212629-0j)
actual force: n=  64 MOL[i].f[n]=  0.00944618322821
all forces: n= 

s=  0 force(s,n)=  (0.00944618322821-0j)
s=  1 force(s,n)=  (0.013079972107-0j)
actual force: n=  65 MOL[i].f[n]=  0.00369648289025
all forces: n= 

s=  0 force(s,n)=  (0.00369648289025-0j)
s=  1 force(s,n)=  (0.00105937550158-0j)
actual force: n=  66 MOL[i].f[n]=  -0.12707731511
all forces: n= 

s=  0 force(s,n)=  (-0.12707731511-0j)
s=  1 force(s,n)=  (-0.153103317425-0j)
actual force: n=  67 MOL[i].f[n]=  0.00188973102957
all forces: n= 

s=  0 force(s,n)=  (0.00188973102957-0j)
s=  1 force(s,n)=  (-0.00561050475834-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0473612010825
all forces: n= 

s=  0 force(s,n)=  (-0.0473612010825-0j)
s=  1 force(s,n)=  (-0.0222726821718-0j)
actual force: n=  69 MOL[i].f[n]=  0.0211991974422
all forces: n= 

s=  0 force(s,n)=  (0.0211991974422-0j)
s=  1 force(s,n)=  (0.0212895444293-0j)
actual force: n=  70 MOL[i].f[n]=  0.0125779031393
all forces: n= 

s=  0 force(s,n)=  (0.0125779031393-0j)
s=  1 force(s,n)=  (0.0119325547895-0j)
actual force: n=  71 MOL[i].f[n]=  0.0162644874193
all forces: n= 

s=  0 force(s,n)=  (0.0162644874193-0j)
s=  1 force(s,n)=  (0.0166947435438-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0053388237871
all forces: n= 

s=  0 force(s,n)=  (-0.0053388237871-0j)
s=  1 force(s,n)=  (-0.00439869507901-0j)
actual force: n=  73 MOL[i].f[n]=  0.00141040687377
all forces: n= 

s=  0 force(s,n)=  (0.00141040687377-0j)
s=  1 force(s,n)=  (0.00367828300552-0j)
actual force: n=  74 MOL[i].f[n]=  0.0112277694603
all forces: n= 

s=  0 force(s,n)=  (0.0112277694603-0j)
s=  1 force(s,n)=  (0.0105670068658-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0307325414302
all forces: n= 

s=  0 force(s,n)=  (-0.0307325414302-0j)
s=  1 force(s,n)=  (-0.0305722985297-0j)
actual force: n=  76 MOL[i].f[n]=  0.00721525518066
all forces: n= 

s=  0 force(s,n)=  (0.00721525518066-0j)
s=  1 force(s,n)=  (0.00220371686737-0j)
actual force: n=  77 MOL[i].f[n]=  0.0309249907984
all forces: n= 

s=  0 force(s,n)=  (0.0309249907984-0j)
s=  1 force(s,n)=  (0.0310696608949-0j)
half  4.9615099922 -5.52452633487 -0.0287941229778 -113.543304589
end  4.9615099922 -5.81246756465 -0.0287941229778 0.19431690351
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.9615099922 -5.81246756465 -0.0287941229778
n= 0 D(0,1,n)=  -1.8896661885
n= 1 D(0,1,n)=  -2.21158762419
n= 2 D(0,1,n)=  3.5879171891
n= 3 D(0,1,n)=  2.5253265632
n= 4 D(0,1,n)=  -0.940633798017
n= 5 D(0,1,n)=  -4.13265407394
n= 6 D(0,1,n)=  0.293342237692
n= 7 D(0,1,n)=  -0.733118631133
n= 8 D(0,1,n)=  1.5877131018
n= 9 D(0,1,n)=  -1.71609085015
n= 10 D(0,1,n)=  -0.686777277115
n= 11 D(0,1,n)=  2.05936648163
n= 12 D(0,1,n)=  4.24672358693
n= 13 D(0,1,n)=  1.27358381251
n= 14 D(0,1,n)=  -0.898565310794
n= 15 D(0,1,n)=  0.0835768076314
n= 16 D(0,1,n)=  4.04731958646
n= 17 D(0,1,n)=  -1.08882755925
n= 18 D(0,1,n)=  -0.90804474203
n= 19 D(0,1,n)=  -0.196275295751
n= 20 D(0,1,n)=  -0.717207105827
n= 21 D(0,1,n)=  -0.528308901921
n= 22 D(0,1,n)=  -0.449342874392
n= 23 D(0,1,n)=  0.400598694747
n= 24 D(0,1,n)=  -0.187870421787
n= 25 D(0,1,n)=  0.633573138859
n= 26 D(0,1,n)=  0.195933573133
n= 27 D(0,1,n)=  -1.52665369254
n= 28 D(0,1,n)=  -1.13499090438
n= 29 D(0,1,n)=  -1.24765225664
n= 30 D(0,1,n)=  -0.363314205487
n= 31 D(0,1,n)=  -0.0248763388347
n= 32 D(0,1,n)=  0.180532138318
n= 33 D(0,1,n)=  -4.25301614173
n= 34 D(0,1,n)=  -0.063064900582
n= 35 D(0,1,n)=  -0.956798578622
n= 36 D(0,1,n)=  0.322390038449
n= 37 D(0,1,n)=  0.693687914299
n= 38 D(0,1,n)=  1.00238601769
n= 39 D(0,1,n)=  7.61677973392
n= 40 D(0,1,n)=  -1.08467187716
n= 41 D(0,1,n)=  -1.85512383419
n= 42 D(0,1,n)=  0.192378088998
n= 43 D(0,1,n)=  0.455572810815
n= 44 D(0,1,n)=  0.00865756118505
n= 45 D(0,1,n)=  -2.51810063227
n= 46 D(0,1,n)=  1.85858849679
n= 47 D(0,1,n)=  0.0781227521877
n= 48 D(0,1,n)=  -0.995734145317
n= 49 D(0,1,n)=  -1.04507001746
n= 50 D(0,1,n)=  0.807946623593
n= 51 D(0,1,n)=  0.846323348102
n= 52 D(0,1,n)=  0.297688742663
n= 53 D(0,1,n)=  1.8793569898
n= 54 D(0,1,n)=  2.17400256745
n= 55 D(0,1,n)=  1.7073292057
n= 56 D(0,1,n)=  2.7238821678
n= 57 D(0,1,n)=  -1.23261318686
n= 58 D(0,1,n)=  -1.52725089636
n= 59 D(0,1,n)=  -3.38200210222
n= 60 D(0,1,n)=  -0.285944119977
n= 61 D(0,1,n)=  0.276724338917
n= 62 D(0,1,n)=  -3.01066577026
n= 63 D(0,1,n)=  -0.456965362138
n= 64 D(0,1,n)=  -0.152078299105
n= 65 D(0,1,n)=  -0.0613681138095
n= 66 D(0,1,n)=  -0.145347885966
n= 67 D(0,1,n)=  -0.449471803279
n= 68 D(0,1,n)=  2.90960466559
n= 69 D(0,1,n)=  -1.12430251747
n= 70 D(0,1,n)=  -0.532772119297
n= 71 D(0,1,n)=  -0.163430461894
n= 72 D(0,1,n)=  -0.134844453855
n= 73 D(0,1,n)=  -0.0339877939052
n= 74 D(0,1,n)=  0.0774404350522
n= 75 D(0,1,n)=  -0.0340255243888
n= 76 D(0,1,n)=  0.0219024039577
n= 77 D(0,1,n)=  0.0148367758161
v=  [-5.6020468719240865e-05, 0.00074226112775030624, -8.1171894687724242e-05, -0.00027862942155787305, -0.00035149374456447532, 4.9901066147866626e-05, -8.3631018029815772e-05, -0.00050972828654481986, 0.00059767659350296824, -0.00016278727961883442, -0.00035881934426735445, 0.00066478302951343852, 0.00059430204065355908, 0.00020320147701177323, -0.00060107909956427633, -0.00052963844294286048, -0.00086363129036846908, -0.00032326863874264638, 0.0035721036375213088, 0.003328275646548575, -0.00019275366452820583, 0.0014388841754116553, 0.0027585246416121111, 0.0022101441492861904, -0.0031802741991201855, 0.00043443305678545055, -0.00017574265019772574, -0.00089802883289657217, 6.7629425570152644e-05, 0.00034537570900013625, -0.00043128172983149504, -0.00066858133605139864, -8.6408954942878926e-05, 8.1392903178446646e-05, -5.4058697474555619e-05, 6.4280266090405963e-05, -0.0011056899452844093, 0.0019733335579255325, -0.0020270621769795097, 0.00041218460471822597, 0.00049879615033655335, -1.5560335363714003e-05, -0.00040059958190250027, -0.0019084300188408922, 0.0018556723506847298, -0.00076691669510030487, 0.00029448650732654129, -0.00023863660330687443, 0.0006253027942627916, 2.2779723956847266e-06, -0.00025337929465325533, 0.00065374486338418917, -0.00019968836484161547, -0.0011490479573192825, -0.00014597943646804272, 0.0002845616479489179, -0.00027714631964437155, -0.00011583940002261537, -0.00052586997701519888, -0.0015970735115176282, -0.0002556627112318722, -0.00019319037556281277, 0.0011286960805855482, 0.0030905558651667235, -0.0012114909837083701, 0.00082435129202720241, -0.00016939291141752821, 0.00035210164576085685, 0.00037903682252390675, -0.0039349054722775121, -0.0011225523961429027, -0.0020642270340268131, 0.001271178602248982, -0.0025011246350826704, 0.0010602003683348449, 0.00069044978082351543, 0.00031745031346932942, 0.00040543711969057676]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999743
Pold_max = 1.9999165
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999165
den_err = 1.9992124
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999867
Pold_max = 1.9999743
den_err = 1.9999161
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999962
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999912
Pold_max = 1.9999867
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999961
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999913
Pold_max = 1.9999912
den_err = 1.9999961
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999803
Pold_max = 1.9999998
den_err = 0.39999923
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998917
Pold_max = 1.6005015
den_err = 0.31999408
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9342153
Pold_max = 1.4962780
den_err = 0.25597754
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5433435
Pold_max = 1.4148338
den_err = 0.19083009
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5227232
Pold_max = 1.3605233
den_err = 0.13433579
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5162753
Pold_max = 1.3215536
den_err = 0.10919979
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5122542
Pold_max = 1.3525128
den_err = 0.088326921
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5097181
Pold_max = 1.3847733
den_err = 0.071266291
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5081299
Pold_max = 1.4102695
den_err = 0.057425789
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5071594
Pold_max = 1.4301592
den_err = 0.046241902
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5065952
Pold_max = 1.4457533
den_err = 0.037224527
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5062981
Pold_max = 1.4580346
den_err = 0.029963052
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5061752
Pold_max = 1.4677467
den_err = 0.024119690
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5061640
Pold_max = 1.4754570
den_err = 0.019419264
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5062223
Pold_max = 1.4816006
den_err = 0.015638842
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5063214
Pold_max = 1.4865133
den_err = 0.012598421
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5064423
Pold_max = 1.4904551
den_err = 0.010152952
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5065722
Pold_max = 1.4936283
den_err = 0.0081857041
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5067030
Pold_max = 1.4961911
den_err = 0.0066028100
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5068294
Pold_max = 1.4982673
den_err = 0.0053288290
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5069485
Pold_max = 1.4999545
den_err = 0.0043031464
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5070586
Pold_max = 1.5013295
den_err = 0.0034770693
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5071589
Pold_max = 1.5024533
den_err = 0.0028114836
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5072495
Pold_max = 1.5033743
den_err = 0.0022749698
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5073307
Pold_max = 1.5041313
den_err = 0.0018422876
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5074030
Pold_max = 1.5047549
den_err = 0.0014931583
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5074671
Pold_max = 1.5052701
den_err = 0.0012112865
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5075239
Pold_max = 1.5056966
den_err = 0.00098357586
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5075739
Pold_max = 1.5060507
den_err = 0.00079949789
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5076180
Pold_max = 1.5063454
den_err = 0.00067685429
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5076568
Pold_max = 1.5065911
den_err = 0.00060502487
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5076910
Pold_max = 1.5067965
den_err = 0.00054225763
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5077211
Pold_max = 1.5069685
den_err = 0.00048657819
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5077477
Pold_max = 1.5071130
den_err = 0.00043711991
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5077711
Pold_max = 1.5072347
den_err = 0.00039312632
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5077918
Pold_max = 1.5073373
den_err = 0.00035393794
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5078102
Pold_max = 1.5074240
den_err = 0.00031898017
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5078265
Pold_max = 1.5074976
den_err = 0.00028775233
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5078410
Pold_max = 1.5075601
den_err = 0.00025981802
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5078540
Pold_max = 1.5076134
den_err = 0.00023479649
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5078656
Pold_max = 1.5076589
den_err = 0.00021235518
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5078760
Pold_max = 1.5076979
den_err = 0.00019220329
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5078854
Pold_max = 1.5077315
den_err = 0.00017408609
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5078939
Pold_max = 1.5077604
den_err = 0.00015778009
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5079016
Pold_max = 1.5077854
den_err = 0.00014308888
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5079086
Pold_max = 1.5078071
den_err = 0.00012983954
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5079150
Pold_max = 1.5078260
den_err = 0.00011787955
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5079209
Pold_max = 1.5078425
den_err = 0.00010707411
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5079263
Pold_max = 1.5078570
den_err = 9.7303910e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5079312
Pold_max = 1.5078698
den_err = 8.8463112e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5079358
Pold_max = 1.5078811
den_err = 8.0457704e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5079400
Pold_max = 1.5078911
den_err = 7.3204015e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5079439
Pold_max = 1.5079000
den_err = 6.6627463e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5079476
Pold_max = 1.5079080
den_err = 6.0661467e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5079510
Pold_max = 1.5079152
den_err = 5.5246492e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5079541
Pold_max = 1.5079217
den_err = 5.0329239e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5079571
Pold_max = 1.5079275
den_err = 4.5861918e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5079599
Pold_max = 1.5079329
den_err = 4.1801633e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5079625
Pold_max = 1.5079377
den_err = 3.8109830e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5079649
Pold_max = 1.5079421
den_err = 3.4751825e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5079672
Pold_max = 1.5079462
den_err = 3.1696375e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5079693
Pold_max = 1.5079499
den_err = 2.8915319e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5079713
Pold_max = 1.5079534
den_err = 2.6383242e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5079732
Pold_max = 1.5079566
den_err = 2.4077197e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5079750
Pold_max = 1.5079595
den_err = 2.1976440e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5079767
Pold_max = 1.5079623
den_err = 2.0062214e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5079783
Pold_max = 1.5079648
den_err = 1.8317538e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5079797
Pold_max = 1.5079672
den_err = 1.6727037e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5079811
Pold_max = 1.5079694
den_err = 1.5420002e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5079825
Pold_max = 1.5079715
den_err = 1.4330382e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5079837
Pold_max = 1.5079734
den_err = 1.3320571e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5079849
Pold_max = 1.5079752
den_err = 1.2384329e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5079860
Pold_max = 1.5079769
den_err = 1.1515962e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5079870
Pold_max = 1.5079785
den_err = 1.0710262e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5079880
Pold_max = 1.5079800
den_err = 9.9624624e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.17100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.17200000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 7.3780000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 4.4930000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.51520
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.17100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.6970000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.78888
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 3.4020000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  18.97
actual force: n=  0 MOL[i].f[n]=  -0.0183459169673
all forces: n= 

s=  0 force(s,n)=  (-0.0183459169673-0j)
s=  1 force(s,n)=  (-0.0205983834438-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0536925168046
all forces: n= 

s=  0 force(s,n)=  (-0.0536925168046-0j)
s=  1 force(s,n)=  (-0.0519118468155-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0697008215077
all forces: n= 

s=  0 force(s,n)=  (-0.0697008215077-0j)
s=  1 force(s,n)=  (-0.0653417579869-0j)
actual force: n=  3 MOL[i].f[n]=  -3.89864656087e-05
all forces: n= 

s=  0 force(s,n)=  (-3.89864656087e-05-0j)
s=  1 force(s,n)=  (0.00116109099168-0j)
actual force: n=  4 MOL[i].f[n]=  0.0056001270338
all forces: n= 

s=  0 force(s,n)=  (0.0056001270338-0j)
s=  1 force(s,n)=  (0.00676836774897-0j)
actual force: n=  5 MOL[i].f[n]=  0.0823140562529
all forces: n= 

s=  0 force(s,n)=  (0.0823140562529-0j)
s=  1 force(s,n)=  (0.0747830470572-0j)
actual force: n=  6 MOL[i].f[n]=  0.0152883829187
all forces: n= 

s=  0 force(s,n)=  (0.0152883829187-0j)
s=  1 force(s,n)=  (0.00202244279337-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0107140199643
all forces: n= 

s=  0 force(s,n)=  (-0.0107140199643-0j)
s=  1 force(s,n)=  (-0.0157164335945-0j)
actual force: n=  8 MOL[i].f[n]=  -0.129840974681
all forces: n= 

s=  0 force(s,n)=  (-0.129840974681-0j)
s=  1 force(s,n)=  (-0.116463335213-0j)
actual force: n=  9 MOL[i].f[n]=  0.0864348758113
all forces: n= 

s=  0 force(s,n)=  (0.0864348758113-0j)
s=  1 force(s,n)=  (0.0858714628092-0j)
actual force: n=  10 MOL[i].f[n]=  0.0121800241311
all forces: n= 

s=  0 force(s,n)=  (0.0121800241311-0j)
s=  1 force(s,n)=  (0.0118174959472-0j)
actual force: n=  11 MOL[i].f[n]=  0.016569752153
all forces: n= 

s=  0 force(s,n)=  (0.016569752153-0j)
s=  1 force(s,n)=  (0.00927868088424-0j)
actual force: n=  12 MOL[i].f[n]=  -0.125228053151
all forces: n= 

s=  0 force(s,n)=  (-0.125228053151-0j)
s=  1 force(s,n)=  (-0.126247192147-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0613646847298
all forces: n= 

s=  0 force(s,n)=  (-0.0613646847298-0j)
s=  1 force(s,n)=  (-0.0605673857062-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0612469635473
all forces: n= 

s=  0 force(s,n)=  (-0.0612469635473-0j)
s=  1 force(s,n)=  (-0.0584674249231-0j)
actual force: n=  15 MOL[i].f[n]=  0.115960780452
all forces: n= 

s=  0 force(s,n)=  (0.115960780452-0j)
s=  1 force(s,n)=  (0.116634245689-0j)
actual force: n=  16 MOL[i].f[n]=  0.0335290805822
all forces: n= 

s=  0 force(s,n)=  (0.0335290805822-0j)
s=  1 force(s,n)=  (0.0332934717858-0j)
actual force: n=  17 MOL[i].f[n]=  0.00838636427753
all forces: n= 

s=  0 force(s,n)=  (0.00838636427753-0j)
s=  1 force(s,n)=  (0.0032703590216-0j)
actual force: n=  18 MOL[i].f[n]=  0.0586935905167
all forces: n= 

s=  0 force(s,n)=  (0.0586935905167-0j)
s=  1 force(s,n)=  (0.0588718875771-0j)
actual force: n=  19 MOL[i].f[n]=  0.0314000503828
all forces: n= 

s=  0 force(s,n)=  (0.0314000503828-0j)
s=  1 force(s,n)=  (0.0302455064638-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00423495992631
all forces: n= 

s=  0 force(s,n)=  (-0.00423495992631-0j)
s=  1 force(s,n)=  (-0.00339692920227-0j)
actual force: n=  21 MOL[i].f[n]=  0.014894874555
all forces: n= 

s=  0 force(s,n)=  (0.014894874555-0j)
s=  1 force(s,n)=  (0.0121101414012-0j)
actual force: n=  22 MOL[i].f[n]=  0.00906958606685
all forces: n= 

s=  0 force(s,n)=  (0.00906958606685-0j)
s=  1 force(s,n)=  (0.00825777937716-0j)
actual force: n=  23 MOL[i].f[n]=  -0.00277412582631
all forces: n= 

s=  0 force(s,n)=  (-0.00277412582631-0j)
s=  1 force(s,n)=  (-0.00182484952584-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0993169380459
all forces: n= 

s=  0 force(s,n)=  (-0.0993169380459-0j)
s=  1 force(s,n)=  (-0.0988599717028-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0439161577147
all forces: n= 

s=  0 force(s,n)=  (-0.0439161577147-0j)
s=  1 force(s,n)=  (-0.0431694891175-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0177067955547
all forces: n= 

s=  0 force(s,n)=  (-0.0177067955547-0j)
s=  1 force(s,n)=  (-0.0172897904155-0j)
actual force: n=  27 MOL[i].f[n]=  0.0273144341899
all forces: n= 

s=  0 force(s,n)=  (0.0273144341899-0j)
s=  1 force(s,n)=  (0.0272549997267-0j)
actual force: n=  28 MOL[i].f[n]=  0.0263112890306
all forces: n= 

s=  0 force(s,n)=  (0.0263112890306-0j)
s=  1 force(s,n)=  (0.0257376804163-0j)
actual force: n=  29 MOL[i].f[n]=  0.0416628338954
all forces: n= 

s=  0 force(s,n)=  (0.0416628338954-0j)
s=  1 force(s,n)=  (0.0421914367779-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0144366578501
all forces: n= 

s=  0 force(s,n)=  (-0.0144366578501-0j)
s=  1 force(s,n)=  (-0.014315114041-0j)
actual force: n=  31 MOL[i].f[n]=  0.0217241883379
all forces: n= 

s=  0 force(s,n)=  (0.0217241883379-0j)
s=  1 force(s,n)=  (0.0216082218572-0j)
actual force: n=  32 MOL[i].f[n]=  0.035044341714
all forces: n= 

s=  0 force(s,n)=  (0.035044341714-0j)
s=  1 force(s,n)=  (0.035171863387-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0453296218356
all forces: n= 

s=  0 force(s,n)=  (-0.0453296218356-0j)
s=  1 force(s,n)=  (0.0174346624358-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0634816733387
all forces: n= 

s=  0 force(s,n)=  (-0.0634816733387-0j)
s=  1 force(s,n)=  (-0.0629608958875-0j)
actual force: n=  35 MOL[i].f[n]=  0.0163169604377
all forces: n= 

s=  0 force(s,n)=  (0.0163169604377-0j)
s=  1 force(s,n)=  (0.0666797745305-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0236933113593
all forces: n= 

s=  0 force(s,n)=  (-0.0236933113593-0j)
s=  1 force(s,n)=  (-0.0287528119875-0j)
actual force: n=  37 MOL[i].f[n]=  0.108932582452
all forces: n= 

s=  0 force(s,n)=  (0.108932582452-0j)
s=  1 force(s,n)=  (0.110202690712-0j)
actual force: n=  38 MOL[i].f[n]=  0.014668980704
all forces: n= 

s=  0 force(s,n)=  (0.014668980704-0j)
s=  1 force(s,n)=  (0.0119661811375-0j)
actual force: n=  39 MOL[i].f[n]=  0.0447871242027
all forces: n= 

s=  0 force(s,n)=  (0.0447871242027-0j)
s=  1 force(s,n)=  (-0.0847501556317-0j)
actual force: n=  40 MOL[i].f[n]=  -0.125956952624
all forces: n= 

s=  0 force(s,n)=  (-0.125956952624-0j)
s=  1 force(s,n)=  (-0.100515177172-0j)
actual force: n=  41 MOL[i].f[n]=  0.0752466201823
all forces: n= 

s=  0 force(s,n)=  (0.0752466201823-0j)
s=  1 force(s,n)=  (0.0751300997325-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0333748698048
all forces: n= 

s=  0 force(s,n)=  (-0.0333748698048-0j)
s=  1 force(s,n)=  (0.00232071225528-0j)
actual force: n=  43 MOL[i].f[n]=  0.105931089522
all forces: n= 

s=  0 force(s,n)=  (0.105931089522-0j)
s=  1 force(s,n)=  (0.0709413850451-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0272076796781
all forces: n= 

s=  0 force(s,n)=  (-0.0272076796781-0j)
s=  1 force(s,n)=  (-0.0210129730131-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0772067009054
all forces: n= 

s=  0 force(s,n)=  (-0.0772067009054-0j)
s=  1 force(s,n)=  (-0.0184453624486-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0527954858221
all forces: n= 

s=  0 force(s,n)=  (-0.0527954858221-0j)
s=  1 force(s,n)=  (-0.0107699978687-0j)
actual force: n=  47 MOL[i].f[n]=  0.153941935224
all forces: n= 

s=  0 force(s,n)=  (0.153941935224-0j)
s=  1 force(s,n)=  (0.0114327667507-0j)
actual force: n=  48 MOL[i].f[n]=  0.14584876882
all forces: n= 

s=  0 force(s,n)=  (0.14584876882-0j)
s=  1 force(s,n)=  (0.0951955611107-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00880448632666
all forces: n= 

s=  0 force(s,n)=  (-0.00880448632666-0j)
s=  1 force(s,n)=  (-0.0141418440727-0j)
actual force: n=  50 MOL[i].f[n]=  -0.133445861275
all forces: n= 

s=  0 force(s,n)=  (-0.133445861275-0j)
s=  1 force(s,n)=  (-0.103424881491-0j)
actual force: n=  51 MOL[i].f[n]=  0.0165737560875
all forces: n= 

s=  0 force(s,n)=  (0.0165737560875-0j)
s=  1 force(s,n)=  (0.0224481445687-0j)
actual force: n=  52 MOL[i].f[n]=  0.0516822596079
all forces: n= 

s=  0 force(s,n)=  (0.0516822596079-0j)
s=  1 force(s,n)=  (0.0250088866639-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0792625125136
all forces: n= 

s=  0 force(s,n)=  (-0.0792625125136-0j)
s=  1 force(s,n)=  (0.0280901842357-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0860536860312
all forces: n= 

s=  0 force(s,n)=  (-0.0860536860312-0j)
s=  1 force(s,n)=  (-0.0875226926922-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0514350404934
all forces: n= 

s=  0 force(s,n)=  (-0.0514350404934-0j)
s=  1 force(s,n)=  (-0.0489113510428-0j)
actual force: n=  56 MOL[i].f[n]=  0.0250652188928
all forces: n= 

s=  0 force(s,n)=  (0.0250652188928-0j)
s=  1 force(s,n)=  (-0.0312681841237-0j)
actual force: n=  57 MOL[i].f[n]=  -0.018747211473
all forces: n= 

s=  0 force(s,n)=  (-0.018747211473-0j)
s=  1 force(s,n)=  (-0.0118156304759-0j)
actual force: n=  58 MOL[i].f[n]=  0.0494450013461
all forces: n= 

s=  0 force(s,n)=  (0.0494450013461-0j)
s=  1 force(s,n)=  (0.0423982515978-0j)
actual force: n=  59 MOL[i].f[n]=  0.0655548296605
all forces: n= 

s=  0 force(s,n)=  (0.0655548296605-0j)
s=  1 force(s,n)=  (0.0663512725869-0j)
actual force: n=  60 MOL[i].f[n]=  0.172345498577
all forces: n= 

s=  0 force(s,n)=  (0.172345498577-0j)
s=  1 force(s,n)=  (0.222133617463-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0325225812946
all forces: n= 

s=  0 force(s,n)=  (-0.0325225812946-0j)
s=  1 force(s,n)=  (-0.0215140079597-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0119062278751
all forces: n= 

s=  0 force(s,n)=  (-0.0119062278751-0j)
s=  1 force(s,n)=  (-0.033795041091-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0588877167321
all forces: n= 

s=  0 force(s,n)=  (-0.0588877167321-0j)
s=  1 force(s,n)=  (-0.0577110728594-0j)
actual force: n=  64 MOL[i].f[n]=  0.011584043491
all forces: n= 

s=  0 force(s,n)=  (0.011584043491-0j)
s=  1 force(s,n)=  (0.0147667237177-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00647017360589
all forces: n= 

s=  0 force(s,n)=  (-0.00647017360589-0j)
s=  1 force(s,n)=  (-0.00865491518121-0j)
actual force: n=  66 MOL[i].f[n]=  -0.122949854975
all forces: n= 

s=  0 force(s,n)=  (-0.122949854975-0j)
s=  1 force(s,n)=  (-0.141116286415-0j)
actual force: n=  67 MOL[i].f[n]=  -0.000155869325566
all forces: n= 

s=  0 force(s,n)=  (-0.000155869325566-0j)
s=  1 force(s,n)=  (-0.00475059959208-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0642791034999
all forces: n= 

s=  0 force(s,n)=  (-0.0642791034999-0j)
s=  1 force(s,n)=  (-0.0366049885524-0j)
actual force: n=  69 MOL[i].f[n]=  0.0707966839574
all forces: n= 

s=  0 force(s,n)=  (0.0707966839574-0j)
s=  1 force(s,n)=  (0.070780973827-0j)
actual force: n=  70 MOL[i].f[n]=  0.0289492703927
all forces: n= 

s=  0 force(s,n)=  (0.0289492703927-0j)
s=  1 force(s,n)=  (0.0280300526281-0j)
actual force: n=  71 MOL[i].f[n]=  0.0286090382613
all forces: n= 

s=  0 force(s,n)=  (0.0286090382613-0j)
s=  1 force(s,n)=  (0.028940203755-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00775189333767
all forces: n= 

s=  0 force(s,n)=  (-0.00775189333767-0j)
s=  1 force(s,n)=  (-0.00669974340439-0j)
actual force: n=  73 MOL[i].f[n]=  0.00206246046315
all forces: n= 

s=  0 force(s,n)=  (0.00206246046315-0j)
s=  1 force(s,n)=  (0.00409363876004-0j)
actual force: n=  74 MOL[i].f[n]=  0.00799667278571
all forces: n= 

s=  0 force(s,n)=  (0.00799667278571-0j)
s=  1 force(s,n)=  (0.00742867311639-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0375773511544
all forces: n= 

s=  0 force(s,n)=  (-0.0375773511544-0j)
s=  1 force(s,n)=  (-0.0374055253987-0j)
actual force: n=  76 MOL[i].f[n]=  0.006438415598
all forces: n= 

s=  0 force(s,n)=  (0.006438415598-0j)
s=  1 force(s,n)=  (0.00175887610774-0j)
actual force: n=  77 MOL[i].f[n]=  0.0366985950505
all forces: n= 

s=  0 force(s,n)=  (0.0366985950505-0j)
s=  1 force(s,n)=  (0.0368305277468-0j)
half  4.95593740377 -6.10040879443 -3.89864656087e-05 -113.552948264
end  4.95593740377 -6.10079865908 -3.89864656087e-05 0.203663696513
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.95593740377 -6.10079865908 -3.89864656087e-05
n= 0 D(0,1,n)=  -2.35040127804
n= 1 D(0,1,n)=  -0.850202031927
n= 2 D(0,1,n)=  -2.37701165896
n= 3 D(0,1,n)=  -1.25851487485
n= 4 D(0,1,n)=  -0.328727771537
n= 5 D(0,1,n)=  2.2239377589
n= 6 D(0,1,n)=  -1.34171706967
n= 7 D(0,1,n)=  1.23360889874
n= 8 D(0,1,n)=  0.204960723621
n= 9 D(0,1,n)=  0.128923931596
n= 10 D(0,1,n)=  2.54076078532
n= 11 D(0,1,n)=  8.90357180963
n= 12 D(0,1,n)=  3.6147876321
n= 13 D(0,1,n)=  2.34558138768
n= 14 D(0,1,n)=  -6.52686350794
n= 15 D(0,1,n)=  2.16396905522
n= 16 D(0,1,n)=  -2.18682316446
n= 17 D(0,1,n)=  1.23687278347
n= 18 D(0,1,n)=  0.203760701938
n= 19 D(0,1,n)=  0.179284832638
n= 20 D(0,1,n)=  -0.855276910799
n= 21 D(0,1,n)=  -0.220315308337
n= 22 D(0,1,n)=  -0.0212476320504
n= 23 D(0,1,n)=  0.0650443998033
n= 24 D(0,1,n)=  -0.383298924921
n= 25 D(0,1,n)=  -1.18493293728
n= 26 D(0,1,n)=  -0.36514028737
n= 27 D(0,1,n)=  -1.26379591797
n= 28 D(0,1,n)=  -1.39691561389
n= 29 D(0,1,n)=  -1.42739539934
n= 30 D(0,1,n)=  -0.292319401494
n= 31 D(0,1,n)=  0.0288164540534
n= 32 D(0,1,n)=  0.176210132082
n= 33 D(0,1,n)=  -2.33353773393
n= 34 D(0,1,n)=  -1.16751441624
n= 35 D(0,1,n)=  -2.75130273613
n= 36 D(0,1,n)=  0.855106219962
n= 37 D(0,1,n)=  1.49830673867
n= 38 D(0,1,n)=  0.499746173082
n= 39 D(0,1,n)=  6.44927977086
n= 40 D(0,1,n)=  -0.0788792301106
n= 41 D(0,1,n)=  1.86722900867
n= 42 D(0,1,n)=  0.162088897705
n= 43 D(0,1,n)=  0.683102187426
n= 44 D(0,1,n)=  0.0608579801163
n= 45 D(0,1,n)=  -2.43617551147
n= 46 D(0,1,n)=  -0.716003135247
n= 47 D(0,1,n)=  -0.25603846938
n= 48 D(0,1,n)=  -0.213805857871
n= 49 D(0,1,n)=  -0.244979594885
n= 50 D(0,1,n)=  -2.14919897679
n= 51 D(0,1,n)=  -2.21718480205
n= 52 D(0,1,n)=  -1.7152155552
n= 53 D(0,1,n)=  -0.375274730854
n= 54 D(0,1,n)=  -1.47422815027
n= 55 D(0,1,n)=  -0.031711993163
n= 56 D(0,1,n)=  -0.218588696708
n= 57 D(0,1,n)=  0.314708679577
n= 58 D(0,1,n)=  0.160275520818
n= 59 D(0,1,n)=  0.477725974128
n= 60 D(0,1,n)=  0.800723873533
n= 61 D(0,1,n)=  1.8569046575
n= 62 D(0,1,n)=  1.42402368447
n= 63 D(0,1,n)=  -0.740159720172
n= 64 D(0,1,n)=  0.207830780967
n= 65 D(0,1,n)=  -0.296681598389
n= 66 D(0,1,n)=  2.52688349885
n= 67 D(0,1,n)=  -0.299389762779
n= 68 D(0,1,n)=  0.595430641448
n= 69 D(0,1,n)=  -0.606538599339
n= 70 D(0,1,n)=  -0.383629049717
n= 71 D(0,1,n)=  -0.248780827369
n= 72 D(0,1,n)=  0.00402535546365
n= 73 D(0,1,n)=  -0.105732683966
n= 74 D(0,1,n)=  0.148129774052
n= 75 D(0,1,n)=  -0.0922644664213
n= 76 D(0,1,n)=  -0.0225676713593
n= 77 D(0,1,n)=  -0.0361870434502
v=  [-7.2779057872206744e-05, 0.00069321420186913463, -0.00014484205265009303, -0.00027866503483143292, -0.00034637815245037285, 0.00012509313491800475, -6.9665418566762323e-05, -0.0005195153066800298, 0.00047906973652318466, -8.3830933376210796e-05, -0.00034769316176856994, 0.00067991913141526026, 0.00047990898540752671, 0.00014714619551668077, -0.00065702684536439351, -0.00042371083622167258, -0.00083300321725799276, -0.00031560788056605906, 0.0042109871116152138, 0.0036700671965061169, -0.00023885147327618004, 0.0016010158343898742, 0.0028572476640745608, 0.0021799476128350694, -0.0042613454005338341, -4.3597119297634132e-05, -0.00036848224849871781, -0.00060070947562866346, 0.00035402948383509786, 0.00079887831167570601, -0.00058842567076911598, -0.00043211216122353681, 0.00029505093845386214, 4.5885718835833514e-05, -0.00010378458060215021, 7.7061518143910982e-05, -0.0013635931497192227, 0.0031590716616350279, -0.0018673893869678316, 0.00044726684478209311, 0.0004001327034566492, 4.3381158206628025e-05, -0.00076388716715012391, -0.00075536335699880009, 0.0015595150230832289, -0.00083744330778670649, 0.00024625899939657598, -9.8014052227653179e-05, 0.00075853241693409296, -5.7647310197065365e-06, -0.00037527913576016153, 0.00066888462279150675, -0.00015247776442245078, -0.0012214525084144967, -0.00022458757428232018, 0.00023757687671988742, -0.00025424979688121494, -0.0003199039919145285, 1.2342014422019837e-05, -0.00088350501198582296, -9.8228912301698374e-05, -0.00022289903384802834, 0.0011178200049074265, 0.0024495593148440146, -0.001085397931904252, 0.00075392303989728327, -0.00028170488304638306, 0.00035195926258135309, 0.00032031928397863185, -0.0031642790545911206, -0.00080743774259806837, -0.0017528158289198904, 0.0011867987491376889, -0.0024786746214733812, 0.0011472446613411784, 0.00028141791820535686, 0.00038753287765902478, 0.00080490366610230031]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999744
Pold_max = 1.9998998
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9998998
den_err = 1.9992247
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999874
Pold_max = 1.9999744
den_err = 1.9999171
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999916
Pold_max = 1.9999874
den_err = 1.9999961
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999916
Pold_max = 1.9999916
den_err = 1.9999963
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999811
Pold_max = 1.9999998
den_err = 0.39999926
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998948
Pold_max = 1.6004789
den_err = 0.31999432
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9338820
Pold_max = 1.4953577
den_err = 0.25597820
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5409517
Pold_max = 1.3933300
den_err = 0.19068383
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5262091
Pold_max = 1.3419888
den_err = 0.13480215
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5197137
Pold_max = 1.3252785
den_err = 0.10966029
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5156842
Pold_max = 1.3570950
den_err = 0.088725306
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5131573
Pold_max = 1.3871959
den_err = 0.071593194
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5115859
Pold_max = 1.4128935
den_err = 0.057687323
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5106346
Pold_max = 1.4329463
den_err = 0.046448282
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5100893
Pold_max = 1.4486742
den_err = 0.037386030
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5098096
Pold_max = 1.4610663
den_err = 0.030088718
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5097022
Pold_max = 1.4708709
den_err = 0.024217037
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5097044
Pold_max = 1.4786586
den_err = 0.019494373
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5097741
Pold_max = 1.4848673
den_err = 0.015696561
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5098827
Pold_max = 1.4898348
den_err = 0.012642582
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5100114
Pold_max = 1.4938226
den_err = 0.010186567
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5101478
Pold_max = 1.4970346
den_err = 0.0082111328
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5102838
Pold_max = 1.4996300
den_err = 0.0066218987
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5104144
Pold_max = 1.5017336
den_err = 0.0053430187
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5105368
Pold_max = 1.5034436
den_err = 0.0043135610
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5106495
Pold_max = 1.5048378
den_err = 0.0034845838
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5107518
Pold_max = 1.5059776
den_err = 0.0028167787
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5108439
Pold_max = 1.5069120
den_err = 0.0022785745
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5109261
Pold_max = 1.5076799
den_err = 0.0018446122
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5109992
Pold_max = 1.5083127
den_err = 0.0014945203
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5110638
Pold_max = 1.5088354
den_err = 0.0012119316
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5111208
Pold_max = 1.5092682
den_err = 0.00098369305
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5111709
Pold_max = 1.5096273
den_err = 0.00079923259
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5112149
Pold_max = 1.5099260
den_err = 0.00068827522
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5112536
Pold_max = 1.5101750
den_err = 0.00061741867
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5112875
Pold_max = 1.5103830
den_err = 0.00055454277
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5113173
Pold_max = 1.5105571
den_err = 0.00049867007
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5113434
Pold_max = 1.5107032
den_err = 0.00044894732
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5113664
Pold_max = 1.5108260
den_err = 0.00040463090
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5113867
Pold_max = 1.5109295
den_err = 0.00036507330
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5114046
Pold_max = 1.5110169
den_err = 0.00032971074
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5114204
Pold_max = 1.5110908
den_err = 0.00029805223
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5114344
Pold_max = 1.5111536
den_err = 0.00026966975
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5114469
Pold_max = 1.5112070
den_err = 0.00024418981
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5114580
Pold_max = 1.5112524
den_err = 0.00022128603
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5114679
Pold_max = 1.5112913
den_err = 0.00020067272
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5114769
Pold_max = 1.5113247
den_err = 0.00018209938
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5114849
Pold_max = 1.5113533
den_err = 0.00016534595
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5114921
Pold_max = 1.5113780
den_err = 0.00015021875
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5114987
Pold_max = 1.5113994
den_err = 0.00013654696
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5115047
Pold_max = 1.5114179
den_err = 0.00012417963
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5115101
Pold_max = 1.5114341
den_err = 0.00011298311
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5115151
Pold_max = 1.5114482
den_err = 0.00010283883
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5115197
Pold_max = 1.5114606
den_err = 9.3641394e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5115239
Pold_max = 1.5114715
den_err = 8.5296979e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5115278
Pold_max = 1.5114811
den_err = 7.7721881e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5115314
Pold_max = 1.5114897
den_err = 7.0841317e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5115348
Pold_max = 1.5114973
den_err = 6.4588364e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5115379
Pold_max = 1.5115041
den_err = 5.8903044e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5115408
Pold_max = 1.5115103
den_err = 5.3731530e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5115435
Pold_max = 1.5115158
den_err = 4.9025447e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5115460
Pold_max = 1.5115208
den_err = 4.4741270e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5115483
Pold_max = 1.5115253
den_err = 4.0839791e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5115506
Pold_max = 1.5115295
den_err = 3.7285650e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5115526
Pold_max = 1.5115332
den_err = 3.4046932e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5115546
Pold_max = 1.5115367
den_err = 3.1094799e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5115564
Pold_max = 1.5115399
den_err = 2.8403174e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5115581
Pold_max = 1.5115428
den_err = 2.5948455e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5115598
Pold_max = 1.5115455
den_err = 2.3709269e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5115613
Pold_max = 1.5115481
den_err = 2.1666243e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5115627
Pold_max = 1.5115504
den_err = 1.9801809e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5115641
Pold_max = 1.5115526
den_err = 1.8100026e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5115654
Pold_max = 1.5115546
den_err = 1.6546422e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5115666
Pold_max = 1.5115565
den_err = 1.5127850e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5115677
Pold_max = 1.5115583
den_err = 1.3832363e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5115688
Pold_max = 1.5115599
den_err = 1.2649098e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5115698
Pold_max = 1.5115615
den_err = 1.1568177e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5115707
Pold_max = 1.5115629
den_err = 1.0580610e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5115716
Pold_max = 1.5115643
den_err = 9.6782157e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Ground state calculations, time = 6.7540000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7130000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.49641
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.77892
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.097
actual force: n=  0 MOL[i].f[n]=  0.0343060962762
all forces: n= 

s=  0 force(s,n)=  (0.0343060962762-0j)
s=  1 force(s,n)=  (0.0323493796414-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0382310935551
all forces: n= 

s=  0 force(s,n)=  (-0.0382310935551-0j)
s=  1 force(s,n)=  (-0.0356083391658-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0537518574194
all forces: n= 

s=  0 force(s,n)=  (-0.0537518574194-0j)
s=  1 force(s,n)=  (-0.0485004486519-0j)
actual force: n=  3 MOL[i].f[n]=  0.0291157951134
all forces: n= 

s=  0 force(s,n)=  (0.0291157951134-0j)
s=  1 force(s,n)=  (0.0290778724728-0j)
actual force: n=  4 MOL[i].f[n]=  0.032950330416
all forces: n= 

s=  0 force(s,n)=  (0.032950330416-0j)
s=  1 force(s,n)=  (0.0336032837149-0j)
actual force: n=  5 MOL[i].f[n]=  0.107285831519
all forces: n= 

s=  0 force(s,n)=  (0.107285831519-0j)
s=  1 force(s,n)=  (0.0984244169134-0j)
actual force: n=  6 MOL[i].f[n]=  0.0151607231852
all forces: n= 

s=  0 force(s,n)=  (0.0151607231852-0j)
s=  1 force(s,n)=  (0.0015152565837-0j)
actual force: n=  7 MOL[i].f[n]=  -0.011906516988
all forces: n= 

s=  0 force(s,n)=  (-0.011906516988-0j)
s=  1 force(s,n)=  (-0.0157942576332-0j)
actual force: n=  8 MOL[i].f[n]=  -0.13150293098
all forces: n= 

s=  0 force(s,n)=  (-0.13150293098-0j)
s=  1 force(s,n)=  (-0.11388529073-0j)
actual force: n=  9 MOL[i].f[n]=  0.0385816487383
all forces: n= 

s=  0 force(s,n)=  (0.0385816487383-0j)
s=  1 force(s,n)=  (0.0370423934463-0j)
actual force: n=  10 MOL[i].f[n]=  -0.00686550037595
all forces: n= 

s=  0 force(s,n)=  (-0.00686550037595-0j)
s=  1 force(s,n)=  (-0.00790097577648-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0062733896588
all forces: n= 

s=  0 force(s,n)=  (-0.0062733896588-0j)
s=  1 force(s,n)=  (-0.0148912205561-0j)
actual force: n=  12 MOL[i].f[n]=  -0.166276768905
all forces: n= 

s=  0 force(s,n)=  (-0.166276768905-0j)
s=  1 force(s,n)=  (-0.166232700664-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0682429020295
all forces: n= 

s=  0 force(s,n)=  (-0.0682429020295-0j)
s=  1 force(s,n)=  (-0.0668867713321-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0324133603779
all forces: n= 

s=  0 force(s,n)=  (-0.0324133603779-0j)
s=  1 force(s,n)=  (-0.0293678757483-0j)
actual force: n=  15 MOL[i].f[n]=  0.141968792655
all forces: n= 

s=  0 force(s,n)=  (0.141968792655-0j)
s=  1 force(s,n)=  (0.141754416387-0j)
actual force: n=  16 MOL[i].f[n]=  0.0580320979374
all forces: n= 

s=  0 force(s,n)=  (0.0580320979374-0j)
s=  1 force(s,n)=  (0.0570345532495-0j)
actual force: n=  17 MOL[i].f[n]=  0.0273256575339
all forces: n= 

s=  0 force(s,n)=  (0.0273256575339-0j)
s=  1 force(s,n)=  (0.0208433728717-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0133200143506
all forces: n= 

s=  0 force(s,n)=  (-0.0133200143506-0j)
s=  1 force(s,n)=  (-0.0129319397332-0j)
actual force: n=  19 MOL[i].f[n]=  0.00461132561968
all forces: n= 

s=  0 force(s,n)=  (0.00461132561968-0j)
s=  1 force(s,n)=  (0.00317812943924-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0216002332541
all forces: n= 

s=  0 force(s,n)=  (-0.0216002332541-0j)
s=  1 force(s,n)=  (-0.0205971279475-0j)
actual force: n=  21 MOL[i].f[n]=  0.00109403591191
all forces: n= 

s=  0 force(s,n)=  (0.00109403591191-0j)
s=  1 force(s,n)=  (-0.00208899624465-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0178336243785
all forces: n= 

s=  0 force(s,n)=  (-0.0178336243785-0j)
s=  1 force(s,n)=  (-0.018670073035-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0427798603383
all forces: n= 

s=  0 force(s,n)=  (-0.0427798603383-0j)
s=  1 force(s,n)=  (-0.0416703441326-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0310509423394
all forces: n= 

s=  0 force(s,n)=  (-0.0310509423394-0j)
s=  1 force(s,n)=  (-0.0305767484357-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0227172719954
all forces: n= 

s=  0 force(s,n)=  (-0.0227172719954-0j)
s=  1 force(s,n)=  (-0.0217609915572-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0122611698814
all forces: n= 

s=  0 force(s,n)=  (-0.0122611698814-0j)
s=  1 force(s,n)=  (-0.0118031525595-0j)
actual force: n=  27 MOL[i].f[n]=  0.0252345725066
all forces: n= 

s=  0 force(s,n)=  (0.0252345725066-0j)
s=  1 force(s,n)=  (0.0251051163335-0j)
actual force: n=  28 MOL[i].f[n]=  0.0216252353492
all forces: n= 

s=  0 force(s,n)=  (0.0216252353492-0j)
s=  1 force(s,n)=  (0.020901728285-0j)
actual force: n=  29 MOL[i].f[n]=  0.0328146006311
all forces: n= 

s=  0 force(s,n)=  (0.0328146006311-0j)
s=  1 force(s,n)=  (0.0334709333385-0j)
actual force: n=  30 MOL[i].f[n]=  -0.00887504878399
all forces: n= 

s=  0 force(s,n)=  (-0.00887504878399-0j)
s=  1 force(s,n)=  (-0.00871487637917-0j)
actual force: n=  31 MOL[i].f[n]=  0.0199813866684
all forces: n= 

s=  0 force(s,n)=  (0.0199813866684-0j)
s=  1 force(s,n)=  (0.0198693687407-0j)
actual force: n=  32 MOL[i].f[n]=  0.0280379145717
all forces: n= 

s=  0 force(s,n)=  (0.0280379145717-0j)
s=  1 force(s,n)=  (0.0281933747175-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0450136143812
all forces: n= 

s=  0 force(s,n)=  (-0.0450136143812-0j)
s=  1 force(s,n)=  (0.0211857576857-0j)
actual force: n=  34 MOL[i].f[n]=  -0.00958739096657
all forces: n= 

s=  0 force(s,n)=  (-0.00958739096657-0j)
s=  1 force(s,n)=  (-0.00747817133851-0j)
actual force: n=  35 MOL[i].f[n]=  0.0260683776612
all forces: n= 

s=  0 force(s,n)=  (0.0260683776612-0j)
s=  1 force(s,n)=  (0.0767874252534-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0262038679056
all forces: n= 

s=  0 force(s,n)=  (-0.0262038679056-0j)
s=  1 force(s,n)=  (-0.0315060351641-0j)
actual force: n=  37 MOL[i].f[n]=  0.0477946952589
all forces: n= 

s=  0 force(s,n)=  (0.0477946952589-0j)
s=  1 force(s,n)=  (0.0491191808829-0j)
actual force: n=  38 MOL[i].f[n]=  0.0114576583551
all forces: n= 

s=  0 force(s,n)=  (0.0114576583551-0j)
s=  1 force(s,n)=  (0.00746949191967-0j)
actual force: n=  39 MOL[i].f[n]=  0.0317327056358
all forces: n= 

s=  0 force(s,n)=  (0.0317327056358-0j)
s=  1 force(s,n)=  (-0.0962672874362-0j)
actual force: n=  40 MOL[i].f[n]=  -0.129000208139
all forces: n= 

s=  0 force(s,n)=  (-0.129000208139-0j)
s=  1 force(s,n)=  (-0.102918146617-0j)
actual force: n=  41 MOL[i].f[n]=  0.0845887153649
all forces: n= 

s=  0 force(s,n)=  (0.0845887153649-0j)
s=  1 force(s,n)=  (0.080074210322-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0342760469953
all forces: n= 

s=  0 force(s,n)=  (-0.0342760469953-0j)
s=  1 force(s,n)=  (0.00123166048063-0j)
actual force: n=  43 MOL[i].f[n]=  0.114446176375
all forces: n= 

s=  0 force(s,n)=  (0.114446176375-0j)
s=  1 force(s,n)=  (0.0780006848807-0j)
actual force: n=  44 MOL[i].f[n]=  -0.031115359452
all forces: n= 

s=  0 force(s,n)=  (-0.031115359452-0j)
s=  1 force(s,n)=  (-0.0226863868172-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0373927585311
all forces: n= 

s=  0 force(s,n)=  (-0.0373927585311-0j)
s=  1 force(s,n)=  (0.00688234662309-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0483088974441
all forces: n= 

s=  0 force(s,n)=  (-0.0483088974441-0j)
s=  1 force(s,n)=  (-0.0100599590588-0j)
actual force: n=  47 MOL[i].f[n]=  0.1347967206
all forces: n= 

s=  0 force(s,n)=  (0.1347967206-0j)
s=  1 force(s,n)=  (-0.00690797271499-0j)
actual force: n=  48 MOL[i].f[n]=  0.101062121086
all forces: n= 

s=  0 force(s,n)=  (0.101062121086-0j)
s=  1 force(s,n)=  (0.0634818124213-0j)
actual force: n=  49 MOL[i].f[n]=  -0.013252520744
all forces: n= 

s=  0 force(s,n)=  (-0.013252520744-0j)
s=  1 force(s,n)=  (-0.0185616217705-0j)
actual force: n=  50 MOL[i].f[n]=  -0.122757336826
all forces: n= 

s=  0 force(s,n)=  (-0.122757336826-0j)
s=  1 force(s,n)=  (-0.0948807224649-0j)
actual force: n=  51 MOL[i].f[n]=  0.00994100164568
all forces: n= 

s=  0 force(s,n)=  (0.00994100164568-0j)
s=  1 force(s,n)=  (0.0239073615509-0j)
actual force: n=  52 MOL[i].f[n]=  0.0578605629571
all forces: n= 

s=  0 force(s,n)=  (0.0578605629571-0j)
s=  1 force(s,n)=  (0.0313813996803-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0276341936123
all forces: n= 

s=  0 force(s,n)=  (-0.0276341936123-0j)
s=  1 force(s,n)=  (0.0745159510999-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0955685261364
all forces: n= 

s=  0 force(s,n)=  (-0.0955685261364-0j)
s=  1 force(s,n)=  (-0.101507703913-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0599876010123
all forces: n= 

s=  0 force(s,n)=  (-0.0599876010123-0j)
s=  1 force(s,n)=  (-0.0571753223295-0j)
actual force: n=  56 MOL[i].f[n]=  0.0134201256076
all forces: n= 

s=  0 force(s,n)=  (0.0134201256076-0j)
s=  1 force(s,n)=  (-0.0428124165798-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0161859985043
all forces: n= 

s=  0 force(s,n)=  (-0.0161859985043-0j)
s=  1 force(s,n)=  (-0.00982225510666-0j)
actual force: n=  58 MOL[i].f[n]=  0.0514509901161
all forces: n= 

s=  0 force(s,n)=  (0.0514509901161-0j)
s=  1 force(s,n)=  (0.0455213617314-0j)
actual force: n=  59 MOL[i].f[n]=  0.0708496581483
all forces: n= 

s=  0 force(s,n)=  (0.0708496581483-0j)
s=  1 force(s,n)=  (0.070943502394-0j)
actual force: n=  60 MOL[i].f[n]=  0.192193564493
all forces: n= 

s=  0 force(s,n)=  (0.192193564493-0j)
s=  1 force(s,n)=  (0.228106988462-0j)
actual force: n=  61 MOL[i].f[n]=  -0.043587886382
all forces: n= 

s=  0 force(s,n)=  (-0.043587886382-0j)
s=  1 force(s,n)=  (-0.0341037137493-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0430021135713
all forces: n= 

s=  0 force(s,n)=  (-0.0430021135713-0j)
s=  1 force(s,n)=  (-0.0610796632961-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0833192150669
all forces: n= 

s=  0 force(s,n)=  (-0.0833192150669-0j)
s=  1 force(s,n)=  (-0.0820256578222-0j)
actual force: n=  64 MOL[i].f[n]=  0.0135905842366
all forces: n= 

s=  0 force(s,n)=  (0.0135905842366-0j)
s=  1 force(s,n)=  (0.0163102848831-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0152418229491
all forces: n= 

s=  0 force(s,n)=  (-0.0152418229491-0j)
s=  1 force(s,n)=  (-0.0170261651178-0j)
actual force: n=  66 MOL[i].f[n]=  -0.116988858812
all forces: n= 

s=  0 force(s,n)=  (-0.116988858812-0j)
s=  1 force(s,n)=  (-0.12522634378-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0010349905755
all forces: n= 

s=  0 force(s,n)=  (-0.0010349905755-0j)
s=  1 force(s,n)=  (-0.00252274821729-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0727268954347
all forces: n= 

s=  0 force(s,n)=  (-0.0727268954347-0j)
s=  1 force(s,n)=  (-0.040977300046-0j)
actual force: n=  69 MOL[i].f[n]=  0.102819457412
all forces: n= 

s=  0 force(s,n)=  (0.102819457412-0j)
s=  1 force(s,n)=  (0.102700752656-0j)
actual force: n=  70 MOL[i].f[n]=  0.0394944487086
all forces: n= 

s=  0 force(s,n)=  (0.0394944487086-0j)
s=  1 force(s,n)=  (0.0381855183894-0j)
actual force: n=  71 MOL[i].f[n]=  0.0370338624757
all forces: n= 

s=  0 force(s,n)=  (0.0370338624757-0j)
s=  1 force(s,n)=  (0.0373067234448-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0103768391573
all forces: n= 

s=  0 force(s,n)=  (-0.0103768391573-0j)
s=  1 force(s,n)=  (-0.00923861844228-0j)
actual force: n=  73 MOL[i].f[n]=  0.00264077018065
all forces: n= 

s=  0 force(s,n)=  (0.00264077018065-0j)
s=  1 force(s,n)=  (0.00456544082913-0j)
actual force: n=  74 MOL[i].f[n]=  0.00379529039975
all forces: n= 

s=  0 force(s,n)=  (0.00379529039975-0j)
s=  1 force(s,n)=  (0.00331242630212-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0383620147907
all forces: n= 

s=  0 force(s,n)=  (-0.0383620147907-0j)
s=  1 force(s,n)=  (-0.038201951624-0j)
actual force: n=  76 MOL[i].f[n]=  0.00607780076293
all forces: n= 

s=  0 force(s,n)=  (0.00607780076293-0j)
s=  1 force(s,n)=  (0.00177015687466-0j)
actual force: n=  77 MOL[i].f[n]=  0.035586110887
all forces: n= 

s=  0 force(s,n)=  (0.035586110887-0j)
s=  1 force(s,n)=  (0.0357442587864-0j)
half  4.95036410307 -6.10118852374 0.0291157951134 -113.551212953
end  4.95036410307 -5.81003057261 0.0291157951134 0.202002768591
Hopping probability matrix = 

     0.86558494     0.13441506
    0.061379061     0.93862094
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.95036410307 -5.81003057261 0.0291157951134
n= 0 D(0,1,n)=  1.69777723019
n= 1 D(0,1,n)=  1.18258661663
n= 2 D(0,1,n)=  1.25859387762
n= 3 D(0,1,n)=  2.01212897534
n= 4 D(0,1,n)=  -0.413945679046
n= 5 D(0,1,n)=  -1.27252865163
n= 6 D(0,1,n)=  -0.560707576107
n= 7 D(0,1,n)=  2.55559596252
n= 8 D(0,1,n)=  -2.8517770805
n= 9 D(0,1,n)=  1.1944945069
n= 10 D(0,1,n)=  -1.56373200255
n= 11 D(0,1,n)=  8.95804707809
n= 12 D(0,1,n)=  1.30958576364
n= 13 D(0,1,n)=  -2.35162853646
n= 14 D(0,1,n)=  -11.8913448589
n= 15 D(0,1,n)=  -2.73071651365
n= 16 D(0,1,n)=  -0.871064998002
n= 17 D(0,1,n)=  4.17236143486
n= 18 D(0,1,n)=  -3.09340665948
n= 19 D(0,1,n)=  -1.39756777584
n= 20 D(0,1,n)=  -0.272435467226
n= 21 D(0,1,n)=  0.225630470558
n= 22 D(0,1,n)=  -0.481302956707
n= 23 D(0,1,n)=  -0.64682342004
n= 24 D(0,1,n)=  -0.24159913326
n= 25 D(0,1,n)=  1.09464103921
n= 26 D(0,1,n)=  0.654322996266
n= 27 D(0,1,n)=  1.83159374215
n= 28 D(0,1,n)=  1.79873686644
n= 29 D(0,1,n)=  1.74749571729
n= 30 D(0,1,n)=  0.344146101918
n= 31 D(0,1,n)=  -0.187187410319
n= 32 D(0,1,n)=  -0.358044675721
n= 33 D(0,1,n)=  -4.02331592436
n= 34 D(0,1,n)=  0.942442814044
n= 35 D(0,1,n)=  -4.80979062012
n= 36 D(0,1,n)=  -1.10644354472
n= 37 D(0,1,n)=  0.89949166453
n= 38 D(0,1,n)=  0.0393679902968
n= 39 D(0,1,n)=  -1.7273737872
n= 40 D(0,1,n)=  -3.34867347198
n= 41 D(0,1,n)=  1.1976621826
n= 42 D(0,1,n)=  0.405599515518
n= 43 D(0,1,n)=  0.180684950632
n= 44 D(0,1,n)=  -0.110767371508
n= 45 D(0,1,n)=  6.09445992246
n= 46 D(0,1,n)=  2.83761217309
n= 47 D(0,1,n)=  3.21410517401
n= 48 D(0,1,n)=  -1.13891737672
n= 49 D(0,1,n)=  -0.934504058551
n= 50 D(0,1,n)=  -0.819707533485
n= 51 D(0,1,n)=  -3.05789508692
n= 52 D(0,1,n)=  1.71254328349
n= 53 D(0,1,n)=  4.12729056686
n= 54 D(0,1,n)=  -2.0421250328
n= 55 D(0,1,n)=  -0.0128182829194
n= 56 D(0,1,n)=  -0.663882944286
n= 57 D(0,1,n)=  0.753114446159
n= 58 D(0,1,n)=  0.35500050096
n= 59 D(0,1,n)=  0.55256280622
n= 60 D(0,1,n)=  1.63533571814
n= 61 D(0,1,n)=  -2.85258347477
n= 62 D(0,1,n)=  -1.16366303706
n= 63 D(0,1,n)=  -0.417275386081
n= 64 D(0,1,n)=  -0.0459154163465
n= 65 D(0,1,n)=  -0.172793243242
n= 66 D(0,1,n)=  3.19566130508
n= 67 D(0,1,n)=  1.15646922831
n= 68 D(0,1,n)=  -0.422350981461
n= 69 D(0,1,n)=  -0.661124399194
n= 70 D(0,1,n)=  -0.339122270709
n= 71 D(0,1,n)=  -0.201754545803
n= 72 D(0,1,n)=  0.158762930836
n= 73 D(0,1,n)=  0.114028927808
n= 74 D(0,1,n)=  -0.222924464612
n= 75 D(0,1,n)=  -0.0573902084101
n= 76 D(0,1,n)=  -0.0297876934743
n= 77 D(0,1,n)=  -0.041220928504
v=  [-4.1441198120694585e-05, 0.00065829094396382883, -0.00019394318486963991, -0.00025206840033027998, -0.00031627875480890307, 0.0002230963677661153, -5.5816433445134591e-05, -0.000530391646456332, 0.00035894471924374392, -4.8587451068862004e-05, -0.00035396464442790526, 0.0006741885287925842, 0.00032801883673147042, 8.4807814733792302e-05, -0.00068663573275924478, -0.0002940254859121483, -0.0007799921800473366, -0.00029064649712789157, 0.004065997906348184, 0.0037202617698172068, -0.00047397138911624894, 0.0016129244850283848, 0.002663127525941758, 0.0017142861061257497, -0.0045993368871856217, -0.00029087607303969606, -0.00050194586422394941, -0.00032602954536114446, 0.00058942154907376152, 0.0011560673312538865, -0.00068503114250722673, -0.00021461349366002814, 0.00060024542579473401, 1.0626066559071591e-05, -0.00011129448791285126, 9.7481161053941868e-05, -0.0016488239221915503, 0.0036793199661174845, -0.0017426720454245105, 0.00047212341721910493, 0.00029908544153051727, 0.00010964041624010147, -0.0011369841235601039, 0.00049039056800804441, 0.0012208223520545694, -0.00087160076519999532, 0.00020212989066132912, 2.5119768977530155e-05, 0.00085085042803288138, -1.7870615439951243e-05, -0.00048741524632029277, 0.00067796550779964759, -9.9623420620227333e-05, -0.0012466957327322929, -0.00031188730796854428, 0.00018277953072574977, -0.00024199080912715442, -0.00049608961738134485, 0.00057238932148859461, -0.00011230196685469516, 7.7335655603352643e-05, -0.00026271560345449043, 0.0010785385258004268, 0.0015426243478045263, -0.00093746355618061418, 0.00058801482553306464, -0.00038857161659791855, 0.00035101382159505805, 0.0002538848744512181, -0.0020450827066138206, -0.00037753815090049383, -0.0013496998752138218, 0.0010738461934567671, -0.0024499296697257957, 0.0011885566392666196, -0.00013615505811056123, 0.00045369012638225566, 0.001192260751481408]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999744
Pold_max = 1.9998816
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9998816
den_err = 1.9992265
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999884
Pold_max = 1.9999744
den_err = 1.9999175
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999919
Pold_max = 1.9999884
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999964
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999920
Pold_max = 1.9999919
den_err = 1.9999964
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999766
Pold_max = 1.9999998
den_err = 0.39999928
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999040
Pold_max = 1.6004594
den_err = 0.31999352
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9273302
Pold_max = 1.5137504
den_err = 0.25597940
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5400228
Pold_max = 1.4428233
den_err = 0.18956114
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5300215
Pold_max = 1.3894519
den_err = 0.13568198
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5240564
Pold_max = 1.3368520
den_err = 0.11052611
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5203604
Pold_max = 1.3588595
den_err = 0.089466490
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5180556
Pold_max = 1.3918988
den_err = 0.072201924
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5166376
Pold_max = 1.4175912
den_err = 0.058178848
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5157953
Pold_max = 1.4376841
den_err = 0.046841895
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5153290
Pold_max = 1.4534748
den_err = 0.037699792
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5151078
Pold_max = 1.4659389
den_err = 0.030338125
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5150443
Pold_max = 1.4758169
den_err = 0.024414916
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5150799
Pold_max = 1.4836751
den_err = 0.019651163
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5151753
Pold_max = 1.4899489
den_err = 0.015820680
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5153040
Pold_max = 1.4949751
den_err = 0.012740775
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5154486
Pold_max = 1.4990152
den_err = 0.010264222
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5155976
Pold_max = 1.5022729
den_err = 0.0082725401
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5157437
Pold_max = 1.5049081
den_err = 0.0066704691
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5158825
Pold_max = 1.5070460
den_err = 0.0053814581
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5160116
Pold_max = 1.5087855
den_err = 0.0043440130
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5161297
Pold_max = 1.5102049
den_err = 0.0035087442
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5162365
Pold_max = 1.5113662
den_err = 0.0028359875
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5163323
Pold_max = 1.5123189
den_err = 0.0022938886
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5164177
Pold_max = 1.5131024
den_err = 0.0018568643
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5164933
Pold_max = 1.5137484
den_err = 0.0015043658
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5165601
Pold_max = 1.5142823
den_err = 0.0012198852
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5166189
Pold_max = 1.5147245
den_err = 0.00099015873
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5166705
Pold_max = 1.5150916
den_err = 0.00082531704
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5167158
Pold_max = 1.5153971
den_err = 0.00071645578
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5167555
Pold_max = 1.5156518
den_err = 0.00062414848
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5167903
Pold_max = 1.5158646
den_err = 0.00054458795
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5168208
Pold_max = 1.5160427
den_err = 0.00047593352
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5168475
Pold_max = 1.5161923
den_err = 0.00041661255
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5168710
Pold_max = 1.5163180
den_err = 0.00036528335
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5168916
Pold_max = 1.5164239
den_err = 0.00032080235
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5169098
Pold_max = 1.5165133
den_err = 0.00028219529
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5169259
Pold_max = 1.5165890
den_err = 0.00024863226
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5169401
Pold_max = 1.5166531
den_err = 0.00021940617
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5169527
Pold_max = 1.5167077
den_err = 0.00019391421
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5169639
Pold_max = 1.5167542
den_err = 0.00017164218
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5169739
Pold_max = 1.5167939
den_err = 0.00015215101
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5169829
Pold_max = 1.5168279
den_err = 0.00013506537
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5169909
Pold_max = 1.5168571
den_err = 0.00012006404
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5169981
Pold_max = 1.5168822
den_err = 0.00010687172
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5170047
Pold_max = 1.5169040
den_err = 9.5252109e-05
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5170106
Pold_max = 1.5169228
den_err = 8.5002101e-05
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5170161
Pold_max = 1.5169392
den_err = 7.6188110e-05
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5170210
Pold_max = 1.5169535
den_err = 6.9762081e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5170255
Pold_max = 1.5169660
den_err = 6.3968843e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5170297
Pold_max = 1.5169770
den_err = 5.8733471e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5170335
Pold_max = 1.5169867
den_err = 5.3991504e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5170370
Pold_max = 1.5169953
den_err = 4.9687298e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5170403
Pold_max = 1.5170029
den_err = 4.5772669e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5170433
Pold_max = 1.5170098
den_err = 4.2205752e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5170462
Pold_max = 1.5170159
den_err = 3.8950053e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5170488
Pold_max = 1.5170214
den_err = 3.5973660e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5170513
Pold_max = 1.5170263
den_err = 3.3248571e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5170535
Pold_max = 1.5170308
den_err = 3.0750141e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5170557
Pold_max = 1.5170349
den_err = 2.8456611e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5170577
Pold_max = 1.5170386
den_err = 2.6348711e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5170596
Pold_max = 1.5170420
den_err = 2.4409324e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5170614
Pold_max = 1.5170452
den_err = 2.2623202e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5170630
Pold_max = 1.5170481
den_err = 2.0976725e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5170646
Pold_max = 1.5170507
den_err = 1.9457695e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5170661
Pold_max = 1.5170532
den_err = 1.8055158e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5170675
Pold_max = 1.5170555
den_err = 1.6759256e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5170688
Pold_max = 1.5170576
den_err = 1.5561093e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5170700
Pold_max = 1.5170596
den_err = 1.4452630e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5170712
Pold_max = 1.5170614
den_err = 1.3426580e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5170723
Pold_max = 1.5170631
den_err = 1.2476329e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5170733
Pold_max = 1.5170648
den_err = 1.1595864e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5170743
Pold_max = 1.5170663
den_err = 1.0779705e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5170752
Pold_max = 1.5170677
den_err = 1.0022854e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5170761
Pold_max = 1.5170690
den_err = 9.3207426e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7700000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7120000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.57971
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Excited states energies and forces, time = 3.3540000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -510.87736
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3240000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.16
actual force: n=  0 MOL[i].f[n]=  0.0702705444988
all forces: n= 

s=  0 force(s,n)=  (0.0702705444988-0j)
s=  1 force(s,n)=  (0.0693784950736-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0260674251478
all forces: n= 

s=  0 force(s,n)=  (-0.0260674251478-0j)
s=  1 force(s,n)=  (-0.0213606241279-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0401670209171
all forces: n= 

s=  0 force(s,n)=  (-0.0401670209171-0j)
s=  1 force(s,n)=  (-0.0334867345882-0j)
actual force: n=  3 MOL[i].f[n]=  0.0561654059118
all forces: n= 

s=  0 force(s,n)=  (0.0561654059118-0j)
s=  1 force(s,n)=  (0.0537288111528-0j)
actual force: n=  4 MOL[i].f[n]=  0.053872815152
all forces: n= 

s=  0 force(s,n)=  (0.053872815152-0j)
s=  1 force(s,n)=  (0.0539819722882-0j)
actual force: n=  5 MOL[i].f[n]=  0.118697254107
all forces: n= 

s=  0 force(s,n)=  (0.118697254107-0j)
s=  1 force(s,n)=  (0.108947387491-0j)
actual force: n=  6 MOL[i].f[n]=  0.0131764656109
all forces: n= 

s=  0 force(s,n)=  (0.0131764656109-0j)
s=  1 force(s,n)=  (0.000480538253619-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0106545493041
all forces: n= 

s=  0 force(s,n)=  (-0.0106545493041-0j)
s=  1 force(s,n)=  (-0.0129269422651-0j)
actual force: n=  8 MOL[i].f[n]=  -0.127965131679
all forces: n= 

s=  0 force(s,n)=  (-0.127965131679-0j)
s=  1 force(s,n)=  (-0.103961871332-0j)
actual force: n=  9 MOL[i].f[n]=  -0.00644201302732
all forces: n= 

s=  0 force(s,n)=  (-0.00644201302732-0j)
s=  1 force(s,n)=  (-0.0100609297208-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0235384431778
all forces: n= 

s=  0 force(s,n)=  (-0.0235384431778-0j)
s=  1 force(s,n)=  (-0.0262065106858-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0305468335874
all forces: n= 

s=  0 force(s,n)=  (-0.0305468335874-0j)
s=  1 force(s,n)=  (-0.0418261812261-0j)
actual force: n=  12 MOL[i].f[n]=  -0.196022357135
all forces: n= 

s=  0 force(s,n)=  (-0.196022357135-0j)
s=  1 force(s,n)=  (-0.194251351178-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0689338261618
all forces: n= 

s=  0 force(s,n)=  (-0.0689338261618-0j)
s=  1 force(s,n)=  (-0.0668608356506-0j)
actual force: n=  14 MOL[i].f[n]=  0.000154456883628
all forces: n= 

s=  0 force(s,n)=  (0.000154456883628-0j)
s=  1 force(s,n)=  (0.00314703142709-0j)
actual force: n=  15 MOL[i].f[n]=  0.158145845498
all forces: n= 

s=  0 force(s,n)=  (0.158145845498-0j)
s=  1 force(s,n)=  (0.156416773179-0j)
actual force: n=  16 MOL[i].f[n]=  0.0801631214133
all forces: n= 

s=  0 force(s,n)=  (0.0801631214133-0j)
s=  1 force(s,n)=  (0.0774388541909-0j)
actual force: n=  17 MOL[i].f[n]=  0.0485828693528
all forces: n= 

s=  0 force(s,n)=  (0.0485828693528-0j)
s=  1 force(s,n)=  (0.0393561005623-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0689062502294
all forces: n= 

s=  0 force(s,n)=  (-0.0689062502294-0j)
s=  1 force(s,n)=  (-0.0680964757492-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0179401810824
all forces: n= 

s=  0 force(s,n)=  (-0.0179401810824-0j)
s=  1 force(s,n)=  (-0.0198294559896-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0331665965156
all forces: n= 

s=  0 force(s,n)=  (-0.0331665965156-0j)
s=  1 force(s,n)=  (-0.0318538802005-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0103628979385
all forces: n= 

s=  0 force(s,n)=  (-0.0103628979385-0j)
s=  1 force(s,n)=  (-0.0139254327173-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0384929890912
all forces: n= 

s=  0 force(s,n)=  (-0.0384929890912-0j)
s=  1 force(s,n)=  (-0.0393102185438-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0705068508304
all forces: n= 

s=  0 force(s,n)=  (-0.0705068508304-0j)
s=  1 force(s,n)=  (-0.0691814987403-0j)
actual force: n=  24 MOL[i].f[n]=  0.0318612535779
all forces: n= 

s=  0 force(s,n)=  (0.0318612535779-0j)
s=  1 force(s,n)=  (0.0322782548695-0j)
actual force: n=  25 MOL[i].f[n]=  -0.00472802481533
all forces: n= 

s=  0 force(s,n)=  (-0.00472802481533-0j)
s=  1 force(s,n)=  (-0.00346841109052-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00598432027788
all forces: n= 

s=  0 force(s,n)=  (-0.00598432027788-0j)
s=  1 force(s,n)=  (-0.00552207667998-0j)
actual force: n=  27 MOL[i].f[n]=  0.0196317696003
all forces: n= 

s=  0 force(s,n)=  (0.0196317696003-0j)
s=  1 force(s,n)=  (0.0194262798249-0j)
actual force: n=  28 MOL[i].f[n]=  0.0129659139769
all forces: n= 

s=  0 force(s,n)=  (0.0129659139769-0j)
s=  1 force(s,n)=  (0.012046490468-0j)
actual force: n=  29 MOL[i].f[n]=  0.0179369015714
all forces: n= 

s=  0 force(s,n)=  (0.0179369015714-0j)
s=  1 force(s,n)=  (0.0187357542996-0j)
actual force: n=  30 MOL[i].f[n]=  4.24415482683e-05
all forces: n= 

s=  0 force(s,n)=  (4.24415482683e-05-0j)
s=  1 force(s,n)=  (0.000270158607547-0j)
actual force: n=  31 MOL[i].f[n]=  0.0169107977146
all forces: n= 

s=  0 force(s,n)=  (0.0169107977146-0j)
s=  1 force(s,n)=  (0.0167668571609-0j)
actual force: n=  32 MOL[i].f[n]=  0.0168163591044
all forces: n= 

s=  0 force(s,n)=  (0.0168163591044-0j)
s=  1 force(s,n)=  (0.0170047751222-0j)
actual force: n=  33 MOL[i].f[n]=  -0.043116692326
all forces: n= 

s=  0 force(s,n)=  (-0.043116692326-0j)
s=  1 force(s,n)=  (0.026542043409-0j)
actual force: n=  34 MOL[i].f[n]=  0.0443927525573
all forces: n= 

s=  0 force(s,n)=  (0.0443927525573-0j)
s=  1 force(s,n)=  (0.0478644723791-0j)
actual force: n=  35 MOL[i].f[n]=  0.0335466061358
all forces: n= 

s=  0 force(s,n)=  (0.0335466061358-0j)
s=  1 force(s,n)=  (0.083934056189-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0263447925202
all forces: n= 

s=  0 force(s,n)=  (-0.0263447925202-0j)
s=  1 force(s,n)=  (-0.0319493329381-0j)
actual force: n=  37 MOL[i].f[n]=  -0.014106401764
all forces: n= 

s=  0 force(s,n)=  (-0.014106401764-0j)
s=  1 force(s,n)=  (-0.0129042439107-0j)
actual force: n=  38 MOL[i].f[n]=  0.0100886869564
all forces: n= 

s=  0 force(s,n)=  (0.0100886869564-0j)
s=  1 force(s,n)=  (0.00533936055532-0j)
actual force: n=  39 MOL[i].f[n]=  0.0130985736836
all forces: n= 

s=  0 force(s,n)=  (0.0130985736836-0j)
s=  1 force(s,n)=  (-0.107772239143-0j)
actual force: n=  40 MOL[i].f[n]=  -0.119601575137
all forces: n= 

s=  0 force(s,n)=  (-0.119601575137-0j)
s=  1 force(s,n)=  (-0.0987515234705-0j)
actual force: n=  41 MOL[i].f[n]=  0.090389545726
all forces: n= 

s=  0 force(s,n)=  (0.090389545726-0j)
s=  1 force(s,n)=  (0.0792840305435-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0305394409665
all forces: n= 

s=  0 force(s,n)=  (-0.0305394409665-0j)
s=  1 force(s,n)=  (0.00155356578462-0j)
actual force: n=  43 MOL[i].f[n]=  0.109926166289
all forces: n= 

s=  0 force(s,n)=  (0.109926166289-0j)
s=  1 force(s,n)=  (0.0796169607086-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0335379799903
all forces: n= 

s=  0 force(s,n)=  (-0.0335379799903-0j)
s=  1 force(s,n)=  (-0.023329743817-0j)
actual force: n=  45 MOL[i].f[n]=  0.00422385429456
all forces: n= 

s=  0 force(s,n)=  (0.00422385429456-0j)
s=  1 force(s,n)=  (0.0268324052068-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0424811441081
all forces: n= 

s=  0 force(s,n)=  (-0.0424811441081-0j)
s=  1 force(s,n)=  (-0.011856992491-0j)
actual force: n=  47 MOL[i].f[n]=  0.111959474615
all forces: n= 

s=  0 force(s,n)=  (0.111959474615-0j)
s=  1 force(s,n)=  (-0.0250339609696-0j)
actual force: n=  48 MOL[i].f[n]=  0.0519422718816
all forces: n= 

s=  0 force(s,n)=  (0.0519422718816-0j)
s=  1 force(s,n)=  (0.03556631869-0j)
actual force: n=  49 MOL[i].f[n]=  -0.013973889085
all forces: n= 

s=  0 force(s,n)=  (-0.013973889085-0j)
s=  1 force(s,n)=  (-0.0186894011091-0j)
actual force: n=  50 MOL[i].f[n]=  -0.102128533764
all forces: n= 

s=  0 force(s,n)=  (-0.102128533764-0j)
s=  1 force(s,n)=  (-0.0805361546274-0j)
actual force: n=  51 MOL[i].f[n]=  -0.00195604521447
all forces: n= 

s=  0 force(s,n)=  (-0.00195604521447-0j)
s=  1 force(s,n)=  (0.023782667633-0j)
actual force: n=  52 MOL[i].f[n]=  0.0629558866881
all forces: n= 

s=  0 force(s,n)=  (0.0629558866881-0j)
s=  1 force(s,n)=  (0.0367649934937-0j)
actual force: n=  53 MOL[i].f[n]=  0.022848705171
all forces: n= 

s=  0 force(s,n)=  (0.022848705171-0j)
s=  1 force(s,n)=  (0.115629207275-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0892480532535
all forces: n= 

s=  0 force(s,n)=  (-0.0892480532535-0j)
s=  1 force(s,n)=  (-0.104608597894-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0638417598445
all forces: n= 

s=  0 force(s,n)=  (-0.0638417598445-0j)
s=  1 force(s,n)=  (-0.0591627174884-0j)
actual force: n=  56 MOL[i].f[n]=  0.00366845784598
all forces: n= 

s=  0 force(s,n)=  (0.00366845784598-0j)
s=  1 force(s,n)=  (-0.0498111589451-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0143554280553
all forces: n= 

s=  0 force(s,n)=  (-0.0143554280553-0j)
s=  1 force(s,n)=  (-0.00852870305505-0j)
actual force: n=  58 MOL[i].f[n]=  0.0489038495952
all forces: n= 

s=  0 force(s,n)=  (0.0489038495952-0j)
s=  1 force(s,n)=  (0.0442520839254-0j)
actual force: n=  59 MOL[i].f[n]=  0.0670936198152
all forces: n= 

s=  0 force(s,n)=  (0.0670936198152-0j)
s=  1 force(s,n)=  (0.0666083648703-0j)
actual force: n=  60 MOL[i].f[n]=  0.200498958489
all forces: n= 

s=  0 force(s,n)=  (0.200498958489-0j)
s=  1 force(s,n)=  (0.215782880339-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0544905575078
all forces: n= 

s=  0 force(s,n)=  (-0.0544905575078-0j)
s=  1 force(s,n)=  (-0.0464624852626-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0717016266584
all forces: n= 

s=  0 force(s,n)=  (-0.0717016266584-0j)
s=  1 force(s,n)=  (-0.0831361086883-0j)
actual force: n=  63 MOL[i].f[n]=  -0.096362546518
all forces: n= 

s=  0 force(s,n)=  (-0.096362546518-0j)
s=  1 force(s,n)=  (-0.094924776084-0j)
actual force: n=  64 MOL[i].f[n]=  0.0152013360029
all forces: n= 

s=  0 force(s,n)=  (0.0152013360029-0j)
s=  1 force(s,n)=  (0.0175880681636-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0220405350702
all forces: n= 

s=  0 force(s,n)=  (-0.0220405350702-0j)
s=  1 force(s,n)=  (-0.0235254184238-0j)
actual force: n=  66 MOL[i].f[n]=  -0.109273406545
all forces: n= 

s=  0 force(s,n)=  (-0.109273406545-0j)
s=  1 force(s,n)=  (-0.102925050597-0j)
actual force: n=  67 MOL[i].f[n]=  -0.000889731281921
all forces: n= 

s=  0 force(s,n)=  (-0.000889731281921-0j)
s=  1 force(s,n)=  (0.000741579770799-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0725844371659
all forces: n= 

s=  0 force(s,n)=  (-0.0725844371659-0j)
s=  1 force(s,n)=  (-0.0353518273457-0j)
actual force: n=  69 MOL[i].f[n]=  0.119871783974
all forces: n= 

s=  0 force(s,n)=  (0.119871783974-0j)
s=  1 force(s,n)=  (0.119653613796-0j)
actual force: n=  70 MOL[i].f[n]=  0.0450335717919
all forces: n= 

s=  0 force(s,n)=  (0.0450335717919-0j)
s=  1 force(s,n)=  (0.0431754861723-0j)
actual force: n=  71 MOL[i].f[n]=  0.0418581841146
all forces: n= 

s=  0 force(s,n)=  (0.0418581841146-0j)
s=  1 force(s,n)=  (0.0421278663396-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0128957473138
all forces: n= 

s=  0 force(s,n)=  (-0.0128957473138-0j)
s=  1 force(s,n)=  (-0.0117155544523-0j)
actual force: n=  73 MOL[i].f[n]=  0.00325720918314
all forces: n= 

s=  0 force(s,n)=  (0.00325720918314-0j)
s=  1 force(s,n)=  (0.00538167129479-0j)
actual force: n=  74 MOL[i].f[n]=  -0.000719959694827
all forces: n= 

s=  0 force(s,n)=  (-0.000719959694827-0j)
s=  1 force(s,n)=  (-0.00117654369571-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0331034975262
all forces: n= 

s=  0 force(s,n)=  (-0.0331034975262-0j)
s=  1 force(s,n)=  (-0.0329343622917-0j)
actual force: n=  76 MOL[i].f[n]=  0.00615707714394
all forces: n= 

s=  0 force(s,n)=  (0.00615707714394-0j)
s=  1 force(s,n)=  (0.00217087206932-0j)
actual force: n=  77 MOL[i].f[n]=  0.0274087047509
all forces: n= 

s=  0 force(s,n)=  (0.0274087047509-0j)
s=  1 force(s,n)=  (0.0276192246041-0j)
half  4.94532273507 -5.51887262147 0.0561654059118 -113.537337449
end  4.94532273507 -4.95721856235 0.0561654059118 0.188703341312
Hopping probability matrix = 

     -2.9385617      3.9385617
     0.11488885     0.88511115
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.94532273507 -4.68603260627 0.0561654059118
n= 0 D(0,1,n)=  -3.76647083193
n= 1 D(0,1,n)=  -1.61103237598
n= 2 D(0,1,n)=  -0.503753697059
n= 3 D(0,1,n)=  -0.441024006169
n= 4 D(0,1,n)=  -1.95485664141
n= 5 D(0,1,n)=  -3.72380293751
n= 6 D(0,1,n)=  3.20320511473
n= 7 D(0,1,n)=  7.50918769423
n= 8 D(0,1,n)=  -3.30081643205
n= 9 D(0,1,n)=  3.99591306042
n= 10 D(0,1,n)=  -9.28592519862
n= 11 D(0,1,n)=  -2.39637774862
n= 12 D(0,1,n)=  3.15958715744
n= 13 D(0,1,n)=  5.97083121054
n= 14 D(0,1,n)=  3.01149607116
n= 15 D(0,1,n)=  -3.76040067068
n= 16 D(0,1,n)=  -1.4584244291
n= 17 D(0,1,n)=  5.12994784019
n= 18 D(0,1,n)=  1.18940467361
n= 19 D(0,1,n)=  0.495204216115
n= 20 D(0,1,n)=  -0.254840776117
n= 21 D(0,1,n)=  -0.504816286595
n= 22 D(0,1,n)=  1.31717973611
n= 23 D(0,1,n)=  0.343373217642
n= 24 D(0,1,n)=  -1.74135236042
n= 25 D(0,1,n)=  -1.7056097058
n= 26 D(0,1,n)=  -0.292667285136
n= 27 D(0,1,n)=  2.67648922556
n= 28 D(0,1,n)=  3.04532073233
n= 29 D(0,1,n)=  2.97047476985
n= 30 D(0,1,n)=  -0.746194166669
n= 31 D(0,1,n)=  0.352611759369
n= 32 D(0,1,n)=  0.580001777415
n= 33 D(0,1,n)=  -7.7232857428
n= 34 D(0,1,n)=  0.040276558788
n= 35 D(0,1,n)=  -5.5998540903
n= 36 D(0,1,n)=  0.943863552702
n= 37 D(0,1,n)=  -1.7419015711
n= 38 D(0,1,n)=  -0.634356033567
n= 39 D(0,1,n)=  9.83510151865
n= 40 D(0,1,n)=  4.22513263968
n= 41 D(0,1,n)=  4.77551774126
n= 42 D(0,1,n)=  0.764540540382
n= 43 D(0,1,n)=  -0.5058368359
n= 44 D(0,1,n)=  0.379164440041
n= 45 D(0,1,n)=  -12.7867819596
n= 46 D(0,1,n)=  -7.48274058531
n= 47 D(0,1,n)=  -1.61285411452
n= 48 D(0,1,n)=  -1.21536311317
n= 49 D(0,1,n)=  4.05002097681
n= 50 D(0,1,n)=  -6.08632804191
n= 51 D(0,1,n)=  6.23288893921
n= 52 D(0,1,n)=  -0.0727507421248
n= 53 D(0,1,n)=  1.44823321114
n= 54 D(0,1,n)=  0.740548323496
n= 55 D(0,1,n)=  -2.1368552982
n= 56 D(0,1,n)=  9.13446302643
n= 57 D(0,1,n)=  3.34260804205
n= 58 D(0,1,n)=  -0.00111502619899
n= 59 D(0,1,n)=  2.45983848108
n= 60 D(0,1,n)=  -5.36000875801
n= 61 D(0,1,n)=  4.60320237891
n= 62 D(0,1,n)=  0.785322378474
n= 63 D(0,1,n)=  0.0356407763872
n= 64 D(0,1,n)=  -0.389057479098
n= 65 D(0,1,n)=  -0.929804808224
n= 66 D(0,1,n)=  4.05770305486
n= 67 D(0,1,n)=  -1.60835900814
n= 68 D(0,1,n)=  -3.87553729991
n= 69 D(0,1,n)=  -1.83915454852
n= 70 D(0,1,n)=  -1.33298812636
n= 71 D(0,1,n)=  -1.01370808703
n= 72 D(0,1,n)=  -0.0310914167041
n= 73 D(0,1,n)=  -0.278768260475
n= 74 D(0,1,n)=  -0.720196128743
n= 75 D(0,1,n)=  -0.261550118233
n= 76 D(0,1,n)=  -0.042746619075
n= 77 D(0,1,n)=  -0.0729354739808
v=  [0.00012853037458950524, 0.0006797246234328631, -0.00021648699352802835, -0.00018837642649932137, -0.00021216516217480763, 0.0004361063441427576, -0.00013374174347102676, -0.00075101918422361782, 0.0003347545279298848, -0.00016669693660394645, -0.00011467213990663038, 0.00071358672002948742, 6.0220038015589743e-05, -0.00014585195297232628, -0.00077107222879898283, -4.395225034460338e-05, -0.00066580522727731296, -0.00039034123235220507, 0.0029179008515509593, 0.0033592558958860392, -0.00074970647210767993, 0.0016690663310394065, 0.0018033193442254297, 0.00083190069345173072, -0.0036697612595825704, 0.00022846123122194066, -0.00046914105581768621, -0.0010080547781514907, -0.00028859570713580309, 0.00035720766505958689, -0.00043484659366803733, -0.00014854401524114821, 0.00058918821564187831, 0.00016285155168654171, -7.7491140500972545e-05, 0.00025861940869275355, -0.0022514636005347907, 0.0041087185349483737, -0.0014205614089208712, 0.00024552572792731919, 0.00010364670755141861, 6.5435125087641091e-05, -0.0017252702827139849, 0.0018562280844647196, 0.00072886750550343448, -0.00050862677756366372, 0.0003734763837828515, 0.00017268913019212784, 0.00093243190467948872, -0.00014437991890639299, -0.00040977344094157117, 0.0005011285936617505, -4.007141347711419e-05, -0.0012664974421629012, -0.00041421166080924028, 0.00018447487959842544, -0.00049518030440916683, -0.0017709920842992825, 0.0011050839981285223, -0.00020519723940051846, 0.00041102236798579937, -0.0004417720354682999, 0.00099098497015220107, 0.00048178428551745649, -0.00064179342750982614, 0.00065927220621497871, -0.00060235067073019565, 0.00039537168593718975, 0.00029642470448197362, -0.00012477620407844785, 0.0005587551523719179, -0.00055482165349788031, 0.00094388026669569626, -0.0023211816945562457, 0.0014217418557480933, -0.00040895794508783942, 0.00053501595757141627, 0.0015150149557672274]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999747
Pold_max = 1.9998674
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9998674
den_err = 1.9991814
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999894
Pold_max = 1.9999747
den_err = 1.9999192
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999953
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999923
Pold_max = 1.9999894
den_err = 1.9999955
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999965
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999923
Pold_max = 1.9999923
den_err = 1.9999965
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999776
Pold_max = 1.9999998
den_err = 0.39999929
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999111
Pold_max = 1.6004386
den_err = 0.31999381
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9241969
Pold_max = 1.5214334
den_err = 0.25598012
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5439925
Pold_max = 1.4509888
den_err = 0.18887726
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5337529
Pold_max = 1.3983589
den_err = 0.13621172
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5276786
Pold_max = 1.3460859
den_err = 0.11111372
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5239329
Pold_max = 1.3610510
den_err = 0.089989157
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5216082
Pold_max = 1.3943765
den_err = 0.072634239
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5201854
Pold_max = 1.4202878
den_err = 0.058525263
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5193458
Pold_max = 1.4405519
den_err = 0.047115112
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5188856
Pold_max = 1.4564786
den_err = 0.037913420
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5186713
Pold_max = 1.4690520
den_err = 0.030504309
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5186145
Pold_max = 1.4790187
den_err = 0.024543770
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5186559
Pold_max = 1.4869492
den_err = 0.019750839
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5187560
Pold_max = 1.4932823
den_err = 0.015897637
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5188884
Pold_max = 1.4983570
den_err = 0.012800086
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5190355
Pold_max = 1.5024368
den_err = 0.010309847
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5191862
Pold_max = 1.5057271
den_err = 0.0083075642
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5193331
Pold_max = 1.5083888
den_err = 0.0066972885
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5194721
Pold_max = 1.5105483
den_err = 0.0054019332
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5196008
Pold_max = 1.5123052
den_err = 0.0043595871
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5197181
Pold_max = 1.5137386
den_err = 0.0035205362
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5198239
Pold_max = 1.5149111
den_err = 0.0028448642
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5199183
Pold_max = 1.5158725
den_err = 0.0023005215
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5200022
Pold_max = 1.5166627
den_err = 0.0018617733
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5200761
Pold_max = 1.5173139
den_err = 0.0015079528
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5201412
Pold_max = 1.5178515
den_err = 0.0012224611
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5201982
Pold_max = 1.5182964
den_err = 0.0010042260
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5202481
Pold_max = 1.5186654
den_err = 0.00084227727
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5202916
Pold_max = 1.5189720
den_err = 0.00071732364
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5203295
Pold_max = 1.5192272
den_err = 0.00062489630
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5203626
Pold_max = 1.5194401
den_err = 0.00054523436
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5203915
Pold_max = 1.5196180
den_err = 0.00047649245
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5204166
Pold_max = 1.5197669
den_err = 0.00041709464
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5204386
Pold_max = 1.5198918
den_err = 0.00036569696
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5204577
Pold_max = 1.5199968
den_err = 0.00032115427
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5204745
Pold_max = 1.5200851
den_err = 0.00028249124
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5204892
Pold_max = 1.5201597
den_err = 0.00024887725
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5205022
Pold_max = 1.5202226
den_err = 0.00021960466
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5205136
Pold_max = 1.5202759
den_err = 0.00019407034
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5205236
Pold_max = 1.5203212
den_err = 0.00017175980
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5205325
Pold_max = 1.5203597
den_err = 0.00015223374
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5205405
Pold_max = 1.5203925
den_err = 0.00013511667
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5205475
Pold_max = 1.5204205
den_err = 0.00012008716
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5205538
Pold_max = 1.5204445
den_err = 0.00010693695
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5205595
Pold_max = 1.5204651
den_err = 9.7271407e-05
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5205646
Pold_max = 1.5204828
den_err = 8.8521452e-05
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5205693
Pold_max = 1.5204982
den_err = 8.0593755e-05
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5205735
Pold_max = 1.5205115
den_err = 7.3405547e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5205773
Pold_max = 1.5205230
den_err = 6.6883267e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5205808
Pold_max = 1.5205331
den_err = 6.0961398e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5205840
Pold_max = 1.5205420
den_err = 5.5581481e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5205870
Pold_max = 1.5205497
den_err = 5.0691254e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5205897
Pold_max = 1.5205566
den_err = 4.6243914e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5205923
Pold_max = 1.5205627
den_err = 4.2197486e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5205946
Pold_max = 1.5205681
den_err = 3.8522137e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5205968
Pold_max = 1.5205729
den_err = 3.5519678e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5205988
Pold_max = 1.5205773
den_err = 3.2775175e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5206007
Pold_max = 1.5205812
den_err = 3.0263082e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5206025
Pold_max = 1.5205847
den_err = 2.7960839e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5206042
Pold_max = 1.5205879
den_err = 2.5848468e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5206057
Pold_max = 1.5205908
den_err = 2.3908227e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5206072
Pold_max = 1.5205935
den_err = 2.2124320e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5206086
Pold_max = 1.5205959
den_err = 2.0482642e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5206099
Pold_max = 1.5205982
den_err = 1.8970570e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5206111
Pold_max = 1.5206003
den_err = 1.7576779e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5206123
Pold_max = 1.5206022
den_err = 1.6291082e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5206134
Pold_max = 1.5206040
den_err = 1.5104304e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5206144
Pold_max = 1.5206056
den_err = 1.4008153e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5206154
Pold_max = 1.5206072
den_err = 1.2995131e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5206163
Pold_max = 1.5206086
den_err = 1.2058438e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5206171
Pold_max = 1.5206100
den_err = 1.1191900e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5206180
Pold_max = 1.5206112
den_err = 1.0389899e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5206187
Pold_max = 1.5206124
den_err = 9.6473194e-06
Using constant lamb_min = 0.20000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7700000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Derivative couplings computations for all atoms, time = 3.7600000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -509.80765
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3080000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -510.12682
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3380000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.176
actual force: n=  0 MOL[i].f[n]=  0.0805527155315
all forces: n= 

s=  0 force(s,n)=  (0.0805527155315-0j)
s=  1 force(s,n)=  (0.0836906627877-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0214916762939
all forces: n= 

s=  0 force(s,n)=  (-0.0214916762939-0j)
s=  1 force(s,n)=  (-0.0101781877761-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0297082416062
all forces: n= 

s=  0 force(s,n)=  (-0.0297082416062-0j)
s=  1 force(s,n)=  (-0.0200050315701-0j)
actual force: n=  3 MOL[i].f[n]=  0.0779022208309
all forces: n= 

s=  0 force(s,n)=  (0.0779022208309-0j)
s=  1 force(s,n)=  (0.0691010865949-0j)
actual force: n=  4 MOL[i].f[n]=  0.0624811118894
all forces: n= 

s=  0 force(s,n)=  (0.0624811118894-0j)
s=  1 force(s,n)=  (0.0624138939469-0j)
actual force: n=  5 MOL[i].f[n]=  0.112883174666
all forces: n= 

s=  0 force(s,n)=  (0.112883174666-0j)
s=  1 force(s,n)=  (0.105211219435-0j)
actual force: n=  6 MOL[i].f[n]=  0.0190621725902
all forces: n= 

s=  0 force(s,n)=  (0.0190621725902-0j)
s=  1 force(s,n)=  (0.0113766983257-0j)
actual force: n=  7 MOL[i].f[n]=  -0.00220046456454
all forces: n= 

s=  0 force(s,n)=  (-0.00220046456454-0j)
s=  1 force(s,n)=  (-0.00184632432887-0j)
actual force: n=  8 MOL[i].f[n]=  -0.120703477391
all forces: n= 

s=  0 force(s,n)=  (-0.120703477391-0j)
s=  1 force(s,n)=  (-0.0832277920391-0j)
actual force: n=  9 MOL[i].f[n]=  -0.030943746026
all forces: n= 

s=  0 force(s,n)=  (-0.030943746026-0j)
s=  1 force(s,n)=  (-0.0403928415953-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0369122422555
all forces: n= 

s=  0 force(s,n)=  (-0.0369122422555-0j)
s=  1 force(s,n)=  (-0.045031285248-0j)
actual force: n=  11 MOL[i].f[n]=  -0.059950650776
all forces: n= 

s=  0 force(s,n)=  (-0.059950650776-0j)
s=  1 force(s,n)=  (-0.0796252640182-0j)
actual force: n=  12 MOL[i].f[n]=  -0.21283133895
all forces: n= 

s=  0 force(s,n)=  (-0.21283133895-0j)
s=  1 force(s,n)=  (-0.207657889769-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0672675238261
all forces: n= 

s=  0 force(s,n)=  (-0.0672675238261-0j)
s=  1 force(s,n)=  (-0.064281351065-0j)
actual force: n=  14 MOL[i].f[n]=  0.0238944259902
all forces: n= 

s=  0 force(s,n)=  (0.0238944259902-0j)
s=  1 force(s,n)=  (0.0255041514523-0j)
actual force: n=  15 MOL[i].f[n]=  0.155890669614
all forces: n= 

s=  0 force(s,n)=  (0.155890669614-0j)
s=  1 force(s,n)=  (0.150889243859-0j)
actual force: n=  16 MOL[i].f[n]=  0.0946827076149
all forces: n= 

s=  0 force(s,n)=  (0.0946827076149-0j)
s=  1 force(s,n)=  (0.0867475814512-0j)
actual force: n=  17 MOL[i].f[n]=  0.0704726484536
all forces: n= 

s=  0 force(s,n)=  (0.0704726484536-0j)
s=  1 force(s,n)=  (0.0536373046721-0j)
actual force: n=  18 MOL[i].f[n]=  -0.101439080116
all forces: n= 

s=  0 force(s,n)=  (-0.101439080116-0j)
s=  1 force(s,n)=  (-0.0995962442828-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0328527069887
all forces: n= 

s=  0 force(s,n)=  (-0.0328527069887-0j)
s=  1 force(s,n)=  (-0.0357318722695-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0385737522571
all forces: n= 

s=  0 force(s,n)=  (-0.0385737522571-0j)
s=  1 force(s,n)=  (-0.0364852391784-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0185789149542
all forces: n= 

s=  0 force(s,n)=  (-0.0185789149542-0j)
s=  1 force(s,n)=  (-0.0223696634707-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0501443532126
all forces: n= 

s=  0 force(s,n)=  (-0.0501443532126-0j)
s=  1 force(s,n)=  (-0.0508208583841-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0836577434399
all forces: n= 

s=  0 force(s,n)=  (-0.0836577434399-0j)
s=  1 force(s,n)=  (-0.0820106491348-0j)
actual force: n=  24 MOL[i].f[n]=  0.0715268188385
all forces: n= 

s=  0 force(s,n)=  (0.0715268188385-0j)
s=  1 force(s,n)=  (0.0714958745781-0j)
actual force: n=  25 MOL[i].f[n]=  0.00550011134769
all forces: n= 

s=  0 force(s,n)=  (0.00550011134769-0j)
s=  1 force(s,n)=  (0.00740206312291-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00102079889789
all forces: n= 

s=  0 force(s,n)=  (-0.00102079889789-0j)
s=  1 force(s,n)=  (-0.00076674256055-0j)
actual force: n=  27 MOL[i].f[n]=  0.0192099190384
all forces: n= 

s=  0 force(s,n)=  (0.0192099190384-0j)
s=  1 force(s,n)=  (0.0189609224271-0j)
actual force: n=  28 MOL[i].f[n]=  0.0112146449434
all forces: n= 

s=  0 force(s,n)=  (0.0112146449434-0j)
s=  1 force(s,n)=  (0.010054941757-0j)
actual force: n=  29 MOL[i].f[n]=  0.0138564565361
all forces: n= 

s=  0 force(s,n)=  (0.0138564565361-0j)
s=  1 force(s,n)=  (0.0146715433995-0j)
actual force: n=  30 MOL[i].f[n]=  0.00962022434674
all forces: n= 

s=  0 force(s,n)=  (0.00962022434674-0j)
s=  1 force(s,n)=  (0.0100175453818-0j)
actual force: n=  31 MOL[i].f[n]=  0.0135437398048
all forces: n= 

s=  0 force(s,n)=  (0.0135437398048-0j)
s=  1 force(s,n)=  (0.0131603329116-0j)
actual force: n=  32 MOL[i].f[n]=  0.00468830227107
all forces: n= 

s=  0 force(s,n)=  (0.00468830227107-0j)
s=  1 force(s,n)=  (0.00490522738879-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0492540987288
all forces: n= 

s=  0 force(s,n)=  (-0.0492540987288-0j)
s=  1 force(s,n)=  (0.027055513582-0j)
actual force: n=  34 MOL[i].f[n]=  0.0954164396764
all forces: n= 

s=  0 force(s,n)=  (0.0954164396764-0j)
s=  1 force(s,n)=  (0.100032936627-0j)
actual force: n=  35 MOL[i].f[n]=  0.0322612611532
all forces: n= 

s=  0 force(s,n)=  (0.0322612611532-0j)
s=  1 force(s,n)=  (0.082572599231-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0229980384181
all forces: n= 

s=  0 force(s,n)=  (-0.0229980384181-0j)
s=  1 force(s,n)=  (-0.029956250526-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0707428897862
all forces: n= 

s=  0 force(s,n)=  (-0.0707428897862-0j)
s=  1 force(s,n)=  (-0.0698869323493-0j)
actual force: n=  38 MOL[i].f[n]=  0.0102551531744
all forces: n= 

s=  0 force(s,n)=  (0.0102551531744-0j)
s=  1 force(s,n)=  (0.00610355021104-0j)
actual force: n=  39 MOL[i].f[n]=  -0.00124650172665
all forces: n= 

s=  0 force(s,n)=  (-0.00124650172665-0j)
s=  1 force(s,n)=  (-0.111343549759-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0963106640482
all forces: n= 

s=  0 force(s,n)=  (-0.0963106640482-0j)
s=  1 force(s,n)=  (-0.0877505338571-0j)
actual force: n=  41 MOL[i].f[n]=  0.0972588970819
all forces: n= 

s=  0 force(s,n)=  (0.0972588970819-0j)
s=  1 force(s,n)=  (0.0751980745959-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0214086729074
all forces: n= 

s=  0 force(s,n)=  (-0.0214086729074-0j)
s=  1 force(s,n)=  (0.00348506299173-0j)
actual force: n=  43 MOL[i].f[n]=  0.0882560741716
all forces: n= 

s=  0 force(s,n)=  (0.0882560741716-0j)
s=  1 force(s,n)=  (0.0735320170817-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0337331339474
all forces: n= 

s=  0 force(s,n)=  (-0.0337331339474-0j)
s=  1 force(s,n)=  (-0.0232473681487-0j)
actual force: n=  45 MOL[i].f[n]=  0.0316852347947
all forces: n= 

s=  0 force(s,n)=  (0.0316852347947-0j)
s=  1 force(s,n)=  (0.0341616287805-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0387655197859
all forces: n= 

s=  0 force(s,n)=  (-0.0387655197859-0j)
s=  1 force(s,n)=  (-0.0197570528159-0j)
actual force: n=  47 MOL[i].f[n]=  0.0859161272796
all forces: n= 

s=  0 force(s,n)=  (0.0859161272796-0j)
s=  1 force(s,n)=  (-0.0300076755086-0j)
actual force: n=  48 MOL[i].f[n]=  0.00716555882938
all forces: n= 

s=  0 force(s,n)=  (0.00716555882938-0j)
s=  1 force(s,n)=  (0.0167581816639-0j)
actual force: n=  49 MOL[i].f[n]=  -0.012411012084
all forces: n= 

s=  0 force(s,n)=  (-0.012411012084-0j)
s=  1 force(s,n)=  (-0.0150093351805-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0847844716827
all forces: n= 

s=  0 force(s,n)=  (-0.0847844716827-0j)
s=  1 force(s,n)=  (-0.0768366884279-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0116112474581
all forces: n= 

s=  0 force(s,n)=  (-0.0116112474581-0j)
s=  1 force(s,n)=  (0.0232916100161-0j)
actual force: n=  52 MOL[i].f[n]=  0.0665101824182
all forces: n= 

s=  0 force(s,n)=  (0.0665101824182-0j)
s=  1 force(s,n)=  (0.042264661928-0j)
actual force: n=  53 MOL[i].f[n]=  0.0726761028045
all forces: n= 

s=  0 force(s,n)=  (0.0726761028045-0j)
s=  1 force(s,n)=  (0.143374619563-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0667012048392
all forces: n= 

s=  0 force(s,n)=  (-0.0667012048392-0j)
s=  1 force(s,n)=  (-0.0933692926511-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0606424496829
all forces: n= 

s=  0 force(s,n)=  (-0.0606424496829-0j)
s=  1 force(s,n)=  (-0.0527199724517-0j)
actual force: n=  56 MOL[i].f[n]=  0.00718177895582
all forces: n= 

s=  0 force(s,n)=  (0.00718177895582-0j)
s=  1 force(s,n)=  (-0.0311321314434-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00978302306965
all forces: n= 

s=  0 force(s,n)=  (-0.00978302306965-0j)
s=  1 force(s,n)=  (-0.00435315025912-0j)
actual force: n=  58 MOL[i].f[n]=  0.0459671973459
all forces: n= 

s=  0 force(s,n)=  (0.0459671973459-0j)
s=  1 force(s,n)=  (0.0425368130745-0j)
actual force: n=  59 MOL[i].f[n]=  0.0642293727585
all forces: n= 

s=  0 force(s,n)=  (0.0642293727585-0j)
s=  1 force(s,n)=  (0.0632710561968-0j)
actual force: n=  60 MOL[i].f[n]=  0.188927535039
all forces: n= 

s=  0 force(s,n)=  (0.188927535039-0j)
s=  1 force(s,n)=  (0.183268056889-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0646444077626
all forces: n= 

s=  0 force(s,n)=  (-0.0646444077626-0j)
s=  1 force(s,n)=  (-0.0570843550184-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0942694112982
all forces: n= 

s=  0 force(s,n)=  (-0.0942694112982-0j)
s=  1 force(s,n)=  (-0.09585521725-0j)
actual force: n=  63 MOL[i].f[n]=  -0.100194048034
all forces: n= 

s=  0 force(s,n)=  (-0.100194048034-0j)
s=  1 force(s,n)=  (-0.0987615262281-0j)
actual force: n=  64 MOL[i].f[n]=  0.0161669691859
all forces: n= 

s=  0 force(s,n)=  (0.0161669691859-0j)
s=  1 force(s,n)=  (0.0184897515614-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0273680789027
all forces: n= 

s=  0 force(s,n)=  (-0.0273680789027-0j)
s=  1 force(s,n)=  (-0.028731337786-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0918860917989
all forces: n= 

s=  0 force(s,n)=  (-0.0918860917989-0j)
s=  1 force(s,n)=  (-0.074156092637-0j)
actual force: n=  67 MOL[i].f[n]=  0.000562439394853
all forces: n= 

s=  0 force(s,n)=  (0.000562439394853-0j)
s=  1 force(s,n)=  (0.00260194985958-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0707552432816
all forces: n= 

s=  0 force(s,n)=  (-0.0707552432816-0j)
s=  1 force(s,n)=  (-0.0354793078124-0j)
actual force: n=  69 MOL[i].f[n]=  0.118294743411
all forces: n= 

s=  0 force(s,n)=  (0.118294743411-0j)
s=  1 force(s,n)=  (0.118076914258-0j)
actual force: n=  70 MOL[i].f[n]=  0.0441818853789
all forces: n= 

s=  0 force(s,n)=  (0.0441818853789-0j)
s=  1 force(s,n)=  (0.0421948635396-0j)
actual force: n=  71 MOL[i].f[n]=  0.0410353427872
all forces: n= 

s=  0 force(s,n)=  (0.0410353427872-0j)
s=  1 force(s,n)=  (0.0413298856426-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0158277100209
all forces: n= 

s=  0 force(s,n)=  (-0.0158277100209-0j)
s=  1 force(s,n)=  (-0.0147909111842-0j)
actual force: n=  73 MOL[i].f[n]=  0.00340557046078
all forces: n= 

s=  0 force(s,n)=  (0.00340557046078-0j)
s=  1 force(s,n)=  (0.00579746506704-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00776184292282
all forces: n= 

s=  0 force(s,n)=  (-0.00776184292282-0j)
s=  1 force(s,n)=  (-0.00826190537278-0j)
actual force: n=  75 MOL[i].f[n]=  -0.025134095816
all forces: n= 

s=  0 force(s,n)=  (-0.025134095816-0j)
s=  1 force(s,n)=  (-0.0248815897738-0j)
actual force: n=  76 MOL[i].f[n]=  0.00649683665844
all forces: n= 

s=  0 force(s,n)=  (0.00649683665844-0j)
s=  1 force(s,n)=  (0.00286878881625-0j)
actual force: n=  77 MOL[i].f[n]=  0.0156778024918
all forces: n= 

s=  0 force(s,n)=  (0.0156778024918-0j)
s=  1 force(s,n)=  (0.0158931184631-0j)
half  4.94155520654 -4.12437854715 0.0779022208309 -113.523539153
end  4.94155520654 -3.34535633885 0.0779022208309 0.175386837025
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.94155520654 -3.34535633885 0.0779022208309
n= 0 D(0,1,n)=  -6.81807221218
n= 1 D(0,1,n)=  -1.52822940015
n= 2 D(0,1,n)=  -0.634955002728
n= 3 D(0,1,n)=  8.33340868415
n= 4 D(0,1,n)=  0.667661166769
n= 5 D(0,1,n)=  -5.46865966481
n= 6 D(0,1,n)=  7.36698055332
n= 7 D(0,1,n)=  -8.33974838601
n= 8 D(0,1,n)=  -0.279332998314
n= 9 D(0,1,n)=  -5.49993074974
n= 10 D(0,1,n)=  1.04500919833
n= 11 D(0,1,n)=  -1.73133427664
n= 12 D(0,1,n)=  -1.98486524449
n= 13 D(0,1,n)=  4.14318087095
n= 14 D(0,1,n)=  12.0590129935
n= 15 D(0,1,n)=  11.618447259
n= 16 D(0,1,n)=  7.17426408106
n= 17 D(0,1,n)=  -2.05699058103
n= 18 D(0,1,n)=  -1.16846014923
n= 19 D(0,1,n)=  -0.437539425343
n= 20 D(0,1,n)=  -0.680622410308
n= 21 D(0,1,n)=  1.36406170472
n= 22 D(0,1,n)=  0.547321351158
n= 23 D(0,1,n)=  2.13496118464
n= 24 D(0,1,n)=  -5.62618828508
n= 25 D(0,1,n)=  0.649154312421
n= 26 D(0,1,n)=  -1.23705355806
n= 27 D(0,1,n)=  -1.63714981684
n= 28 D(0,1,n)=  -3.33150067134
n= 29 D(0,1,n)=  -3.34692242397
n= 30 D(0,1,n)=  -1.11841754773
n= 31 D(0,1,n)=  0.371672640154
n= 32 D(0,1,n)=  1.85745925185
n= 33 D(0,1,n)=  -11.6737368745
n= 34 D(0,1,n)=  2.82451726607
n= 35 D(0,1,n)=  -2.71609330285
n= 36 D(0,1,n)=  0.222333203567
n= 37 D(0,1,n)=  -4.69620006212
n= 38 D(0,1,n)=  0.847103440271
n= 39 D(0,1,n)=  -2.88491496205
n= 40 D(0,1,n)=  2.66941902823
n= 41 D(0,1,n)=  1.09521666953
n= 42 D(0,1,n)=  0.314084361073
n= 43 D(0,1,n)=  -0.672719943495
n= 44 D(0,1,n)=  -0.346699919476
n= 45 D(0,1,n)=  -2.88508378878
n= 46 D(0,1,n)=  2.08947169814
n= 47 D(0,1,n)=  1.8839687933
n= 48 D(0,1,n)=  3.72296549885
n= 49 D(0,1,n)=  18.8449539055
n= 50 D(0,1,n)=  1.29311220436
n= 51 D(0,1,n)=  -3.76976828015
n= 52 D(0,1,n)=  -10.5106662082
n= 53 D(0,1,n)=  -1.81182725384
n= 54 D(0,1,n)=  6.42207616772
n= 55 D(0,1,n)=  -9.52953187206
n= 56 D(0,1,n)=  8.10316149271
n= 57 D(0,1,n)=  -3.59374251637
n= 58 D(0,1,n)=  -7.59353966547
n= 59 D(0,1,n)=  -0.356981562914
n= 60 D(0,1,n)=  3.32137423762
n= 61 D(0,1,n)=  8.10850571378
n= 62 D(0,1,n)=  -0.240456500954
n= 63 D(0,1,n)=  -0.680018731706
n= 64 D(0,1,n)=  0.535295854839
n= 65 D(0,1,n)=  0.277183242923
n= 66 D(0,1,n)=  -0.480206230219
n= 67 D(0,1,n)=  -4.56321827813
n= 68 D(0,1,n)=  -10.3835109797
n= 69 D(0,1,n)=  6.68211167245
n= 70 D(0,1,n)=  1.93921933241
n= 71 D(0,1,n)=  1.88375048805
n= 72 D(0,1,n)=  0.719338539723
n= 73 D(0,1,n)=  -0.398650707409
n= 74 D(0,1,n)=  -0.402694559548
n= 75 D(0,1,n)=  -0.266626493109
n= 76 D(0,1,n)=  -0.00810180005476
n= 77 D(0,1,n)=  0.259205234026
v=  [0.0002021134975892411, 0.00066009245275099808, -0.00024362481478944827, -0.00011721447175291533, -0.00015509004917606628, 0.00053922262608599209, -0.00011632887065737354, -0.000753029259906866, 0.00022449457251094549, -0.00019496336381101789, -0.00014839065633600489, 0.00065882312725848869, -0.00013419668014033798, -0.00020729934735156752, -0.00074924519944253958, 9.8450426474659943e-05, -0.00057931466920726853, -0.00032596602755539554, 0.0018137299984314996, 0.0030016520861764671, -0.0011695842242424748, 0.0014668336574829674, 0.0012574948631423174, -7.8719176507725648e-05, -0.0028911872771738567, 0.00028833029383642503, -0.00048025251689025984, -0.00079895358491553238, -0.00016652358206918405, 0.00050803607771022249, -0.00033012983842951014, -1.1195441442120808e-06, 0.00064022068471003112, 0.00012427028203607576, -2.7504085974441884e-06, 0.00028389000439827018, -0.0025017987146856383, 0.0033386776702440729, -0.0013089334129211681, 0.00024454932960764938, 2.8205520000355755e-05, 0.00014161907385672756, -0.001958305051968947, 0.0028169010775512086, 0.00036168019222670322, -0.00047968301677561883, 0.00033806493934260002, 0.00025117161113100633, 0.00093897748409571471, -0.00015571710378840806, -0.00048722217953630075, 0.00049052197606663805, 2.0684166286024088e-05, -0.0012001094305791736, -0.00047514173532667948, 0.00012907934383555127, -0.00048861990826638965, -0.0018774809140139771, 0.0016054398713367744, 0.00049394357726403697, 0.00058360349026215642, -0.00050082327137334877, 0.00090487194912120298, -0.00060883431402778407, -0.00046581493738600968, 0.0003613689228295691, -0.0006862865821416857, 0.00039588546187755769, 0.00023179135556367268, 0.0011628696184369815, 0.0010396777910181177, -0.00010814933153335693, 0.00077159463420859765, -0.0022841118430085888, 0.0013372537007682115, -0.00068254418017418914, 0.00060573443872796869, 0.001685668835244062]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999762
Pold_max = 1.9999105
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999999
Pold_max = 1.9999105
den_err = 1.9989808
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999833
Pold_max = 1.9999762
den_err = 1.9999198
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999291
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999832
Pold_max = 1.9999833
den_err = 1.9999291
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999999
den_err = 1.9999314
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999820
Pold_max = 1.9999832
den_err = 1.9999313
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999457
Pold_max = 1.9999997
den_err = 0.39998722
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9994003
Pold_max = 1.7787177
den_err = 0.31998063
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6366029
Pold_max = 1.6383792
den_err = 0.25587414
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5681673
Pold_max = 1.4970004
den_err = 0.16371460
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5457083
Pold_max = 1.4105105
den_err = 0.13986714
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5361975
Pold_max = 1.3456611
den_err = 0.11479030
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5306171
Pold_max = 1.3658849
den_err = 0.093195100
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5272252
Pold_max = 1.3999474
den_err = 0.075295958
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5251434
Pold_max = 1.4260813
den_err = 0.060690846
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5238745
Pold_max = 1.4463101
den_err = 0.048861799
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5231192
Pold_max = 1.4620768
den_err = 0.039317346
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5226906
Pold_max = 1.4744363
den_err = 0.031631615
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5224692
Pold_max = 1.4841729
den_err = 0.025449163
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5223778
Pold_max = 1.4918764
den_err = 0.020478599
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5223659
Pold_max = 1.4979950
den_err = 0.016483255
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5224004
Pold_max = 1.5028715
den_err = 0.013271891
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5224600
Pold_max = 1.5067704
den_err = 0.010690425
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5225310
Pold_max = 1.5098964
den_err = 0.0086149241
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5226047
Pold_max = 1.5124091
den_err = 0.0069458023
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5226758
Pold_max = 1.5144335
den_err = 0.0056030857
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5227415
Pold_max = 1.5160677
den_err = 0.0045225689
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5228002
Pold_max = 1.5173894
den_err = 0.0036527132
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5228513
Pold_max = 1.5184598
den_err = 0.0029521484
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5228949
Pold_max = 1.5193279
den_err = 0.0023876652
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5229314
Pold_max = 1.5200325
den_err = 0.0019326019
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5229615
Pold_max = 1.5206050
den_err = 0.0015655501
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5229858
Pold_max = 1.5210703
den_err = 0.0012886602
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5230050
Pold_max = 1.5214485
den_err = 0.0010805158
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5230198
Pold_max = 1.5217560
den_err = 0.00090893038
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5230310
Pold_max = 1.5220058
den_err = 0.00076712870
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5230390
Pold_max = 1.5222086
den_err = 0.00064963175
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5230444
Pold_max = 1.5223731
den_err = 0.00055200420
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5230477
Pold_max = 1.5225062
den_err = 0.00048568224
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5230492
Pold_max = 1.5226139
den_err = 0.00044165392
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5230494
Pold_max = 1.5227006
den_err = 0.00040196640
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5230486
Pold_max = 1.5227703
den_err = 0.00036613836
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5230469
Pold_max = 1.5228262
den_err = 0.00033374925
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5230446
Pold_max = 1.5228706
den_err = 0.00030443084
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5230418
Pold_max = 1.5229059
den_err = 0.00027785998
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5230388
Pold_max = 1.5229336
den_err = 0.00025375234
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5230356
Pold_max = 1.5229553
den_err = 0.00023185712
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5230323
Pold_max = 1.5229720
den_err = 0.00021195254
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5230289
Pold_max = 1.5229847
den_err = 0.00019384196
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5230256
Pold_max = 1.5229942
den_err = 0.00017735062
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5230225
Pold_max = 1.5230011
den_err = 0.00016232281
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5230194
Pold_max = 1.5230060
den_err = 0.00014861953
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5230164
Pold_max = 1.5230093
den_err = 0.00013611637
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5230137
Pold_max = 1.5230113
den_err = 0.00012470182
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5230111
Pold_max = 1.5230124
den_err = 0.00011427570
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5230086
Pold_max = 1.5230126
den_err = 0.00010474788
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5230064
Pold_max = 1.5230123
den_err = 9.6037132e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5230043
Pold_max = 1.5230116
den_err = 8.8070160e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5230024
Pold_max = 1.5230105
den_err = 8.0780715e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5230006
Pold_max = 1.5230093
den_err = 7.4108855e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5229990
Pold_max = 1.5230079
den_err = 6.8000281e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5229976
Pold_max = 1.5230065
den_err = 6.2405754e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5229963
Pold_max = 1.5230050
den_err = 5.7280580e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5229951
Pold_max = 1.5230035
den_err = 5.2584156e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5229941
Pold_max = 1.5230021
den_err = 4.8279563e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5229932
Pold_max = 1.5230007
den_err = 4.4333207e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5229924
Pold_max = 1.5229994
den_err = 4.0714501e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5229916
Pold_max = 1.5229981
den_err = 3.7395575e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5229910
Pold_max = 1.5229970
den_err = 3.4351020e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5229905
Pold_max = 1.5229959
den_err = 3.1557658e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5229900
Pold_max = 1.5229949
den_err = 2.8994336e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5229896
Pold_max = 1.5229940
den_err = 2.6641740e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5229892
Pold_max = 1.5229932
den_err = 2.4482226e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5229890
Pold_max = 1.5229925
den_err = 2.2499669e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5229887
Pold_max = 1.5229919
den_err = 2.0679328e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5229885
Pold_max = 1.5229913
den_err = 1.9007721e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5229884
Pold_max = 1.5229908
den_err = 1.7472513e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5229883
Pold_max = 1.5229903
den_err = 1.6062417e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5229882
Pold_max = 1.5229899
den_err = 1.4767098e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5229881
Pold_max = 1.5229896
den_err = 1.3577094e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5229881
Pold_max = 1.5229893
den_err = 1.2483739e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5229881
Pold_max = 1.5229891
den_err = 1.1483843e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5229881
Pold_max = 1.5229889
den_err = 1.0660725e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5229881
Pold_max = 1.5229887
den_err = 9.8968003e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Ground state calculations, time = 6.7870000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7130000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -509.28277
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3380000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -509.61982
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 3.3860000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.224
actual force: n=  0 MOL[i].f[n]=  0.0776385343853
all forces: n= 

s=  0 force(s,n)=  (0.0776385343853-0j)
s=  1 force(s,n)=  (0.0900035063986-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0210143808511
all forces: n= 

s=  0 force(s,n)=  (-0.0210143808511-0j)
s=  1 force(s,n)=  (0.00403089998659-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0212589945416
all forces: n= 

s=  0 force(s,n)=  (-0.0212589945416-0j)
s=  1 force(s,n)=  (-0.00666115615699-0j)
actual force: n=  3 MOL[i].f[n]=  0.0950343877516
all forces: n= 

s=  0 force(s,n)=  (0.0950343877516-0j)
s=  1 force(s,n)=  (0.0726796591561-0j)
actual force: n=  4 MOL[i].f[n]=  0.0646831064768
all forces: n= 

s=  0 force(s,n)=  (0.0646831064768-0j)
s=  1 force(s,n)=  (0.0639595297031-0j)
actual force: n=  5 MOL[i].f[n]=  0.0978517069438
all forces: n= 

s=  0 force(s,n)=  (0.0978517069438-0j)
s=  1 force(s,n)=  (0.097136904756-0j)
actual force: n=  6 MOL[i].f[n]=  0.0248851995717
all forces: n= 

s=  0 force(s,n)=  (0.0248851995717-0j)
s=  1 force(s,n)=  (0.028809928011-0j)
actual force: n=  7 MOL[i].f[n]=  0.00773405380967
all forces: n= 

s=  0 force(s,n)=  (0.00773405380967-0j)
s=  1 force(s,n)=  (0.0142182737156-0j)
actual force: n=  8 MOL[i].f[n]=  -0.110343978376
all forces: n= 

s=  0 force(s,n)=  (-0.110343978376-0j)
s=  1 force(s,n)=  (-0.0456624708079-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0455610885491
all forces: n= 

s=  0 force(s,n)=  (-0.0455610885491-0j)
s=  1 force(s,n)=  (-0.0671520146807-0j)
actual force: n=  10 MOL[i].f[n]=  -0.04693816924
all forces: n= 

s=  0 force(s,n)=  (-0.04693816924-0j)
s=  1 force(s,n)=  (-0.0678325736416-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0880022384791
all forces: n= 

s=  0 force(s,n)=  (-0.0880022384791-0j)
s=  1 force(s,n)=  (-0.124603376925-0j)
actual force: n=  12 MOL[i].f[n]=  -0.215344329363
all forces: n= 

s=  0 force(s,n)=  (-0.215344329363-0j)
s=  1 force(s,n)=  (-0.203371266141-0j)
actual force: n=  13 MOL[i].f[n]=  -0.059626768174
all forces: n= 

s=  0 force(s,n)=  (-0.059626768174-0j)
s=  1 force(s,n)=  (-0.0547088721792-0j)
actual force: n=  14 MOL[i].f[n]=  0.0484552696238
all forces: n= 

s=  0 force(s,n)=  (0.0484552696238-0j)
s=  1 force(s,n)=  (0.046335680341-0j)
actual force: n=  15 MOL[i].f[n]=  0.142703090902
all forces: n= 

s=  0 force(s,n)=  (0.142703090902-0j)
s=  1 force(s,n)=  (0.13118829806-0j)
actual force: n=  16 MOL[i].f[n]=  0.104431924471
all forces: n= 

s=  0 force(s,n)=  (0.104431924471-0j)
s=  1 force(s,n)=  (0.0855651493548-0j)
actual force: n=  17 MOL[i].f[n]=  0.0914374649631
all forces: n= 

s=  0 force(s,n)=  (0.0914374649631-0j)
s=  1 force(s,n)=  (0.0596962443629-0j)
actual force: n=  18 MOL[i].f[n]=  -0.119419023356
all forces: n= 

s=  0 force(s,n)=  (-0.119419023356-0j)
s=  1 force(s,n)=  (-0.11572595215-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0426672960463
all forces: n= 

s=  0 force(s,n)=  (-0.0426672960463-0j)
s=  1 force(s,n)=  (-0.0472138175684-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0401038055382
all forces: n= 

s=  0 force(s,n)=  (-0.0401038055382-0j)
s=  1 force(s,n)=  (-0.0367049278397-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0240392005456
all forces: n= 

s=  0 force(s,n)=  (-0.0240392005456-0j)
s=  1 force(s,n)=  (-0.0277615383479-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0556843126165
all forces: n= 

s=  0 force(s,n)=  (-0.0556843126165-0j)
s=  1 force(s,n)=  (-0.0561433068429-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0870732580092
all forces: n= 

s=  0 force(s,n)=  (-0.0870732580092-0j)
s=  1 force(s,n)=  (-0.0847645363149-0j)
actual force: n=  24 MOL[i].f[n]=  0.0977171356343
all forces: n= 

s=  0 force(s,n)=  (0.0977171356343-0j)
s=  1 force(s,n)=  (0.0962445917099-0j)
actual force: n=  25 MOL[i].f[n]=  0.0115029662801
all forces: n= 

s=  0 force(s,n)=  (0.0115029662801-0j)
s=  1 force(s,n)=  (0.0149558237268-0j)
actual force: n=  26 MOL[i].f[n]=  0.00317080342437
all forces: n= 

s=  0 force(s,n)=  (0.00317080342437-0j)
s=  1 force(s,n)=  (0.00274373252829-0j)
actual force: n=  27 MOL[i].f[n]=  0.0165905276972
all forces: n= 

s=  0 force(s,n)=  (0.0165905276972-0j)
s=  1 force(s,n)=  (0.0163192728339-0j)
actual force: n=  28 MOL[i].f[n]=  0.00718383569743
all forces: n= 

s=  0 force(s,n)=  (0.00718383569743-0j)
s=  1 force(s,n)=  (0.00567920832855-0j)
actual force: n=  29 MOL[i].f[n]=  0.00639267068268
all forces: n= 

s=  0 force(s,n)=  (0.00639267068268-0j)
s=  1 force(s,n)=  (0.00707067128704-0j)
actual force: n=  30 MOL[i].f[n]=  0.019810286689
all forces: n= 

s=  0 force(s,n)=  (0.019810286689-0j)
s=  1 force(s,n)=  (0.0205919836094-0j)
actual force: n=  31 MOL[i].f[n]=  0.00985630514933
all forces: n= 

s=  0 force(s,n)=  (0.00985630514933-0j)
s=  1 force(s,n)=  (0.00883994716965-0j)
actual force: n=  32 MOL[i].f[n]=  -0.00822214327061
all forces: n= 

s=  0 force(s,n)=  (-0.00822214327061-0j)
s=  1 force(s,n)=  (-0.00792981802629-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0546412265023
all forces: n= 

s=  0 force(s,n)=  (-0.0546412265023-0j)
s=  1 force(s,n)=  (0.0316511732237-0j)
actual force: n=  34 MOL[i].f[n]=  0.127986430395
all forces: n= 

s=  0 force(s,n)=  (0.127986430395-0j)
s=  1 force(s,n)=  (0.131990142342-0j)
actual force: n=  35 MOL[i].f[n]=  0.0291448523443
all forces: n= 

s=  0 force(s,n)=  (0.0291448523443-0j)
s=  1 force(s,n)=  (0.0766369052146-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0175134561705
all forces: n= 

s=  0 force(s,n)=  (-0.0175134561705-0j)
s=  1 force(s,n)=  (-0.027641982138-0j)
actual force: n=  37 MOL[i].f[n]=  -0.108227517814
all forces: n= 

s=  0 force(s,n)=  (-0.108227517814-0j)
s=  1 force(s,n)=  (-0.104259220551-0j)
actual force: n=  38 MOL[i].f[n]=  0.0119240296078
all forces: n= 

s=  0 force(s,n)=  (0.0119240296078-0j)
s=  1 force(s,n)=  (0.00923261114062-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0196776149471
all forces: n= 

s=  0 force(s,n)=  (-0.0196776149471-0j)
s=  1 force(s,n)=  (-0.119372141193-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0565901765817
all forces: n= 

s=  0 force(s,n)=  (-0.0565901765817-0j)
s=  1 force(s,n)=  (-0.0580763743716-0j)
actual force: n=  41 MOL[i].f[n]=  0.0993953826546
all forces: n= 

s=  0 force(s,n)=  (0.0993953826546-0j)
s=  1 force(s,n)=  (0.0636151706097-0j)
actual force: n=  42 MOL[i].f[n]=  -0.00769543910518
all forces: n= 

s=  0 force(s,n)=  (-0.00769543910518-0j)
s=  1 force(s,n)=  (0.00954356029651-0j)
actual force: n=  43 MOL[i].f[n]=  0.0493059641517
all forces: n= 

s=  0 force(s,n)=  (0.0493059641517-0j)
s=  1 force(s,n)=  (0.0492143385495-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0313855707397
all forces: n= 

s=  0 force(s,n)=  (-0.0313855707397-0j)
s=  1 force(s,n)=  (-0.0211148481027-0j)
actual force: n=  45 MOL[i].f[n]=  0.0565184192386
all forces: n= 

s=  0 force(s,n)=  (0.0565184192386-0j)
s=  1 force(s,n)=  (0.0591868455109-0j)
actual force: n=  46 MOL[i].f[n]=  -0.034368847821
all forces: n= 

s=  0 force(s,n)=  (-0.034368847821-0j)
s=  1 force(s,n)=  (-0.0284515653667-0j)
actual force: n=  47 MOL[i].f[n]=  0.0583651203985
all forces: n= 

s=  0 force(s,n)=  (0.0583651203985-0j)
s=  1 force(s,n)=  (-0.0137047753557-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0364261856939
all forces: n= 

s=  0 force(s,n)=  (-0.0364261856939-0j)
s=  1 force(s,n)=  (-0.0179666720996-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00729313880515
all forces: n= 

s=  0 force(s,n)=  (-0.00729313880515-0j)
s=  1 force(s,n)=  (-0.00556063937213-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0601462836401
all forces: n= 

s=  0 force(s,n)=  (-0.0601462836401-0j)
s=  1 force(s,n)=  (-0.063572880199-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0262187832819
all forces: n= 

s=  0 force(s,n)=  (-0.0262187832819-0j)
s=  1 force(s,n)=  (0.00282661125961-0j)
actual force: n=  52 MOL[i].f[n]=  0.0693121680266
all forces: n= 

s=  0 force(s,n)=  (0.0693121680266-0j)
s=  1 force(s,n)=  (0.0505399363227-0j)
actual force: n=  53 MOL[i].f[n]=  0.11919669485
all forces: n= 

s=  0 force(s,n)=  (0.11919669485-0j)
s=  1 force(s,n)=  (0.153757697136-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0326279226543
all forces: n= 

s=  0 force(s,n)=  (-0.0326279226543-0j)
s=  1 force(s,n)=  (-0.0584520758548-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0535544537066
all forces: n= 

s=  0 force(s,n)=  (-0.0535544537066-0j)
s=  1 force(s,n)=  (-0.0443767925372-0j)
actual force: n=  56 MOL[i].f[n]=  0.0136009780992
all forces: n= 

s=  0 force(s,n)=  (0.0136009780992-0j)
s=  1 force(s,n)=  (0.00108495895118-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00660891957836
all forces: n= 

s=  0 force(s,n)=  (-0.00660891957836-0j)
s=  1 force(s,n)=  (-0.00126075742748-0j)
actual force: n=  58 MOL[i].f[n]=  0.039133349451
all forces: n= 

s=  0 force(s,n)=  (0.039133349451-0j)
s=  1 force(s,n)=  (0.0360911516893-0j)
actual force: n=  59 MOL[i].f[n]=  0.0531691084543
all forces: n= 

s=  0 force(s,n)=  (0.0531691084543-0j)
s=  1 force(s,n)=  (0.0523780245944-0j)
actual force: n=  60 MOL[i].f[n]=  0.168275274607
all forces: n= 

s=  0 force(s,n)=  (0.168275274607-0j)
s=  1 force(s,n)=  (0.156945372894-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0739421909458
all forces: n= 

s=  0 force(s,n)=  (-0.0739421909458-0j)
s=  1 force(s,n)=  (-0.0657411189782-0j)
actual force: n=  62 MOL[i].f[n]=  -0.115805338771
all forces: n= 

s=  0 force(s,n)=  (-0.115805338771-0j)
s=  1 force(s,n)=  (-0.110666673885-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0933846672153
all forces: n= 

s=  0 force(s,n)=  (-0.0933846672153-0j)
s=  1 force(s,n)=  (-0.0925003710456-0j)
actual force: n=  64 MOL[i].f[n]=  0.0164229320537
all forces: n= 

s=  0 force(s,n)=  (0.0164229320537-0j)
s=  1 force(s,n)=  (0.0186805056483-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0298329534581
all forces: n= 

s=  0 force(s,n)=  (-0.0298329534581-0j)
s=  1 force(s,n)=  (-0.0311777742993-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0719779659316
all forces: n= 

s=  0 force(s,n)=  (-0.0719779659316-0j)
s=  1 force(s,n)=  (-0.0578898988384-0j)
actual force: n=  67 MOL[i].f[n]=  0.00234909794789
all forces: n= 

s=  0 force(s,n)=  (0.00234909794789-0j)
s=  1 force(s,n)=  (0.000785597800207-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0640310916195
all forces: n= 

s=  0 force(s,n)=  (-0.0640310916195-0j)
s=  1 force(s,n)=  (-0.0468989910879-0j)
actual force: n=  69 MOL[i].f[n]=  0.104277820687
all forces: n= 

s=  0 force(s,n)=  (0.104277820687-0j)
s=  1 force(s,n)=  (0.104157628355-0j)
actual force: n=  70 MOL[i].f[n]=  0.0392220597316
all forces: n= 

s=  0 force(s,n)=  (0.0392220597316-0j)
s=  1 force(s,n)=  (0.0382187449086-0j)
actual force: n=  71 MOL[i].f[n]=  0.0369091603645
all forces: n= 

s=  0 force(s,n)=  (0.0369091603645-0j)
s=  1 force(s,n)=  (0.0371645974376-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0178073234771
all forces: n= 

s=  0 force(s,n)=  (-0.0178073234771-0j)
s=  1 force(s,n)=  (-0.0169638602672-0j)
actual force: n=  73 MOL[i].f[n]=  0.00379937009624
all forces: n= 

s=  0 force(s,n)=  (0.00379937009624-0j)
s=  1 force(s,n)=  (0.00584027078766-0j)
actual force: n=  74 MOL[i].f[n]=  -0.013427467864
all forces: n= 

s=  0 force(s,n)=  (-0.013427467864-0j)
s=  1 force(s,n)=  (-0.0140465676187-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0145075307923
all forces: n= 

s=  0 force(s,n)=  (-0.0145075307923-0j)
s=  1 force(s,n)=  (-0.0140899011352-0j)
actual force: n=  76 MOL[i].f[n]=  0.00698368886386
all forces: n= 

s=  0 force(s,n)=  (0.00698368886386-0j)
s=  1 force(s,n)=  (0.00375476137499-0j)
actual force: n=  77 MOL[i].f[n]=  0.000619881896049
all forces: n= 

s=  0 force(s,n)=  (0.000619881896049-0j)
s=  1 force(s,n)=  (0.000655598260731-0j)
half  4.9392109171 -2.56633413054 0.0950343877516 -113.514816439
end  4.9392109171 -1.61599025302 0.0950343877516 0.166799130305
Hopping probability matrix = 

     0.10864705     0.89135295
      2.7468356     -1.7468356
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.9392109171 -6.71355790051 0.0950343877516
n= 0 D(0,1,n)=  1.22952561462
n= 1 D(0,1,n)=  2.7570121248
n= 2 D(0,1,n)=  17.9115206681
n= 3 D(0,1,n)=  12.5738240159
n= 4 D(0,1,n)=  -3.18378533633
n= 5 D(0,1,n)=  -8.94635727727
n= 6 D(0,1,n)=  9.12390061132
n= 7 D(0,1,n)=  -26.8598642269
n= 8 D(0,1,n)=  -14.4352848096
n= 9 D(0,1,n)=  -7.87628304671
n= 10 D(0,1,n)=  17.0598071932
n= 11 D(0,1,n)=  32.6176443733
n= 12 D(0,1,n)=  -6.88933296294
n= 13 D(0,1,n)=  -3.4727387185
n= 14 D(0,1,n)=  4.15305450046
n= 15 D(0,1,n)=  1.73882691629
n= 16 D(0,1,n)=  8.47818207033
n= 17 D(0,1,n)=  -36.3847356697
n= 18 D(0,1,n)=  4.2407313017
n= 19 D(0,1,n)=  2.27201385424
n= 20 D(0,1,n)=  -0.425943885838
n= 21 D(0,1,n)=  0.263973307579
n= 22 D(0,1,n)=  -5.88360017462
n= 23 D(0,1,n)=  -2.78915870545
n= 24 D(0,1,n)=  -12.5890640903
n= 25 D(0,1,n)=  1.03391379603
n= 26 D(0,1,n)=  -0.00618236258938
n= 27 D(0,1,n)=  1.26791679056
n= 28 D(0,1,n)=  1.63515787345
n= 29 D(0,1,n)=  0.367884485067
n= 30 D(0,1,n)=  -2.73476998484
n= 31 D(0,1,n)=  1.23131936877
n= 32 D(0,1,n)=  3.55928281951
n= 33 D(0,1,n)=  18.6190817443
n= 34 D(0,1,n)=  3.74504758413
n= 35 D(0,1,n)=  9.5513664663
n= 36 D(0,1,n)=  0.829718658447
n= 37 D(0,1,n)=  -1.3728825517
n= 38 D(0,1,n)=  -1.36373250874
n= 39 D(0,1,n)=  -30.4113268851
n= 40 D(0,1,n)=  -1.21201368729
n= 41 D(0,1,n)=  -17.0771813679
n= 42 D(0,1,n)=  -1.07172682835
n= 43 D(0,1,n)=  -0.652839038582
n= 44 D(0,1,n)=  0.291105994533
n= 45 D(0,1,n)=  35.0861196102
n= 46 D(0,1,n)=  8.54454020135
n= 47 D(0,1,n)=  21.1864402356
n= 48 D(0,1,n)=  17.8111442553
n= 49 D(0,1,n)=  -29.0165085042
n= 50 D(0,1,n)=  5.94746070244
n= 51 D(0,1,n)=  -6.62965366455
n= 52 D(0,1,n)=  -2.22090934972
n= 53 D(0,1,n)=  -8.58303820325
n= 54 D(0,1,n)=  -14.6299069064
n= 55 D(0,1,n)=  17.6390916924
n= 56 D(0,1,n)=  -14.1387293831
n= 57 D(0,1,n)=  -7.15897464382
n= 58 D(0,1,n)=  7.14720902937
n= 59 D(0,1,n)=  -0.51611305824
n= 60 D(0,1,n)=  -5.87426950594
n= 61 D(0,1,n)=  -2.37925920123
n= 62 D(0,1,n)=  -4.77461272932
n= 63 D(0,1,n)=  0.158879790798
n= 64 D(0,1,n)=  0.0167450872662
n= 65 D(0,1,n)=  -1.02427776479
n= 66 D(0,1,n)=  -15.1186915082
n= 67 D(0,1,n)=  0.238608486467
n= 68 D(0,1,n)=  12.6491814972
n= 69 D(0,1,n)=  9.72878361703
n= 70 D(0,1,n)=  4.03936771558
n= 71 D(0,1,n)=  3.57745789427
n= 72 D(0,1,n)=  -1.16853484495
n= 73 D(0,1,n)=  0.620067611159
n= 74 D(0,1,n)=  -1.44584482769
n= 75 D(0,1,n)=  -0.51989136179
n= 76 D(0,1,n)=  -0.203682899407
n= 77 D(0,1,n)=  0.0987929167213
v=  [0.00025026782026515678, 0.00058984550688152902, -0.00059470673997378436, -0.00026322842348012852, -3.705025613759773e-05, 0.00079426503337267338, -0.000262541347163172, -0.00024860825092747752, 0.00039099166821609729, -9.0739617925139848e-05, -0.00050715901407654362, -2.5536195584614755e-05, -0.00020334122875809133, -0.0001974634099304373, -0.00078188325867845879, 0.00019660920082781877, -0.00064090639460491201, 0.0004312854084524078, -0.0004218552504160109, 0.0020359044539533678, -0.0015121337718557826, 0.0011469207000379563, 0.0019495620363517427, -0.00041109965990856399, 0.00095020007758761884, 0.00018541158666578376, -0.00044437400421903201, -0.00089812575098033938, -0.00044911856734504419, 0.00049644836410655711, 0.00048892320667804701, -0.00016551906709019238, -0.00023462036676232128, -0.00021416726278789065, 3.803834168224303e-05, 0.00015506150165680256, -0.0028755081332331191, 0.0024635356619069535, -0.00087823709162096529, 0.00071201109814211447, 3.1223500747878435e-06, 0.00049063051677279105, -0.0018055978640441916, 0.0034976461426813065, -4.4185199385551355e-05, -0.0010777339392716691, 0.00014845304634106323, -8.7816159328475192e-05, 0.00057589930564413755, 0.00037491083832484092, -0.00065229184058451285, 0.00058933102404989241, 0.00012512321617293921, -0.00093229632050590263, -0.00023404898306637626, -0.00024645928222966074, -0.00021439306641693489, -0.00036981833275785448, 0.00045440382146563573, 0.0011865711360394776, 0.0008460913320250421, -0.00052431179104472697, 0.00088749641962336545, -0.001660388603412102, -0.00029074501627003184, 0.00026263839675122919, -0.00047208854441115809, 0.00039361306844804461, -6.0920763518612558e-05, 0.00015132047259202905, 0.00057534096919294685, -0.00049574352867683385, 0.00083559364448996328, -0.002379571066337691, 0.0015101151334551408, -0.00072574748491920234, 0.00072669421032775766, 0.0016706180000674777]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999770
Pold_max = 1.9999215
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999999
Pold_max = 1.9999215
den_err = 1.9994002
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999848
Pold_max = 1.9999770
den_err = 1.9999229
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999296
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999847
Pold_max = 1.9999848
den_err = 1.9999296
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999312
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999847
Pold_max = 1.9999847
den_err = 1.9999312
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999532
Pold_max = 1.9999999
den_err = 0.39998633
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9997908
Pold_max = 1.7284654
den_err = 0.31998169
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6405785
Pold_max = 1.5897702
den_err = 0.25595390
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5717303
Pold_max = 1.4627715
den_err = 0.16242016
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5525631
Pold_max = 1.3806683
den_err = 0.14056650
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5424555
Pold_max = 1.3307476
den_err = 0.11549873
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5364902
Pold_max = 1.3751107
den_err = 0.093805076
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5328262
Pold_max = 1.4085796
den_err = 0.075787771
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5305426
Pold_max = 1.4341617
den_err = 0.061072764
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5291185
Pold_max = 1.4538946
den_err = 0.049150659
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5282401
Pold_max = 1.4692242
den_err = 0.039530981
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5277110
Pold_max = 1.4812031
den_err = 0.031786054
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5274055
Pold_max = 1.4906105
den_err = 0.025557830
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5272422
Pold_max = 1.4980306
den_err = 0.020552326
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5271677
Pold_max = 1.5039056
den_err = 0.016530595
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5271469
Pold_max = 1.5085729
den_err = 0.013299506
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5271571
Pold_max = 1.5122918
den_err = 0.010703454
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5271834
Pold_max = 1.5152629
den_err = 0.0086173018
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5272166
Pold_max = 1.5176417
den_err = 0.0069405276
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5272508
Pold_max = 1.5195500
den_err = 0.0055924306
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5272825
Pold_max = 1.5210834
den_err = 0.0045082460
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5273100
Pold_max = 1.5223168
den_err = 0.0036360062
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5273323
Pold_max = 1.5233100
den_err = 0.0029340134
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5273493
Pold_max = 1.5241100
den_err = 0.0023688082
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5273611
Pold_max = 1.5247544
den_err = 0.0019397821
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5273683
Pold_max = 1.5252734
den_err = 0.0016132674
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5273714
Pold_max = 1.5256909
den_err = 0.0013458017
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5273708
Pold_max = 1.5260264
den_err = 0.0012063214
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5273673
Pold_max = 1.5262954
den_err = 0.0010852429
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5273613
Pold_max = 1.5265105
den_err = 0.00097760246
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5273534
Pold_max = 1.5266819
den_err = 0.00088176168
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5273439
Pold_max = 1.5268178
den_err = 0.00079628917
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5273333
Pold_max = 1.5269249
den_err = 0.00071993769
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5273219
Pold_max = 1.5270087
den_err = 0.00065162178
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5273100
Pold_max = 1.5270736
den_err = 0.00059039701
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5272978
Pold_max = 1.5271233
den_err = 0.00053544139
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5272855
Pold_max = 1.5271606
den_err = 0.00048603878
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5272733
Pold_max = 1.5271881
den_err = 0.00044156441
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5272613
Pold_max = 1.5272076
den_err = 0.00040147233
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5272496
Pold_max = 1.5272207
den_err = 0.00036528453
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5272382
Pold_max = 1.5272288
den_err = 0.00033258162
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5272273
Pold_max = 1.5272330
den_err = 0.00030299489
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5272168
Pold_max = 1.5272340
den_err = 0.00027619941
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5272068
Pold_max = 1.5272327
den_err = 0.00025190824
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5271973
Pold_max = 1.5272295
den_err = 0.00022986740
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5271884
Pold_max = 1.5272250
den_err = 0.00020985165
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5271799
Pold_max = 1.5272194
den_err = 0.00019166074
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5271720
Pold_max = 1.5272132
den_err = 0.00017511637
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5271645
Pold_max = 1.5272066
den_err = 0.00016005941
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5271575
Pold_max = 1.5271996
den_err = 0.00014634761
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5271510
Pold_max = 1.5271926
den_err = 0.00013385358
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5271449
Pold_max = 1.5271856
den_err = 0.00012246307
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5271392
Pold_max = 1.5271787
den_err = 0.00011207342
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5271339
Pold_max = 1.5271719
den_err = 0.00010259230
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5271290
Pold_max = 1.5271654
den_err = 9.3936510e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5271244
Pold_max = 1.5271591
den_err = 8.6031024e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5271202
Pold_max = 1.5271531
den_err = 7.8808084e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5271163
Pold_max = 1.5271473
den_err = 7.2206436e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5271127
Pold_max = 1.5271419
den_err = 6.6170649e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5271094
Pold_max = 1.5271368
den_err = 6.0650517e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5271063
Pold_max = 1.5271320
den_err = 5.5600523e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5271035
Pold_max = 1.5271275
den_err = 5.0979367e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5271008
Pold_max = 1.5271232
den_err = 4.6749550e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5270984
Pold_max = 1.5271193
den_err = 4.2876997e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5270962
Pold_max = 1.5271156
den_err = 3.9330727e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5270942
Pold_max = 1.5271122
den_err = 3.6082550e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5270923
Pold_max = 1.5271090
den_err = 3.3106805e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5270906
Pold_max = 1.5271060
den_err = 3.0380120e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5270890
Pold_max = 1.5271033
den_err = 2.7881194e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5270875
Pold_max = 1.5271007
den_err = 2.5590608e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5270862
Pold_max = 1.5270984
den_err = 2.3490649e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5270849
Pold_max = 1.5270962
den_err = 2.1565152e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5270838
Pold_max = 1.5270942
den_err = 1.9799364e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5270828
Pold_max = 1.5270923
den_err = 1.8179809e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5270818
Pold_max = 1.5270906
den_err = 1.6694179e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5270810
Pold_max = 1.5270891
den_err = 1.5331225e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5270802
Pold_max = 1.5270876
den_err = 1.4080665e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5270795
Pold_max = 1.5270863
den_err = 1.2933098e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5270788
Pold_max = 1.5270851
den_err = 1.1879924e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5270782
Pold_max = 1.5270839
den_err = 1.0913277e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5270776
Pold_max = 1.5270829
den_err = 1.0025959e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5270771
Pold_max = 1.5270820
den_err = 9.2113795e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9250000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7600000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.90881
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3380000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -509.24908
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.2920000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.315
actual force: n=  0 MOL[i].f[n]=  0.05572150031
all forces: n= 

s=  0 force(s,n)=  (0.05572150031-0j)
s=  1 force(s,n)=  (0.0677811246765-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0224850389346
all forces: n= 

s=  0 force(s,n)=  (-0.0224850389346-0j)
s=  1 force(s,n)=  (0.0011955858004-0j)
actual force: n=  2 MOL[i].f[n]=  -0.00062168742995
all forces: n= 

s=  0 force(s,n)=  (-0.00062168742995-0j)
s=  1 force(s,n)=  (0.0127844918191-0j)
actual force: n=  3 MOL[i].f[n]=  0.112686819446
all forces: n= 

s=  0 force(s,n)=  (0.112686819446-0j)
s=  1 force(s,n)=  (0.0904331101042-0j)
actual force: n=  4 MOL[i].f[n]=  0.0672430894208
all forces: n= 

s=  0 force(s,n)=  (0.0672430894208-0j)
s=  1 force(s,n)=  (0.0649750833454-0j)
actual force: n=  5 MOL[i].f[n]=  0.0755231434695
all forces: n= 

s=  0 force(s,n)=  (0.0755231434695-0j)
s=  1 force(s,n)=  (0.0740539748799-0j)
actual force: n=  6 MOL[i].f[n]=  0.0307395764946
all forces: n= 

s=  0 force(s,n)=  (0.0307395764946-0j)
s=  1 force(s,n)=  (0.0308513145481-0j)
actual force: n=  7 MOL[i].f[n]=  0.00935593007219
all forces: n= 

s=  0 force(s,n)=  (0.00935593007219-0j)
s=  1 force(s,n)=  (0.0157492321572-0j)
actual force: n=  8 MOL[i].f[n]=  -0.11727505975
all forces: n= 

s=  0 force(s,n)=  (-0.11727505975-0j)
s=  1 force(s,n)=  (-0.0527545230459-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0276420866193
all forces: n= 

s=  0 force(s,n)=  (-0.0276420866193-0j)
s=  1 force(s,n)=  (-0.0488162989088-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0393807886422
all forces: n= 

s=  0 force(s,n)=  (-0.0393807886422-0j)
s=  1 force(s,n)=  (-0.0588355718075-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0879881595537
all forces: n= 

s=  0 force(s,n)=  (-0.0879881595537-0j)
s=  1 force(s,n)=  (-0.12092121622-0j)
actual force: n=  12 MOL[i].f[n]=  -0.212827210375
all forces: n= 

s=  0 force(s,n)=  (-0.212827210375-0j)
s=  1 force(s,n)=  (-0.199293485697-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0547654900163
all forces: n= 

s=  0 force(s,n)=  (-0.0547654900163-0j)
s=  1 force(s,n)=  (-0.048849532913-0j)
actual force: n=  14 MOL[i].f[n]=  0.0660651299259
all forces: n= 

s=  0 force(s,n)=  (0.0660651299259-0j)
s=  1 force(s,n)=  (0.0630100230177-0j)
actual force: n=  15 MOL[i].f[n]=  0.14229591789
all forces: n= 

s=  0 force(s,n)=  (0.14229591789-0j)
s=  1 force(s,n)=  (0.130327575642-0j)
actual force: n=  16 MOL[i].f[n]=  0.104347023033
all forces: n= 

s=  0 force(s,n)=  (0.104347023033-0j)
s=  1 force(s,n)=  (0.0858172738739-0j)
actual force: n=  17 MOL[i].f[n]=  0.0828606094956
all forces: n= 

s=  0 force(s,n)=  (0.0828606094956-0j)
s=  1 force(s,n)=  (0.0530813399242-0j)
actual force: n=  18 MOL[i].f[n]=  -0.118074646683
all forces: n= 

s=  0 force(s,n)=  (-0.118074646683-0j)
s=  1 force(s,n)=  (-0.114806982995-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0447227344325
all forces: n= 

s=  0 force(s,n)=  (-0.0447227344325-0j)
s=  1 force(s,n)=  (-0.0489957447842-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0384023099699
all forces: n= 

s=  0 force(s,n)=  (-0.0384023099699-0j)
s=  1 force(s,n)=  (-0.0352850735249-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0286037662225
all forces: n= 

s=  0 force(s,n)=  (-0.0286037662225-0j)
s=  1 force(s,n)=  (-0.0325156670614-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0613885028859
all forces: n= 

s=  0 force(s,n)=  (-0.0613885028859-0j)
s=  1 force(s,n)=  (-0.0616980886997-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0887909993801
all forces: n= 

s=  0 force(s,n)=  (-0.0887909993801-0j)
s=  1 force(s,n)=  (-0.0865801470009-0j)
actual force: n=  24 MOL[i].f[n]=  0.0870335940329
all forces: n= 

s=  0 force(s,n)=  (0.0870335940329-0j)
s=  1 force(s,n)=  (0.0857102266164-0j)
actual force: n=  25 MOL[i].f[n]=  0.00830103665375
all forces: n= 

s=  0 force(s,n)=  (0.00830103665375-0j)
s=  1 force(s,n)=  (0.0119205952822-0j)
actual force: n=  26 MOL[i].f[n]=  0.00301029842452
all forces: n= 

s=  0 force(s,n)=  (0.00301029842452-0j)
s=  1 force(s,n)=  (0.00272123977742-0j)
actual force: n=  27 MOL[i].f[n]=  0.0151557572988
all forces: n= 

s=  0 force(s,n)=  (0.0151557572988-0j)
s=  1 force(s,n)=  (0.0148405593292-0j)
actual force: n=  28 MOL[i].f[n]=  0.00454012206525
all forces: n= 

s=  0 force(s,n)=  (0.00454012206525-0j)
s=  1 force(s,n)=  (0.00283097037175-0j)
actual force: n=  29 MOL[i].f[n]=  -0.000254780289114
all forces: n= 

s=  0 force(s,n)=  (-0.000254780289114-0j)
s=  1 force(s,n)=  (0.000676442861177-0j)
actual force: n=  30 MOL[i].f[n]=  0.0145960558438
all forces: n= 

s=  0 force(s,n)=  (0.0145960558438-0j)
s=  1 force(s,n)=  (0.0153506133894-0j)
actual force: n=  31 MOL[i].f[n]=  0.011004907061
all forces: n= 

s=  0 force(s,n)=  (0.011004907061-0j)
s=  1 force(s,n)=  (0.010113262356-0j)
actual force: n=  32 MOL[i].f[n]=  -0.00156075706917
all forces: n= 

s=  0 force(s,n)=  (-0.00156075706917-0j)
s=  1 force(s,n)=  (-0.00130377577037-0j)
actual force: n=  33 MOL[i].f[n]=  -0.052859774614
all forces: n= 

s=  0 force(s,n)=  (-0.052859774614-0j)
s=  1 force(s,n)=  (0.0375034976372-0j)
actual force: n=  34 MOL[i].f[n]=  0.143628206413
all forces: n= 

s=  0 force(s,n)=  (0.143628206413-0j)
s=  1 force(s,n)=  (0.145871435364-0j)
actual force: n=  35 MOL[i].f[n]=  0.043916386161
all forces: n= 

s=  0 force(s,n)=  (0.043916386161-0j)
s=  1 force(s,n)=  (0.0887222530112-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0117336687053
all forces: n= 

s=  0 force(s,n)=  (-0.0117336687053-0j)
s=  1 force(s,n)=  (-0.0234196627967-0j)
actual force: n=  37 MOL[i].f[n]=  -0.132290169365
all forces: n= 

s=  0 force(s,n)=  (-0.132290169365-0j)
s=  1 force(s,n)=  (-0.125256021344-0j)
actual force: n=  38 MOL[i].f[n]=  0.0135794712476
all forces: n= 

s=  0 force(s,n)=  (0.0135794712476-0j)
s=  1 force(s,n)=  (0.0105354688123-0j)
actual force: n=  39 MOL[i].f[n]=  -0.057100297354
all forces: n= 

s=  0 force(s,n)=  (-0.057100297354-0j)
s=  1 force(s,n)=  (-0.151444280623-0j)
actual force: n=  40 MOL[i].f[n]=  0.00830602379453
all forces: n= 

s=  0 force(s,n)=  (0.00830602379453-0j)
s=  1 force(s,n)=  (0.00533224768433-0j)
actual force: n=  41 MOL[i].f[n]=  0.0828658831649
all forces: n= 

s=  0 force(s,n)=  (0.0828658831649-0j)
s=  1 force(s,n)=  (0.0439684232175-0j)
actual force: n=  42 MOL[i].f[n]=  0.0107182205049
all forces: n= 

s=  0 force(s,n)=  (0.0107182205049-0j)
s=  1 force(s,n)=  (0.0253535035468-0j)
actual force: n=  43 MOL[i].f[n]=  -0.01120203087
all forces: n= 

s=  0 force(s,n)=  (-0.01120203087-0j)
s=  1 force(s,n)=  (-0.00895784545735-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0256424859788
all forces: n= 

s=  0 force(s,n)=  (-0.0256424859788-0j)
s=  1 force(s,n)=  (-0.0141138899319-0j)
actual force: n=  45 MOL[i].f[n]=  0.0992177347639
all forces: n= 

s=  0 force(s,n)=  (0.0992177347639-0j)
s=  1 force(s,n)=  (0.0978475310916-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0250104271307
all forces: n= 

s=  0 force(s,n)=  (-0.0250104271307-0j)
s=  1 force(s,n)=  (-0.0245929084082-0j)
actual force: n=  47 MOL[i].f[n]=  0.0443397729342
all forces: n= 

s=  0 force(s,n)=  (0.0443397729342-0j)
s=  1 force(s,n)=  (-0.0151271036947-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0766296987833
all forces: n= 

s=  0 force(s,n)=  (-0.0766296987833-0j)
s=  1 force(s,n)=  (-0.0486721407843-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00910691745585
all forces: n= 

s=  0 force(s,n)=  (-0.00910691745585-0j)
s=  1 force(s,n)=  (-0.00662621518553-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0372889817362
all forces: n= 

s=  0 force(s,n)=  (-0.0372889817362-0j)
s=  1 force(s,n)=  (-0.0503464560962-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0539480567257
all forces: n= 

s=  0 force(s,n)=  (-0.0539480567257-0j)
s=  1 force(s,n)=  (-0.019369083777-0j)
actual force: n=  52 MOL[i].f[n]=  0.071582667008
all forces: n= 

s=  0 force(s,n)=  (0.071582667008-0j)
s=  1 force(s,n)=  (0.0525222078006-0j)
actual force: n=  53 MOL[i].f[n]=  0.147011841296
all forces: n= 

s=  0 force(s,n)=  (0.147011841296-0j)
s=  1 force(s,n)=  (0.165995202776-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0163656963185
all forces: n= 

s=  0 force(s,n)=  (-0.0163656963185-0j)
s=  1 force(s,n)=  (-0.0483619755486-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0468629860114
all forces: n= 

s=  0 force(s,n)=  (-0.0468629860114-0j)
s=  1 force(s,n)=  (-0.0363269749421-0j)
actual force: n=  56 MOL[i].f[n]=  0.0151932613087
all forces: n= 

s=  0 force(s,n)=  (0.0151932613087-0j)
s=  1 force(s,n)=  (0.0147776206087-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00835129074346
all forces: n= 

s=  0 force(s,n)=  (-0.00835129074346-0j)
s=  1 force(s,n)=  (-0.00309134499471-0j)
actual force: n=  58 MOL[i].f[n]=  0.0324971710254
all forces: n= 

s=  0 force(s,n)=  (0.0324971710254-0j)
s=  1 force(s,n)=  (0.0292614820771-0j)
actual force: n=  59 MOL[i].f[n]=  0.0365964950172
all forces: n= 

s=  0 force(s,n)=  (0.0365964950172-0j)
s=  1 force(s,n)=  (0.0358126107151-0j)
actual force: n=  60 MOL[i].f[n]=  0.147079783227
all forces: n= 

s=  0 force(s,n)=  (0.147079783227-0j)
s=  1 force(s,n)=  (0.129638966232-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0811608547239
all forces: n= 

s=  0 force(s,n)=  (-0.0811608547239-0j)
s=  1 force(s,n)=  (-0.0694067002203-0j)
actual force: n=  62 MOL[i].f[n]=  -0.134230763716
all forces: n= 

s=  0 force(s,n)=  (-0.134230763716-0j)
s=  1 force(s,n)=  (-0.121750349105-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0747249477902
all forces: n= 

s=  0 force(s,n)=  (-0.0747249477902-0j)
s=  1 force(s,n)=  (-0.0738102426644-0j)
actual force: n=  64 MOL[i].f[n]=  0.0155279799442
all forces: n= 

s=  0 force(s,n)=  (0.0155279799442-0j)
s=  1 force(s,n)=  (0.0176797802502-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0294081262245
all forces: n= 

s=  0 force(s,n)=  (-0.0294081262245-0j)
s=  1 force(s,n)=  (-0.0305436412704-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0551891525861
all forces: n= 

s=  0 force(s,n)=  (-0.0551891525861-0j)
s=  1 force(s,n)=  (-0.0418309188047-0j)
actual force: n=  67 MOL[i].f[n]=  0.00354039582876
all forces: n= 

s=  0 force(s,n)=  (0.00354039582876-0j)
s=  1 force(s,n)=  (-0.000348068429094-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0476675923818
all forces: n= 

s=  0 force(s,n)=  (-0.0476675923818-0j)
s=  1 force(s,n)=  (-0.0353338011792-0j)
actual force: n=  69 MOL[i].f[n]=  0.100571603791
all forces: n= 

s=  0 force(s,n)=  (0.100571603791-0j)
s=  1 force(s,n)=  (0.100303900137-0j)
actual force: n=  70 MOL[i].f[n]=  0.0368294360686
all forces: n= 

s=  0 force(s,n)=  (0.0368294360686-0j)
s=  1 force(s,n)=  (0.036273590295-0j)
actual force: n=  71 MOL[i].f[n]=  0.0362001503455
all forces: n= 

s=  0 force(s,n)=  (0.0362001503455-0j)
s=  1 force(s,n)=  (0.0363968673403-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0204197519892
all forces: n= 

s=  0 force(s,n)=  (-0.0204197519892-0j)
s=  1 force(s,n)=  (-0.0195391305754-0j)
actual force: n=  73 MOL[i].f[n]=  0.00429844090896
all forces: n= 

s=  0 force(s,n)=  (0.00429844090896-0j)
s=  1 force(s,n)=  (0.00603736681253-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0203612043459
all forces: n= 

s=  0 force(s,n)=  (-0.0203612043459-0j)
s=  1 force(s,n)=  (-0.0209242959004-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00134651809345
all forces: n= 

s=  0 force(s,n)=  (-0.00134651809345-0j)
s=  1 force(s,n)=  (-0.000970707719413-0j)
actual force: n=  76 MOL[i].f[n]=  0.00737351117093
all forces: n= 

s=  0 force(s,n)=  (0.00737351117093-0j)
s=  1 force(s,n)=  (0.00431355871996-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0176695349655
all forces: n= 

s=  0 force(s,n)=  (-0.0176695349655-0j)
s=  1 force(s,n)=  (-0.0175516860212-0j)
half  4.93394634863 -5.763214023 0.112686819446 -113.512976598
end  4.93394634863 -4.63634582854 0.112686819446 0.164818959928
Hopping probability matrix = 

     -6.2015989      7.2015989
     0.27000133     0.72999867
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.93394634863 -4.57195240498 0.112686819446
n= 0 D(0,1,n)=  7.39602809748
n= 1 D(0,1,n)=  -10.2709620553
n= 2 D(0,1,n)=  -4.99198302786
n= 3 D(0,1,n)=  -0.520758052613
n= 4 D(0,1,n)=  -9.01648654637
n= 5 D(0,1,n)=  0.114696315386
n= 6 D(0,1,n)=  -18.0652369295
n= 7 D(0,1,n)=  -6.45248796906
n= 8 D(0,1,n)=  2.24202328145
n= 9 D(0,1,n)=  0.680673589845
n= 10 D(0,1,n)=  3.04705519797
n= 11 D(0,1,n)=  33.4021605153
n= 12 D(0,1,n)=  6.27049876834
n= 13 D(0,1,n)=  2.87901701213
n= 14 D(0,1,n)=  -2.94871645088
n= 15 D(0,1,n)=  -19.1661676997
n= 16 D(0,1,n)=  20.0383025034
n= 17 D(0,1,n)=  -23.2369673236
n= 18 D(0,1,n)=  11.2564913755
n= 19 D(0,1,n)=  6.63489159374
n= 20 D(0,1,n)=  7.36417226376
n= 21 D(0,1,n)=  2.53702735787
n= 22 D(0,1,n)=  -1.77433104794
n= 23 D(0,1,n)=  -4.71052908679
n= 24 D(0,1,n)=  -5.02350961324
n= 25 D(0,1,n)=  -1.97807866544
n= 26 D(0,1,n)=  2.03258461854
n= 27 D(0,1,n)=  -2.56673273621
n= 28 D(0,1,n)=  -4.25070321237
n= 29 D(0,1,n)=  -0.705475839394
n= 30 D(0,1,n)=  3.45231589403
n= 31 D(0,1,n)=  -2.38074083455
n= 32 D(0,1,n)=  -5.49704036471
n= 33 D(0,1,n)=  28.1783394542
n= 34 D(0,1,n)=  7.35590065721
n= 35 D(0,1,n)=  4.43870048316
n= 36 D(0,1,n)=  -3.16355048182
n= 37 D(0,1,n)=  -10.0211314981
n= 38 D(0,1,n)=  -1.71262020174
n= 39 D(0,1,n)=  -3.79199673824
n= 40 D(0,1,n)=  11.0406264701
n= 41 D(0,1,n)=  10.5413009218
n= 42 D(0,1,n)=  -0.43660654808
n= 43 D(0,1,n)=  -2.4336724588
n= 44 D(0,1,n)=  -0.382093890573
n= 45 D(0,1,n)=  -34.6947134489
n= 46 D(0,1,n)=  -11.7740741416
n= 47 D(0,1,n)=  -17.6908655474
n= 48 D(0,1,n)=  28.6426023604
n= 49 D(0,1,n)=  -19.5820757327
n= 50 D(0,1,n)=  -3.53510080422
n= 51 D(0,1,n)=  -8.29363607769
n= 52 D(0,1,n)=  12.5499437376
n= 53 D(0,1,n)=  -0.650403702953
n= 54 D(0,1,n)=  7.36199462051
n= 55 D(0,1,n)=  11.9775607604
n= 56 D(0,1,n)=  -15.905296129
n= 57 D(0,1,n)=  4.1176772142
n= 58 D(0,1,n)=  15.6178336504
n= 59 D(0,1,n)=  19.4649736907
n= 60 D(0,1,n)=  13.5393587698
n= 61 D(0,1,n)=  -17.7213179238
n= 62 D(0,1,n)=  -1.82933495277
n= 63 D(0,1,n)=  -1.08092001292
n= 64 D(0,1,n)=  0.0156999596983
n= 65 D(0,1,n)=  -0.648468866367
n= 66 D(0,1,n)=  -28.767434645
n= 67 D(0,1,n)=  0.272520307198
n= 68 D(0,1,n)=  0.498160433607
n= 69 D(0,1,n)=  12.7086054917
n= 70 D(0,1,n)=  4.48656334897
n= 71 D(0,1,n)=  3.38034818572
n= 72 D(0,1,n)=  -0.296503137806
n= 73 D(0,1,n)=  1.9866478319
n= 74 D(0,1,n)=  1.02468631995
n= 75 D(0,1,n)=  -0.273846872177
n= 76 D(0,1,n)=  -0.246500944656
n= 77 D(0,1,n)=  -0.0589108412154
v=  [0.00025939744351480672, 0.00062731349249445982, -0.00056708128940878295, -0.00015735040931571717, 7.529745610985493e-05, 0.00086260598032945218, -0.00013243393070798651, -0.00020361993703916102, 0.00027120116508732006, -0.00011983430970699954, -0.00056034142338557249, -0.00029455765535934067, -0.00043316822937385075, -0.00026375036998569517, -0.00070488068435206142, 0.00043483862083585782, -0.0006587585240047908, 0.00063821274711312493, -0.0024646522406125975, 0.0011025752377233613, -0.0024257443864163951, 0.0006648283063236958, 0.0014007543947010955, -0.0010605829903233377, 0.0022356418282752128, 0.00040889096946867181, -0.00054839696199936497, -0.00056041665907061416, -0.00011363236285460076, 0.00054115265239290905, 0.00041546592576314172, 0.00011449074718277932, 0.00011833421618639413, -0.0003920390857258077, 0.00011491964050786936, 0.00016796529454243456, -0.002790327114969131, 0.0016979575896624616, -0.00061516661419907701, 0.00068564825306318149, -4.38406138869577e-05, 0.00050448930606825603, -0.0016595463092327427, 0.0035394942501160644, -0.00029759088192195054, -0.00079115452729678899, 0.00019210330971053204, 5.2600388917296633e-05, 0.00034413422488529274, 0.0004771860530745138, -0.0006663892223453473, 0.00058689084546494931, 0.00011963376502535834, -0.00079433095549178497, -0.00029057720691623949, -0.00035691355444204218, -0.00011068561690210938, -0.00073783687806681117, -0.00024292188355619536, 0.00027495941360067885, 0.00090397888158924686, -0.00049836530217212626, 0.00077521116859259121, -0.0024010299406022656, -0.00012277855123123829, -1.3829837446038328e-05, -0.00036003204877834154, 0.00039530802188571414, -0.00010727752749916481, 0.00039077650265881855, 0.00067429196776267884, -0.00032919553254249243, 0.00063327761024353649, -0.0024664810262724447, 0.0012195220964702871, -0.00072197488903717429, 0.00082354453595554465, 0.0014822486071062329]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999784
Pold_max = 1.9999275
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999999
Pold_max = 1.9999275
den_err = 1.9994871
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999860
Pold_max = 1.9999784
den_err = 1.9999297
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999373
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999859
Pold_max = 1.9999860
den_err = 1.9999333
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999332
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999859
Pold_max = 1.9999859
den_err = 1.9999331
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999563
Pold_max = 1.9999999
den_err = 0.39998662
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9997931
Pold_max = 1.7243663
den_err = 0.31998337
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6462412
Pold_max = 1.5804689
den_err = 0.25595443
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5763398
Pold_max = 1.4455654
den_err = 0.16150911
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5569753
Pold_max = 1.3689679
den_err = 0.14094444
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5467665
Pold_max = 1.3319444
den_err = 0.11597938
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5407413
Pold_max = 1.3769505
den_err = 0.094251000
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5370414
Pold_max = 1.4109137
den_err = 0.076164766
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5347372
Pold_max = 1.4368792
den_err = 0.061378839
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5333024
Pold_max = 1.4569117
den_err = 0.049394000
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5324199
Pold_max = 1.4724768
den_err = 0.039722076
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5318909
Pold_max = 1.4846419
den_err = 0.031934890
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5315881
Pold_max = 1.4941975
den_err = 0.025673021
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5314291
Pold_max = 1.5017362
den_err = 0.020640976
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5313596
Pold_max = 1.5077066
den_err = 0.016598431
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5313442
Pold_max = 1.5124511
den_err = 0.013351084
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5313599
Pold_max = 1.5162328
den_err = 0.010742370
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5313915
Pold_max = 1.5192551
den_err = 0.0086463858
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5314296
Pold_max = 1.5216760
den_err = 0.0069619953
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5314683
Pold_max = 1.5236191
den_err = 0.0056080157
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5315041
Pold_max = 1.5251812
den_err = 0.0045193029
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5315352
Pold_max = 1.5264386
den_err = 0.0036435913
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5315607
Pold_max = 1.5274517
den_err = 0.0029389497
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5315806
Pold_max = 1.5282684
den_err = 0.0023717362
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5315949
Pold_max = 1.5289269
den_err = 0.0019149562
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5316042
Pold_max = 1.5294576
den_err = 0.0015742256
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5316090
Pold_max = 1.5298851
den_err = 0.0013781034
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5316099
Pold_max = 1.5302289
den_err = 0.0012384485
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5316075
Pold_max = 1.5305049
den_err = 0.0011144397
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5316025
Pold_max = 1.5307259
den_err = 0.0010041726
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5315953
Pold_max = 1.5309022
den_err = 0.00090597553
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5315864
Pold_max = 1.5310423
den_err = 0.00081838696
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5315762
Pold_max = 1.5311529
den_err = 0.00074013247
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5315650
Pold_max = 1.5312396
den_err = 0.00067010236
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5315533
Pold_max = 1.5313069
den_err = 0.00060733074
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5315411
Pold_max = 1.5313585
den_err = 0.00055097668
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5315287
Pold_max = 1.5313975
den_err = 0.00050030737
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5315163
Pold_max = 1.5314262
den_err = 0.00045468343
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5315041
Pold_max = 1.5314467
den_err = 0.00041354612
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5314921
Pold_max = 1.5314606
den_err = 0.00037640619
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5314804
Pold_max = 1.5314693
den_err = 0.00034283448
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5314691
Pold_max = 1.5314739
den_err = 0.00031245363
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5314582
Pold_max = 1.5314752
den_err = 0.00028493118
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5314478
Pold_max = 1.5314740
den_err = 0.00025997354
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5314379
Pold_max = 1.5314708
den_err = 0.00023732090
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5314285
Pold_max = 1.5314662
den_err = 0.00021674282
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5314196
Pold_max = 1.5314606
den_err = 0.00019803451
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5314111
Pold_max = 1.5314541
den_err = 0.00018101359
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5314032
Pold_max = 1.5314472
den_err = 0.00016551731
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5313957
Pold_max = 1.5314400
den_err = 0.00015140019
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5313888
Pold_max = 1.5314326
den_err = 0.00013853195
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5313822
Pold_max = 1.5314253
den_err = 0.00012679572
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5313761
Pold_max = 1.5314180
den_err = 0.00011608652
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5313704
Pold_max = 1.5314108
den_err = 0.00010630987
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5313650
Pold_max = 1.5314039
den_err = 9.7380669e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5313600
Pold_max = 1.5313972
den_err = 8.9222137e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5313554
Pold_max = 1.5313907
den_err = 8.1764926e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5313511
Pold_max = 1.5313846
den_err = 7.4946333e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5313471
Pold_max = 1.5313788
den_err = 6.8709601e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5313434
Pold_max = 1.5313732
den_err = 6.3003307e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5313400
Pold_max = 1.5313680
den_err = 5.7780821e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5313368
Pold_max = 1.5313631
den_err = 5.2999819e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5313339
Pold_max = 1.5313585
den_err = 4.8621858e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5313311
Pold_max = 1.5313541
den_err = 4.4611997e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5313286
Pold_max = 1.5313501
den_err = 4.0938452e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5313263
Pold_max = 1.5313463
den_err = 3.7572296e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5313241
Pold_max = 1.5313428
den_err = 3.4487186e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5313221
Pold_max = 1.5313395
den_err = 3.1659117e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5313203
Pold_max = 1.5313364
den_err = 2.9066207e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5313186
Pold_max = 1.5313335
den_err = 2.6688496e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5313170
Pold_max = 1.5313309
den_err = 2.4507771e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5313156
Pold_max = 1.5313284
den_err = 2.2507405e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5313142
Pold_max = 1.5313262
den_err = 2.0672215e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5313130
Pold_max = 1.5313240
den_err = 1.8988329e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5313119
Pold_max = 1.5313221
den_err = 1.7443070e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5313108
Pold_max = 1.5313203
den_err = 1.6024847e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5313099
Pold_max = 1.5313186
den_err = 1.4723061e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5313090
Pold_max = 1.5313170
den_err = 1.3528018e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5313082
Pold_max = 1.5313156
den_err = 1.2430846e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5313074
Pold_max = 1.5313143
den_err = 1.1423426e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5313067
Pold_max = 1.5313131
den_err = 1.0498325e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5313061
Pold_max = 1.5313119
den_err = 9.6487353e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8950000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.7440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.69427
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.4480000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -509.03911
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3700000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.457
actual force: n=  0 MOL[i].f[n]=  0.0201436418242
all forces: n= 

s=  0 force(s,n)=  (0.0201436418242-0j)
s=  1 force(s,n)=  (0.024630920878-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0324104061686
all forces: n= 

s=  0 force(s,n)=  (-0.0324104061686-0j)
s=  1 force(s,n)=  (-0.0210411263866-0j)
actual force: n=  2 MOL[i].f[n]=  0.0131910728922
all forces: n= 

s=  0 force(s,n)=  (0.0131910728922-0j)
s=  1 force(s,n)=  (0.0217839348037-0j)
actual force: n=  3 MOL[i].f[n]=  0.122087235224
all forces: n= 

s=  0 force(s,n)=  (0.122087235224-0j)
s=  1 force(s,n)=  (0.110474057646-0j)
actual force: n=  4 MOL[i].f[n]=  0.0645005865349
all forces: n= 

s=  0 force(s,n)=  (0.0645005865349-0j)
s=  1 force(s,n)=  (0.0621973105862-0j)
actual force: n=  5 MOL[i].f[n]=  0.0502696234452
all forces: n= 

s=  0 force(s,n)=  (0.0502696234452-0j)
s=  1 force(s,n)=  (0.0426269997195-0j)
actual force: n=  6 MOL[i].f[n]=  0.0308342764669
all forces: n= 

s=  0 force(s,n)=  (0.0308342764669-0j)
s=  1 force(s,n)=  (0.0179937553935-0j)
actual force: n=  7 MOL[i].f[n]=  0.0107791916597
all forces: n= 

s=  0 force(s,n)=  (0.0107791916597-0j)
s=  1 force(s,n)=  (0.0115476915701-0j)
actual force: n=  8 MOL[i].f[n]=  -0.12197891725
all forces: n= 

s=  0 force(s,n)=  (-0.12197891725-0j)
s=  1 force(s,n)=  (-0.0782357635521-0j)
actual force: n=  9 MOL[i].f[n]=  0.00182179641713
all forces: n= 

s=  0 force(s,n)=  (0.00182179641713-0j)
s=  1 force(s,n)=  (-0.0089745334364-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0268613251465
all forces: n= 

s=  0 force(s,n)=  (-0.0268613251465-0j)
s=  1 force(s,n)=  (-0.0348818780101-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0794031413209
all forces: n= 

s=  0 force(s,n)=  (-0.0794031413209-0j)
s=  1 force(s,n)=  (-0.0978667412939-0j)
actual force: n=  12 MOL[i].f[n]=  -0.192724007143
all forces: n= 

s=  0 force(s,n)=  (-0.192724007143-0j)
s=  1 force(s,n)=  (-0.185155833871-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0428829739362
all forces: n= 

s=  0 force(s,n)=  (-0.0428829739362-0j)
s=  1 force(s,n)=  (-0.0382864819953-0j)
actual force: n=  14 MOL[i].f[n]=  0.0839554573857
all forces: n= 

s=  0 force(s,n)=  (0.0839554573857-0j)
s=  1 force(s,n)=  (0.0842456814055-0j)
actual force: n=  15 MOL[i].f[n]=  0.126442502064
all forces: n= 

s=  0 force(s,n)=  (0.126442502064-0j)
s=  1 force(s,n)=  (0.120333912416-0j)
actual force: n=  16 MOL[i].f[n]=  0.100705388032
all forces: n= 

s=  0 force(s,n)=  (0.100705388032-0j)
s=  1 force(s,n)=  (0.0919753484928-0j)
actual force: n=  17 MOL[i].f[n]=  0.0766526535349
all forces: n= 

s=  0 force(s,n)=  (0.0766526535349-0j)
s=  1 force(s,n)=  (0.0600412266444-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0973278605887
all forces: n= 

s=  0 force(s,n)=  (-0.0973278605887-0j)
s=  1 force(s,n)=  (-0.0956802411182-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0376921748093
all forces: n= 

s=  0 force(s,n)=  (-0.0376921748093-0j)
s=  1 force(s,n)=  (-0.0405123915916-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0319971819077
all forces: n= 

s=  0 force(s,n)=  (-0.0319971819077-0j)
s=  1 force(s,n)=  (-0.0300371277305-0j)
actual force: n=  21 MOL[i].f[n]=  -0.030104247848
all forces: n= 

s=  0 force(s,n)=  (-0.030104247848-0j)
s=  1 force(s,n)=  (-0.0342894304707-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0617595877536
all forces: n= 

s=  0 force(s,n)=  (-0.0617595877536-0j)
s=  1 force(s,n)=  (-0.0619795737168-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0835416050047
all forces: n= 

s=  0 force(s,n)=  (-0.0835416050047-0j)
s=  1 force(s,n)=  (-0.0820092720338-0j)
actual force: n=  24 MOL[i].f[n]=  0.0608838783739
all forces: n= 

s=  0 force(s,n)=  (0.0608838783739-0j)
s=  1 force(s,n)=  (0.0607820790559-0j)
actual force: n=  25 MOL[i].f[n]=  0.00125920840447
all forces: n= 

s=  0 force(s,n)=  (0.00125920840447-0j)
s=  1 force(s,n)=  (0.00381006012606-0j)
actual force: n=  26 MOL[i].f[n]=  0.00110864246999
all forces: n= 

s=  0 force(s,n)=  (0.00110864246999-0j)
s=  1 force(s,n)=  (0.00148073309776-0j)
actual force: n=  27 MOL[i].f[n]=  0.010755560337
all forces: n= 

s=  0 force(s,n)=  (0.010755560337-0j)
s=  1 force(s,n)=  (0.0104325732709-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0012913341093
all forces: n= 

s=  0 force(s,n)=  (-0.0012913341093-0j)
s=  1 force(s,n)=  (-0.00296355877979-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0113298193572
all forces: n= 

s=  0 force(s,n)=  (-0.0113298193572-0j)
s=  1 force(s,n)=  (-0.0100620671494-0j)
actual force: n=  30 MOL[i].f[n]=  0.0126978548893
all forces: n= 

s=  0 force(s,n)=  (0.0126978548893-0j)
s=  1 force(s,n)=  (0.0131109159622-0j)
actual force: n=  31 MOL[i].f[n]=  0.010713610234
all forces: n= 

s=  0 force(s,n)=  (0.010713610234-0j)
s=  1 force(s,n)=  (0.0103935887158-0j)
actual force: n=  32 MOL[i].f[n]=  0.00119051816516
all forces: n= 

s=  0 force(s,n)=  (0.00119051816516-0j)
s=  1 force(s,n)=  (0.00142064900736-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0436301250284
all forces: n= 

s=  0 force(s,n)=  (-0.0436301250284-0j)
s=  1 force(s,n)=  (0.0463446716448-0j)
actual force: n=  34 MOL[i].f[n]=  0.14996994601
all forces: n= 

s=  0 force(s,n)=  (0.14996994601-0j)
s=  1 force(s,n)=  (0.152747938564-0j)
actual force: n=  35 MOL[i].f[n]=  0.0550571204081
all forces: n= 

s=  0 force(s,n)=  (0.0550571204081-0j)
s=  1 force(s,n)=  (0.101960992645-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0062217989165
all forces: n= 

s=  0 force(s,n)=  (-0.0062217989165-0j)
s=  1 force(s,n)=  (-0.0177258614481-0j)
actual force: n=  37 MOL[i].f[n]=  -0.147160170128
all forces: n= 

s=  0 force(s,n)=  (-0.147160170128-0j)
s=  1 force(s,n)=  (-0.141472486534-0j)
actual force: n=  38 MOL[i].f[n]=  0.0150051392387
all forces: n= 

s=  0 force(s,n)=  (0.0150051392387-0j)
s=  1 force(s,n)=  (0.0106391576237-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0954363388427
all forces: n= 

s=  0 force(s,n)=  (-0.0954363388427-0j)
s=  1 force(s,n)=  (-0.188228065719-0j)
actual force: n=  40 MOL[i].f[n]=  0.0898223970424
all forces: n= 

s=  0 force(s,n)=  (0.0898223970424-0j)
s=  1 force(s,n)=  (0.0860372275654-0j)
actual force: n=  41 MOL[i].f[n]=  0.0618378022412
all forces: n= 

s=  0 force(s,n)=  (0.0618378022412-0j)
s=  1 force(s,n)=  (0.0234650599675-0j)
actual force: n=  42 MOL[i].f[n]=  0.0313312969481
all forces: n= 

s=  0 force(s,n)=  (0.0313312969481-0j)
s=  1 force(s,n)=  (0.0448646953009-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0884950159336
all forces: n= 

s=  0 force(s,n)=  (-0.0884950159336-0j)
s=  1 force(s,n)=  (-0.0863533298228-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0181770111593
all forces: n= 

s=  0 force(s,n)=  (-0.0181770111593-0j)
s=  1 force(s,n)=  (-0.00464878170355-0j)
actual force: n=  45 MOL[i].f[n]=  0.128694852201
all forces: n= 

s=  0 force(s,n)=  (0.128694852201-0j)
s=  1 force(s,n)=  (0.116098476989-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0182309443493
all forces: n= 

s=  0 force(s,n)=  (-0.0182309443493-0j)
s=  1 force(s,n)=  (-0.0215031637343-0j)
actual force: n=  47 MOL[i].f[n]=  0.0291061457342
all forces: n= 

s=  0 force(s,n)=  (0.0291061457342-0j)
s=  1 force(s,n)=  (-0.0303435567007-0j)
actual force: n=  48 MOL[i].f[n]=  -0.108704779302
all forces: n= 

s=  0 force(s,n)=  (-0.108704779302-0j)
s=  1 force(s,n)=  (-0.0570983612694-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0152768088262
all forces: n= 

s=  0 force(s,n)=  (-0.0152768088262-0j)
s=  1 force(s,n)=  (-0.0135639719553-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0250460572718
all forces: n= 

s=  0 force(s,n)=  (-0.0250460572718-0j)
s=  1 force(s,n)=  (-0.0590783171262-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0883513640823
all forces: n= 

s=  0 force(s,n)=  (-0.0883513640823-0j)
s=  1 force(s,n)=  (-0.0340497027435-0j)
actual force: n=  52 MOL[i].f[n]=  0.0743033512294
all forces: n= 

s=  0 force(s,n)=  (0.0743033512294-0j)
s=  1 force(s,n)=  (0.0502687024646-0j)
actual force: n=  53 MOL[i].f[n]=  0.168204349928
all forces: n= 

s=  0 force(s,n)=  (0.168204349928-0j)
s=  1 force(s,n)=  (0.173120044575-0j)
actual force: n=  54 MOL[i].f[n]=  0.002072869991
all forces: n= 

s=  0 force(s,n)=  (0.002072869991-0j)
s=  1 force(s,n)=  (-0.0497007580744-0j)
actual force: n=  55 MOL[i].f[n]=  -0.038611637684
all forces: n= 

s=  0 force(s,n)=  (-0.038611637684-0j)
s=  1 force(s,n)=  (-0.0244814149204-0j)
actual force: n=  56 MOL[i].f[n]=  0.0151791818286
all forces: n= 

s=  0 force(s,n)=  (0.0151791818286-0j)
s=  1 force(s,n)=  (0.031363670712-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00738429385212
all forces: n= 

s=  0 force(s,n)=  (-0.00738429385212-0j)
s=  1 force(s,n)=  (-0.00218167621042-0j)
actual force: n=  58 MOL[i].f[n]=  0.032102544178
all forces: n= 

s=  0 force(s,n)=  (0.032102544178-0j)
s=  1 force(s,n)=  (0.0285728760456-0j)
actual force: n=  59 MOL[i].f[n]=  0.0323104782117
all forces: n= 

s=  0 force(s,n)=  (0.0323104782117-0j)
s=  1 force(s,n)=  (0.0311774064166-0j)
actual force: n=  60 MOL[i].f[n]=  0.12395279814
all forces: n= 

s=  0 force(s,n)=  (0.12395279814-0j)
s=  1 force(s,n)=  (0.0920142237499-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0871834309283
all forces: n= 

s=  0 force(s,n)=  (-0.0871834309283-0j)
s=  1 force(s,n)=  (-0.0669336995354-0j)
actual force: n=  62 MOL[i].f[n]=  -0.151880138842
all forces: n= 

s=  0 force(s,n)=  (-0.151880138842-0j)
s=  1 force(s,n)=  (-0.123063795597-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0449214671924
all forces: n= 

s=  0 force(s,n)=  (-0.0449214671924-0j)
s=  1 force(s,n)=  (-0.043571849685-0j)
actual force: n=  64 MOL[i].f[n]=  0.0133997403727
all forces: n= 

s=  0 force(s,n)=  (0.0133997403727-0j)
s=  1 force(s,n)=  (0.0157641848928-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0247773539518
all forces: n= 

s=  0 force(s,n)=  (-0.0247773539518-0j)
s=  1 force(s,n)=  (-0.0256850870592-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0396096624891
all forces: n= 

s=  0 force(s,n)=  (-0.0396096624891-0j)
s=  1 force(s,n)=  (-0.0236605518673-0j)
actual force: n=  67 MOL[i].f[n]=  0.0041570240299
all forces: n= 

s=  0 force(s,n)=  (0.0041570240299-0j)
s=  1 force(s,n)=  (-0.00377285695713-0j)
actual force: n=  68 MOL[i].f[n]=  -0.031532869861
all forces: n= 

s=  0 force(s,n)=  (-0.031532869861-0j)
s=  1 force(s,n)=  (-0.0189555961866-0j)
actual force: n=  69 MOL[i].f[n]=  0.0934977131252
all forces: n= 

s=  0 force(s,n)=  (0.0934977131252-0j)
s=  1 force(s,n)=  (0.0928923264024-0j)
actual force: n=  70 MOL[i].f[n]=  0.0332669078431
all forces: n= 

s=  0 force(s,n)=  (0.0332669078431-0j)
s=  1 force(s,n)=  (0.033116299685-0j)
actual force: n=  71 MOL[i].f[n]=  0.0348305504338
all forces: n= 

s=  0 force(s,n)=  (0.0348305504338-0j)
s=  1 force(s,n)=  (0.0348957733166-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0213279376169
all forces: n= 

s=  0 force(s,n)=  (-0.0213279376169-0j)
s=  1 force(s,n)=  (-0.0203758264764-0j)
actual force: n=  73 MOL[i].f[n]=  0.00541059997218
all forces: n= 

s=  0 force(s,n)=  (0.00541059997218-0j)
s=  1 force(s,n)=  (0.00680564580419-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0240510944041
all forces: n= 

s=  0 force(s,n)=  (-0.0240510944041-0j)
s=  1 force(s,n)=  (-0.0244743267564-0j)
actual force: n=  75 MOL[i].f[n]=  0.0105276069008
all forces: n= 

s=  0 force(s,n)=  (0.0105276069008-0j)
s=  1 force(s,n)=  (0.0107200836807-0j)
actual force: n=  76 MOL[i].f[n]=  0.00746531423015
all forces: n= 

s=  0 force(s,n)=  (0.00746531423015-0j)
s=  1 force(s,n)=  (0.0045090594274-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0341835455862
all forces: n= 

s=  0 force(s,n)=  (-0.0341835455862-0j)
s=  1 force(s,n)=  (-0.0337608970453-0j)
half  4.93079934045 -3.44508421052 0.122087235224 -113.515604648
end  4.93079934045 -2.22421185828 0.122087235224 0.167084895634
Hopping probability matrix = 

    -0.40486628      1.4048663
     0.15061479     0.84938521
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.93079934045 -4.5880706618 0.122087235224
n= 0 D(0,1,n)=  -6.11896741109
n= 1 D(0,1,n)=  9.7185528823
n= 2 D(0,1,n)=  3.30216644091
n= 3 D(0,1,n)=  7.26267824262
n= 4 D(0,1,n)=  -5.34396466806
n= 5 D(0,1,n)=  -2.37398693107
n= 6 D(0,1,n)=  2.77986367136
n= 7 D(0,1,n)=  -23.8061035794
n= 8 D(0,1,n)=  -2.74737013713
n= 9 D(0,1,n)=  -11.4424654021
n= 10 D(0,1,n)=  23.1019256335
n= 11 D(0,1,n)=  -3.23244352318
n= 12 D(0,1,n)=  0.0112677466065
n= 13 D(0,1,n)=  13.4904359957
n= 14 D(0,1,n)=  14.450891046
n= 15 D(0,1,n)=  18.8398183849
n= 16 D(0,1,n)=  -18.2995428205
n= 17 D(0,1,n)=  -4.93627696634
n= 18 D(0,1,n)=  -12.3093640271
n= 19 D(0,1,n)=  -4.17852840481
n= 20 D(0,1,n)=  -3.50781002731
n= 21 D(0,1,n)=  1.52263628683
n= 22 D(0,1,n)=  3.21414172953
n= 23 D(0,1,n)=  -0.29449883743
n= 24 D(0,1,n)=  6.0260069437
n= 25 D(0,1,n)=  3.20237009739
n= 26 D(0,1,n)=  0.0309132376337
n= 27 D(0,1,n)=  -2.38821152445
n= 28 D(0,1,n)=  -0.592807109873
n= 29 D(0,1,n)=  -0.970667074567
n= 30 D(0,1,n)=  -2.04606257833
n= 31 D(0,1,n)=  0.366599465184
n= 32 D(0,1,n)=  2.04537859479
n= 33 D(0,1,n)=  -3.19255404595
n= 34 D(0,1,n)=  6.70205567354
n= 35 D(0,1,n)=  -28.9410999791
n= 36 D(0,1,n)=  -0.106318244185
n= 37 D(0,1,n)=  5.21757896628
n= 38 D(0,1,n)=  -4.54656711952
n= 39 D(0,1,n)=  1.49940926862
n= 40 D(0,1,n)=  -10.9824981376
n= 41 D(0,1,n)=  3.38236809921
n= 42 D(0,1,n)=  1.84566296979
n= 43 D(0,1,n)=  -1.30542910857
n= 44 D(0,1,n)=  -0.530171333047
n= 45 D(0,1,n)=  0.857877422972
n= 46 D(0,1,n)=  1.86524533686
n= 47 D(0,1,n)=  18.6099576966
n= 48 D(0,1,n)=  10.3322899107
n= 49 D(0,1,n)=  14.796306311
n= 50 D(0,1,n)=  -5.01981612375
n= 51 D(0,1,n)=  -5.55359498479
n= 52 D(0,1,n)=  4.56785726035
n= 53 D(0,1,n)=  6.95374524525
n= 54 D(0,1,n)=  5.69739079665
n= 55 D(0,1,n)=  -2.87576081722
n= 56 D(0,1,n)=  5.64697138899
n= 57 D(0,1,n)=  -10.0991742131
n= 58 D(0,1,n)=  -6.8743013162
n= 59 D(0,1,n)=  7.26473948683
n= 60 D(0,1,n)=  11.3552757206
n= 61 D(0,1,n)=  1.40275620181
n= 62 D(0,1,n)=  -7.12901476661
n= 63 D(0,1,n)=  0.391792536054
n= 64 D(0,1,n)=  -0.243105280615
n= 65 D(0,1,n)=  0.248454827023
n= 66 D(0,1,n)=  -26.6425997058
n= 67 D(0,1,n)=  -15.2675926102
n= 68 D(0,1,n)=  0.445159344379
n= 69 D(0,1,n)=  12.2254050306
n= 70 D(0,1,n)=  3.76876088353
n= 71 D(0,1,n)=  3.10693517475
n= 72 D(0,1,n)=  -0.331653579888
n= 73 D(0,1,n)=  -1.46921648987
n= 74 D(0,1,n)=  -1.17279923609
n= 75 D(0,1,n)=  -0.416409215158
n= 76 D(0,1,n)=  -0.175736094018
n= 77 D(0,1,n)=  -0.0851585272731
v=  [0.00036876249801782719, 0.00045323175088959742, -0.00060412138817856373, -0.00015379305697044512, 0.00021366044343607915, 0.00094381774761124299, -0.00014559282490291624, 0.00016012703889569884, 0.00020061839960448501, 5.1933016746644868e-05, -0.000928310795936965, -0.00031903731345608876, -0.00060938485069539112, -0.00050347120851965306, -0.00084301550269512285, 0.00027026918892217398, -0.00029472623257355491, 0.00078161571240281419, -0.0013435459322528483, 0.0014324934898886019, -0.0021526493078103223, 6.7416225627803502e-05, 0.00015913239049087817, -0.0019177700726277296, 0.0018308975657072184, -0.00014468215108097191, -0.0005418054033044813, -2.0285076011257774e-05, -2.2676572771304159e-05, 0.00058977440247941638, 0.00091612997894039577, 0.00016616829222296155, -0.00023103284762984532, -0.00038551759226233535, 0.0001469575133321731, 0.00058002207694804833, -0.0028392181857373236, -0.00082815148003327372, 0.00035356099973701778, 0.00059177804480995257, 0.00016651888002468539, 0.00050981040751435719, -0.0016454507101848407, 0.0028074689016637446, -0.00040153229606540057, -0.00068634779350365668, 0.00014772109552055039, -0.00019746655219561682, 9.1235475852226468e-05, 0.00024326982838369847, -0.00061464388956802873, 0.00058874331301713659, 0.00011960267954496252, -0.00074405405594363955, -0.00037338083128732726, -0.00034943350511802723, -0.00018076738289607287, 0.00097078968859816634, 0.0013242555186440722, -0.0006602417957298737, 0.00084840002159065095, -0.00059885874506705923, 0.00074245162312552035, -0.0029594065534695535, 6.6143045498707592e-05, -0.00032754512166885809, -1.4695718797883548e-07, 0.00062607268933877582, -0.00014269982429493091, -0.00075714839778953072, 0.0003687921369984446, -0.00050043675995520547, 0.00045987199166593951, -0.0021473238571856033, 0.0011654783955351092, -0.00053361694822868426, 0.00093593549893867254, 0.0011252438309444961]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999797
Pold_max = 1.9999244
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999999
Pold_max = 1.9999244
den_err = 1.9995059
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999869
Pold_max = 1.9999797
den_err = 1.9999359
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999431
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999868
Pold_max = 1.9999869
den_err = 1.9999394
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999393
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999868
Pold_max = 1.9999868
den_err = 1.9999392
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999586
Pold_max = 1.9999999
den_err = 0.39998785
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998008
Pold_max = 1.7184745
den_err = 0.31998463
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6410171
Pold_max = 1.5751460
den_err = 0.25595612
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5740327
Pold_max = 1.4412449
den_err = 0.16254491
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5547319
Pold_max = 1.3652790
den_err = 0.14091775
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5444305
Pold_max = 1.3302486
den_err = 0.11587614
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5383011
Pold_max = 1.3751453
den_err = 0.094147449
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5345126
Pold_max = 1.4090023
den_err = 0.076073928
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5321390
Pold_max = 1.4348621
den_err = 0.061300679
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5306520
Pold_max = 1.4547922
den_err = 0.049326222
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5297310
Pold_max = 1.4702616
den_err = 0.039662518
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5291743
Pold_max = 1.4823396
den_err = 0.031881918
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5288521
Pold_max = 1.4918179
den_err = 0.025625458
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5286797
Pold_max = 1.4992892
den_err = 0.020597974
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5286013
Pold_max = 1.5052018
den_err = 0.016559365
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5285804
Pold_max = 1.5098974
den_err = 0.013315475
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5285927
Pold_max = 1.5136382
den_err = 0.010709842
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5286227
Pold_max = 1.5166266
den_err = 0.0086166288
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5286602
Pold_max = 1.5190198
den_err = 0.0069347487
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5286991
Pold_max = 1.5209404
den_err = 0.0055830540
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5287356
Pold_max = 1.5224844
den_err = 0.0044964271
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5287676
Pold_max = 1.5237273
den_err = 0.0036226239
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5287942
Pold_max = 1.5247290
den_err = 0.0029197304
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5288151
Pold_max = 1.5255367
den_err = 0.0023541193
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5288304
Pold_max = 1.5261882
den_err = 0.0018988086
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5288406
Pold_max = 1.5267136
den_err = 0.0015760898
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5288462
Pold_max = 1.5271369
den_err = 0.0014149918
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5288478
Pold_max = 1.5274777
den_err = 0.0012720687
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5288461
Pold_max = 1.5277514
den_err = 0.0011451252
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5288415
Pold_max = 1.5279707
den_err = 0.0010322200
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5288346
Pold_max = 1.5281458
den_err = 0.00093164804
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5288258
Pold_max = 1.5282849
den_err = 0.00084191785
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5288157
Pold_max = 1.5283948
den_err = 0.00076172851
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5288046
Pold_max = 1.5284810
den_err = 0.00068994691
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5287927
Pold_max = 1.5285480
den_err = 0.00062558660
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5287804
Pold_max = 1.5285993
den_err = 0.00056778858
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5287678
Pold_max = 1.5286380
den_err = 0.00051580429
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5287552
Pold_max = 1.5286665
den_err = 0.00046898055
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5287426
Pold_max = 1.5286867
den_err = 0.00042674651
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5287302
Pold_max = 1.5287004
den_err = 0.00038860241
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5287182
Pold_max = 1.5287088
den_err = 0.00035410977
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5287065
Pold_max = 1.5287131
den_err = 0.00032288313
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5286952
Pold_max = 1.5287141
den_err = 0.00029458284
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5286843
Pold_max = 1.5287126
den_err = 0.00026890901
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5286740
Pold_max = 1.5287091
den_err = 0.00024559621
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5286641
Pold_max = 1.5287042
den_err = 0.00022440904
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5286548
Pold_max = 1.5286981
den_err = 0.00020513827
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5286459
Pold_max = 1.5286913
den_err = 0.00018759754
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5286375
Pold_max = 1.5286840
den_err = 0.00017162057
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5286296
Pold_max = 1.5286764
den_err = 0.00015705867
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5286222
Pold_max = 1.5286686
den_err = 0.00014377867
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5286153
Pold_max = 1.5286608
den_err = 0.00013166109
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5286087
Pold_max = 1.5286531
den_err = 0.00012059857
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5286026
Pold_max = 1.5286455
den_err = 0.00011049447
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5285969
Pold_max = 1.5286382
den_err = 0.00010126172
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5285916
Pold_max = 1.5286311
den_err = 9.2821728e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5285866
Pold_max = 1.5286242
den_err = 8.5103497e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5285820
Pold_max = 1.5286177
den_err = 7.8042804e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5285777
Pold_max = 1.5286115
den_err = 7.1581496e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5285736
Pold_max = 1.5286056
den_err = 6.5666863e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5285699
Pold_max = 1.5286000
den_err = 6.0251088e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5285664
Pold_max = 1.5285947
den_err = 5.5290751e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5285632
Pold_max = 1.5285898
den_err = 5.0746400e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5285602
Pold_max = 1.5285851
den_err = 4.6582154e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5285575
Pold_max = 1.5285807
den_err = 4.2765365e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5285549
Pold_max = 1.5285766
den_err = 3.9266302e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5285525
Pold_max = 1.5285728
den_err = 3.6057878e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5285503
Pold_max = 1.5285692
den_err = 3.3115400e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5285483
Pold_max = 1.5285659
den_err = 3.0416346e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5285464
Pold_max = 1.5285628
den_err = 2.7940161e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5285446
Pold_max = 1.5285599
den_err = 2.5668083e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5285430
Pold_max = 1.5285572
den_err = 2.3582974e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5285415
Pold_max = 1.5285546
den_err = 2.1669177e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5285401
Pold_max = 1.5285523
den_err = 1.9912378e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5285388
Pold_max = 1.5285502
den_err = 1.8299491e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5285376
Pold_max = 1.5285481
den_err = 1.6818547e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5285365
Pold_max = 1.5285463
den_err = 1.5458594e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5285355
Pold_max = 1.5285446
den_err = 1.4209609e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5285346
Pold_max = 1.5285430
den_err = 1.3062417e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5285337
Pold_max = 1.5285415
den_err = 1.2008616e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5285329
Pold_max = 1.5285401
den_err = 1.1040511e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5285322
Pold_max = 1.5285388
den_err = 1.0151052e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5285315
Pold_max = 1.5285376
den_err = 9.3337780e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8640000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.7760000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.59285
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Excited states energies and forces, time = 3.3370000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -508.94256
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3710000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.348
actual force: n=  0 MOL[i].f[n]=  -0.00761040565918
all forces: n= 

s=  0 force(s,n)=  (-0.00761040565918-0j)
s=  1 force(s,n)=  (-0.00799482601515-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0359744183985
all forces: n= 

s=  0 force(s,n)=  (-0.0359744183985-0j)
s=  1 force(s,n)=  (-0.0347678809309-0j)
actual force: n=  2 MOL[i].f[n]=  0.0312647306375
all forces: n= 

s=  0 force(s,n)=  (0.0312647306375-0j)
s=  1 force(s,n)=  (0.033715072458-0j)
actual force: n=  3 MOL[i].f[n]=  0.127324466168
all forces: n= 

s=  0 force(s,n)=  (0.127324466168-0j)
s=  1 force(s,n)=  (0.122032654761-0j)
actual force: n=  4 MOL[i].f[n]=  0.0531207040664
all forces: n= 

s=  0 force(s,n)=  (0.0531207040664-0j)
s=  1 force(s,n)=  (0.0509891354319-0j)
actual force: n=  5 MOL[i].f[n]=  0.0146653094588
all forces: n= 

s=  0 force(s,n)=  (0.0146653094588-0j)
s=  1 force(s,n)=  (0.00463199453775-0j)
actual force: n=  6 MOL[i].f[n]=  0.0263386637668
all forces: n= 

s=  0 force(s,n)=  (0.0263386637668-0j)
s=  1 force(s,n)=  (0.00515910393778-0j)
actual force: n=  7 MOL[i].f[n]=  0.00795880669503
all forces: n= 

s=  0 force(s,n)=  (0.00795880669503-0j)
s=  1 force(s,n)=  (0.00519050728859-0j)
actual force: n=  8 MOL[i].f[n]=  -0.127585341843
all forces: n= 

s=  0 force(s,n)=  (-0.127585341843-0j)
s=  1 force(s,n)=  (-0.103759681527-0j)
actual force: n=  9 MOL[i].f[n]=  0.0268749665897
all forces: n= 

s=  0 force(s,n)=  (0.0268749665897-0j)
s=  1 force(s,n)=  (0.0240972909497-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0128855790215
all forces: n= 

s=  0 force(s,n)=  (-0.0128855790215-0j)
s=  1 force(s,n)=  (-0.0118888178086-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0685402190997
all forces: n= 

s=  0 force(s,n)=  (-0.0685402190997-0j)
s=  1 force(s,n)=  (-0.0744905770607-0j)
actual force: n=  12 MOL[i].f[n]=  -0.162558046029
all forces: n= 

s=  0 force(s,n)=  (-0.162558046029-0j)
s=  1 force(s,n)=  (-0.159290614728-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0241704431529
all forces: n= 

s=  0 force(s,n)=  (-0.0241704431529-0j)
s=  1 force(s,n)=  (-0.0214704597628-0j)
actual force: n=  14 MOL[i].f[n]=  0.109720284034
all forces: n= 

s=  0 force(s,n)=  (0.109720284034-0j)
s=  1 force(s,n)=  (0.112243869226-0j)
actual force: n=  15 MOL[i].f[n]=  0.114007667932
all forces: n= 

s=  0 force(s,n)=  (0.114007667932-0j)
s=  1 force(s,n)=  (0.112309116479-0j)
actual force: n=  16 MOL[i].f[n]=  0.0901501781997
all forces: n= 

s=  0 force(s,n)=  (0.0901501781997-0j)
s=  1 force(s,n)=  (0.0899285314354-0j)
actual force: n=  17 MOL[i].f[n]=  0.0582888227554
all forces: n= 

s=  0 force(s,n)=  (0.0582888227554-0j)
s=  1 force(s,n)=  (0.0527825379369-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0849635862919
all forces: n= 

s=  0 force(s,n)=  (-0.0849635862919-0j)
s=  1 force(s,n)=  (-0.0842278195656-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0343821027065
all forces: n= 

s=  0 force(s,n)=  (-0.0343821027065-0j)
s=  1 force(s,n)=  (-0.0361601190033-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0274995939636
all forces: n= 

s=  0 force(s,n)=  (-0.0274995939636-0j)
s=  1 force(s,n)=  (-0.0262474532917-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0265570155041
all forces: n= 

s=  0 force(s,n)=  (-0.0265570155041-0j)
s=  1 force(s,n)=  (-0.03081332175-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0520241172945
all forces: n= 

s=  0 force(s,n)=  (-0.0520241172945-0j)
s=  1 force(s,n)=  (-0.0522183709924-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0667655626234
all forces: n= 

s=  0 force(s,n)=  (-0.0667655626234-0j)
s=  1 force(s,n)=  (-0.0657357735175-0j)
actual force: n=  24 MOL[i].f[n]=  0.0387005203909
all forces: n= 

s=  0 force(s,n)=  (0.0387005203909-0j)
s=  1 force(s,n)=  (0.0394071955247-0j)
actual force: n=  25 MOL[i].f[n]=  -0.00475893862022
all forces: n= 

s=  0 force(s,n)=  (-0.00475893862022-0j)
s=  1 force(s,n)=  (-0.00305638812963-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0002231648343
all forces: n= 

s=  0 force(s,n)=  (-0.0002231648343-0j)
s=  1 force(s,n)=  (0.000601161855483-0j)
actual force: n=  27 MOL[i].f[n]=  0.00179772050072
all forces: n= 

s=  0 force(s,n)=  (0.00179772050072-0j)
s=  1 force(s,n)=  (0.0015525248325-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0122197085011
all forces: n= 

s=  0 force(s,n)=  (-0.0122197085011-0j)
s=  1 force(s,n)=  (-0.0137983661571-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0295833242459
all forces: n= 

s=  0 force(s,n)=  (-0.0295833242459-0j)
s=  1 force(s,n)=  (-0.0281845396105-0j)
actual force: n=  30 MOL[i].f[n]=  0.00298596028785
all forces: n= 

s=  0 force(s,n)=  (0.00298596028785-0j)
s=  1 force(s,n)=  (0.00307392378616-0j)
actual force: n=  31 MOL[i].f[n]=  0.0128195601738
all forces: n= 

s=  0 force(s,n)=  (0.0128195601738-0j)
s=  1 force(s,n)=  (0.0129282423623-0j)
actual force: n=  32 MOL[i].f[n]=  0.0128248450048
all forces: n= 

s=  0 force(s,n)=  (0.0128248450048-0j)
s=  1 force(s,n)=  (0.0130462158951-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0351139211748
all forces: n= 

s=  0 force(s,n)=  (-0.0351139211748-0j)
s=  1 force(s,n)=  (0.0543478778308-0j)
actual force: n=  34 MOL[i].f[n]=  0.141607987139
all forces: n= 

s=  0 force(s,n)=  (0.141607987139-0j)
s=  1 force(s,n)=  (0.147344446257-0j)
actual force: n=  35 MOL[i].f[n]=  0.0513282872956
all forces: n= 

s=  0 force(s,n)=  (0.0513282872956-0j)
s=  1 force(s,n)=  (0.103505968547-0j)
actual force: n=  36 MOL[i].f[n]=  -0.00220810324778
all forces: n= 

s=  0 force(s,n)=  (-0.00220810324778-0j)
s=  1 force(s,n)=  (-0.0133122658093-0j)
actual force: n=  37 MOL[i].f[n]=  -0.141928839204
all forces: n= 

s=  0 force(s,n)=  (-0.141928839204-0j)
s=  1 force(s,n)=  (-0.140174533703-0j)
actual force: n=  38 MOL[i].f[n]=  0.0153099032901
all forces: n= 

s=  0 force(s,n)=  (0.0153099032901-0j)
s=  1 force(s,n)=  (0.00955074201634-0j)
actual force: n=  39 MOL[i].f[n]=  -0.120672685896
all forces: n= 

s=  0 force(s,n)=  (-0.120672685896-0j)
s=  1 force(s,n)=  (-0.215634544472-0j)
actual force: n=  40 MOL[i].f[n]=  0.162195271023
all forces: n= 

s=  0 force(s,n)=  (0.162195271023-0j)
s=  1 force(s,n)=  (0.157677625504-0j)
actual force: n=  41 MOL[i].f[n]=  0.0503703263856
all forces: n= 

s=  0 force(s,n)=  (0.0503703263856-0j)
s=  1 force(s,n)=  (0.0116781433104-0j)
actual force: n=  42 MOL[i].f[n]=  0.048199284432
all forces: n= 

s=  0 force(s,n)=  (0.048199284432-0j)
s=  1 force(s,n)=  (0.0615161181947-0j)
actual force: n=  43 MOL[i].f[n]=  -0.161530553392
all forces: n= 

s=  0 force(s,n)=  (-0.161530553392-0j)
s=  1 force(s,n)=  (-0.1598228667-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0115162162142
all forces: n= 

s=  0 force(s,n)=  (-0.0115162162142-0j)
s=  1 force(s,n)=  (0.00379538482205-0j)
actual force: n=  45 MOL[i].f[n]=  0.149997664947
all forces: n= 

s=  0 force(s,n)=  (0.149997664947-0j)
s=  1 force(s,n)=  (0.129753248783-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0123458810439
all forces: n= 

s=  0 force(s,n)=  (-0.0123458810439-0j)
s=  1 force(s,n)=  (-0.0184551460033-0j)
actual force: n=  47 MOL[i].f[n]=  0.0264780280131
all forces: n= 

s=  0 force(s,n)=  (0.0264780280131-0j)
s=  1 force(s,n)=  (-0.0338788043992-0j)
actual force: n=  48 MOL[i].f[n]=  -0.129664784254
all forces: n= 

s=  0 force(s,n)=  (-0.129664784254-0j)
s=  1 force(s,n)=  (-0.0602046676217-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0157033449314
all forces: n= 

s=  0 force(s,n)=  (-0.0157033449314-0j)
s=  1 force(s,n)=  (-0.0146500990664-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0133250247321
all forces: n= 

s=  0 force(s,n)=  (-0.0133250247321-0j)
s=  1 force(s,n)=  (-0.0640204529967-0j)
actual force: n=  51 MOL[i].f[n]=  -0.134529657796
all forces: n= 

s=  0 force(s,n)=  (-0.134529657796-0j)
s=  1 force(s,n)=  (-0.0643199892368-0j)
actual force: n=  52 MOL[i].f[n]=  0.0770191651593
all forces: n= 

s=  0 force(s,n)=  (0.0770191651593-0j)
s=  1 force(s,n)=  (0.0499586794085-0j)
actual force: n=  53 MOL[i].f[n]=  0.17619442593
all forces: n= 

s=  0 force(s,n)=  (0.17619442593-0j)
s=  1 force(s,n)=  (0.170290333174-0j)
actual force: n=  54 MOL[i].f[n]=  0.0112240489143
all forces: n= 

s=  0 force(s,n)=  (0.0112240489143-0j)
s=  1 force(s,n)=  (-0.0557583890163-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0331208227236
all forces: n= 

s=  0 force(s,n)=  (-0.0331208227236-0j)
s=  1 force(s,n)=  (-0.0173035427855-0j)
actual force: n=  56 MOL[i].f[n]=  0.0150279477633
all forces: n= 

s=  0 force(s,n)=  (0.0150279477633-0j)
s=  1 force(s,n)=  (0.0443815693182-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0104684703411
all forces: n= 

s=  0 force(s,n)=  (-0.0104684703411-0j)
s=  1 force(s,n)=  (-0.0053133676842-0j)
actual force: n=  58 MOL[i].f[n]=  0.0279338309052
all forces: n= 

s=  0 force(s,n)=  (0.0279338309052-0j)
s=  1 force(s,n)=  (0.0247276640495-0j)
actual force: n=  59 MOL[i].f[n]=  0.02640402177
all forces: n= 

s=  0 force(s,n)=  (0.02640402177-0j)
s=  1 force(s,n)=  (0.0246297509987-0j)
actual force: n=  60 MOL[i].f[n]=  0.108799485009
all forces: n= 

s=  0 force(s,n)=  (0.108799485009-0j)
s=  1 force(s,n)=  (0.066672885011-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0894704546051
all forces: n= 

s=  0 force(s,n)=  (-0.0894704546051-0j)
s=  1 force(s,n)=  (-0.0624801416663-0j)
actual force: n=  62 MOL[i].f[n]=  -0.166675124124
all forces: n= 

s=  0 force(s,n)=  (-0.166675124124-0j)
s=  1 force(s,n)=  (-0.124457763787-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0027379830641
all forces: n= 

s=  0 force(s,n)=  (-0.0027379830641-0j)
s=  1 force(s,n)=  (-0.001309686803-0j)
actual force: n=  64 MOL[i].f[n]=  0.00984601538833
all forces: n= 

s=  0 force(s,n)=  (0.00984601538833-0j)
s=  1 force(s,n)=  (0.0120157458791-0j)
actual force: n=  65 MOL[i].f[n]=  -0.015224119087
all forces: n= 

s=  0 force(s,n)=  (-0.015224119087-0j)
s=  1 force(s,n)=  (-0.0159504967762-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0342455491519
all forces: n= 

s=  0 force(s,n)=  (-0.0342455491519-0j)
s=  1 force(s,n)=  (-0.0169885084299-0j)
actual force: n=  67 MOL[i].f[n]=  0.000856039703065
all forces: n= 

s=  0 force(s,n)=  (0.000856039703065-0j)
s=  1 force(s,n)=  (-0.00982104664076-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0216968438192
all forces: n= 

s=  0 force(s,n)=  (-0.0216968438192-0j)
s=  1 force(s,n)=  (-0.00920055972763-0j)
actual force: n=  69 MOL[i].f[n]=  0.0964722896361
all forces: n= 

s=  0 force(s,n)=  (0.0964722896361-0j)
s=  1 force(s,n)=  (0.0956208599051-0j)
actual force: n=  70 MOL[i].f[n]=  0.0330268460405
all forces: n= 

s=  0 force(s,n)=  (0.0330268460405-0j)
s=  1 force(s,n)=  (0.0331753763252-0j)
actual force: n=  71 MOL[i].f[n]=  0.0360187166068
all forces: n= 

s=  0 force(s,n)=  (0.0360187166068-0j)
s=  1 force(s,n)=  (0.0359620880683-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0218401119927
all forces: n= 

s=  0 force(s,n)=  (-0.0218401119927-0j)
s=  1 force(s,n)=  (-0.0208621550189-0j)
actual force: n=  73 MOL[i].f[n]=  0.00633004663912
all forces: n= 

s=  0 force(s,n)=  (0.00633004663912-0j)
s=  1 force(s,n)=  (0.00739493796619-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0273851688823
all forces: n= 

s=  0 force(s,n)=  (-0.0273851688823-0j)
s=  1 force(s,n)=  (-0.0277130337919-0j)
actual force: n=  75 MOL[i].f[n]=  0.0204475818285
all forces: n= 

s=  0 force(s,n)=  (0.0204475818285-0j)
s=  1 force(s,n)=  (0.0204873561552-0j)
actual force: n=  76 MOL[i].f[n]=  0.007650752462
all forces: n= 

s=  0 force(s,n)=  (0.007650752462-0j)
s=  1 force(s,n)=  (0.00473688744238-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0478759454753
all forces: n= 

s=  0 force(s,n)=  (-0.0478759454753-0j)
s=  1 force(s,n)=  (-0.0471756956779-0j)
half  4.92772347931 -3.36719830956 0.127324466168 -113.513297211
end  4.92772347931 -2.09395364789 0.127324466168 0.165687086326
Hopping probability matrix = 

     0.68614788     0.31385212
      17.820933     -16.820933
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.92772347931 -2.09395364789 0.127324466168
n= 0 D(0,1,n)=  -5.71758488004
n= 1 D(0,1,n)=  -1.20410650137
n= 2 D(0,1,n)=  3.43414459891
n= 3 D(0,1,n)=  -0.241422001358
n= 4 D(0,1,n)=  -0.381346196645
n= 5 D(0,1,n)=  1.44083290125
n= 6 D(0,1,n)=  1.82737615079
n= 7 D(0,1,n)=  -8.78760684092
n= 8 D(0,1,n)=  -3.39251011324
n= 9 D(0,1,n)=  4.20526180843
n= 10 D(0,1,n)=  11.394683612
n= 11 D(0,1,n)=  -6.71000648958
n= 12 D(0,1,n)=  3.91862017508
n= 13 D(0,1,n)=  3.3027998305
n= 14 D(0,1,n)=  12.9354951138
n= 15 D(0,1,n)=  -12.2605284041
n= 16 D(0,1,n)=  -2.43073498131
n= 17 D(0,1,n)=  -9.72047467939
n= 18 D(0,1,n)=  5.96092757587
n= 19 D(0,1,n)=  2.78886620824
n= 20 D(0,1,n)=  2.93637377915
n= 21 D(0,1,n)=  0.653863814885
n= 22 D(0,1,n)=  -1.17406052949
n= 23 D(0,1,n)=  -0.207539283885
n= 24 D(0,1,n)=  -2.8785487085
n= 25 D(0,1,n)=  -1.42973372219
n= 26 D(0,1,n)=  0.111496115027
n= 27 D(0,1,n)=  2.58627704171
n= 28 D(0,1,n)=  -0.454086601413
n= 29 D(0,1,n)=  1.11258311354
n= 30 D(0,1,n)=  0.591193209793
n= 31 D(0,1,n)=  -0.275597916219
n= 32 D(0,1,n)=  -0.658621014968
n= 33 D(0,1,n)=  -0.104296958362
n= 34 D(0,1,n)=  5.44840693164
n= 35 D(0,1,n)=  -12.7257167085
n= 36 D(0,1,n)=  -0.284673791549
n= 37 D(0,1,n)=  -2.70396292427
n= 38 D(0,1,n)=  2.67461066899
n= 39 D(0,1,n)=  8.39401810108
n= 40 D(0,1,n)=  1.16162318788
n= 41 D(0,1,n)=  18.7760750506
n= 42 D(0,1,n)=  0.0856986391696
n= 43 D(0,1,n)=  -0.912453495339
n= 44 D(0,1,n)=  0.160365899778
n= 45 D(0,1,n)=  -6.39587362145
n= 46 D(0,1,n)=  -3.49925401514
n= 47 D(0,1,n)=  -9.5520955126
n= 48 D(0,1,n)=  -0.122325042352
n= 49 D(0,1,n)=  10.0077461935
n= 50 D(0,1,n)=  10.8678152508
n= 51 D(0,1,n)=  -1.27300800021
n= 52 D(0,1,n)=  -2.24024565428
n= 53 D(0,1,n)=  4.98743460728
n= 54 D(0,1,n)=  5.23428358779
n= 55 D(0,1,n)=  6.42274879828
n= 56 D(0,1,n)=  2.98957416427
n= 57 D(0,1,n)=  0.132145725175
n= 58 D(0,1,n)=  -11.2707278369
n= 59 D(0,1,n)=  -9.77351618362
n= 60 D(0,1,n)=  -2.25247837134
n= 61 D(0,1,n)=  2.95160389398
n= 62 D(0,1,n)=  -2.89718394225
n= 63 D(0,1,n)=  0.640541001713
n= 64 D(0,1,n)=  -0.118500634356
n= 65 D(0,1,n)=  -0.334195827545
n= 66 D(0,1,n)=  -8.87994011924
n= 67 D(0,1,n)=  -7.76946000499
n= 68 D(0,1,n)=  -6.87030231636
n= 69 D(0,1,n)=  6.2343870554
n= 70 D(0,1,n)=  2.1193962253
n= 71 D(0,1,n)=  2.06821700191
n= 72 D(0,1,n)=  0.134739994405
n= 73 D(0,1,n)=  -0.974447772726
n= 74 D(0,1,n)=  -1.74269626885
n= 75 D(0,1,n)=  -0.188653982762
n= 76 D(0,1,n)=  0.0284507461906
n= 77 D(0,1,n)=  0.0898400753712
v=  [0.0003618105608670749, 0.000420369915799431, -0.00057556174863227188, -3.7484974827363744e-05, 0.00026218503103513059, 0.00095721418325729732, -0.00012153303842876285, 0.00016739723268255244, 8.4072013304970899e-05, 7.6482703981101959e-05, -0.0009400814872141378, -0.00038164728680296298, -0.00075787802831984584, -0.00052555037344595478, -0.00074278845134924517, 0.00037441267057895176, -0.00021237603981906063, 0.00083486126205342378, -0.002268379984894603, 0.0010582421103018963, -0.0024519841410168427, -0.00022165858096425108, -0.00040715344244530803, -0.0026445174776370383, 0.0022521551970583528, -0.00019648350131221405, -0.00054423456675108508, -7.1677376835130532e-07, -0.00015568887872981341, 0.00026775803232605974, 0.00094863234700838549, 0.00030571002187488379, -9.1433592255402697e-05, -0.00041302270749728448, 0.00025788058526899613, 0.00062022808099553061, -0.0028632535303410485, -0.0023730559417755545, 0.00052021027295246945, 0.00049725382136155323, 0.00029356819467828827, 0.00054926603039284815, -0.0011207984267642909, 0.0010491985315152772, -0.00052688704363816434, -0.00054932824603501134, 0.00013644340640228933, -0.00017327945956658954, -2.7210435071785401e-05, 0.00022892517030521879, -0.00062681600477690195, 0.00046585344777267453, 0.00018995798247744604, -0.00058310434705397972, -0.00036312791099320235, -0.00037968864370945021, -0.00016703968518405149, 0.00085683972164101666, 0.0016283170486405189, -0.00037283233568543032, 0.00094778594340503306, -0.00068058802536025099, 0.00059019758577227215, -0.0029892096736501808, 0.000173317550617646, -0.00049326062836606397, -3.1429508481378097e-05, 0.00062685466266329602, -0.00016251941097083198, 0.00029295862435626532, 0.00072829146138801975, -0.00010837073374021047, 0.00022214098046562282, -0.0020784208960210825, 0.00086738908663169377, -0.00031104371663064279, 0.0010192144271713097, 0.00060411111267748415]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999806
Pold_max = 1.9999217
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9999217
den_err = 1.9995006
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999926
Pold_max = 1.9999806
den_err = 1.9999388
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999999
Pold_max = 1.9999998
den_err = 1.9999502
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999936
Pold_max = 1.9999926
den_err = 1.9999575
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999952
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999933
Pold_max = 1.9999936
den_err = 1.9999951
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999792
Pold_max = 1.9999999
den_err = 0.39999933
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998393
Pold_max = 1.6002436
den_err = 0.31999335
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.5900546
Pold_max = 1.5034574
den_err = 0.25596670
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5558542
Pold_max = 1.3990646
den_err = 0.16362088
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5420581
Pold_max = 1.3481447
den_err = 0.13699144
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5341747
Pold_max = 1.3376330
den_err = 0.11207032
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5293632
Pold_max = 1.3785180
den_err = 0.090854458
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5263555
Pold_max = 1.4096494
den_err = 0.073328494
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5244619
Pold_max = 1.4335921
den_err = 0.059046709
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5232740
Pold_max = 1.4521448
den_err = 0.047487923
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5225384
Pold_max = 1.4666082
den_err = 0.038167018
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5220938
Pold_max = 1.4779414
den_err = 0.030665880
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5218356
Pold_max = 1.4868608
den_err = 0.024636074
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5216954
Pold_max = 1.4939074
den_err = 0.019792060
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5216284
Pold_max = 1.4994930
den_err = 0.015901926
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5216052
Pold_max = 1.5039335
den_err = 0.012778274
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5216066
Pold_max = 1.5074725
den_err = 0.010270130
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5216203
Pold_max = 1.5102991
den_err = 0.0082560799
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5216386
Pold_max = 1.5125606
den_err = 0.0066385909
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5216567
Pold_max = 1.5143725
den_err = 0.0053393646
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5216720
Pold_max = 1.5158257
den_err = 0.0042955693
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5216831
Pold_max = 1.5169919
den_err = 0.0035426023
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5216895
Pold_max = 1.5179279
den_err = 0.0029315752
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5216912
Pold_max = 1.5186790
den_err = 0.0024325002
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5216886
Pold_max = 1.5192811
den_err = 0.0020241757
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5216821
Pold_max = 1.5197631
den_err = 0.0016894810
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5216722
Pold_max = 1.5201482
den_err = 0.0014145864
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5216596
Pold_max = 1.5204550
den_err = 0.0011883156
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5216447
Pold_max = 1.5206984
den_err = 0.0010016316
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5216282
Pold_max = 1.5208906
den_err = 0.00084722242
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5216105
Pold_max = 1.5210415
den_err = 0.00073465360
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5215919
Pold_max = 1.5211588
den_err = 0.00065947554
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5215728
Pold_max = 1.5212492
den_err = 0.00059302646
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5215536
Pold_max = 1.5213177
den_err = 0.00053415787
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5215343
Pold_max = 1.5213687
den_err = 0.00048188539
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5215153
Pold_max = 1.5214057
den_err = 0.00043536521
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5214967
Pold_max = 1.5214314
den_err = 0.00039387343
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5214787
Pold_max = 1.5214482
den_err = 0.00035678823
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5214612
Pold_max = 1.5214579
den_err = 0.00032357461
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5214444
Pold_max = 1.5214621
den_err = 0.00029377133
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5214283
Pold_max = 1.5214619
den_err = 0.00026697982
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5214130
Pold_max = 1.5214584
den_err = 0.00024285486
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5213984
Pold_max = 1.5214524
den_err = 0.00022109661
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5213847
Pold_max = 1.5214445
den_err = 0.00020144394
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5213716
Pold_max = 1.5214353
den_err = 0.00018366881
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5213594
Pold_max = 1.5214252
den_err = 0.00016757151
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5213479
Pold_max = 1.5214145
den_err = 0.00015297665
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5213370
Pold_max = 1.5214034
den_err = 0.00013972977
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5213269
Pold_max = 1.5213923
den_err = 0.00012769447
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5213174
Pold_max = 1.5213813
den_err = 0.00011675000
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5213086
Pold_max = 1.5213704
den_err = 0.00010678918
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5213003
Pold_max = 1.5213598
den_err = 9.7716644e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5212926
Pold_max = 1.5213496
den_err = 8.9447363e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5212855
Pold_max = 1.5213397
den_err = 8.1905342e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5212788
Pold_max = 1.5213303
den_err = 7.5022531e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5212726
Pold_max = 1.5213213
den_err = 6.8737878e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5212669
Pold_max = 1.5213128
den_err = 6.2996511e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5212615
Pold_max = 1.5213048
den_err = 5.7749034e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5212566
Pold_max = 1.5212972
den_err = 5.2950907e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5212520
Pold_max = 1.5212901
den_err = 4.8561918e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5212478
Pold_max = 1.5212834
den_err = 4.4545711e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5212439
Pold_max = 1.5212771
den_err = 4.0869377e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5212402
Pold_max = 1.5212712
den_err = 3.7503095e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5212369
Pold_max = 1.5212658
den_err = 3.4419814e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5212338
Pold_max = 1.5212607
den_err = 3.1594973e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5212309
Pold_max = 1.5212559
den_err = 2.9006251e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5212282
Pold_max = 1.5212515
den_err = 2.6633347e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5212258
Pold_max = 1.5212474
den_err = 2.4457786e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5212235
Pold_max = 1.5212435
den_err = 2.2462739e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5212214
Pold_max = 1.5212400
den_err = 2.0632868e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5212195
Pold_max = 1.5212367
den_err = 1.8954190e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5212177
Pold_max = 1.5212336
den_err = 1.7413944e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5212161
Pold_max = 1.5212308
den_err = 1.6000482e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5212145
Pold_max = 1.5212282
den_err = 1.4703167e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5212131
Pold_max = 1.5212258
den_err = 1.3512280e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5212119
Pold_max = 1.5212235
den_err = 1.2418938e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5212107
Pold_max = 1.5212214
den_err = 1.1415019e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5212096
Pold_max = 1.5212195
den_err = 1.0493094e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5212086
Pold_max = 1.5212178
den_err = 9.6463643e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8470000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7600000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.63316
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -508.98427
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.253
actual force: n=  0 MOL[i].f[n]=  -0.0420361861926
all forces: n= 

s=  0 force(s,n)=  (-0.0420361861926-0j)
s=  1 force(s,n)=  (-0.0430893043124-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0440592263394
all forces: n= 

s=  0 force(s,n)=  (-0.0440592263394-0j)
s=  1 force(s,n)=  (-0.0448161261365-0j)
actual force: n=  2 MOL[i].f[n]=  0.0450917616306
all forces: n= 

s=  0 force(s,n)=  (0.0450917616306-0j)
s=  1 force(s,n)=  (0.0458687575359-0j)
actual force: n=  3 MOL[i].f[n]=  0.122583943958
all forces: n= 

s=  0 force(s,n)=  (0.122583943958-0j)
s=  1 force(s,n)=  (0.118448656769-0j)
actual force: n=  4 MOL[i].f[n]=  0.0324153414778
all forces: n= 

s=  0 force(s,n)=  (0.0324153414778-0j)
s=  1 force(s,n)=  (0.0304150389037-0j)
actual force: n=  5 MOL[i].f[n]=  -0.027392388464
all forces: n= 

s=  0 force(s,n)=  (-0.027392388464-0j)
s=  1 force(s,n)=  (-0.0364724135089-0j)
actual force: n=  6 MOL[i].f[n]=  0.0225688332641
all forces: n= 

s=  0 force(s,n)=  (0.0225688332641-0j)
s=  1 force(s,n)=  (-0.000515095018904-0j)
actual force: n=  7 MOL[i].f[n]=  0.00658787041486
all forces: n= 

s=  0 force(s,n)=  (0.00658787041486-0j)
s=  1 force(s,n)=  (0.00258413871006-0j)
actual force: n=  8 MOL[i].f[n]=  -0.129815078964
all forces: n= 

s=  0 force(s,n)=  (-0.129815078964-0j)
s=  1 force(s,n)=  (-0.111469138964-0j)
actual force: n=  9 MOL[i].f[n]=  0.0562534843988
all forces: n= 

s=  0 force(s,n)=  (0.0562534843988-0j)
s=  1 force(s,n)=  (0.0551260039711-0j)
actual force: n=  10 MOL[i].f[n]=  0.00193477647205
all forces: n= 

s=  0 force(s,n)=  (0.00193477647205-0j)
s=  1 force(s,n)=  (0.0047023386518-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0563147817272
all forces: n= 

s=  0 force(s,n)=  (-0.0563147817272-0j)
s=  1 force(s,n)=  (-0.0600861069802-0j)
actual force: n=  12 MOL[i].f[n]=  -0.12565612294
all forces: n= 

s=  0 force(s,n)=  (-0.12565612294-0j)
s=  1 force(s,n)=  (-0.123643120667-0j)
actual force: n=  13 MOL[i].f[n]=  -0.00496290327677
all forces: n= 

s=  0 force(s,n)=  (-0.00496290327677-0j)
s=  1 force(s,n)=  (-0.00301754706309-0j)
actual force: n=  14 MOL[i].f[n]=  0.13120014294
all forces: n= 

s=  0 force(s,n)=  (0.13120014294-0j)
s=  1 force(s,n)=  (0.133855273935-0j)
actual force: n=  15 MOL[i].f[n]=  0.0940124513397
all forces: n= 

s=  0 force(s,n)=  (0.0940124513397-0j)
s=  1 force(s,n)=  (0.0935016866757-0j)
actual force: n=  16 MOL[i].f[n]=  0.0767612903873
all forces: n= 

s=  0 force(s,n)=  (0.0767612903873-0j)
s=  1 force(s,n)=  (0.0782649170116-0j)
actual force: n=  17 MOL[i].f[n]=  0.0395685252309
all forces: n= 

s=  0 force(s,n)=  (0.0395685252309-0j)
s=  1 force(s,n)=  (0.0364515069414-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0615131222503
all forces: n= 

s=  0 force(s,n)=  (-0.0615131222503-0j)
s=  1 force(s,n)=  (-0.0609658751038-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0254162614235
all forces: n= 

s=  0 force(s,n)=  (-0.0254162614235-0j)
s=  1 force(s,n)=  (-0.0268961253893-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0210836346985
all forces: n= 

s=  0 force(s,n)=  (-0.0210836346985-0j)
s=  1 force(s,n)=  (-0.0199971643573-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0186245644238
all forces: n= 

s=  0 force(s,n)=  (-0.0186245644238-0j)
s=  1 force(s,n)=  (-0.022764107037-0j)
actual force: n=  22 MOL[i].f[n]=  -0.033593874855
all forces: n= 

s=  0 force(s,n)=  (-0.033593874855-0j)
s=  1 force(s,n)=  (-0.0336926685841-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0396695978693
all forces: n= 

s=  0 force(s,n)=  (-0.0396695978693-0j)
s=  1 force(s,n)=  (-0.038848720275-0j)
actual force: n=  24 MOL[i].f[n]=  0.00897889137648
all forces: n= 

s=  0 force(s,n)=  (0.00897889137648-0j)
s=  1 force(s,n)=  (0.00978212495703-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0124392998681
all forces: n= 

s=  0 force(s,n)=  (-0.0124392998681-0j)
s=  1 force(s,n)=  (-0.010925206981-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00249425441615
all forces: n= 

s=  0 force(s,n)=  (-0.00249425441615-0j)
s=  1 force(s,n)=  (-0.00161764626923-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00591971380261
all forces: n= 

s=  0 force(s,n)=  (-0.00591971380261-0j)
s=  1 force(s,n)=  (-0.00606671972888-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0215374262077
all forces: n= 

s=  0 force(s,n)=  (-0.0215374262077-0j)
s=  1 force(s,n)=  (-0.023067107439-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0451319687056
all forces: n= 

s=  0 force(s,n)=  (-0.0451319687056-0j)
s=  1 force(s,n)=  (-0.0438131468377-0j)
actual force: n=  30 MOL[i].f[n]=  -0.00547147807735
all forces: n= 

s=  0 force(s,n)=  (-0.00547147807735-0j)
s=  1 force(s,n)=  (-0.00548713217967-0j)
actual force: n=  31 MOL[i].f[n]=  0.0142778237229
all forces: n= 

s=  0 force(s,n)=  (0.0142778237229-0j)
s=  1 force(s,n)=  (0.0144439921059-0j)
actual force: n=  32 MOL[i].f[n]=  0.0227818951895
all forces: n= 

s=  0 force(s,n)=  (0.0227818951895-0j)
s=  1 force(s,n)=  (0.0229952454464-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0236445531439
all forces: n= 

s=  0 force(s,n)=  (-0.0236445531439-0j)
s=  1 force(s,n)=  (0.0690269324521-0j)
actual force: n=  34 MOL[i].f[n]=  0.119145389034
all forces: n= 

s=  0 force(s,n)=  (0.119145389034-0j)
s=  1 force(s,n)=  (0.126521773906-0j)
actual force: n=  35 MOL[i].f[n]=  0.0452874000788
all forces: n= 

s=  0 force(s,n)=  (0.0452874000788-0j)
s=  1 force(s,n)=  (0.101686072116-0j)
actual force: n=  36 MOL[i].f[n]=  0.000264573271902
all forces: n= 

s=  0 force(s,n)=  (0.000264573271902-0j)
s=  1 force(s,n)=  (-0.0119623939786-0j)
actual force: n=  37 MOL[i].f[n]=  -0.122152557033
all forces: n= 

s=  0 force(s,n)=  (-0.122152557033-0j)
s=  1 force(s,n)=  (-0.121528022609-0j)
actual force: n=  38 MOL[i].f[n]=  0.0154220897821
all forces: n= 

s=  0 force(s,n)=  (0.0154220897821-0j)
s=  1 force(s,n)=  (0.0091867734351-0j)
actual force: n=  39 MOL[i].f[n]=  -0.132197702269
all forces: n= 

s=  0 force(s,n)=  (-0.132197702269-0j)
s=  1 force(s,n)=  (-0.231262151286-0j)
actual force: n=  40 MOL[i].f[n]=  0.193332474478
all forces: n= 

s=  0 force(s,n)=  (0.193332474478-0j)
s=  1 force(s,n)=  (0.188143995287-0j)
actual force: n=  41 MOL[i].f[n]=  0.0437308310516
all forces: n= 

s=  0 force(s,n)=  (0.0437308310516-0j)
s=  1 force(s,n)=  (0.00271946616255-0j)
actual force: n=  42 MOL[i].f[n]=  0.0531075237687
all forces: n= 

s=  0 force(s,n)=  (0.0531075237687-0j)
s=  1 force(s,n)=  (0.0666855527658-0j)
actual force: n=  43 MOL[i].f[n]=  -0.192705151676
all forces: n= 

s=  0 force(s,n)=  (-0.192705151676-0j)
s=  1 force(s,n)=  (-0.191220499767-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00964953724989
all forces: n= 

s=  0 force(s,n)=  (-0.00964953724989-0j)
s=  1 force(s,n)=  (0.00613844480594-0j)
actual force: n=  45 MOL[i].f[n]=  0.163923030528
all forces: n= 

s=  0 force(s,n)=  (0.163923030528-0j)
s=  1 force(s,n)=  (0.145179418474-0j)
actual force: n=  46 MOL[i].f[n]=  -0.00854223787003
all forces: n= 

s=  0 force(s,n)=  (-0.00854223787003-0j)
s=  1 force(s,n)=  (-0.0151230523295-0j)
actual force: n=  47 MOL[i].f[n]=  0.0251598835504
all forces: n= 

s=  0 force(s,n)=  (0.0251598835504-0j)
s=  1 force(s,n)=  (-0.0313798580493-0j)
actual force: n=  48 MOL[i].f[n]=  -0.141935116579
all forces: n= 

s=  0 force(s,n)=  (-0.141935116579-0j)
s=  1 force(s,n)=  (-0.0707259156951-0j)
actual force: n=  49 MOL[i].f[n]=  -0.012764849316
all forces: n= 

s=  0 force(s,n)=  (-0.012764849316-0j)
s=  1 force(s,n)=  (-0.0112993077284-0j)
actual force: n=  50 MOL[i].f[n]=  0.00187766723998
all forces: n= 

s=  0 force(s,n)=  (0.00187766723998-0j)
s=  1 force(s,n)=  (-0.0530438759692-0j)
actual force: n=  51 MOL[i].f[n]=  -0.183912059508
all forces: n= 

s=  0 force(s,n)=  (-0.183912059508-0j)
s=  1 force(s,n)=  (-0.110582592276-0j)
actual force: n=  52 MOL[i].f[n]=  0.0792815669513
all forces: n= 

s=  0 force(s,n)=  (0.0792815669513-0j)
s=  1 force(s,n)=  (0.0529530388357-0j)
actual force: n=  53 MOL[i].f[n]=  0.175936517272
all forces: n= 

s=  0 force(s,n)=  (0.175936517272-0j)
s=  1 force(s,n)=  (0.163553277643-0j)
actual force: n=  54 MOL[i].f[n]=  0.0286682764565
all forces: n= 

s=  0 force(s,n)=  (0.0286682764565-0j)
s=  1 force(s,n)=  (-0.0399927184112-0j)
actual force: n=  55 MOL[i].f[n]=  -0.024247690542
all forces: n= 

s=  0 force(s,n)=  (-0.024247690542-0j)
s=  1 force(s,n)=  (-0.0102099255795-0j)
actual force: n=  56 MOL[i].f[n]=  0.0183536814468
all forces: n= 

s=  0 force(s,n)=  (0.0183536814468-0j)
s=  1 force(s,n)=  (0.0521013239-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0143797381232
all forces: n= 

s=  0 force(s,n)=  (-0.0143797381232-0j)
s=  1 force(s,n)=  (-0.00922410457093-0j)
actual force: n=  58 MOL[i].f[n]=  0.0215559858684
all forces: n= 

s=  0 force(s,n)=  (0.0215559858684-0j)
s=  1 force(s,n)=  (0.0186205946501-0j)
actual force: n=  59 MOL[i].f[n]=  0.015793780775
all forces: n= 

s=  0 force(s,n)=  (0.015793780775-0j)
s=  1 force(s,n)=  (0.0137378113939-0j)
actual force: n=  60 MOL[i].f[n]=  0.0885018208905
all forces: n= 

s=  0 force(s,n)=  (0.0885018208905-0j)
s=  1 force(s,n)=  (0.0454006505973-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0901454395368
all forces: n= 

s=  0 force(s,n)=  (-0.0901454395368-0j)
s=  1 force(s,n)=  (-0.0615147266605-0j)
actual force: n=  62 MOL[i].f[n]=  -0.180755037162
all forces: n= 

s=  0 force(s,n)=  (-0.180755037162-0j)
s=  1 force(s,n)=  (-0.134083595315-0j)
actual force: n=  63 MOL[i].f[n]=  0.0461305759578
all forces: n= 

s=  0 force(s,n)=  (0.0461305759578-0j)
s=  1 force(s,n)=  (0.047303928856-0j)
actual force: n=  64 MOL[i].f[n]=  0.00541574972036
all forces: n= 

s=  0 force(s,n)=  (0.00541574972036-0j)
s=  1 force(s,n)=  (0.00729109984363-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00214919945471
all forces: n= 

s=  0 force(s,n)=  (-0.00214919945471-0j)
s=  1 force(s,n)=  (-0.00276432169737-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0235783778522
all forces: n= 

s=  0 force(s,n)=  (-0.0235783778522-0j)
s=  1 force(s,n)=  (-0.00799522484009-0j)
actual force: n=  67 MOL[i].f[n]=  -0.00242470624191
all forces: n= 

s=  0 force(s,n)=  (-0.00242470624191-0j)
s=  1 force(s,n)=  (-0.0134058856676-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0167345295088
all forces: n= 

s=  0 force(s,n)=  (-0.0167345295088-0j)
s=  1 force(s,n)=  (-0.00604423192302-0j)
actual force: n=  69 MOL[i].f[n]=  0.0884841969698
all forces: n= 

s=  0 force(s,n)=  (0.0884841969698-0j)
s=  1 force(s,n)=  (0.0875336249198-0j)
actual force: n=  70 MOL[i].f[n]=  0.0294836524683
all forces: n= 

s=  0 force(s,n)=  (0.0294836524683-0j)
s=  1 force(s,n)=  (0.0301802840968-0j)
actual force: n=  71 MOL[i].f[n]=  0.0342605677673
all forces: n= 

s=  0 force(s,n)=  (0.0342605677673-0j)
s=  1 force(s,n)=  (0.0340698215224-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0206360883616
all forces: n= 

s=  0 force(s,n)=  (-0.0206360883616-0j)
s=  1 force(s,n)=  (-0.0197144211949-0j)
actual force: n=  73 MOL[i].f[n]=  0.00728145024606
all forces: n= 

s=  0 force(s,n)=  (0.00728145024606-0j)
s=  1 force(s,n)=  (0.00789536664235-0j)
actual force: n=  74 MOL[i].f[n]=  -0.027637244616
all forces: n= 

s=  0 force(s,n)=  (-0.027637244616-0j)
s=  1 force(s,n)=  (-0.0278852857178-0j)
actual force: n=  75 MOL[i].f[n]=  0.0260272213431
all forces: n= 

s=  0 force(s,n)=  (0.0260272213431-0j)
s=  1 force(s,n)=  (0.0260022958634-0j)
actual force: n=  76 MOL[i].f[n]=  0.00751825294482
all forces: n= 

s=  0 force(s,n)=  (0.00751825294482-0j)
s=  1 force(s,n)=  (0.00469962329056-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0556374911202
all forces: n= 

s=  0 force(s,n)=  (-0.0556374911202-0j)
s=  1 force(s,n)=  (-0.0548582689737-0j)
half  4.92697377981 -0.820708986213 0.122583943958 -113.521159744
end  4.92697377981 0.405130453366 0.122583943958 0.1734460879
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.92697377981 0.405130453366 0.122583943958
n= 0 D(0,1,n)=  -0.295523618428
n= 1 D(0,1,n)=  0.834898797432
n= 2 D(0,1,n)=  0.0199089643109
n= 3 D(0,1,n)=  1.25948483131
n= 4 D(0,1,n)=  -1.30119335434
n= 5 D(0,1,n)=  -0.798603786441
n= 6 D(0,1,n)=  0.465821777509
n= 7 D(0,1,n)=  -3.85956644988
n= 8 D(0,1,n)=  2.94511015084
n= 9 D(0,1,n)=  -5.10748045673
n= 10 D(0,1,n)=  1.07707640562
n= 11 D(0,1,n)=  2.21855161003
n= 12 D(0,1,n)=  -1.23617627924
n= 13 D(0,1,n)=  7.6400045479
n= 14 D(0,1,n)=  -0.908644589049
n= 15 D(0,1,n)=  7.10869681941
n= 16 D(0,1,n)=  -3.65235642112
n= 17 D(0,1,n)=  -0.992627816727
n= 18 D(0,1,n)=  -5.00589532639
n= 19 D(0,1,n)=  -1.94065730883
n= 20 D(0,1,n)=  -1.7336931381
n= 21 D(0,1,n)=  0.237162126261
n= 22 D(0,1,n)=  0.434654419913
n= 23 D(0,1,n)=  -0.587674066104
n= 24 D(0,1,n)=  2.31503125581
n= 25 D(0,1,n)=  1.03068060344
n= 26 D(0,1,n)=  0.00586990626226
n= 27 D(0,1,n)=  0.121746556585
n= 28 D(0,1,n)=  0.399947017289
n= 29 D(0,1,n)=  0.421194093082
n= 30 D(0,1,n)=  -0.134411600615
n= 31 D(0,1,n)=  1.01807110723
n= 32 D(0,1,n)=  0.549263108498
n= 33 D(0,1,n)=  -0.852934439469
n= 34 D(0,1,n)=  1.92710549953
n= 35 D(0,1,n)=  -8.35017597429
n= 36 D(0,1,n)=  -0.408153798952
n= 37 D(0,1,n)=  -2.62702173644
n= 38 D(0,1,n)=  2.18013062475
n= 39 D(0,1,n)=  -3.35959818564
n= 40 D(0,1,n)=  -3.68166328334
n= 41 D(0,1,n)=  0.98029829131
n= 42 D(0,1,n)=  -0.358026359235
n= 43 D(0,1,n)=  -0.539317450747
n= 44 D(0,1,n)=  -0.0244025059921
n= 45 D(0,1,n)=  4.48895551462
n= 46 D(0,1,n)=  4.04437104957
n= 47 D(0,1,n)=  2.73454870299
n= 48 D(0,1,n)=  1.80479248142
n= 49 D(0,1,n)=  2.80560798063
n= 50 D(0,1,n)=  3.31282938544
n= 51 D(0,1,n)=  -2.69116093734
n= 52 D(0,1,n)=  -1.41205510973
n= 53 D(0,1,n)=  -1.47641317044
n= 54 D(0,1,n)=  -4.92173888471
n= 55 D(0,1,n)=  3.18546632681
n= 56 D(0,1,n)=  2.23165791196
n= 57 D(0,1,n)=  3.47943961173
n= 58 D(0,1,n)=  -4.09908572454
n= 59 D(0,1,n)=  -4.54750261828
n= 60 D(0,1,n)=  -0.138504076199
n= 61 D(0,1,n)=  -0.240839581453
n= 62 D(0,1,n)=  4.62370446006
n= 63 D(0,1,n)=  -0.36407640678
n= 64 D(0,1,n)=  -0.0407971231307
n= 65 D(0,1,n)=  0.191790218963
n= 66 D(0,1,n)=  0.560142459679
n= 67 D(0,1,n)=  -1.55830228125
n= 68 D(0,1,n)=  -3.99565094263
n= 69 D(0,1,n)=  3.35390377553
n= 70 D(0,1,n)=  1.09931072616
n= 71 D(0,1,n)=  1.16337792314
n= 72 D(0,1,n)=  -0.0306768076053
n= 73 D(0,1,n)=  -0.545841971988
n= 74 D(0,1,n)=  -0.330348422043
n= 75 D(0,1,n)=  -0.290820032517
n= 76 D(0,1,n)=  0.00150331526784
n= 77 D(0,1,n)=  0.167501678433
v=  [0.00032341143504445886, 0.00038012278757273911, -0.00053437142226714688, 7.4492745185335602e-05, 0.00029179572812086218, 0.00093219184259129282, -0.00010091690869219337, 0.00017341510651640529, -3.4511188509787487e-05, 0.00012786901708508781, -0.00093831411172368227, -0.00043308959365992504, -0.00087266211584499035, -0.00053008387575982044, -0.00062294002424349837, 0.00046029096437440658, -0.00014225629978395078, 0.00087100623419707559, -0.002937954241634557, 0.00078158448459263684, -0.0026814808486489497, -0.00042438815190724063, -0.00077282491162469096, -0.0030763235791128889, 0.0023498910020350052, -0.00033188607329794279, -0.00057138468506276333, -6.515323585154266e-05, -0.00039012513586552956, -0.00022350632389235987, 0.00088907495936665307, 0.00046112504321295215, 0.00015654878907387276, -0.00043154374237868733, 0.00035120846052364986, 0.00065570219257816628, -0.0028603736334116385, -0.0037026943114756333, 0.00068808070328474011, 0.00039370192760985166, 0.00044500761845253704, 0.00058352086457688851, -0.00054271964529595794, -0.0010484093281326885, -0.00063192287169600177, -0.00039958818527753668, 0.00012864026114844493, -0.00015029646273359137, -0.00015686502303097026, 0.00021726476294223296, -0.00062510079730611269, 0.00029785385140088734, 0.00026237993937979246, -0.00042239023201544622, -0.00033694007488156708, -0.00040183837241614172, -0.00015027400335088865, 0.00070031535555870267, 0.0018629553288668963, -0.0002009160252022488, 0.0010286303982358794, -0.00076293388945104497, 0.00042508185944918798, -0.0024870754138366885, 0.00023226833154116732, -0.00051665480142746765, -5.296783485787309e-05, 0.00062463974717026497, -0.00017780603334063797, 0.0012561147486416528, 0.0010492228978886344, 0.00026455773028660772, -2.4841567615773817e-06, -0.0019991618459495142, 0.00056655591729895863, -2.7735753251474657e-05, 0.001101051089713519, -1.5065246804112252e-06]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999811
Pold_max = 1.9999252
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999999
Pold_max = 1.9999252
den_err = 1.9994723
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999934
Pold_max = 1.9999811
den_err = 1.9999407
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999447
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999938
Pold_max = 1.9999934
den_err = 1.9999589
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999934
Pold_max = 1.9999938
den_err = 1.9999954
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999790
Pold_max = 1.9999999
den_err = 0.39999936
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998433
Pold_max = 1.6002407
den_err = 0.31999341
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.5870941
Pold_max = 1.4914045
den_err = 0.25596761
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5465463
Pold_max = 1.3947516
den_err = 0.16361875
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5325152
Pold_max = 1.3442722
den_err = 0.13607765
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5243124
Pold_max = 1.3343127
den_err = 0.11109596
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5192053
Pold_max = 1.3739532
den_err = 0.089998157
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5159446
Pold_max = 1.4040251
den_err = 0.072619155
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5138398
Pold_max = 1.4270611
den_err = 0.058471474
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5124767
Pold_max = 1.4448378
den_err = 0.047024538
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5115956
Pold_max = 1.4586382
den_err = 0.037793750
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5110298
Pold_max = 1.4694059
den_err = 0.030364197
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5106700
Pold_max = 1.4778438
den_err = 0.024390969
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5104440
Pold_max = 1.4844810
den_err = 0.019591644
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5103040
Pold_max = 1.4897188
den_err = 0.015736877
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5102182
Pold_max = 1.4938639
den_err = 0.012641312
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5101655
Pold_max = 1.4971519
den_err = 0.010155573
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5101320
Pold_max = 1.4997652
den_err = 0.0081594905
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5101088
Pold_max = 1.5018452
den_err = 0.0065564954
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5100903
Pold_max = 1.5035026
den_err = 0.0052690366
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5100729
Pold_max = 1.5048238
den_err = 0.0042505550
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5100548
Pold_max = 1.5058771
den_err = 0.0035057620
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5100349
Pold_max = 1.5067163
den_err = 0.0028986736
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5100127
Pold_max = 1.5073840
den_err = 0.0024030889
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5099884
Pold_max = 1.5079141
den_err = 0.0019978598
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5099620
Pold_max = 1.5083339
den_err = 0.0016659133
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5099341
Pold_max = 1.5086648
den_err = 0.0013934612
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5099048
Pold_max = 1.5089242
den_err = 0.0011693636
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5098746
Pold_max = 1.5091262
den_err = 0.00098461550
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5098440
Pold_max = 1.5092819
den_err = 0.00083398842
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5098132
Pold_max = 1.5094005
den_err = 0.00074734895
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5097826
Pold_max = 1.5094892
den_err = 0.00067093925
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5097523
Pold_max = 1.5095540
den_err = 0.00060339810
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5097227
Pold_max = 1.5095997
den_err = 0.00054355828
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5096939
Pold_max = 1.5096302
den_err = 0.00049041956
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5096660
Pold_max = 1.5096487
den_err = 0.00044312459
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5096391
Pold_max = 1.5096577
den_err = 0.00040093797
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5096133
Pold_max = 1.5096594
den_err = 0.00036322807
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5095887
Pold_max = 1.5096553
den_err = 0.00032945150
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5095653
Pold_max = 1.5096469
den_err = 0.00029913982
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5095431
Pold_max = 1.5096353
den_err = 0.00027188828
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5095221
Pold_max = 1.5096213
den_err = 0.00024734631
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5095022
Pold_max = 1.5096057
den_err = 0.00022520941
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5094835
Pold_max = 1.5095889
den_err = 0.00020521245
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5094659
Pold_max = 1.5095716
den_err = 0.00018712384
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5094494
Pold_max = 1.5095540
den_err = 0.00017074079
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5094339
Pold_max = 1.5095364
den_err = 0.00015588517
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5094194
Pold_max = 1.5095190
den_err = 0.00014240013
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5094059
Pold_max = 1.5095020
den_err = 0.00013014711
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5093932
Pold_max = 1.5094854
den_err = 0.00011900348
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5093814
Pold_max = 1.5094695
den_err = 0.00010886034
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5093704
Pold_max = 1.5094543
den_err = 9.9620805e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5093602
Pold_max = 1.5094397
den_err = 9.1198481e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5093507
Pold_max = 1.5094258
den_err = 8.3516138e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5093418
Pold_max = 1.5094127
den_err = 7.6504613e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5093336
Pold_max = 1.5094003
den_err = 7.0101848e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5093260
Pold_max = 1.5093886
den_err = 6.4252059e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5093189
Pold_max = 1.5093776
den_err = 5.8905021e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5093124
Pold_max = 1.5093673
den_err = 5.4015445e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5093063
Pold_max = 1.5093576
den_err = 4.9542431e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5093006
Pold_max = 1.5093486
den_err = 4.5449002e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5092954
Pold_max = 1.5093401
den_err = 4.1701681e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5092906
Pold_max = 1.5093322
den_err = 3.8270126e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5092861
Pold_max = 1.5093248
den_err = 3.5126815e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5092819
Pold_max = 1.5093180
den_err = 3.2246752e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5092781
Pold_max = 1.5093116
den_err = 2.9607221e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5092746
Pold_max = 1.5093057
den_err = 2.7187559e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5092713
Pold_max = 1.5093002
den_err = 2.4968959e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5092682
Pold_max = 1.5092950
den_err = 2.2934289e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5092654
Pold_max = 1.5092903
den_err = 2.1067934e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5092628
Pold_max = 1.5092859
den_err = 1.9355654e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5092605
Pold_max = 1.5092818
den_err = 1.7784456e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5092582
Pold_max = 1.5092780
den_err = 1.6342478e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5092562
Pold_max = 1.5092745
den_err = 1.5018886e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5092543
Pold_max = 1.5092712
den_err = 1.3803782e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5092526
Pold_max = 1.5092682
den_err = 1.2688117e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5092510
Pold_max = 1.5092654
den_err = 1.1663618e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5092495
Pold_max = 1.5092629
den_err = 1.0722715e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5092481
Pold_max = 1.5092605
den_err = 9.8584840e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7390000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7920000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.74678
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3690000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -509.09924
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3530000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.253
actual force: n=  0 MOL[i].f[n]=  -0.0828737417168
all forces: n= 

s=  0 force(s,n)=  (-0.0828737417168-0j)
s=  1 force(s,n)=  (-0.084211228349-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0570133879002
all forces: n= 

s=  0 force(s,n)=  (-0.0570133879002-0j)
s=  1 force(s,n)=  (-0.0584663926477-0j)
actual force: n=  2 MOL[i].f[n]=  0.0552245689042
all forces: n= 

s=  0 force(s,n)=  (0.0552245689042-0j)
s=  1 force(s,n)=  (0.0549168953393-0j)
actual force: n=  3 MOL[i].f[n]=  0.107752645614
all forces: n= 

s=  0 force(s,n)=  (0.107752645614-0j)
s=  1 force(s,n)=  (0.104367262317-0j)
actual force: n=  4 MOL[i].f[n]=  0.0016770890497
all forces: n= 

s=  0 force(s,n)=  (0.0016770890497-0j)
s=  1 force(s,n)=  (0.000104165538208-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0759021477349
all forces: n= 

s=  0 force(s,n)=  (-0.0759021477349-0j)
s=  1 force(s,n)=  (-0.0827218997133-0j)
actual force: n=  6 MOL[i].f[n]=  0.0195091719362
all forces: n= 

s=  0 force(s,n)=  (0.0195091719362-0j)
s=  1 force(s,n)=  (-0.00478733223106-0j)
actual force: n=  7 MOL[i].f[n]=  0.0067845981044
all forces: n= 

s=  0 force(s,n)=  (0.0067845981044-0j)
s=  1 force(s,n)=  (0.000966554437484-0j)
actual force: n=  8 MOL[i].f[n]=  -0.128437342026
all forces: n= 

s=  0 force(s,n)=  (-0.128437342026-0j)
s=  1 force(s,n)=  (-0.114695588881-0j)
actual force: n=  9 MOL[i].f[n]=  0.0862145072254
all forces: n= 

s=  0 force(s,n)=  (0.0862145072254-0j)
s=  1 force(s,n)=  (0.086062379687-0j)
actual force: n=  10 MOL[i].f[n]=  0.0166654753033
all forces: n= 

s=  0 force(s,n)=  (0.0166654753033-0j)
s=  1 force(s,n)=  (0.0200902473533-0j)
actual force: n=  11 MOL[i].f[n]=  -0.043009954544
all forces: n= 

s=  0 force(s,n)=  (-0.043009954544-0j)
s=  1 force(s,n)=  (-0.0464675152038-0j)
actual force: n=  12 MOL[i].f[n]=  -0.086666259095
all forces: n= 

s=  0 force(s,n)=  (-0.086666259095-0j)
s=  1 force(s,n)=  (-0.0859025822454-0j)
actual force: n=  13 MOL[i].f[n]=  0.0110528019034
all forces: n= 

s=  0 force(s,n)=  (0.0110528019034-0j)
s=  1 force(s,n)=  (0.0121956643728-0j)
actual force: n=  14 MOL[i].f[n]=  0.14431244725
all forces: n= 

s=  0 force(s,n)=  (0.14431244725-0j)
s=  1 force(s,n)=  (0.146589159041-0j)
actual force: n=  15 MOL[i].f[n]=  0.0678873273967
all forces: n= 

s=  0 force(s,n)=  (0.0678873273967-0j)
s=  1 force(s,n)=  (0.0683860290679-0j)
actual force: n=  16 MOL[i].f[n]=  0.061654140772
all forces: n= 

s=  0 force(s,n)=  (0.061654140772-0j)
s=  1 force(s,n)=  (0.0638377702149-0j)
actual force: n=  17 MOL[i].f[n]=  0.0216787537378
all forces: n= 

s=  0 force(s,n)=  (0.0216787537378-0j)
s=  1 force(s,n)=  (0.019728502805-0j)
actual force: n=  18 MOL[i].f[n]=  -0.027292501793
all forces: n= 

s=  0 force(s,n)=  (-0.027292501793-0j)
s=  1 force(s,n)=  (-0.0268502470548-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0102685793888
all forces: n= 

s=  0 force(s,n)=  (-0.0102685793888-0j)
s=  1 force(s,n)=  (-0.0115188512909-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0132758990879
all forces: n= 

s=  0 force(s,n)=  (-0.0132758990879-0j)
s=  1 force(s,n)=  (-0.0122419437601-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00603329401529
all forces: n= 

s=  0 force(s,n)=  (-0.00603329401529-0j)
s=  1 force(s,n)=  (-0.00995131482363-0j)
actual force: n=  22 MOL[i].f[n]=  -0.00582012655583
all forces: n= 

s=  0 force(s,n)=  (-0.00582012655583-0j)
s=  1 force(s,n)=  (-0.00579466467187-0j)
actual force: n=  23 MOL[i].f[n]=  -0.00243501968735
all forces: n= 

s=  0 force(s,n)=  (-0.00243501968735-0j)
s=  1 force(s,n)=  (-0.0018030558169-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0245174329693
all forces: n= 

s=  0 force(s,n)=  (-0.0245174329693-0j)
s=  1 force(s,n)=  (-0.0236980335915-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0208498265022
all forces: n= 

s=  0 force(s,n)=  (-0.0208498265022-0j)
s=  1 force(s,n)=  (-0.0195457736546-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00527106928255
all forces: n= 

s=  0 force(s,n)=  (-0.00527106928255-0j)
s=  1 force(s,n)=  (-0.00444405113388-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0101053807906
all forces: n= 

s=  0 force(s,n)=  (-0.0101053807906-0j)
s=  1 force(s,n)=  (-0.0100971678426-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0265534301871
all forces: n= 

s=  0 force(s,n)=  (-0.0265534301871-0j)
s=  1 force(s,n)=  (-0.0279395703924-0j)
actual force: n=  29 MOL[i].f[n]=  -0.054081040202
all forces: n= 

s=  0 force(s,n)=  (-0.054081040202-0j)
s=  1 force(s,n)=  (-0.05297378869-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0116136161493
all forces: n= 

s=  0 force(s,n)=  (-0.0116136161493-0j)
s=  1 force(s,n)=  (-0.011704813646-0j)
actual force: n=  31 MOL[i].f[n]=  0.0148477653866
all forces: n= 

s=  0 force(s,n)=  (0.0148477653866-0j)
s=  1 force(s,n)=  (0.0149893682054-0j)
actual force: n=  32 MOL[i].f[n]=  0.0297098188124
all forces: n= 

s=  0 force(s,n)=  (0.0297098188124-0j)
s=  1 force(s,n)=  (0.0299015337086-0j)
actual force: n=  33 MOL[i].f[n]=  -0.00803508833858
all forces: n= 

s=  0 force(s,n)=  (-0.00803508833858-0j)
s=  1 force(s,n)=  (0.0901768756138-0j)
actual force: n=  34 MOL[i].f[n]=  0.0778409970818
all forces: n= 

s=  0 force(s,n)=  (0.0778409970818-0j)
s=  1 force(s,n)=  (0.0863016532628-0j)
actual force: n=  35 MOL[i].f[n]=  0.0373577564679
all forces: n= 

s=  0 force(s,n)=  (0.0373577564679-0j)
s=  1 force(s,n)=  (0.100242802672-0j)
actual force: n=  36 MOL[i].f[n]=  -0.000145824040322
all forces: n= 

s=  0 force(s,n)=  (-0.000145824040322-0j)
s=  1 force(s,n)=  (-0.0142476440704-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0833120760757
all forces: n= 

s=  0 force(s,n)=  (-0.0833120760757-0j)
s=  1 force(s,n)=  (-0.0833645825182-0j)
actual force: n=  38 MOL[i].f[n]=  0.0151644412684
all forces: n= 

s=  0 force(s,n)=  (0.0151644412684-0j)
s=  1 force(s,n)=  (0.00890747460578-0j)
actual force: n=  39 MOL[i].f[n]=  -0.128556842872
all forces: n= 

s=  0 force(s,n)=  (-0.128556842872-0j)
s=  1 force(s,n)=  (-0.234435367703-0j)
actual force: n=  40 MOL[i].f[n]=  0.164895122665
all forces: n= 

s=  0 force(s,n)=  (0.164895122665-0j)
s=  1 force(s,n)=  (0.158855537014-0j)
actual force: n=  41 MOL[i].f[n]=  0.0422169051422
all forces: n= 

s=  0 force(s,n)=  (0.0422169051422-0j)
s=  1 force(s,n)=  (-0.00314655608473-0j)
actual force: n=  42 MOL[i].f[n]=  0.044478510864
all forces: n= 

s=  0 force(s,n)=  (0.044478510864-0j)
s=  1 force(s,n)=  (0.0586485057064-0j)
actual force: n=  43 MOL[i].f[n]=  -0.163430228167
all forces: n= 

s=  0 force(s,n)=  (-0.163430228167-0j)
s=  1 force(s,n)=  (-0.162088539886-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0128861795144
all forces: n= 

s=  0 force(s,n)=  (-0.0128861795144-0j)
s=  1 force(s,n)=  (0.00236987933172-0j)
actual force: n=  45 MOL[i].f[n]=  0.169729179545
all forces: n= 

s=  0 force(s,n)=  (0.169729179545-0j)
s=  1 force(s,n)=  (0.155494503201-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0072105962965
all forces: n= 

s=  0 force(s,n)=  (-0.0072105962965-0j)
s=  1 force(s,n)=  (-0.0123722798647-0j)
actual force: n=  47 MOL[i].f[n]=  0.0244834634109
all forces: n= 

s=  0 force(s,n)=  (0.0244834634109-0j)
s=  1 force(s,n)=  (-0.0273434543669-0j)
actual force: n=  48 MOL[i].f[n]=  -0.144884763482
all forces: n= 

s=  0 force(s,n)=  (-0.144884763482-0j)
s=  1 force(s,n)=  (-0.0751241596273-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00695643941485
all forces: n= 

s=  0 force(s,n)=  (-0.00695643941485-0j)
s=  1 force(s,n)=  (-0.00519508837817-0j)
actual force: n=  50 MOL[i].f[n]=  0.0195512976291
all forces: n= 

s=  0 force(s,n)=  (0.0195512976291-0j)
s=  1 force(s,n)=  (-0.0378815462574-0j)
actual force: n=  51 MOL[i].f[n]=  -0.227008333079
all forces: n= 

s=  0 force(s,n)=  (-0.227008333079-0j)
s=  1 force(s,n)=  (-0.153320085431-0j)
actual force: n=  52 MOL[i].f[n]=  0.0802759317475
all forces: n= 

s=  0 force(s,n)=  (0.0802759317475-0j)
s=  1 force(s,n)=  (0.0557260667001-0j)
actual force: n=  53 MOL[i].f[n]=  0.170977322602
all forces: n= 

s=  0 force(s,n)=  (0.170977322602-0j)
s=  1 force(s,n)=  (0.153848811176-0j)
actual force: n=  54 MOL[i].f[n]=  0.0547049593959
all forces: n= 

s=  0 force(s,n)=  (0.0547049593959-0j)
s=  1 force(s,n)=  (-0.0130811407967-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0121627062136
all forces: n= 

s=  0 force(s,n)=  (-0.0121627062136-0j)
s=  1 force(s,n)=  (-0.000668084614595-0j)
actual force: n=  56 MOL[i].f[n]=  0.0252097354475
all forces: n= 

s=  0 force(s,n)=  (0.0252097354475-0j)
s=  1 force(s,n)=  (0.0610242762275-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0187403867866
all forces: n= 

s=  0 force(s,n)=  (-0.0187403867866-0j)
s=  1 force(s,n)=  (-0.0136621909232-0j)
actual force: n=  58 MOL[i].f[n]=  0.0137406959816
all forces: n= 

s=  0 force(s,n)=  (0.0137406959816-0j)
s=  1 force(s,n)=  (0.0111186639456-0j)
actual force: n=  59 MOL[i].f[n]=  0.00169827441803
all forces: n= 

s=  0 force(s,n)=  (0.00169827441803-0j)
s=  1 force(s,n)=  (-0.000562723961661-0j)
actual force: n=  60 MOL[i].f[n]=  0.0642680285282
all forces: n= 

s=  0 force(s,n)=  (0.0642680285282-0j)
s=  1 force(s,n)=  (0.021663809834-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0890293511373
all forces: n= 

s=  0 force(s,n)=  (-0.0890293511373-0j)
s=  1 force(s,n)=  (-0.0603710691199-0j)
actual force: n=  62 MOL[i].f[n]=  -0.193649447477
all forces: n= 

s=  0 force(s,n)=  (-0.193649447477-0j)
s=  1 force(s,n)=  (-0.143994964947-0j)
actual force: n=  63 MOL[i].f[n]=  0.0918748228269
all forces: n= 

s=  0 force(s,n)=  (0.0918748228269-0j)
s=  1 force(s,n)=  (0.0928197507559-0j)
actual force: n=  64 MOL[i].f[n]=  0.00101025380917
all forces: n= 

s=  0 force(s,n)=  (0.00101025380917-0j)
s=  1 force(s,n)=  (0.00269900403713-0j)
actual force: n=  65 MOL[i].f[n]=  0.0111095032309
all forces: n= 

s=  0 force(s,n)=  (0.0111095032309-0j)
s=  1 force(s,n)=  (0.010548482658-0j)
actual force: n=  66 MOL[i].f[n]=  -0.00814467740319
all forces: n= 

s=  0 force(s,n)=  (-0.00814467740319-0j)
s=  1 force(s,n)=  (0.00558859987707-0j)
actual force: n=  67 MOL[i].f[n]=  -0.00585480148652
all forces: n= 

s=  0 force(s,n)=  (-0.00585480148652-0j)
s=  1 force(s,n)=  (-0.0163761658121-0j)
actual force: n=  68 MOL[i].f[n]=  -0.01709297493
all forces: n= 

s=  0 force(s,n)=  (-0.01709297493-0j)
s=  1 force(s,n)=  (-0.00748180366871-0j)
actual force: n=  69 MOL[i].f[n]=  0.069043858752
all forces: n= 

s=  0 force(s,n)=  (0.069043858752-0j)
s=  1 force(s,n)=  (0.0680618124967-0j)
actual force: n=  70 MOL[i].f[n]=  0.0227485860166
all forces: n= 

s=  0 force(s,n)=  (0.0227485860166-0j)
s=  1 force(s,n)=  (0.0239869927839-0j)
actual force: n=  71 MOL[i].f[n]=  0.0294153917732
all forces: n= 

s=  0 force(s,n)=  (0.0294153917732-0j)
s=  1 force(s,n)=  (0.029069878694-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0179090612168
all forces: n= 

s=  0 force(s,n)=  (-0.0179090612168-0j)
s=  1 force(s,n)=  (-0.0171594279025-0j)
actual force: n=  73 MOL[i].f[n]=  0.00814619898439
all forces: n= 

s=  0 force(s,n)=  (0.00814619898439-0j)
s=  1 force(s,n)=  (0.008265587738-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0249697081802
all forces: n= 

s=  0 force(s,n)=  (-0.0249697081802-0j)
s=  1 force(s,n)=  (-0.0250779654921-0j)
actual force: n=  75 MOL[i].f[n]=  0.0270641916632
all forces: n= 

s=  0 force(s,n)=  (0.0270641916632-0j)
s=  1 force(s,n)=  (0.0269632076814-0j)
actual force: n=  76 MOL[i].f[n]=  0.00712189251937
all forces: n= 

s=  0 force(s,n)=  (0.00712189251937-0j)
s=  1 force(s,n)=  (0.00456378724743-0j)
actual force: n=  77 MOL[i].f[n]=  -0.057098897429
all forces: n= 

s=  0 force(s,n)=  (-0.057098897429-0j)
s=  1 force(s,n)=  (-0.0563108382809-0j)
half  4.92846363471 1.63096989295 0.107752645614 -113.5367449
end  4.92846363471 2.70849634909 0.107752645614 0.188294789068
Hopping probability matrix = 

     0.16014230     0.83985770
     0.86212869     0.13787131
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.92846363471 6.60752413938 0.107752645614
n= 0 D(0,1,n)=  0.487908961672
n= 1 D(0,1,n)=  0.0801287889017
n= 2 D(0,1,n)=  6.08497239078
n= 3 D(0,1,n)=  4.32546877387
n= 4 D(0,1,n)=  -1.39940378594
n= 5 D(0,1,n)=  -2.8988158107
n= 6 D(0,1,n)=  -7.0608988089
n= 7 D(0,1,n)=  2.78154881865
n= 8 D(0,1,n)=  -2.48394007274
n= 9 D(0,1,n)=  0.446029552217
n= 10 D(0,1,n)=  -1.60765734349
n= 11 D(0,1,n)=  0.284192387905
n= 12 D(0,1,n)=  -3.64367647322
n= 13 D(0,1,n)=  2.26156895819
n= 14 D(0,1,n)=  4.31116418653
n= 15 D(0,1,n)=  6.49455822466
n= 16 D(0,1,n)=  0.526973264221
n= 17 D(0,1,n)=  -7.26040901728
n= 18 D(0,1,n)=  -2.24665029244
n= 19 D(0,1,n)=  -1.22063733678
n= 20 D(0,1,n)=  1.54965512572
n= 21 D(0,1,n)=  0.561573700229
n= 22 D(0,1,n)=  1.60225970782
n= 23 D(0,1,n)=  0.0728950457434
n= 24 D(0,1,n)=  -1.31625345178
n= 25 D(0,1,n)=  -0.567463078251
n= 26 D(0,1,n)=  0.423202895344
n= 27 D(0,1,n)=  -0.719287678999
n= 28 D(0,1,n)=  -0.52274831677
n= 29 D(0,1,n)=  -0.496333317247
n= 30 D(0,1,n)=  0.191708327218
n= 31 D(0,1,n)=  -0.333333615339
n= 32 D(0,1,n)=  0.611693723006
n= 33 D(0,1,n)=  5.83672550179
n= 34 D(0,1,n)=  -4.39851921177
n= 35 D(0,1,n)=  -1.52899660481
n= 36 D(0,1,n)=  0.0241252385293
n= 37 D(0,1,n)=  3.60896843918
n= 38 D(0,1,n)=  0.339965252938
n= 39 D(0,1,n)=  -6.88027334898
n= 40 D(0,1,n)=  -2.1678535029
n= 41 D(0,1,n)=  -2.06153880363
n= 42 D(0,1,n)=  0.248182401715
n= 43 D(0,1,n)=  -0.315797765935
n= 44 D(0,1,n)=  -0.049352186577
n= 45 D(0,1,n)=  2.52784517367
n= 46 D(0,1,n)=  2.40936860648
n= 47 D(0,1,n)=  -1.00410263923
n= 48 D(0,1,n)=  -3.44542208489
n= 49 D(0,1,n)=  -2.42967527298
n= 50 D(0,1,n)=  -3.61887508742
n= 51 D(0,1,n)=  1.80068826769
n= 52 D(0,1,n)=  0.440904288736
n= 53 D(0,1,n)=  -0.433988928922
n= 54 D(0,1,n)=  -1.2484180126
n= 55 D(0,1,n)=  -1.72212819051
n= 56 D(0,1,n)=  -1.59975026687
n= 57 D(0,1,n)=  3.76143949442
n= 58 D(0,1,n)=  0.944769687203
n= 59 D(0,1,n)=  0.583816633955
n= 60 D(0,1,n)=  -1.46969743112
n= 61 D(0,1,n)=  -1.98146740462
n= 62 D(0,1,n)=  1.19841327732
n= 63 D(0,1,n)=  -0.206443096457
n= 64 D(0,1,n)=  -0.196236238555
n= 65 D(0,1,n)=  0.315253498739
n= 66 D(0,1,n)=  0.554908611572
n= 67 D(0,1,n)=  4.1638865231
n= 68 D(0,1,n)=  7.55889208211
n= 69 D(0,1,n)=  0.9440477803
n= 70 D(0,1,n)=  -0.0689908589086
n= 71 D(0,1,n)=  -0.0030082608983
n= 72 D(0,1,n)=  0.0990867185742
n= 73 D(0,1,n)=  0.111660564315
n= 74 D(0,1,n)=  -0.0114987867785
n= 75 D(0,1,n)=  -0.0672760487262
n= 76 D(0,1,n)=  -0.000125724059509
n= 77 D(0,1,n)=  0.116493283007
v=  [0.00026779579515002458, 0.00033134130004754066, -0.00023340073584053502, 0.0003510061824098844, 0.00023571288927194244, 0.00074350982818533948, -0.00037379982188320485, 0.0002941317721541562, -0.00025410210038299031, 0.00022498753441418487, -0.0009892793940750337, -0.00046067775675197, -0.0011018435497696893, -0.0004268763798392245, -0.00031361895114775495, 0.00078969184984012506, -6.4240601895328549e-05, 0.00059189115555503347, -0.0043372328338774115, 7.09703726788962e-05, -0.0020657350271724747, -0.00021455504990949039, -5.0114925744760643e-05, -0.0030670668952632561, 0.0014372683132972048, -0.00083723296189391872, -0.00042113890158920221, -0.00052803071169126405, -0.00093561922457344497, -0.0010556811053999892, 0.00085671137340818937, 0.00045921172952073116, 0.00078003664249693186, -0.00023177635417659417, 0.00025689562745371495, 0.00063098481229235785, -0.0028501251883889145, -0.0028390055698590305, 0.0010199322553268518, 5.0098898692276752e-05, 0.00049763726075993263, 0.00054380869210367885, 6.318910996725009e-05, -0.0029822869455692963, -0.00079640174955289823, -0.00014047047767443209, 0.00022124960306230032, -0.00016927124846840419, -0.00043106544525907414, 0.00011087810210253242, -0.00075623374645572507, 0.00016462286002631574, 0.00035386268732059067, -0.00028407398023573772, -0.00033836689571750358, -0.00048385043734568037, -0.00019310875106787393, 0.002341672762878712, 0.0024760240460669682, 0.00010398798954622188, 0.0010268289393336474, -0.00092583918255001809, 0.00029752722141685361, -0.0015882922980560421, 0.00014699226669166328, -0.0002410649997219299, -3.7561687145475301e-05, 0.0007907227963078055, 0.00011778689247498741, 0.0024708077530566715, 0.0012629960573924408, 0.0005832703035736907, -0.00014881386762828955, -0.0018557097084432354, 0.00028911779165233812, 0.00023385432806901971, 0.0011785116640205446, -0.000565880507411626]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999872
Pold_max = 1.9999935
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999935
den_err = 1.9998661
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999929
Pold_max = 1.9999872
den_err = 1.9999455
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999995
den_err = 1.9999931
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999942
Pold_max = 1.9999929
den_err = 1.9999934
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999966
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999942
Pold_max = 1.9999942
den_err = 1.9999966
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999783
Pold_max = 1.9999998
den_err = 0.39999932
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999005
Pold_max = 1.6002604
den_err = 0.31999174
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.5841024
Pold_max = 1.4219886
den_err = 0.25597783
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5328238
Pold_max = 1.4340868
den_err = 0.16087905
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5169695
Pold_max = 1.3668091
den_err = 0.13300831
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5098078
Pold_max = 1.3359865
den_err = 0.10845918
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5051948
Pold_max = 1.3713039
den_err = 0.087889767
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5021697
Pold_max = 1.3976717
den_err = 0.070988501
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5001717
Pold_max = 1.4175055
den_err = 0.057233374
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4988521
Pold_max = 1.4325139
den_err = 0.046095922
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4979856
Pold_max = 1.4444333
den_err = 0.037104075
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4974231
Pold_max = 1.4553171
den_err = 0.029856798
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4970648
Pold_max = 1.4638508
den_err = 0.024021528
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4968427
Pold_max = 1.4705652
den_err = 0.019325988
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4967107
Pold_max = 1.4758651
den_err = 0.015548870
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4966372
Pold_max = 1.4800606
den_err = 0.012511074
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4966008
Pold_max = 1.4833906
den_err = 0.010068038
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4965869
Pold_max = 1.4860400
den_err = 0.0081032816
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4965859
Pold_max = 1.4881521
den_err = 0.0065230477
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4965913
Pold_max = 1.4898391
den_err = 0.0052519264
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4965990
Pold_max = 1.4911885
den_err = 0.0042292910
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4966065
Pold_max = 1.4922690
den_err = 0.0034064139
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4966123
Pold_max = 1.4931350
den_err = 0.0027441374
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4966156
Pold_max = 1.4938293
den_err = 0.0022109966
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4966163
Pold_max = 1.4943859
den_err = 0.0017818895
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4966142
Pold_max = 1.4948319
den_err = 0.0015138614
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4966096
Pold_max = 1.4951887
den_err = 0.0012918004
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4966028
Pold_max = 1.4954738
den_err = 0.0011071924
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4965941
Pold_max = 1.4957010
den_err = 0.00096375888
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4965839
Pold_max = 1.4958813
den_err = 0.00084472969
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4965725
Pold_max = 1.4960239
den_err = 0.00074111128
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4965602
Pold_max = 1.4961359
den_err = 0.00065086466
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4965473
Pold_max = 1.4962232
den_err = 0.00057221195
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4965341
Pold_max = 1.4962906
den_err = 0.00050360830
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4965207
Pold_max = 1.4963420
den_err = 0.00044371477
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4965073
Pold_max = 1.4963804
den_err = 0.00039137297
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4964941
Pold_max = 1.4964085
den_err = 0.00035003380
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4964812
Pold_max = 1.4964282
den_err = 0.00031820180
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4964687
Pold_max = 1.4964414
den_err = 0.00028950028
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4964566
Pold_max = 1.4964494
den_err = 0.00026358964
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4964450
Pold_max = 1.4964532
den_err = 0.00024017103
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4964340
Pold_max = 1.4964539
den_err = 0.00021898105
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4964235
Pold_max = 1.4964521
den_err = 0.00019978718
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4964135
Pold_max = 1.4964485
den_err = 0.00018238384
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4964041
Pold_max = 1.4964435
den_err = 0.00016658894
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4963953
Pold_max = 1.4964375
den_err = 0.00015224092
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4963871
Pold_max = 1.4964308
den_err = 0.00013919619
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4963794
Pold_max = 1.4964237
den_err = 0.00012732693
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4963721
Pold_max = 1.4964164
den_err = 0.00011651913
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4963654
Pold_max = 1.4964090
den_err = 0.00010667096
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4963592
Pold_max = 1.4964016
den_err = 9.7691310e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4963534
Pold_max = 1.4963944
den_err = 8.9498549e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4963480
Pold_max = 1.4963873
den_err = 8.2019408e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4963431
Pold_max = 1.4963806
den_err = 7.5188043e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4963385
Pold_max = 1.4963741
den_err = 6.8945197e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4963343
Pold_max = 1.4963679
den_err = 6.3237476e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4963304
Pold_max = 1.4963620
den_err = 5.8016700e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4963268
Pold_max = 1.4963564
den_err = 5.3239353e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4963235
Pold_max = 1.4963512
den_err = 4.8866077e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4963204
Pold_max = 1.4963463
den_err = 4.4861245e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4963176
Pold_max = 1.4963418
den_err = 4.1192571e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4963151
Pold_max = 1.4963375
den_err = 3.7830768e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4963127
Pold_max = 1.4963335
den_err = 3.4749250e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4963106
Pold_max = 1.4963298
den_err = 3.1923858e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4963086
Pold_max = 1.4963264
den_err = 2.9332625e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4963068
Pold_max = 1.4963232
den_err = 2.6955558e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4963051
Pold_max = 1.4963203
den_err = 2.4774453e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4963036
Pold_max = 1.4963176
den_err = 2.2772719e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4963022
Pold_max = 1.4963151
den_err = 2.0935229e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4963010
Pold_max = 1.4963128
den_err = 1.9248183e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4962998
Pold_max = 1.4963107
den_err = 1.7698982e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4962988
Pold_max = 1.4963088
den_err = 1.6276120e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4962978
Pold_max = 1.4963070
den_err = 1.4969083e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4962969
Pold_max = 1.4963053
den_err = 1.3768261e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4962961
Pold_max = 1.4963038
den_err = 1.2664863e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4962954
Pold_max = 1.4963024
den_err = 1.1650849e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4962947
Pold_max = 1.4963012
den_err = 1.0718857e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4962941
Pold_max = 1.4963000
den_err = 9.8621498e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8490000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7590000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.82539
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3850000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -509.17931
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3700000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.363
actual force: n=  0 MOL[i].f[n]=  -0.141587602238
all forces: n= 

s=  0 force(s,n)=  (-0.141587602238-0j)
s=  1 force(s,n)=  (-0.143669826937-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0862525234302
all forces: n= 

s=  0 force(s,n)=  (-0.0862525234302-0j)
s=  1 force(s,n)=  (-0.0881399548084-0j)
actual force: n=  2 MOL[i].f[n]=  0.051993303801
all forces: n= 

s=  0 force(s,n)=  (0.051993303801-0j)
s=  1 force(s,n)=  (0.0505406209674-0j)
actual force: n=  3 MOL[i].f[n]=  0.0781456533733
all forces: n= 

s=  0 force(s,n)=  (0.0781456533733-0j)
s=  1 force(s,n)=  (0.0763273823247-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0326595781806
all forces: n= 

s=  0 force(s,n)=  (-0.0326595781806-0j)
s=  1 force(s,n)=  (-0.0334541706681-0j)
actual force: n=  5 MOL[i].f[n]=  -0.116262707927
all forces: n= 

s=  0 force(s,n)=  (-0.116262707927-0j)
s=  1 force(s,n)=  (-0.119468783156-0j)
actual force: n=  6 MOL[i].f[n]=  0.0294247840367
all forces: n= 

s=  0 force(s,n)=  (0.0294247840367-0j)
s=  1 force(s,n)=  (0.003497047615-0j)
actual force: n=  7 MOL[i].f[n]=  0.0111088510377
all forces: n= 

s=  0 force(s,n)=  (0.0111088510377-0j)
s=  1 force(s,n)=  (0.00200332747102-0j)
actual force: n=  8 MOL[i].f[n]=  -0.126481502778
all forces: n= 

s=  0 force(s,n)=  (-0.126481502778-0j)
s=  1 force(s,n)=  (-0.11798074578-0j)
actual force: n=  9 MOL[i].f[n]=  0.0963956548706
all forces: n= 

s=  0 force(s,n)=  (0.0963956548706-0j)
s=  1 force(s,n)=  (0.0975860712175-0j)
actual force: n=  10 MOL[i].f[n]=  0.028153709674
all forces: n= 

s=  0 force(s,n)=  (0.028153709674-0j)
s=  1 force(s,n)=  (0.0319856393382-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0275701471808
all forces: n= 

s=  0 force(s,n)=  (-0.0275701471808-0j)
s=  1 force(s,n)=  (-0.0318201579744-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0424476069741
all forces: n= 

s=  0 force(s,n)=  (-0.0424476069741-0j)
s=  1 force(s,n)=  (-0.0439816451739-0j)
actual force: n=  13 MOL[i].f[n]=  0.0182575277312
all forces: n= 

s=  0 force(s,n)=  (0.0182575277312-0j)
s=  1 force(s,n)=  (0.0183597356046-0j)
actual force: n=  14 MOL[i].f[n]=  0.134555607201
all forces: n= 

s=  0 force(s,n)=  (0.134555607201-0j)
s=  1 force(s,n)=  (0.136374178569-0j)
actual force: n=  15 MOL[i].f[n]=  0.0262101297998
all forces: n= 

s=  0 force(s,n)=  (0.0262101297998-0j)
s=  1 force(s,n)=  (0.0283036221007-0j)
actual force: n=  16 MOL[i].f[n]=  0.046532404804
all forces: n= 

s=  0 force(s,n)=  (0.046532404804-0j)
s=  1 force(s,n)=  (0.049368024538-0j)
actual force: n=  17 MOL[i].f[n]=  0.0157417529903
all forces: n= 

s=  0 force(s,n)=  (0.0157417529903-0j)
s=  1 force(s,n)=  (0.0150749505625-0j)
actual force: n=  18 MOL[i].f[n]=  0.0322743388807
all forces: n= 

s=  0 force(s,n)=  (0.0322743388807-0j)
s=  1 force(s,n)=  (0.0325354796051-0j)
actual force: n=  19 MOL[i].f[n]=  0.0194277289277
all forces: n= 

s=  0 force(s,n)=  (0.0194277289277-0j)
s=  1 force(s,n)=  (0.0184971615916-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00341445413006
all forces: n= 

s=  0 force(s,n)=  (-0.00341445413006-0j)
s=  1 force(s,n)=  (-0.0023563308002-0j)
actual force: n=  21 MOL[i].f[n]=  0.00656072319475
all forces: n= 

s=  0 force(s,n)=  (0.00656072319475-0j)
s=  1 force(s,n)=  (0.00303106018322-0j)
actual force: n=  22 MOL[i].f[n]=  0.0220294629016
all forces: n= 

s=  0 force(s,n)=  (0.0220294629016-0j)
s=  1 force(s,n)=  (0.0222128992227-0j)
actual force: n=  23 MOL[i].f[n]=  0.0336329151546
all forces: n= 

s=  0 force(s,n)=  (0.0336329151546-0j)
s=  1 force(s,n)=  (0.0340297518769-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0442860294433
all forces: n= 

s=  0 force(s,n)=  (-0.0442860294433-0j)
s=  1 force(s,n)=  (-0.0433786101162-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0258405551514
all forces: n= 

s=  0 force(s,n)=  (-0.0258405551514-0j)
s=  1 force(s,n)=  (-0.0249796239893-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00660576578702
all forces: n= 

s=  0 force(s,n)=  (-0.00660576578702-0j)
s=  1 force(s,n)=  (-0.0058765146126-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00532460897192
all forces: n= 

s=  0 force(s,n)=  (-0.00532460897192-0j)
s=  1 force(s,n)=  (-0.00513022528647-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0203535602744
all forces: n= 

s=  0 force(s,n)=  (-0.0203535602744-0j)
s=  1 force(s,n)=  (-0.0214278303102-0j)
actual force: n=  29 MOL[i].f[n]=  -0.046145711162
all forces: n= 

s=  0 force(s,n)=  (-0.046145711162-0j)
s=  1 force(s,n)=  (-0.0453691302348-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0112489987462
all forces: n= 

s=  0 force(s,n)=  (-0.0112489987462-0j)
s=  1 force(s,n)=  (-0.0113864619786-0j)
actual force: n=  31 MOL[i].f[n]=  0.0136286483763
all forces: n= 

s=  0 force(s,n)=  (0.0136286483763-0j)
s=  1 force(s,n)=  (0.0136301033518-0j)
actual force: n=  32 MOL[i].f[n]=  0.0277681381519
all forces: n= 

s=  0 force(s,n)=  (0.0277681381519-0j)
s=  1 force(s,n)=  (0.027952652696-0j)
actual force: n=  33 MOL[i].f[n]=  0.000851243497398
all forces: n= 

s=  0 force(s,n)=  (0.000851243497398-0j)
s=  1 force(s,n)=  (0.105596614962-0j)
actual force: n=  34 MOL[i].f[n]=  0.0422761354844
all forces: n= 

s=  0 force(s,n)=  (0.0422761354844-0j)
s=  1 force(s,n)=  (0.050367838516-0j)
actual force: n=  35 MOL[i].f[n]=  0.0287840293844
all forces: n= 

s=  0 force(s,n)=  (0.0287840293844-0j)
s=  1 force(s,n)=  (0.101329812606-0j)
actual force: n=  36 MOL[i].f[n]=  -0.00139058645887
all forces: n= 

s=  0 force(s,n)=  (-0.00139058645887-0j)
s=  1 force(s,n)=  (-0.0175815107057-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0487057094615
all forces: n= 

s=  0 force(s,n)=  (-0.0487057094615-0j)
s=  1 force(s,n)=  (-0.0493232918825-0j)
actual force: n=  38 MOL[i].f[n]=  0.0141643539248
all forces: n= 

s=  0 force(s,n)=  (0.0141643539248-0j)
s=  1 force(s,n)=  (0.00868203645623-0j)
actual force: n=  39 MOL[i].f[n]=  -0.109161518198
all forces: n= 

s=  0 force(s,n)=  (-0.109161518198-0j)
s=  1 force(s,n)=  (-0.222751995909-0j)
actual force: n=  40 MOL[i].f[n]=  0.0896018836182
all forces: n= 

s=  0 force(s,n)=  (0.0896018836182-0j)
s=  1 force(s,n)=  (0.0829920316363-0j)
actual force: n=  41 MOL[i].f[n]=  0.0435130797134
all forces: n= 

s=  0 force(s,n)=  (0.0435130797134-0j)
s=  1 force(s,n)=  (-0.0101974834868-0j)
actual force: n=  42 MOL[i].f[n]=  0.0275617691284
all forces: n= 

s=  0 force(s,n)=  (0.0275617691284-0j)
s=  1 force(s,n)=  (0.042588453276-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0873286680762
all forces: n= 

s=  0 force(s,n)=  (-0.0873286680762-0j)
s=  1 force(s,n)=  (-0.0859840963266-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0174839990264
all forces: n= 

s=  0 force(s,n)=  (-0.0174839990264-0j)
s=  1 force(s,n)=  (-0.00424248510111-0j)
actual force: n=  45 MOL[i].f[n]=  0.159449781627
all forces: n= 

s=  0 force(s,n)=  (0.159449781627-0j)
s=  1 force(s,n)=  (0.149244015148-0j)
actual force: n=  46 MOL[i].f[n]=  -0.00943696595099
all forces: n= 

s=  0 force(s,n)=  (-0.00943696595099-0j)
s=  1 force(s,n)=  (-0.0108414249582-0j)
actual force: n=  47 MOL[i].f[n]=  0.0289053411244
all forces: n= 

s=  0 force(s,n)=  (0.0289053411244-0j)
s=  1 force(s,n)=  (-0.0184842298696-0j)
actual force: n=  48 MOL[i].f[n]=  -0.130150888149
all forces: n= 

s=  0 force(s,n)=  (-0.130150888149-0j)
s=  1 force(s,n)=  (-0.0612427935726-0j)
actual force: n=  49 MOL[i].f[n]=  0.00830068583115
all forces: n= 

s=  0 force(s,n)=  (0.00830068583115-0j)
s=  1 force(s,n)=  (0.00985445764714-0j)
actual force: n=  50 MOL[i].f[n]=  0.0521588902856
all forces: n= 

s=  0 force(s,n)=  (0.0521588902856-0j)
s=  1 force(s,n)=  (-0.00875004514588-0j)
actual force: n=  51 MOL[i].f[n]=  -0.252906313736
all forces: n= 

s=  0 force(s,n)=  (-0.252906313736-0j)
s=  1 force(s,n)=  (-0.180547501083-0j)
actual force: n=  52 MOL[i].f[n]=  0.0784622276307
all forces: n= 

s=  0 force(s,n)=  (0.0784622276307-0j)
s=  1 force(s,n)=  (0.0575532478097-0j)
actual force: n=  53 MOL[i].f[n]=  0.163987173652
all forces: n= 

s=  0 force(s,n)=  (0.163987173652-0j)
s=  1 force(s,n)=  (0.145869850458-0j)
actual force: n=  54 MOL[i].f[n]=  0.098181411256
all forces: n= 

s=  0 force(s,n)=  (0.098181411256-0j)
s=  1 force(s,n)=  (0.0314377164474-0j)
actual force: n=  55 MOL[i].f[n]=  0.00561459193596
all forces: n= 

s=  0 force(s,n)=  (0.00561459193596-0j)
s=  1 force(s,n)=  (0.0138915704378-0j)
actual force: n=  56 MOL[i].f[n]=  0.0397222441077
all forces: n= 

s=  0 force(s,n)=  (0.0397222441077-0j)
s=  1 force(s,n)=  (0.0760263216589-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0275709455465
all forces: n= 

s=  0 force(s,n)=  (-0.0275709455465-0j)
s=  1 force(s,n)=  (-0.0228818641607-0j)
actual force: n=  58 MOL[i].f[n]=  -0.000499929893609
all forces: n= 

s=  0 force(s,n)=  (-0.000499929893609-0j)
s=  1 force(s,n)=  (-0.00249333434337-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0263511426982
all forces: n= 

s=  0 force(s,n)=  (-0.0263511426982-0j)
s=  1 force(s,n)=  (-0.0286835645736-0j)
actual force: n=  60 MOL[i].f[n]=  0.0387962885034
all forces: n= 

s=  0 force(s,n)=  (0.0387962885034-0j)
s=  1 force(s,n)=  (-0.00327430088939-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0849238100861
all forces: n= 

s=  0 force(s,n)=  (-0.0849238100861-0j)
s=  1 force(s,n)=  (-0.0589987871428-0j)
actual force: n=  62 MOL[i].f[n]=  -0.203814719523
all forces: n= 

s=  0 force(s,n)=  (-0.203814719523-0j)
s=  1 force(s,n)=  (-0.15270519466-0j)
actual force: n=  63 MOL[i].f[n]=  0.122737716934
all forces: n= 

s=  0 force(s,n)=  (0.122737716934-0j)
s=  1 force(s,n)=  (0.123529464731-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00220092366989
all forces: n= 

s=  0 force(s,n)=  (-0.00220092366989-0j)
s=  1 force(s,n)=  (-0.000592749876006-0j)
actual force: n=  65 MOL[i].f[n]=  0.0202587039552
all forces: n= 

s=  0 force(s,n)=  (0.0202587039552-0j)
s=  1 force(s,n)=  (0.0197180037512-0j)
actual force: n=  66 MOL[i].f[n]=  0.00932426634722
all forces: n= 

s=  0 force(s,n)=  (0.00932426634722-0j)
s=  1 force(s,n)=  (0.0226529997957-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0120329132532
all forces: n= 

s=  0 force(s,n)=  (-0.0120329132532-0j)
s=  1 force(s,n)=  (-0.0209180351943-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0306628495806
all forces: n= 

s=  0 force(s,n)=  (-0.0306628495806-0j)
s=  1 force(s,n)=  (-0.0195621994661-0j)
actual force: n=  69 MOL[i].f[n]=  0.031406219189
all forces: n= 

s=  0 force(s,n)=  (0.031406219189-0j)
s=  1 force(s,n)=  (0.030515947229-0j)
actual force: n=  70 MOL[i].f[n]=  0.0113191123365
all forces: n= 

s=  0 force(s,n)=  (0.0113191123365-0j)
s=  1 force(s,n)=  (0.0129848125613-0j)
actual force: n=  71 MOL[i].f[n]=  0.020164695399
all forces: n= 

s=  0 force(s,n)=  (0.020164695399-0j)
s=  1 force(s,n)=  (0.0196245842746-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0139229294837
all forces: n= 

s=  0 force(s,n)=  (-0.0139229294837-0j)
s=  1 force(s,n)=  (-0.0134959805375-0j)
actual force: n=  73 MOL[i].f[n]=  0.00873594924139
all forces: n= 

s=  0 force(s,n)=  (0.00873594924139-0j)
s=  1 force(s,n)=  (0.00856065624778-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0198003863163
all forces: n= 

s=  0 force(s,n)=  (-0.0198003863163-0j)
s=  1 force(s,n)=  (-0.0197198314191-0j)
actual force: n=  75 MOL[i].f[n]=  0.0226780473076
all forces: n= 

s=  0 force(s,n)=  (0.0226780473076-0j)
s=  1 force(s,n)=  (0.0224768417136-0j)
actual force: n=  76 MOL[i].f[n]=  0.00678621789742
all forces: n= 

s=  0 force(s,n)=  (0.00678621789742-0j)
s=  1 force(s,n)=  (0.00489179352568-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0507568427366
all forces: n= 

s=  0 force(s,n)=  (-0.0507568427366-0j)
s=  1 force(s,n)=  (-0.0500060675971-0j)
half  4.93548375836 7.68505059552 0.0781456533733 -113.550577331
end  4.93548375836 8.46650712925 0.0781456533733 0.201458536595
Hopping probability matrix = 

     0.84705079     0.15294921
     0.15743314     0.84256686
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.93548375836 8.46650712925 0.0781456533733
n= 0 D(0,1,n)=  -2.18687736761
n= 1 D(0,1,n)=  -2.89112512924
n= 2 D(0,1,n)=  1.79328217731
n= 3 D(0,1,n)=  2.45562250459
n= 4 D(0,1,n)=  1.21751542158
n= 5 D(0,1,n)=  -0.126333734661
n= 6 D(0,1,n)=  1.69734637999
n= 7 D(0,1,n)=  0.263707749569
n= 8 D(0,1,n)=  -0.917742790607
n= 9 D(0,1,n)=  -1.20167305718
n= 10 D(0,1,n)=  -1.7072432058
n= 11 D(0,1,n)=  -1.69331041818
n= 12 D(0,1,n)=  -1.11367552267
n= 13 D(0,1,n)=  0.551302946376
n= 14 D(0,1,n)=  -3.78124903791
n= 15 D(0,1,n)=  1.12361361319
n= 16 D(0,1,n)=  0.738668523598
n= 17 D(0,1,n)=  2.39533407457
n= 18 D(0,1,n)=  1.23345019008
n= 19 D(0,1,n)=  0.870010832039
n= 20 D(0,1,n)=  -0.689925128351
n= 21 D(0,1,n)=  -0.828663174241
n= 22 D(0,1,n)=  -1.3650217178
n= 23 D(0,1,n)=  -0.832643266367
n= 24 D(0,1,n)=  0.471342818673
n= 25 D(0,1,n)=  0.417821543527
n= 26 D(0,1,n)=  0.780304381392
n= 27 D(0,1,n)=  -0.162276041346
n= 28 D(0,1,n)=  0.449008099971
n= 29 D(0,1,n)=  1.09323667906
n= 30 D(0,1,n)=  -0.183046369081
n= 31 D(0,1,n)=  0.185120557998
n= 32 D(0,1,n)=  -0.602401616936
n= 33 D(0,1,n)=  -1.02423855503
n= 34 D(0,1,n)=  -1.34317444034
n= 35 D(0,1,n)=  -1.04340833734
n= 36 D(0,1,n)=  -1.95510562383
n= 37 D(0,1,n)=  2.53836688162
n= 38 D(0,1,n)=  2.34329350193
n= 39 D(0,1,n)=  0.662549668796
n= 40 D(0,1,n)=  -1.42319010165
n= 41 D(0,1,n)=  -0.638855761548
n= 42 D(0,1,n)=  0.0858717538253
n= 43 D(0,1,n)=  -0.246959389658
n= 44 D(0,1,n)=  0.0293058972657
n= 45 D(0,1,n)=  -2.62146184081
n= 46 D(0,1,n)=  0.285093211291
n= 47 D(0,1,n)=  4.33876925394
n= 48 D(0,1,n)=  4.43312263694
n= 49 D(0,1,n)=  -0.977418837015
n= 50 D(0,1,n)=  0.519676886493
n= 51 D(0,1,n)=  5.40567113146
n= 52 D(0,1,n)=  1.56475372393
n= 53 D(0,1,n)=  -0.875839997513
n= 54 D(0,1,n)=  -4.4119421001
n= 55 D(0,1,n)=  2.52379932373
n= 56 D(0,1,n)=  3.46786575545
n= 57 D(0,1,n)=  0.202266711854
n= 58 D(0,1,n)=  -1.94842037602
n= 59 D(0,1,n)=  -1.83082085856
n= 60 D(0,1,n)=  -1.8064432716
n= 61 D(0,1,n)=  0.0559007967575
n= 62 D(0,1,n)=  -2.3293358395
n= 63 D(0,1,n)=  0.0506548909551
n= 64 D(0,1,n)=  -0.130654187714
n= 65 D(0,1,n)=  -0.355520798109
n= 66 D(0,1,n)=  -1.25529679912
n= 67 D(0,1,n)=  -0.163836210388
n= 68 D(0,1,n)=  -1.82815691515
n= 69 D(0,1,n)=  1.16659351271
n= 70 D(0,1,n)=  0.385010615066
n= 71 D(0,1,n)=  0.428337506736
n= 72 D(0,1,n)=  -0.0997827974082
n= 73 D(0,1,n)=  0.165343772931
n= 74 D(0,1,n)=  0.272468513225
n= 75 D(0,1,n)=  -0.137623293029
n= 76 D(0,1,n)=  -0.0143804043735
n= 77 D(0,1,n)=  0.083669873363
v=  [0.00013845865385070936, 0.00025255152866952271, -0.00018590600343440253, 0.0004223905073966403, 0.0002058790873631138, 0.00063730641739781339, -0.00034692093283857642, 0.00030427946173726845, -0.00036964015412459012, 0.00031304283189464017, -0.0009635616033317842, -0.0004858624760719902, -0.0011406184993714317, -0.00041019853229737211, -0.00019070538169630141, 0.00081363422337991757, -2.1734279872836466e-05, 0.00060627089854535445, -0.0039859245978902322, 0.00028244244044306076, -0.0021029015780265545, -0.00014314115973284534, 0.00018967718216841235, -0.0027009704699342951, 0.00095521205987161514, -0.0011185090518777904, -0.00049304308325388044, -0.00058598941975848121, -0.0011571690255626128, -0.0015579801128754449, 0.00073426530500823059, 0.00060756043583132659, 0.0010822945963114504, -0.00023110956591411593, 0.00029001098282514418, 0.00065353165464590059, -0.0028652618106342113, -0.003369170322007258, 0.0011741121506796558, -3.5408502269836071e-05, 0.00056782338784951722, 0.00057789295930318354, 0.00036320072380645281, -0.0039328650641914419, -0.00098671619344257284, 5.1833692051380225e-06, 0.0002126291435069083, -0.00014286685902889222, -0.00054995540133369423, 0.00011846059491442609, -0.00070858775446038002, -6.6401460734186917e-05, 0.0004255361958855895, -0.00013427532615395326, -0.00024868034929790645, -0.00047872163186356498, -0.00015682336013201682, 0.0020415612631431855, 0.0024705822773078826, -0.00018284587843141122, 0.0010622684903164653, -0.0010034152036927388, 0.00011134698556898786, -0.00025228442552706814, 0.00012303507225089558, -2.0547715813815026e-05, -2.9044176184077972e-05, 0.00077973099634041335, 8.9777057954545654e-05, 0.0028126664508629578, 0.0013862053166924359, 0.00080276429835511587, -0.00030036584255129113, -0.0017606183440929532, 7.3589324458477084e-05, 0.00048070631858396429, 0.0012523800784094382, -0.0011183719760047102]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999869
Pold_max = 1.9999932
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999932
den_err = 1.9998694
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999929
Pold_max = 1.9999869
den_err = 1.9999443
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999932
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999942
Pold_max = 1.9999929
den_err = 1.9999936
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999966
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999944
Pold_max = 1.9999942
den_err = 1.9999966
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999832
Pold_max = 1.9999998
den_err = 0.39999937
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999327
Pold_max = 1.6003419
den_err = 0.31999544
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9348463
Pold_max = 1.4955191
den_err = 0.25598545
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5323317
Pold_max = 1.4149716
den_err = 0.19090800
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5196448
Pold_max = 1.3659888
den_err = 0.13329724
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5117363
Pold_max = 1.3354134
den_err = 0.10835410
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5066243
Pold_max = 1.3722597
den_err = 0.087607475
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5032609
Pold_max = 1.4001550
den_err = 0.070632771
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5010215
Pold_max = 1.4214489
den_err = 0.056856054
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4995162
Pold_max = 1.4378113
den_err = 0.045723474
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4984957
Pold_max = 1.4504533
den_err = 0.036749889
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4977973
Pold_max = 1.4602659
den_err = 0.029527236
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4973136
Pold_max = 1.4679119
den_err = 0.023719056
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4969730
Pold_max = 1.4738890
den_err = 0.019050884
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4967276
Pold_max = 1.4785739
den_err = 0.015300197
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4965451
Pold_max = 1.4822537
den_err = 0.012287245
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4964041
Pold_max = 1.4851485
den_err = 0.0098671576
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4962900
Pold_max = 1.4874278
den_err = 0.0079233485
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4961932
Pold_max = 1.4892231
den_err = 0.0063620782
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4961076
Pold_max = 1.4906364
den_err = 0.0051080235
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4960291
Pold_max = 1.4917478
den_err = 0.0041006827
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4959552
Pold_max = 1.4926198
den_err = 0.0032914711
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4958843
Pold_max = 1.4933016
den_err = 0.0026413788
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4958156
Pold_max = 1.4938323
den_err = 0.0021190862
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4957488
Pold_max = 1.4942427
den_err = 0.0017709280
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4956835
Pold_max = 1.4945573
den_err = 0.0014970925
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4956198
Pold_max = 1.4947956
den_err = 0.0012710806
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4955579
Pold_max = 1.4949732
den_err = 0.0010839507
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4954978
Pold_max = 1.4951025
den_err = 0.00092848675
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4954396
Pold_max = 1.4951936
den_err = 0.00079886071
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4953835
Pold_max = 1.4952544
den_err = 0.00069036236
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4953296
Pold_max = 1.4952915
den_err = 0.00059918114
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4952779
Pold_max = 1.4953099
den_err = 0.00052223091
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4952286
Pold_max = 1.4953138
den_err = 0.00046604381
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4951816
Pold_max = 1.4953066
den_err = 0.00042052373
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4951370
Pold_max = 1.4952910
den_err = 0.00037979574
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4950947
Pold_max = 1.4952691
den_err = 0.00034330660
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4950547
Pold_max = 1.4952427
den_err = 0.00031057279
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4950169
Pold_max = 1.4952131
den_err = 0.00028117136
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4949814
Pold_max = 1.4951814
den_err = 0.00025473187
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4949479
Pold_max = 1.4951485
den_err = 0.00023092937
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4949165
Pold_max = 1.4951151
den_err = 0.00020947832
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4948871
Pold_max = 1.4950816
den_err = 0.00019012739
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4948595
Pold_max = 1.4950486
den_err = 0.00017265492
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4948337
Pold_max = 1.4950163
den_err = 0.00015686504
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4948096
Pold_max = 1.4949850
den_err = 0.00014258437
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4947872
Pold_max = 1.4949547
den_err = 0.00012965909
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4947662
Pold_max = 1.4949257
den_err = 0.00011795252
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4947467
Pold_max = 1.4948980
den_err = 0.00010734301
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4947285
Pold_max = 1.4948716
den_err = 9.7722043e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4947116
Pold_max = 1.4948466
den_err = 8.8992729e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4946958
Pold_max = 1.4948230
den_err = 8.1068380e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4946812
Pold_max = 1.4948007
den_err = 7.3871342e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4946676
Pold_max = 1.4947797
den_err = 6.7331959e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4946550
Pold_max = 1.4947600
den_err = 6.1387669e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4946433
Pold_max = 1.4947415
den_err = 5.5982218e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4946325
Pold_max = 1.4947242
den_err = 5.1064966e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4946224
Pold_max = 1.4947081
den_err = 4.6590285e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4946131
Pold_max = 1.4946929
den_err = 4.2517022e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4946044
Pold_max = 1.4946788
den_err = 3.8808031e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4945964
Pold_max = 1.4946657
den_err = 3.5429753e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4945890
Pold_max = 1.4946534
den_err = 3.2351852e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4945821
Pold_max = 1.4946420
den_err = 2.9546880e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4945758
Pold_max = 1.4946314
den_err = 2.6989995e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4945699
Pold_max = 1.4946216
den_err = 2.4658693e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4945645
Pold_max = 1.4946124
den_err = 2.2532582e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4945594
Pold_max = 1.4946039
den_err = 2.0593173e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4945548
Pold_max = 1.4945960
den_err = 1.8823693e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4945505
Pold_max = 1.4945887
den_err = 1.7208920e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4945465
Pold_max = 1.4945819
den_err = 1.5735035e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4945428
Pold_max = 1.4945756
den_err = 1.4389488e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4945394
Pold_max = 1.4945698
den_err = 1.3160874e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4945363
Pold_max = 1.4945644
den_err = 1.2038829e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4945334
Pold_max = 1.4945594
den_err = 1.1013930e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4945307
Pold_max = 1.4945548
den_err = 1.0077605e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4945282
Pold_max = 1.4945505
den_err = 9.2220597e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7090000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.7430000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.86748
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3390000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -509.22281
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 3.3540000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.145
actual force: n=  0 MOL[i].f[n]=  -0.198819313121
all forces: n= 

s=  0 force(s,n)=  (-0.198819313121-0j)
s=  1 force(s,n)=  (-0.201686753705-0j)
actual force: n=  1 MOL[i].f[n]=  -0.117558634779
all forces: n= 

s=  0 force(s,n)=  (-0.117558634779-0j)
s=  1 force(s,n)=  (-0.119329054646-0j)
actual force: n=  2 MOL[i].f[n]=  0.0485087835561
all forces: n= 

s=  0 force(s,n)=  (0.0485087835561-0j)
s=  1 force(s,n)=  (0.046512245741-0j)
actual force: n=  3 MOL[i].f[n]=  0.0461295583887
all forces: n= 

s=  0 force(s,n)=  (0.0461295583887-0j)
s=  1 force(s,n)=  (0.0460611822014-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0665677471985
all forces: n= 

s=  0 force(s,n)=  (-0.0665677471985-0j)
s=  1 force(s,n)=  (-0.066810672124-0j)
actual force: n=  5 MOL[i].f[n]=  -0.150844049375
all forces: n= 

s=  0 force(s,n)=  (-0.150844049375-0j)
s=  1 force(s,n)=  (-0.151090181884-0j)
actual force: n=  6 MOL[i].f[n]=  0.0381068501382
all forces: n= 

s=  0 force(s,n)=  (0.0381068501382-0j)
s=  1 force(s,n)=  (0.0117408640692-0j)
actual force: n=  7 MOL[i].f[n]=  0.0162630755712
all forces: n= 

s=  0 force(s,n)=  (0.0162630755712-0j)
s=  1 force(s,n)=  (0.00400922443398-0j)
actual force: n=  8 MOL[i].f[n]=  -0.1205575861
all forces: n= 

s=  0 force(s,n)=  (-0.1205575861-0j)
s=  1 force(s,n)=  (-0.115245740698-0j)
actual force: n=  9 MOL[i].f[n]=  0.0942592035652
all forces: n= 

s=  0 force(s,n)=  (0.0942592035652-0j)
s=  1 force(s,n)=  (0.0964239614401-0j)
actual force: n=  10 MOL[i].f[n]=  0.036647506692
all forces: n= 

s=  0 force(s,n)=  (0.036647506692-0j)
s=  1 force(s,n)=  (0.0403305804329-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0117283563205
all forces: n= 

s=  0 force(s,n)=  (-0.0117283563205-0j)
s=  1 force(s,n)=  (-0.0168087219006-0j)
actual force: n=  12 MOL[i].f[n]=  -0.00152787942707
all forces: n= 

s=  0 force(s,n)=  (-0.00152787942707-0j)
s=  1 force(s,n)=  (-0.00511181742414-0j)
actual force: n=  13 MOL[i].f[n]=  0.019161012874
all forces: n= 

s=  0 force(s,n)=  (0.019161012874-0j)
s=  1 force(s,n)=  (0.0187060321693-0j)
actual force: n=  14 MOL[i].f[n]=  0.113858063062
all forces: n= 

s=  0 force(s,n)=  (0.113858063062-0j)
s=  1 force(s,n)=  (0.115298321692-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0162312594806
all forces: n= 

s=  0 force(s,n)=  (-0.0162312594806-0j)
s=  1 force(s,n)=  (-0.0129314087684-0j)
actual force: n=  16 MOL[i].f[n]=  0.0318186843594
all forces: n= 

s=  0 force(s,n)=  (0.0318186843594-0j)
s=  1 force(s,n)=  (0.0349736767768-0j)
actual force: n=  17 MOL[i].f[n]=  0.0114685024057
all forces: n= 

s=  0 force(s,n)=  (0.0114685024057-0j)
s=  1 force(s,n)=  (0.011708548087-0j)
actual force: n=  18 MOL[i].f[n]=  0.0937005531649
all forces: n= 

s=  0 force(s,n)=  (0.0937005531649-0j)
s=  1 force(s,n)=  (0.0937585806876-0j)
actual force: n=  19 MOL[i].f[n]=  0.0528355188675
all forces: n= 

s=  0 force(s,n)=  (0.0528355188675-0j)
s=  1 force(s,n)=  (0.0522359108794-0j)
actual force: n=  20 MOL[i].f[n]=  0.00540303092747
all forces: n= 

s=  0 force(s,n)=  (0.00540303092747-0j)
s=  1 force(s,n)=  (0.00645912789422-0j)
actual force: n=  21 MOL[i].f[n]=  0.0185720183423
all forces: n= 

s=  0 force(s,n)=  (0.0185720183423-0j)
s=  1 force(s,n)=  (0.0155223666033-0j)
actual force: n=  22 MOL[i].f[n]=  0.049442881236
all forces: n= 

s=  0 force(s,n)=  (0.049442881236-0j)
s=  1 force(s,n)=  (0.0497231081485-0j)
actual force: n=  23 MOL[i].f[n]=  0.0664015137066
all forces: n= 

s=  0 force(s,n)=  (0.0664015137066-0j)
s=  1 force(s,n)=  (0.0666262626587-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0546507976264
all forces: n= 

s=  0 force(s,n)=  (-0.0546507976264-0j)
s=  1 force(s,n)=  (-0.0536637993498-0j)
actual force: n=  25 MOL[i].f[n]=  -0.028380407057
all forces: n= 

s=  0 force(s,n)=  (-0.028380407057-0j)
s=  1 force(s,n)=  (-0.0279236663815-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00662906726777
all forces: n= 

s=  0 force(s,n)=  (-0.00662906726777-0j)
s=  1 force(s,n)=  (-0.00600009124503-0j)
actual force: n=  27 MOL[i].f[n]=  0.00291616872948
all forces: n= 

s=  0 force(s,n)=  (0.00291616872948-0j)
s=  1 force(s,n)=  (0.00318890655227-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00924337928058
all forces: n= 

s=  0 force(s,n)=  (-0.00924337928058-0j)
s=  1 force(s,n)=  (-0.0100220499761-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0305705642304
all forces: n= 

s=  0 force(s,n)=  (-0.0305705642304-0j)
s=  1 force(s,n)=  (-0.0300358032748-0j)
actual force: n=  30 MOL[i].f[n]=  -0.00826389067709
all forces: n= 

s=  0 force(s,n)=  (-0.00826389067709-0j)
s=  1 force(s,n)=  (-0.0083804540117-0j)
actual force: n=  31 MOL[i].f[n]=  0.0116586671623
all forces: n= 

s=  0 force(s,n)=  (0.0116586671623-0j)
s=  1 force(s,n)=  (0.0114184485991-0j)
actual force: n=  32 MOL[i].f[n]=  0.0223474999034
all forces: n= 

s=  0 force(s,n)=  (0.0223474999034-0j)
s=  1 force(s,n)=  (0.0225949783169-0j)
actual force: n=  33 MOL[i].f[n]=  0.0153595202277
all forces: n= 

s=  0 force(s,n)=  (0.0153595202277-0j)
s=  1 force(s,n)=  (0.121983166628-0j)
actual force: n=  34 MOL[i].f[n]=  -0.00682269633029
all forces: n= 

s=  0 force(s,n)=  (-0.00682269633029-0j)
s=  1 force(s,n)=  (0.000879076192364-0j)
actual force: n=  35 MOL[i].f[n]=  0.0186101519134
all forces: n= 

s=  0 force(s,n)=  (0.0186101519134-0j)
s=  1 force(s,n)=  (0.0980184947253-0j)
actual force: n=  36 MOL[i].f[n]=  -0.00671990875386
all forces: n= 

s=  0 force(s,n)=  (-0.00671990875386-0j)
s=  1 force(s,n)=  (-0.0244243717964-0j)
actual force: n=  37 MOL[i].f[n]=  -0.000432609281817
all forces: n= 

s=  0 force(s,n)=  (-0.000432609281817-0j)
s=  1 force(s,n)=  (-0.00160793991882-0j)
actual force: n=  38 MOL[i].f[n]=  0.0129748367899
all forces: n= 

s=  0 force(s,n)=  (0.0129748367899-0j)
s=  1 force(s,n)=  (0.00842951242052-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0869080890436
all forces: n= 

s=  0 force(s,n)=  (-0.0869080890436-0j)
s=  1 force(s,n)=  (-0.202680433821-0j)
actual force: n=  40 MOL[i].f[n]=  0.00734137535826
all forces: n= 

s=  0 force(s,n)=  (0.00734137535826-0j)
s=  1 force(s,n)=  (0.000794178382759-0j)
actual force: n=  41 MOL[i].f[n]=  0.0411753969582
all forces: n= 

s=  0 force(s,n)=  (0.0411753969582-0j)
s=  1 force(s,n)=  (-0.0194162888746-0j)
actual force: n=  42 MOL[i].f[n]=  0.0099990889283
all forces: n= 

s=  0 force(s,n)=  (0.0099990889283-0j)
s=  1 force(s,n)=  (0.0251715134032-0j)
actual force: n=  43 MOL[i].f[n]=  -0.00416528108124
all forces: n= 

s=  0 force(s,n)=  (-0.00416528108124-0j)
s=  1 force(s,n)=  (-0.00287737832646-0j)
actual force: n=  44 MOL[i].f[n]=  -0.019530586387
all forces: n= 

s=  0 force(s,n)=  (-0.019530586387-0j)
s=  1 force(s,n)=  (-0.00845126069323-0j)
actual force: n=  45 MOL[i].f[n]=  0.140929839884
all forces: n= 

s=  0 force(s,n)=  (0.140929839884-0j)
s=  1 force(s,n)=  (0.132802885159-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0135137402079
all forces: n= 

s=  0 force(s,n)=  (-0.0135137402079-0j)
s=  1 force(s,n)=  (-0.0113377635107-0j)
actual force: n=  47 MOL[i].f[n]=  0.0333284939816
all forces: n= 

s=  0 force(s,n)=  (0.0333284939816-0j)
s=  1 force(s,n)=  (-0.0106384287096-0j)
actual force: n=  48 MOL[i].f[n]=  -0.108892818681
all forces: n= 

s=  0 force(s,n)=  (-0.108892818681-0j)
s=  1 force(s,n)=  (-0.0405897508111-0j)
actual force: n=  49 MOL[i].f[n]=  0.0226911183889
all forces: n= 

s=  0 force(s,n)=  (0.0226911183889-0j)
s=  1 force(s,n)=  (0.0240354230185-0j)
actual force: n=  50 MOL[i].f[n]=  0.0811944070142
all forces: n= 

s=  0 force(s,n)=  (0.0811944070142-0j)
s=  1 force(s,n)=  (0.0177262983288-0j)
actual force: n=  51 MOL[i].f[n]=  -0.248313903781
all forces: n= 

s=  0 force(s,n)=  (-0.248313903781-0j)
s=  1 force(s,n)=  (-0.177278706108-0j)
actual force: n=  52 MOL[i].f[n]=  0.0728793882162
all forces: n= 

s=  0 force(s,n)=  (0.0728793882162-0j)
s=  1 force(s,n)=  (0.0554672606976-0j)
actual force: n=  53 MOL[i].f[n]=  0.162009816846
all forces: n= 

s=  0 force(s,n)=  (0.162009816846-0j)
s=  1 force(s,n)=  (0.143193685426-0j)
actual force: n=  54 MOL[i].f[n]=  0.149595044169
all forces: n= 

s=  0 force(s,n)=  (0.149595044169-0j)
s=  1 force(s,n)=  (0.0836149637648-0j)
actual force: n=  55 MOL[i].f[n]=  0.0256552267642
all forces: n= 

s=  0 force(s,n)=  (0.0256552267642-0j)
s=  1 force(s,n)=  (0.0306802984917-0j)
actual force: n=  56 MOL[i].f[n]=  0.0569226015428
all forces: n= 

s=  0 force(s,n)=  (0.0569226015428-0j)
s=  1 force(s,n)=  (0.0926858995223-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0343786719874
all forces: n= 

s=  0 force(s,n)=  (-0.0343786719874-0j)
s=  1 force(s,n)=  (-0.0302090087318-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0124912814224
all forces: n= 

s=  0 force(s,n)=  (-0.0124912814224-0j)
s=  1 force(s,n)=  (-0.0139480299057-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0515475693495
all forces: n= 

s=  0 force(s,n)=  (-0.0515475693495-0j)
s=  1 force(s,n)=  (-0.053827255319-0j)
actual force: n=  60 MOL[i].f[n]=  0.0116621875277
all forces: n= 

s=  0 force(s,n)=  (0.0116621875277-0j)
s=  1 force(s,n)=  (-0.0307607651934-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0789844769905
all forces: n= 

s=  0 force(s,n)=  (-0.0789844769905-0j)
s=  1 force(s,n)=  (-0.0562750033929-0j)
actual force: n=  62 MOL[i].f[n]=  -0.210532790687
all forces: n= 

s=  0 force(s,n)=  (-0.210532790687-0j)
s=  1 force(s,n)=  (-0.158445746933-0j)
actual force: n=  63 MOL[i].f[n]=  0.125775087882
all forces: n= 

s=  0 force(s,n)=  (0.125775087882-0j)
s=  1 force(s,n)=  (0.126527804919-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00268027074418
all forces: n= 

s=  0 force(s,n)=  (-0.00268027074418-0j)
s=  1 force(s,n)=  (-0.00116863696547-0j)
actual force: n=  65 MOL[i].f[n]=  0.020278957464
all forces: n= 

s=  0 force(s,n)=  (0.020278957464-0j)
s=  1 force(s,n)=  (0.019798523369-0j)
actual force: n=  66 MOL[i].f[n]=  0.0306300924708
all forces: n= 

s=  0 force(s,n)=  (0.0306300924708-0j)
s=  1 force(s,n)=  (0.0446700684881-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0185102076456
all forces: n= 

s=  0 force(s,n)=  (-0.0185102076456-0j)
s=  1 force(s,n)=  (-0.025355096748-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0488683594246
all forces: n= 

s=  0 force(s,n)=  (-0.0488683594246-0j)
s=  1 force(s,n)=  (-0.0355823870766-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0175842636889
all forces: n= 

s=  0 force(s,n)=  (-0.0175842636889-0j)
s=  1 force(s,n)=  (-0.0183532934798-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00251351742392
all forces: n= 

s=  0 force(s,n)=  (-0.00251351742392-0j)
s=  1 force(s,n)=  (-0.00043570532572-0j)
actual force: n=  71 MOL[i].f[n]=  0.00795066214619
all forces: n= 

s=  0 force(s,n)=  (0.00795066214619-0j)
s=  1 force(s,n)=  (0.00722454234777-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0093176728546
all forces: n= 

s=  0 force(s,n)=  (-0.0093176728546-0j)
s=  1 force(s,n)=  (-0.00911054455575-0j)
actual force: n=  73 MOL[i].f[n]=  0.0091239235993
all forces: n= 

s=  0 force(s,n)=  (0.0091239235993-0j)
s=  1 force(s,n)=  (0.0087752920542-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0132174063433
all forces: n= 

s=  0 force(s,n)=  (-0.0132174063433-0j)
s=  1 force(s,n)=  (-0.0130300834583-0j)
actual force: n=  75 MOL[i].f[n]=  0.0139732557043
all forces: n= 

s=  0 force(s,n)=  (0.0139732557043-0j)
s=  1 force(s,n)=  (0.0137148438406-0j)
actual force: n=  76 MOL[i].f[n]=  0.00634587035349
all forces: n= 

s=  0 force(s,n)=  (0.00634587035349-0j)
s=  1 force(s,n)=  (0.00506248694445-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0384063827318
all forces: n= 

s=  0 force(s,n)=  (-0.0384063827318-0j)
s=  1 force(s,n)=  (-0.0377044504623-0j)
half  4.94393156851 9.24796366298 0.0461295583887 -113.55224124
end  4.94393156851 9.70925924687 0.0461295583887 0.203295602552
Hopping probability matrix = 

     0.92942174    0.070578258
    0.044920791     0.95507921
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.94393156851 9.70925924687 0.0461295583887
n= 0 D(0,1,n)=  -5.04803439203
n= 1 D(0,1,n)=  -4.19132474257
n= 2 D(0,1,n)=  0.819762516317
n= 3 D(0,1,n)=  1.63488011871
n= 4 D(0,1,n)=  -1.86529691567
n= 5 D(0,1,n)=  -2.55921295027
n= 6 D(0,1,n)=  -1.81025353493
n= 7 D(0,1,n)=  0.0996135914616
n= 8 D(0,1,n)=  0.799041175666
n= 9 D(0,1,n)=  -0.463648193531
n= 10 D(0,1,n)=  1.86869156393
n= 11 D(0,1,n)=  3.16317325217
n= 12 D(0,1,n)=  -3.08177918424
n= 13 D(0,1,n)=  -0.326728534432
n= 14 D(0,1,n)=  1.13122959618
n= 15 D(0,1,n)=  4.49188739458
n= 16 D(0,1,n)=  3.94220854707
n= 17 D(0,1,n)=  -1.32540018866
n= 18 D(0,1,n)=  2.18232047815
n= 19 D(0,1,n)=  1.24509613866
n= 20 D(0,1,n)=  1.42196217393
n= 21 D(0,1,n)=  0.702867933044
n= 22 D(0,1,n)=  0.578776422971
n= 23 D(0,1,n)=  0.456736370903
n= 24 D(0,1,n)=  -0.383341385735
n= 25 D(0,1,n)=  -0.306874260335
n= 26 D(0,1,n)=  -0.653297378337
n= 27 D(0,1,n)=  -0.322079844497
n= 28 D(0,1,n)=  -0.651068721223
n= 29 D(0,1,n)=  -0.59222269015
n= 30 D(0,1,n)=  0.355336543975
n= 31 D(0,1,n)=  -0.272987239917
n= 32 D(0,1,n)=  -0.252448240204
n= 33 D(0,1,n)=  1.75313289093
n= 34 D(0,1,n)=  -0.652893342064
n= 35 D(0,1,n)=  -2.76693168608
n= 36 D(0,1,n)=  -0.343530905883
n= 37 D(0,1,n)=  0.0156888667124
n= 38 D(0,1,n)=  1.05166396173
n= 39 D(0,1,n)=  2.81922224346
n= 40 D(0,1,n)=  -0.115503581484
n= 41 D(0,1,n)=  4.15775680267
n= 42 D(0,1,n)=  -0.00940785249642
n= 43 D(0,1,n)=  -0.0839439444147
n= 44 D(0,1,n)=  -0.00815385769514
n= 45 D(0,1,n)=  0.109199175621
n= 46 D(0,1,n)=  1.63471829407
n= 47 D(0,1,n)=  -5.39346042719
n= 48 D(0,1,n)=  4.64202937947
n= 49 D(0,1,n)=  -2.49358900302
n= 50 D(0,1,n)=  -1.24502889634
n= 51 D(0,1,n)=  -3.56760281092
n= 52 D(0,1,n)=  0.492440370129
n= 53 D(0,1,n)=  -0.362724266112
n= 54 D(0,1,n)=  -3.20825232123
n= 55 D(0,1,n)=  3.93355305034
n= 56 D(0,1,n)=  3.12516130417
n= 57 D(0,1,n)=  -1.71099569329
n= 58 D(0,1,n)=  -2.24247449766
n= 59 D(0,1,n)=  -1.1541703936
n= 60 D(0,1,n)=  1.00781944604
n= 61 D(0,1,n)=  0.606659603287
n= 62 D(0,1,n)=  1.56391118177
n= 63 D(0,1,n)=  -0.0229036194969
n= 64 D(0,1,n)=  0.0563935174627
n= 65 D(0,1,n)=  0.221892387345
n= 66 D(0,1,n)=  -0.802065821307
n= 67 D(0,1,n)=  -1.49565494758
n= 68 D(0,1,n)=  -1.78656062248
n= 69 D(0,1,n)=  0.877411086527
n= 70 D(0,1,n)=  0.417711787463
n= 71 D(0,1,n)=  0.36298937947
n= 72 D(0,1,n)=  0.199789985038
n= 73 D(0,1,n)=  -0.130854524532
n= 74 D(0,1,n)=  -0.209420130902
n= 75 D(0,1,n)=  -0.00200111595539
n= 76 D(0,1,n)=  -0.0623574986645
n= 77 D(0,1,n)=  0.0337516256918
v=  [-4.3158388797776034e-05, 0.0001451643173814061, -0.00014159430315934852, 0.00046452883813380072, 0.00014507092344701888, 0.00049951371648510338, -0.00031211116854510637, 0.00031913542136835, -0.00047976684107773249, 0.0003991465283874922, -0.0009300849169810348, -0.00049657607002127414, -0.0011420141834159591, -0.00039269537107173891, -8.6698560777932258e-05, 0.00079880732704350817, 7.3313841393534507e-06, 0.00061674712169408174, -0.0029659881039133629, 0.00085756043122316497, -0.0020440892419743371, 5.901644376338075e-05, 0.00072786609607192263, -0.0019781857605904048, 0.00036033464408920777, -0.001427431591752084, -0.00056520090302176085, -0.00055424673725201952, -0.0012577837982346446, -0.0018907426531903219, 0.00064431232822096285, 0.00073446577105369529, 0.0013255485572616441, -0.0002190782871596828, 0.00028466669080365738, 0.00066810918844996642, -0.0029384084457687479, -0.0033738793016157486, 0.0013153440761954603, -0.00010348455085735723, 0.0005735739667782181, 0.00061014609425048437, 0.0004720414441652929, -0.0039782044142692759, -0.001199307871207428, 0.00013391965915008941, 0.00020028464088714645, -0.0001124220173390013, -0.00064942658139174924, 0.00013918842940634856, -0.00063441846049188343, -0.00029323071663060952, 0.00049210990419420889, 1.371705624415419e-05, -0.00011202858699998202, -0.0004552861499667202, -0.00010482582332458617, 0.0016673472271526042, 0.0023346138827901649, -0.00074394445660997798, 0.0010729216405378134, -0.001075565775490543, -8.0970059615491355e-05, 0.0011167854233786491, 9.3860154351328606e-05, 0.00020019002882821425, -1.0642645584590943e-06, 0.000762822331288595, 4.5136893081062651e-05, 0.0026212606197314752, 0.0013588455193132977, 0.0008893077626174156, -0.00040178930551226311, -0.0016613038541261256, -7.0282986109006899e-05, 0.00063280609762606476, 0.0013214552817135659, -0.0015364279001876407]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999864
Pold_max = 1.9999911
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999911
den_err = 1.9998718
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999927
Pold_max = 1.9999864
den_err = 1.9999413
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999934
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999942
Pold_max = 1.9999927
den_err = 1.9999938
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999966
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999944
Pold_max = 1.9999942
den_err = 1.9999966
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999829
Pold_max = 1.9999998
den_err = 0.39999937
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999311
Pold_max = 1.6003664
den_err = 0.31999542
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9327326
Pold_max = 1.4914244
den_err = 0.25598505
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5436966
Pold_max = 1.4172395
den_err = 0.19054088
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5311731
Pold_max = 1.3646558
den_err = 0.13165481
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5234855
Pold_max = 1.3400925
den_err = 0.10684266
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5185923
Pold_max = 1.3783086
den_err = 0.086297760
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5154312
Pold_max = 1.4073440
den_err = 0.069527933
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5133737
Pold_max = 1.4295937
den_err = 0.055936166
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5120305
Pold_max = 1.4467612
den_err = 0.044962457
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5111535
Pold_max = 1.4600837
den_err = 0.036122037
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5105819
Pold_max = 1.4704730
den_err = 0.029009562
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5102101
Pold_max = 1.4786091
den_err = 0.023291896
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5099684
Pold_max = 1.4850037
den_err = 0.018697803
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5098106
Pold_max = 1.4900450
den_err = 0.015007638
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5097058
Pold_max = 1.4940297
den_err = 0.012044109
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5096338
Pold_max = 1.4971858
den_err = 0.0096644004
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5095813
Pold_max = 1.4996898
den_err = 0.0077536174
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5095397
Pold_max = 1.5016786
den_err = 0.0062194046
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5095035
Pold_max = 1.5032592
den_err = 0.0049875642
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5094695
Pold_max = 1.5045153
den_err = 0.0040122548
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5094356
Pold_max = 1.5055129
den_err = 0.0032388763
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5094010
Pold_max = 1.5063042
den_err = 0.0026153807
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5093652
Pold_max = 1.5069305
den_err = 0.0021264608
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5093282
Pold_max = 1.5074246
den_err = 0.0017900592
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5092901
Pold_max = 1.5078127
den_err = 0.0015132259
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5092512
Pold_max = 1.5081158
den_err = 0.0012847494
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5092119
Pold_max = 1.5083507
den_err = 0.0010955863
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5091725
Pold_max = 1.5085308
den_err = 0.00093843867
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5091334
Pold_max = 1.5086670
den_err = 0.00080741303
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5090947
Pold_max = 1.5087681
den_err = 0.00069774640
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5090569
Pold_max = 1.5088412
den_err = 0.00060558578
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5090199
Pold_max = 1.5088919
den_err = 0.00052781082
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5089842
Pold_max = 1.5089249
den_err = 0.00046189128
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5089497
Pold_max = 1.5089439
den_err = 0.00040577239
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5089166
Pold_max = 1.5089519
den_err = 0.00036122087
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5088849
Pold_max = 1.5089515
den_err = 0.00032612582
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5088546
Pold_max = 1.5089445
den_err = 0.00029467465
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5088259
Pold_max = 1.5089326
den_err = 0.00026645532
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5087987
Pold_max = 1.5089170
den_err = 0.00024110680
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5087730
Pold_max = 1.5088988
den_err = 0.00021831233
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5087487
Pold_max = 1.5088788
den_err = 0.00019779356
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5087258
Pold_max = 1.5088576
den_err = 0.00017930551
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5087043
Pold_max = 1.5088358
den_err = 0.00016263214
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5086841
Pold_max = 1.5088138
den_err = 0.00014758264
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5086652
Pold_max = 1.5087919
den_err = 0.00013398817
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5086475
Pold_max = 1.5087704
den_err = 0.00012169902
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5086310
Pold_max = 1.5087493
den_err = 0.00011058226
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5086156
Pold_max = 1.5087290
den_err = 0.00010051966
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5086011
Pold_max = 1.5087094
den_err = 9.1405835e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5085877
Pold_max = 1.5086906
den_err = 8.3146776e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5085752
Pold_max = 1.5086727
den_err = 7.5658454e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5085636
Pold_max = 1.5086557
den_err = 6.8865671e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5085528
Pold_max = 1.5086396
den_err = 6.2701043e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5085427
Pold_max = 1.5086244
den_err = 5.7104115e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5085333
Pold_max = 1.5086101
den_err = 5.2020587e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5085247
Pold_max = 1.5085966
den_err = 4.7401634e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5085166
Pold_max = 1.5085840
den_err = 4.3203316e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5085092
Pold_max = 1.5085721
den_err = 3.9386048e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5085022
Pold_max = 1.5085610
den_err = 3.5914142e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5084958
Pold_max = 1.5085506
den_err = 3.2755396e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5084899
Pold_max = 1.5085410
den_err = 2.9880736e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5084844
Pold_max = 1.5085319
den_err = 2.7263889e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5084793
Pold_max = 1.5085235
den_err = 2.4881105e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5084745
Pold_max = 1.5085157
den_err = 2.2710898e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5084702
Pold_max = 1.5085084
den_err = 2.0733819e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5084661
Pold_max = 1.5085016
den_err = 1.8932258e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5084624
Pold_max = 1.5084953
den_err = 1.7290259e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5084589
Pold_max = 1.5084895
den_err = 1.5793361e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5084557
Pold_max = 1.5084841
den_err = 1.4428451e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5084528
Pold_max = 1.5084790
den_err = 1.3183633e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5084500
Pold_max = 1.5084744
den_err = 1.2048112e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5084475
Pold_max = 1.5084701
den_err = 1.1012089e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5084452
Pold_max = 1.5084661
den_err = 1.0066666e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5084430
Pold_max = 1.5084623
den_err = 9.2037596e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7550000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.82713
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3540000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -509.18262
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3390000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.192
actual force: n=  0 MOL[i].f[n]=  -0.235011893748
all forces: n= 

s=  0 force(s,n)=  (-0.235011893748-0j)
s=  1 force(s,n)=  (-0.238670045546-0j)
actual force: n=  1 MOL[i].f[n]=  -0.139669960183
all forces: n= 

s=  0 force(s,n)=  (-0.139669960183-0j)
s=  1 force(s,n)=  (-0.140711033256-0j)
actual force: n=  2 MOL[i].f[n]=  0.04817736222
all forces: n= 

s=  0 force(s,n)=  (0.04817736222-0j)
s=  1 force(s,n)=  (0.0465744244398-0j)
actual force: n=  3 MOL[i].f[n]=  0.0171808046854
all forces: n= 

s=  0 force(s,n)=  (0.0171808046854-0j)
s=  1 force(s,n)=  (0.0196019495291-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0907183200131
all forces: n= 

s=  0 force(s,n)=  (-0.0907183200131-0j)
s=  1 force(s,n)=  (-0.0902039640851-0j)
actual force: n=  5 MOL[i].f[n]=  -0.170540633286
all forces: n= 

s=  0 force(s,n)=  (-0.170540633286-0j)
s=  1 force(s,n)=  (-0.1691067898-0j)
actual force: n=  6 MOL[i].f[n]=  0.0445566587381
all forces: n= 

s=  0 force(s,n)=  (0.0445566587381-0j)
s=  1 force(s,n)=  (0.0178746378249-0j)
actual force: n=  7 MOL[i].f[n]=  0.0219176475918
all forces: n= 

s=  0 force(s,n)=  (0.0219176475918-0j)
s=  1 force(s,n)=  (0.00673890053493-0j)
actual force: n=  8 MOL[i].f[n]=  -0.11081432722
all forces: n= 

s=  0 force(s,n)=  (-0.11081432722-0j)
s=  1 force(s,n)=  (-0.106301494999-0j)
actual force: n=  9 MOL[i].f[n]=  0.0774756136473
all forces: n= 

s=  0 force(s,n)=  (0.0774756136473-0j)
s=  1 force(s,n)=  (0.0802440097146-0j)
actual force: n=  10 MOL[i].f[n]=  0.0414688199139
all forces: n= 

s=  0 force(s,n)=  (0.0414688199139-0j)
s=  1 force(s,n)=  (0.044635174387-0j)
actual force: n=  11 MOL[i].f[n]=  0.00432216846994
all forces: n= 

s=  0 force(s,n)=  (0.00432216846994-0j)
s=  1 force(s,n)=  (-0.00186255028942-0j)
actual force: n=  12 MOL[i].f[n]=  0.0366877476644
all forces: n= 

s=  0 force(s,n)=  (0.0366877476644-0j)
s=  1 force(s,n)=  (0.0309188943816-0j)
actual force: n=  13 MOL[i].f[n]=  0.0157826687781
all forces: n= 

s=  0 force(s,n)=  (0.0157826687781-0j)
s=  1 force(s,n)=  (0.0150547780251-0j)
actual force: n=  14 MOL[i].f[n]=  0.0854617626289
all forces: n= 

s=  0 force(s,n)=  (0.0854617626289-0j)
s=  1 force(s,n)=  (0.0866876817401-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0574525738709
all forces: n= 

s=  0 force(s,n)=  (-0.0574525738709-0j)
s=  1 force(s,n)=  (-0.0528451899646-0j)
actual force: n=  16 MOL[i].f[n]=  0.0176429774079
all forces: n= 

s=  0 force(s,n)=  (0.0176429774079-0j)
s=  1 force(s,n)=  (0.0207361853963-0j)
actual force: n=  17 MOL[i].f[n]=  0.00819229760163
all forces: n= 

s=  0 force(s,n)=  (0.00819229760163-0j)
s=  1 force(s,n)=  (0.00867030330986-0j)
actual force: n=  18 MOL[i].f[n]=  0.136948580213
all forces: n= 

s=  0 force(s,n)=  (0.136948580213-0j)
s=  1 force(s,n)=  (0.13682078463-0j)
actual force: n=  19 MOL[i].f[n]=  0.0788736325003
all forces: n= 

s=  0 force(s,n)=  (0.0788736325003-0j)
s=  1 force(s,n)=  (0.0785661990259-0j)
actual force: n=  20 MOL[i].f[n]=  0.0102962342779
all forces: n= 

s=  0 force(s,n)=  (0.0102962342779-0j)
s=  1 force(s,n)=  (0.0113067055271-0j)
actual force: n=  21 MOL[i].f[n]=  0.0258498635471
all forces: n= 

s=  0 force(s,n)=  (0.0258498635471-0j)
s=  1 force(s,n)=  (0.02323888201-0j)
actual force: n=  22 MOL[i].f[n]=  0.067537450462
all forces: n= 

s=  0 force(s,n)=  (0.067537450462-0j)
s=  1 force(s,n)=  (0.0678669060046-0j)
actual force: n=  23 MOL[i].f[n]=  0.0864584893413
all forces: n= 

s=  0 force(s,n)=  (0.0864584893413-0j)
s=  1 force(s,n)=  (0.0865835799482-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0528105217742
all forces: n= 

s=  0 force(s,n)=  (-0.0528105217742-0j)
s=  1 force(s,n)=  (-0.0517870535802-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0276905389929
all forces: n= 

s=  0 force(s,n)=  (-0.0276905389929-0j)
s=  1 force(s,n)=  (-0.0275120031415-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00500904908933
all forces: n= 

s=  0 force(s,n)=  (-0.00500904908933-0j)
s=  1 force(s,n)=  (-0.00445649351311-0j)
actual force: n=  27 MOL[i].f[n]=  0.0123825462729
all forces: n= 

s=  0 force(s,n)=  (0.0123825462729-0j)
s=  1 force(s,n)=  (0.0126608695213-0j)
actual force: n=  28 MOL[i].f[n]=  0.00422815394108
all forces: n= 

s=  0 force(s,n)=  (0.00422815394108-0j)
s=  1 force(s,n)=  (0.00365110370686-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0109099224926
all forces: n= 

s=  0 force(s,n)=  (-0.0109099224926-0j)
s=  1 force(s,n)=  (-0.0105150698129-0j)
actual force: n=  30 MOL[i].f[n]=  -0.00318271233188
all forces: n= 

s=  0 force(s,n)=  (-0.00318271233188-0j)
s=  1 force(s,n)=  (-0.00322750568732-0j)
actual force: n=  31 MOL[i].f[n]=  0.00913963391855
all forces: n= 

s=  0 force(s,n)=  (0.00913963391855-0j)
s=  1 force(s,n)=  (0.00864059078974-0j)
actual force: n=  32 MOL[i].f[n]=  0.0141170956631
all forces: n= 

s=  0 force(s,n)=  (0.0141170956631-0j)
s=  1 force(s,n)=  (0.0144413987279-0j)
actual force: n=  33 MOL[i].f[n]=  0.0356112327778
all forces: n= 

s=  0 force(s,n)=  (0.0356112327778-0j)
s=  1 force(s,n)=  (0.140622052827-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0627669131305
all forces: n= 

s=  0 force(s,n)=  (-0.0627669131305-0j)
s=  1 force(s,n)=  (-0.0552442826539-0j)
actual force: n=  35 MOL[i].f[n]=  0.00692661755337
all forces: n= 

s=  0 force(s,n)=  (0.00692661755337-0j)
s=  1 force(s,n)=  (0.0893696927656-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0162704718084
all forces: n= 

s=  0 force(s,n)=  (-0.0162704718084-0j)
s=  1 force(s,n)=  (-0.0347960152103-0j)
actual force: n=  37 MOL[i].f[n]=  0.054704192973
all forces: n= 

s=  0 force(s,n)=  (0.054704192973-0j)
s=  1 force(s,n)=  (0.0530409574903-0j)
actual force: n=  38 MOL[i].f[n]=  0.011829572648
all forces: n= 

s=  0 force(s,n)=  (0.011829572648-0j)
s=  1 force(s,n)=  (0.00817919484806-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0660203258695
all forces: n= 

s=  0 force(s,n)=  (-0.0660203258695-0j)
s=  1 force(s,n)=  (-0.180450894612-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0588806733265
all forces: n= 

s=  0 force(s,n)=  (-0.0588806733265-0j)
s=  1 force(s,n)=  (-0.0646952689248-0j)
actual force: n=  41 MOL[i].f[n]=  0.033848777707
all forces: n= 

s=  0 force(s,n)=  (0.033848777707-0j)
s=  1 force(s,n)=  (-0.0301934882772-0j)
actual force: n=  42 MOL[i].f[n]=  -0.00385037085394
all forces: n= 

s=  0 force(s,n)=  (-0.00385037085394-0j)
s=  1 force(s,n)=  (0.0111953769135-0j)
actual force: n=  43 MOL[i].f[n]=  0.0625840707303
all forces: n= 

s=  0 force(s,n)=  (0.0625840707303-0j)
s=  1 force(s,n)=  (0.0634249197547-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0181099879967
all forces: n= 

s=  0 force(s,n)=  (-0.0181099879967-0j)
s=  1 force(s,n)=  (-0.00883231668339-0j)
actual force: n=  45 MOL[i].f[n]=  0.115209434508
all forces: n= 

s=  0 force(s,n)=  (0.115209434508-0j)
s=  1 force(s,n)=  (0.10631633759-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0187672105358
all forces: n= 

s=  0 force(s,n)=  (-0.0187672105358-0j)
s=  1 force(s,n)=  (-0.0137752220779-0j)
actual force: n=  47 MOL[i].f[n]=  0.0378419166512
all forces: n= 

s=  0 force(s,n)=  (0.0378419166512-0j)
s=  1 force(s,n)=  (-0.00783776915859-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0830082398022
all forces: n= 

s=  0 force(s,n)=  (-0.0830082398022-0j)
s=  1 force(s,n)=  (-0.0158944466292-0j)
actual force: n=  49 MOL[i].f[n]=  0.0330987041192
all forces: n= 

s=  0 force(s,n)=  (0.0330987041192-0j)
s=  1 force(s,n)=  (0.0344082114272-0j)
actual force: n=  50 MOL[i].f[n]=  0.0993452768892
all forces: n= 

s=  0 force(s,n)=  (0.0993452768892-0j)
s=  1 force(s,n)=  (0.037232656207-0j)
actual force: n=  51 MOL[i].f[n]=  -0.21246759493
all forces: n= 

s=  0 force(s,n)=  (-0.21246759493-0j)
s=  1 force(s,n)=  (-0.142924939758-0j)
actual force: n=  52 MOL[i].f[n]=  0.0632669752049
all forces: n= 

s=  0 force(s,n)=  (0.0632669752049-0j)
s=  1 force(s,n)=  (0.0494808689593-0j)
actual force: n=  53 MOL[i].f[n]=  0.165100198093
all forces: n= 

s=  0 force(s,n)=  (0.165100198093-0j)
s=  1 force(s,n)=  (0.149990224608-0j)
actual force: n=  54 MOL[i].f[n]=  0.201129317523
all forces: n= 

s=  0 force(s,n)=  (0.201129317523-0j)
s=  1 force(s,n)=  (0.136280609159-0j)
actual force: n=  55 MOL[i].f[n]=  0.0453964301364
all forces: n= 

s=  0 force(s,n)=  (0.0453964301364-0j)
s=  1 force(s,n)=  (0.0466743177035-0j)
actual force: n=  56 MOL[i].f[n]=  0.0745269363444
all forces: n= 

s=  0 force(s,n)=  (0.0745269363444-0j)
s=  1 force(s,n)=  (0.104630923664-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0383963945609
all forces: n= 

s=  0 force(s,n)=  (-0.0383963945609-0j)
s=  1 force(s,n)=  (-0.0346640573793-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0194204053281
all forces: n= 

s=  0 force(s,n)=  (-0.0194204053281-0j)
s=  1 force(s,n)=  (-0.0204504995105-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0666813106013
all forces: n= 

s=  0 force(s,n)=  (-0.0666813106013-0j)
s=  1 force(s,n)=  (-0.0688793618356-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0159461446819
all forces: n= 

s=  0 force(s,n)=  (-0.0159461446819-0j)
s=  1 force(s,n)=  (-0.0598056605489-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0713188490718
all forces: n= 

s=  0 force(s,n)=  (-0.0713188490718-0j)
s=  1 force(s,n)=  (-0.0531468936254-0j)
actual force: n=  62 MOL[i].f[n]=  -0.211995158986
all forces: n= 

s=  0 force(s,n)=  (-0.211995158986-0j)
s=  1 force(s,n)=  (-0.161532730097-0j)
actual force: n=  63 MOL[i].f[n]=  0.100130559826
all forces: n= 

s=  0 force(s,n)=  (0.100130559826-0j)
s=  1 force(s,n)=  (0.100959163498-0j)
actual force: n=  64 MOL[i].f[n]=  -6.50778503506e-05
all forces: n= 

s=  0 force(s,n)=  (-6.50778503506e-05-0j)
s=  1 force(s,n)=  (0.00117286567509-0j)
actual force: n=  65 MOL[i].f[n]=  0.0107768504692
all forces: n= 

s=  0 force(s,n)=  (0.0107768504692-0j)
s=  1 force(s,n)=  (0.0103647411836-0j)
actual force: n=  66 MOL[i].f[n]=  0.0546282332959
all forces: n= 

s=  0 force(s,n)=  (0.0546282332959-0j)
s=  1 force(s,n)=  (0.0725002542034-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0252643475115
all forces: n= 

s=  0 force(s,n)=  (-0.0252643475115-0j)
s=  1 force(s,n)=  (-0.0285867549631-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0704627362607
all forces: n= 

s=  0 force(s,n)=  (-0.0704627362607-0j)
s=  1 force(s,n)=  (-0.0518243685895-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0702924698819
all forces: n= 

s=  0 force(s,n)=  (-0.0702924698819-0j)
s=  1 force(s,n)=  (-0.0709372944727-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0163134766661
all forces: n= 

s=  0 force(s,n)=  (-0.0163134766661-0j)
s=  1 force(s,n)=  (-0.0139080749825-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00510627261381
all forces: n= 

s=  0 force(s,n)=  (-0.00510627261381-0j)
s=  1 force(s,n)=  (-0.005951453455-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0047406256222
all forces: n= 

s=  0 force(s,n)=  (-0.0047406256222-0j)
s=  1 force(s,n)=  (-0.00464468527075-0j)
actual force: n=  73 MOL[i].f[n]=  0.00931846005159
all forces: n= 

s=  0 force(s,n)=  (0.00931846005159-0j)
s=  1 force(s,n)=  (0.00910858678137-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00649912649222
all forces: n= 

s=  0 force(s,n)=  (-0.00649912649222-0j)
s=  1 force(s,n)=  (-0.00629972076777-0j)
actual force: n=  75 MOL[i].f[n]=  0.00165974703728
all forces: n= 

s=  0 force(s,n)=  (0.00165974703728-0j)
s=  1 force(s,n)=  (0.00141396685578-0j)
actual force: n=  76 MOL[i].f[n]=  0.00591595488075
all forces: n= 

s=  0 force(s,n)=  (0.00591595488075-0j)
s=  1 force(s,n)=  (0.00503343155831-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0210930315189
all forces: n= 

s=  0 force(s,n)=  (-0.0210930315189-0j)
s=  1 force(s,n)=  (-0.0204379196904-0j)
half  4.95322214527 10.1705548308 0.0171808046854 -113.544257459
end  4.95322214527 10.3423628776 0.0171808046854 0.196107182534
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.95322214527 10.3423628776 0.0171808046854
n= 0 D(0,1,n)=  -7.6832671887
n= 1 D(0,1,n)=  -3.38807074461
n= 2 D(0,1,n)=  0.299713149047
n= 3 D(0,1,n)=  2.26937635193
n= 4 D(0,1,n)=  -1.11764326627
n= 5 D(0,1,n)=  -5.82335810007
n= 6 D(0,1,n)=  0.361459865436
n= 7 D(0,1,n)=  -1.88574094647
n= 8 D(0,1,n)=  -0.892379328399
n= 9 D(0,1,n)=  -3.1009033179
n= 10 D(0,1,n)=  2.5938216186
n= 11 D(0,1,n)=  2.64378719781
n= 12 D(0,1,n)=  0.0026309938129
n= 13 D(0,1,n)=  -2.50454206598
n= 14 D(0,1,n)=  -2.50655738175
n= 15 D(0,1,n)=  3.11189886233
n= 16 D(0,1,n)=  5.04402485307
n= 17 D(0,1,n)=  7.43923047553
n= 18 D(0,1,n)=  3.26611242085
n= 19 D(0,1,n)=  1.80723194358
n= 20 D(0,1,n)=  -0.434528374107
n= 21 D(0,1,n)=  0.944612831034
n= 22 D(0,1,n)=  0.159045315201
n= 23 D(0,1,n)=  -0.447785615266
n= 24 D(0,1,n)=  0.605307304457
n= 25 D(0,1,n)=  0.488142482438
n= 26 D(0,1,n)=  0.929163581266
n= 27 D(0,1,n)=  -0.821784076614
n= 28 D(0,1,n)=  0.102306030772
n= 29 D(0,1,n)=  0.72000628803
n= 30 D(0,1,n)=  0.03478767212
n= 31 D(0,1,n)=  -0.296733296289
n= 32 D(0,1,n)=  0.368033607277
n= 33 D(0,1,n)=  1.15767182808
n= 34 D(0,1,n)=  -0.297013381999
n= 35 D(0,1,n)=  0.503426280099
n= 36 D(0,1,n)=  -1.35097290611
n= 37 D(0,1,n)=  0.0211616550686
n= 38 D(0,1,n)=  -0.992034692718
n= 39 D(0,1,n)=  0.893927925705
n= 40 D(0,1,n)=  -2.6500459618
n= 41 D(0,1,n)=  3.58584944465
n= 42 D(0,1,n)=  0.0393573832869
n= 43 D(0,1,n)=  -0.0745463774539
n= 44 D(0,1,n)=  0.0112813832841
n= 45 D(0,1,n)=  -1.93705745196
n= 46 D(0,1,n)=  2.84802724772
n= 47 D(0,1,n)=  -9.0909890148
n= 48 D(0,1,n)=  2.6666402487
n= 49 D(0,1,n)=  4.39002921741
n= 50 D(0,1,n)=  11.2653171365
n= 51 D(0,1,n)=  3.86450965776
n= 52 D(0,1,n)=  -3.8397172312
n= 53 D(0,1,n)=  0.51115241381
n= 54 D(0,1,n)=  -1.41624014432
n= 55 D(0,1,n)=  -4.39751570544
n= 56 D(0,1,n)=  0.457860087698
n= 57 D(0,1,n)=  -1.69368793026
n= 58 D(0,1,n)=  -0.279621853859
n= 59 D(0,1,n)=  -3.03276923549
n= 60 D(0,1,n)=  -2.50023312666
n= 61 D(0,1,n)=  2.10292010829
n= 62 D(0,1,n)=  -0.182462336519
n= 63 D(0,1,n)=  0.409470899692
n= 64 D(0,1,n)=  -0.125322385515
n= 65 D(0,1,n)=  0.13057672485
n= 66 D(0,1,n)=  -1.31138954926
n= 67 D(0,1,n)=  0.409686741577
n= 68 D(0,1,n)=  -6.30300127419
n= 69 D(0,1,n)=  2.09746454505
n= 70 D(0,1,n)=  0.81359952079
n= 71 D(0,1,n)=  0.492253202964
n= 72 D(0,1,n)=  0.113408564479
n= 73 D(0,1,n)=  -0.0236965595924
n= 74 D(0,1,n)=  0.130864562121
n= 75 D(0,1,n)=  -0.0231016629415
n= 76 D(0,1,n)=  0.100213041955
n= 77 D(0,1,n)=  0.217349818322
v=  [-0.00025783655290392371, 1.7578899661987713e-05, -9.7585348940428264e-05, 0.0004802231230012741, 6.2201745719017566e-05, 0.00034372862205644012, -0.00027140964683041368, 0.00033915670740414358, -0.00058099327666297565, 0.00046991878691255074, -0.00089220406769810836, -0.00049262786477393186, -0.0011085007378274733, -0.00037827825241474385, -8.6311318923032813e-06, 0.0007463256722426365, 2.3447853560911937e-05, 0.00062423060425694334, -0.0014752940787509238, 0.0017161049486500107, -0.0019320140755440275, 0.00034039385622731689, 0.00146301554940733, -0.0010370795929664472, -0.00021451125173698753, -0.0017288448737743946, -0.00061972472165211306, -0.00041946193176763585, -0.0012117600730697457, -0.0020094978549556994, 0.00060966830161202068, 0.00083395126884695336, 0.0014792140434235067, -0.00019118362235321209, 0.00023550068709807129, 0.00067353488309242562, -0.0031155135685362362, -0.0027784206740826172, 0.0014441097285238019, -0.00015519898804165907, 0.00052745209685388286, 0.00063666020888779676, 0.0004301299119850823, -0.0032969728150584179, -0.0013964362449403402, 0.00023916092797855178, 0.00018314120938263815, -7.7854263922896657e-05, -0.00072525277147179521, 0.00016942336314214221, -0.00054366874857277557, -0.00048731516267330033, 0.00054990288594050207, 0.00016453243352094161, 7.1698593548629968e-05, -0.00041381751566387729, -3.6747116261275285e-05, 0.001249400024846804, 0.0021232215328736807, -0.0014697747729878485, 0.0010583551902604476, -0.0011407139658255773, -0.00027462294587885346, 0.0022067129497320734, 9.3151777801988686e-05, 0.00031749673313652323, 4.8837417630011079e-05, 0.00073974390893891953, -1.9229257146891002e-05, 0.0018561226043972972, 0.0011812722859286899, 0.00083372565972568251, -0.00045339131759270938, -0.0015598718224757203, -0.0001410263922522077, 0.00065087254992446863, 0.0013858508276926877, -0.0017660268928094598]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999856
Pold_max = 1.9999654
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999654
den_err = 1.9998345
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999924
Pold_max = 1.9999856
den_err = 1.9999370
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999937
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999943
Pold_max = 1.9999924
den_err = 1.9999939
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999968
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999943
Pold_max = 1.9999943
den_err = 1.9999968
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999825
Pold_max = 1.9999998
den_err = 0.39999936
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999286
Pold_max = 1.6003986
den_err = 0.31999534
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9305989
Pold_max = 1.5031382
den_err = 0.25598443
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5519326
Pold_max = 1.4267189
den_err = 0.19016778
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5395704
Pold_max = 1.3737892
den_err = 0.12993270
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5320891
Pold_max = 1.3435106
den_err = 0.10531475
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5273909
Pold_max = 1.3827225
den_err = 0.084992293
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5244025
Pold_max = 1.4125959
den_err = 0.068433101
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5224955
Pold_max = 1.4355549
den_err = 0.055026767
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5212824
Pold_max = 1.4533244
den_err = 0.044210739
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5205180
Pold_max = 1.4671586
den_err = 0.035501969
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5200440
Pold_max = 1.4779834
den_err = 0.028498293
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5197571
Pold_max = 1.4864903
den_err = 0.022870020
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5195895
Pold_max = 1.4932011
den_err = 0.018349143
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5194965
Pold_max = 1.4985123
den_err = 0.014718851
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5194489
Pold_max = 1.5027277
den_err = 0.011848151
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5194273
Pold_max = 1.5060815
den_err = 0.0095512714
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5194196
Pold_max = 1.5087550
den_err = 0.0077024014
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5194179
Pold_max = 1.5108894
den_err = 0.0062138292
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5194175
Pold_max = 1.5125955
den_err = 0.0050150108
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5194156
Pold_max = 1.5139600
den_err = 0.0040492334
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5194108
Pold_max = 1.5150515
den_err = 0.0032709143
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5194024
Pold_max = 1.5159243
den_err = 0.0026434191
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5193905
Pold_max = 1.5166216
den_err = 0.0021491076
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5193752
Pold_max = 1.5171778
den_err = 0.0018087524
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5193569
Pold_max = 1.5176203
den_err = 0.0015287169
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5193363
Pold_max = 1.5179713
den_err = 0.0012976404
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5193136
Pold_max = 1.5182484
den_err = 0.0011063607
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5192896
Pold_max = 1.5184660
den_err = 0.00094748507
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5192645
Pold_max = 1.5186355
den_err = 0.00081504422
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5192388
Pold_max = 1.5187663
den_err = 0.00070421468
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5192129
Pold_max = 1.5188660
den_err = 0.00061109503
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5191871
Pold_max = 1.5189405
den_err = 0.00053252611
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5191615
Pold_max = 1.5189950
den_err = 0.00046594658
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5191365
Pold_max = 1.5190334
den_err = 0.00040927668
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5191121
Pold_max = 1.5190590
den_err = 0.00036082495
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5190885
Pold_max = 1.5190745
den_err = 0.00031921310
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5190657
Pold_max = 1.5190820
den_err = 0.00028331570
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5190440
Pold_max = 1.5190833
den_err = 0.00025221167
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5190232
Pold_max = 1.5190798
den_err = 0.00022514524
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5190034
Pold_max = 1.5190726
den_err = 0.00020228359
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5189846
Pold_max = 1.5190627
den_err = 0.00018299771
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5189668
Pold_max = 1.5190509
den_err = 0.00016564640
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5189501
Pold_max = 1.5190376
den_err = 0.00015002170
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5189343
Pold_max = 1.5190235
den_err = 0.00013594005
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5189195
Pold_max = 1.5190088
den_err = 0.00012323913
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5189055
Pold_max = 1.5189939
den_err = 0.00011177517
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5188925
Pold_max = 1.5189790
den_err = 0.00010142061
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5188803
Pold_max = 1.5189643
den_err = 9.2062099e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5188689
Pold_max = 1.5189499
den_err = 8.3598763e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5188582
Pold_max = 1.5189360
den_err = 7.5940687e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5188483
Pold_max = 1.5189226
den_err = 6.9007617e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5188390
Pold_max = 1.5189097
den_err = 6.2727826e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5188304
Pold_max = 1.5188974
den_err = 5.7037128e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5188224
Pold_max = 1.5188857
den_err = 5.1878015e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5188150
Pold_max = 1.5188747
den_err = 4.7198911e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5188080
Pold_max = 1.5188642
den_err = 4.2953507e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5188016
Pold_max = 1.5188544
den_err = 3.9100185e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5187956
Pold_max = 1.5188451
den_err = 3.5601514e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5187901
Pold_max = 1.5188364
den_err = 3.2423793e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5187850
Pold_max = 1.5188282
den_err = 2.9536662e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5187802
Pold_max = 1.5188206
den_err = 2.6912751e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5187758
Pold_max = 1.5188135
den_err = 2.4527364e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5187718
Pold_max = 1.5188068
den_err = 2.2358211e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5187680
Pold_max = 1.5188006
den_err = 2.0385156e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5187645
Pold_max = 1.5187949
den_err = 1.8590004e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5187613
Pold_max = 1.5187895
den_err = 1.6956300e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5187583
Pold_max = 1.5187845
den_err = 1.5469161e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5187555
Pold_max = 1.5187798
den_err = 1.4115116e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5187530
Pold_max = 1.5187755
den_err = 1.2881969e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5187506
Pold_max = 1.5187715
den_err = 1.1758674e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5187484
Pold_max = 1.5187678
den_err = 1.0735220e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5187464
Pold_max = 1.5187644
den_err = 9.8025344e-06
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5187445
Pold_max = 1.5187612
den_err = 8.9523895e-06
Using constant lamb_min = 0.20000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7700000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7280000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.69118
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -509.02386
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 3.3860000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.207
actual force: n=  0 MOL[i].f[n]=  -0.231924715634
all forces: n= 

s=  0 force(s,n)=  (-0.231924715634-0j)
s=  1 force(s,n)=  (-0.239427214088-0j)
actual force: n=  1 MOL[i].f[n]=  -0.139837157251
all forces: n= 

s=  0 force(s,n)=  (-0.139837157251-0j)
s=  1 force(s,n)=  (-0.133613489232-0j)
actual force: n=  2 MOL[i].f[n]=  0.0525303085045
all forces: n= 

s=  0 force(s,n)=  (0.0525303085045-0j)
s=  1 force(s,n)=  (0.0585652082886-0j)
actual force: n=  3 MOL[i].f[n]=  -0.00430981554103
all forces: n= 

s=  0 force(s,n)=  (-0.00430981554103-0j)
s=  1 force(s,n)=  (0.0229442667373-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0969154828046
all forces: n= 

s=  0 force(s,n)=  (-0.0969154828046-0j)
s=  1 force(s,n)=  (-0.084306762509-0j)
actual force: n=  5 MOL[i].f[n]=  -0.168886344058
all forces: n= 

s=  0 force(s,n)=  (-0.168886344058-0j)
s=  1 force(s,n)=  (-0.168757809262-0j)
actual force: n=  6 MOL[i].f[n]=  0.0481261695168
all forces: n= 

s=  0 force(s,n)=  (0.0481261695168-0j)
s=  1 force(s,n)=  (0.00363024033373-0j)
actual force: n=  7 MOL[i].f[n]=  0.0277396609134
all forces: n= 

s=  0 force(s,n)=  (0.0277396609134-0j)
s=  1 force(s,n)=  (-0.00786291603685-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0977116844543
all forces: n= 

s=  0 force(s,n)=  (-0.0977116844543-0j)
s=  1 force(s,n)=  (-0.081048124664-0j)
actual force: n=  9 MOL[i].f[n]=  0.0474943984892
all forces: n= 

s=  0 force(s,n)=  (0.0474943984892-0j)
s=  1 force(s,n)=  (0.051131584998-0j)
actual force: n=  10 MOL[i].f[n]=  0.0427365592301
all forces: n= 

s=  0 force(s,n)=  (0.0427365592301-0j)
s=  1 force(s,n)=  (0.0444507062018-0j)
actual force: n=  11 MOL[i].f[n]=  0.0206027259788
all forces: n= 

s=  0 force(s,n)=  (0.0206027259788-0j)
s=  1 force(s,n)=  (0.00480423166203-0j)
actual force: n=  12 MOL[i].f[n]=  0.0730391343443
all forces: n= 

s=  0 force(s,n)=  (0.0730391343443-0j)
s=  1 force(s,n)=  (0.047013208216-0j)
actual force: n=  13 MOL[i].f[n]=  0.0105964800368
all forces: n= 

s=  0 force(s,n)=  (0.0105964800368-0j)
s=  1 force(s,n)=  (0.00614830547072-0j)
actual force: n=  14 MOL[i].f[n]=  0.0532898538568
all forces: n= 

s=  0 force(s,n)=  (0.0532898538568-0j)
s=  1 force(s,n)=  (0.054230497238-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0956368462325
all forces: n= 

s=  0 force(s,n)=  (-0.0956368462325-0j)
s=  1 force(s,n)=  (-0.0738399433553-0j)
actual force: n=  16 MOL[i].f[n]=  0.00395097283256
all forces: n= 

s=  0 force(s,n)=  (0.00395097283256-0j)
s=  1 force(s,n)=  (0.00624186946499-0j)
actual force: n=  17 MOL[i].f[n]=  0.00486907776775
all forces: n= 

s=  0 force(s,n)=  (0.00486907776775-0j)
s=  1 force(s,n)=  (0.0013390401784-0j)
actual force: n=  18 MOL[i].f[n]=  0.143217157719
all forces: n= 

s=  0 force(s,n)=  (0.143217157719-0j)
s=  1 force(s,n)=  (0.142907064889-0j)
actual force: n=  19 MOL[i].f[n]=  0.0847652208136
all forces: n= 

s=  0 force(s,n)=  (0.0847652208136-0j)
s=  1 force(s,n)=  (0.0848631851502-0j)
actual force: n=  20 MOL[i].f[n]=  0.0100828494039
all forces: n= 

s=  0 force(s,n)=  (0.0100828494039-0j)
s=  1 force(s,n)=  (0.0110049750273-0j)
actual force: n=  21 MOL[i].f[n]=  0.0251889623979
all forces: n= 

s=  0 force(s,n)=  (0.0251889623979-0j)
s=  1 force(s,n)=  (0.0227019861822-0j)
actual force: n=  22 MOL[i].f[n]=  0.0685133542621
all forces: n= 

s=  0 force(s,n)=  (0.0685133542621-0j)
s=  1 force(s,n)=  (0.0696583569597-0j)
actual force: n=  23 MOL[i].f[n]=  0.0871382073217
all forces: n= 

s=  0 force(s,n)=  (0.0871382073217-0j)
s=  1 force(s,n)=  (0.0870687777649-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0395598045126
all forces: n= 

s=  0 force(s,n)=  (-0.0395598045126-0j)
s=  1 force(s,n)=  (-0.0389354991083-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0238058551965
all forces: n= 

s=  0 force(s,n)=  (-0.0238058551965-0j)
s=  1 force(s,n)=  (-0.0238163949837-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0019048806764
all forces: n= 

s=  0 force(s,n)=  (-0.0019048806764-0j)
s=  1 force(s,n)=  (-0.001577785014-0j)
actual force: n=  27 MOL[i].f[n]=  0.0209796340289
all forces: n= 

s=  0 force(s,n)=  (0.0209796340289-0j)
s=  1 force(s,n)=  (0.0212239788132-0j)
actual force: n=  28 MOL[i].f[n]=  0.0173704359733
all forces: n= 

s=  0 force(s,n)=  (0.0173704359733-0j)
s=  1 force(s,n)=  (0.0166416317365-0j)
actual force: n=  29 MOL[i].f[n]=  0.00899367514405
all forces: n= 

s=  0 force(s,n)=  (0.00899367514405-0j)
s=  1 force(s,n)=  (0.00922092072744-0j)
actual force: n=  30 MOL[i].f[n]=  0.00308843213025
all forces: n= 

s=  0 force(s,n)=  (0.00308843213025-0j)
s=  1 force(s,n)=  (0.00348619393556-0j)
actual force: n=  31 MOL[i].f[n]=  0.00636394879271
all forces: n= 

s=  0 force(s,n)=  (0.00636394879271-0j)
s=  1 force(s,n)=  (0.0054077548249-0j)
actual force: n=  32 MOL[i].f[n]=  0.00427427824496
all forces: n= 

s=  0 force(s,n)=  (0.00427427824496-0j)
s=  1 force(s,n)=  (0.00445699967158-0j)
actual force: n=  33 MOL[i].f[n]=  0.0587502567887
all forces: n= 

s=  0 force(s,n)=  (0.0587502567887-0j)
s=  1 force(s,n)=  (0.163218972847-0j)
actual force: n=  34 MOL[i].f[n]=  -0.110563518725
all forces: n= 

s=  0 force(s,n)=  (-0.110563518725-0j)
s=  1 force(s,n)=  (-0.101756431656-0j)
actual force: n=  35 MOL[i].f[n]=  -0.00625048599399
all forces: n= 

s=  0 force(s,n)=  (-0.00625048599399-0j)
s=  1 force(s,n)=  (0.0728961899555-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0275127404444
all forces: n= 

s=  0 force(s,n)=  (-0.0275127404444-0j)
s=  1 force(s,n)=  (-0.0462344766835-0j)
actual force: n=  37 MOL[i].f[n]=  0.101477297427
all forces: n= 

s=  0 force(s,n)=  (0.101477297427-0j)
s=  1 force(s,n)=  (0.0997711356167-0j)
actual force: n=  38 MOL[i].f[n]=  0.0109265194305
all forces: n= 

s=  0 force(s,n)=  (0.0109265194305-0j)
s=  1 force(s,n)=  (0.00924154802463-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0474632580203
all forces: n= 

s=  0 force(s,n)=  (-0.0474632580203-0j)
s=  1 force(s,n)=  (-0.16814484813-0j)
actual force: n=  40 MOL[i].f[n]=  -0.103026364822
all forces: n= 

s=  0 force(s,n)=  (-0.103026364822-0j)
s=  1 force(s,n)=  (-0.100655671955-0j)
actual force: n=  41 MOL[i].f[n]=  0.0225073457974
all forces: n= 

s=  0 force(s,n)=  (0.0225073457974-0j)
s=  1 force(s,n)=  (-0.0383152099482-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0130126959847
all forces: n= 

s=  0 force(s,n)=  (-0.0130126959847-0j)
s=  1 force(s,n)=  (0.0087762908589-0j)
actual force: n=  43 MOL[i].f[n]=  0.106734638202
all forces: n= 

s=  0 force(s,n)=  (0.106734638202-0j)
s=  1 force(s,n)=  (0.0963014819113-0j)
actual force: n=  44 MOL[i].f[n]=  -0.014183537273
all forces: n= 

s=  0 force(s,n)=  (-0.014183537273-0j)
s=  1 force(s,n)=  (-0.0113862128523-0j)
actual force: n=  45 MOL[i].f[n]=  0.0837970192295
all forces: n= 

s=  0 force(s,n)=  (0.0837970192295-0j)
s=  1 force(s,n)=  (0.0911812390104-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0245825607268
all forces: n= 

s=  0 force(s,n)=  (-0.0245825607268-0j)
s=  1 force(s,n)=  (0.00441823766114-0j)
actual force: n=  47 MOL[i].f[n]=  0.0427664941254
all forces: n= 

s=  0 force(s,n)=  (0.0427664941254-0j)
s=  1 force(s,n)=  (-0.0370504198725-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0538176818119
all forces: n= 

s=  0 force(s,n)=  (-0.0538176818119-0j)
s=  1 force(s,n)=  (-0.049474597412-0j)
actual force: n=  49 MOL[i].f[n]=  0.0377488221204
all forces: n= 

s=  0 force(s,n)=  (0.0377488221204-0j)
s=  1 force(s,n)=  (0.0338501012407-0j)
actual force: n=  50 MOL[i].f[n]=  0.101027659876
all forces: n= 

s=  0 force(s,n)=  (0.101027659876-0j)
s=  1 force(s,n)=  (0.0981200895556-0j)
actual force: n=  51 MOL[i].f[n]=  -0.155562614232
all forces: n= 

s=  0 force(s,n)=  (-0.155562614232-0j)
s=  1 force(s,n)=  (-0.123779186952-0j)
actual force: n=  52 MOL[i].f[n]=  0.0507129206882
all forces: n= 

s=  0 force(s,n)=  (0.0507129206882-0j)
s=  1 force(s,n)=  (0.0461840600444-0j)
actual force: n=  53 MOL[i].f[n]=  0.16844822719
all forces: n= 

s=  0 force(s,n)=  (0.16844822719-0j)
s=  1 force(s,n)=  (0.227256624492-0j)
actual force: n=  54 MOL[i].f[n]=  0.238472338213
all forces: n= 

s=  0 force(s,n)=  (0.238472338213-0j)
s=  1 force(s,n)=  (0.215361390929-0j)
actual force: n=  55 MOL[i].f[n]=  0.0609267325538
all forces: n= 

s=  0 force(s,n)=  (0.0609267325538-0j)
s=  1 force(s,n)=  (0.0489454866628-0j)
actual force: n=  56 MOL[i].f[n]=  0.0886813452299
all forces: n= 

s=  0 force(s,n)=  (0.0886813452299-0j)
s=  1 force(s,n)=  (0.0433176945036-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0397276782038
all forces: n= 

s=  0 force(s,n)=  (-0.0397276782038-0j)
s=  1 force(s,n)=  (-0.0364418506733-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0199037829958
all forces: n= 

s=  0 force(s,n)=  (-0.0199037829958-0j)
s=  1 force(s,n)=  (-0.0210183042267-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0664417333878
all forces: n= 

s=  0 force(s,n)=  (-0.0664417333878-0j)
s=  1 force(s,n)=  (-0.0681801913885-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0430454508681
all forces: n= 

s=  0 force(s,n)=  (-0.0430454508681-0j)
s=  1 force(s,n)=  (-0.0408130834845-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0621356433938
all forces: n= 

s=  0 force(s,n)=  (-0.0621356433938-0j)
s=  1 force(s,n)=  (-0.0655439759176-0j)
actual force: n=  62 MOL[i].f[n]=  -0.206222570933
all forces: n= 

s=  0 force(s,n)=  (-0.206222570933-0j)
s=  1 force(s,n)=  (-0.205886222328-0j)
actual force: n=  63 MOL[i].f[n]=  0.0560472854116
all forces: n= 

s=  0 force(s,n)=  (0.0560472854116-0j)
s=  1 force(s,n)=  (0.0564846473187-0j)
actual force: n=  64 MOL[i].f[n]=  0.00467545136317
all forces: n= 

s=  0 force(s,n)=  (0.00467545136317-0j)
s=  1 force(s,n)=  (0.00398512113676-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0041813836573
all forces: n= 

s=  0 force(s,n)=  (-0.0041813836573-0j)
s=  1 force(s,n)=  (-0.00421974675068-0j)
actual force: n=  66 MOL[i].f[n]=  0.0792977117213
all forces: n= 

s=  0 force(s,n)=  (0.0792977117213-0j)
s=  1 force(s,n)=  (0.0924057056238-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0322409427385
all forces: n= 

s=  0 force(s,n)=  (-0.0322409427385-0j)
s=  1 force(s,n)=  (-0.0156265772007-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0930851542774
all forces: n= 

s=  0 force(s,n)=  (-0.0930851542774-0j)
s=  1 force(s,n)=  (-0.048687258113-0j)
actual force: n=  69 MOL[i].f[n]=  -0.112412799946
all forces: n= 

s=  0 force(s,n)=  (-0.112412799946-0j)
s=  1 force(s,n)=  (-0.112154186729-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0262946078359
all forces: n= 

s=  0 force(s,n)=  (-0.0262946078359-0j)
s=  1 force(s,n)=  (-0.0267390117939-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0152112990403
all forces: n= 

s=  0 force(s,n)=  (-0.0152112990403-0j)
s=  1 force(s,n)=  (-0.0153521175914-0j)
actual force: n=  72 MOL[i].f[n]=  -0.000804089501377
all forces: n= 

s=  0 force(s,n)=  (-0.000804089501377-0j)
s=  1 force(s,n)=  (-0.00043382531726-0j)
actual force: n=  73 MOL[i].f[n]=  0.00936089713905
all forces: n= 

s=  0 force(s,n)=  (0.00936089713905-0j)
s=  1 force(s,n)=  (0.00996510005121-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00106348646076
all forces: n= 

s=  0 force(s,n)=  (-0.00106348646076-0j)
s=  1 force(s,n)=  (-0.000846854097655-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0127083090577
all forces: n= 

s=  0 force(s,n)=  (-0.0127083090577-0j)
s=  1 force(s,n)=  (-0.0127880587598-0j)
actual force: n=  76 MOL[i].f[n]=  0.00563252414157
all forces: n= 

s=  0 force(s,n)=  (0.00563252414157-0j)
s=  1 force(s,n)=  (0.00410700137727-0j)
actual force: n=  77 MOL[i].f[n]=  -0.000996007659618
all forces: n= 

s=  0 force(s,n)=  (-0.000996007659618-0j)
s=  1 force(s,n)=  (-0.000214845207283-0j)
half  4.96282660773 10.5141709245 -0.00430981554103 -113.539113689
end  4.96282660773 10.4710727691 -0.00430981554103 0.19060603487
Hopping probability matrix = 

     0.38273138     0.61726862
     0.61206501     0.38793499
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.96282660773 10.1656286774 -0.00430981554103
n= 0 D(0,1,n)=  10.5617806408
n= 1 D(0,1,n)=  6.41023425383
n= 2 D(0,1,n)=  -0.309749013679
n= 3 D(0,1,n)=  5.79919345239
n= 4 D(0,1,n)=  0.454624001213
n= 5 D(0,1,n)=  0.135112067784
n= 6 D(0,1,n)=  8.09821673088
n= 7 D(0,1,n)=  -8.42239224872
n= 8 D(0,1,n)=  -4.54294190762
n= 9 D(0,1,n)=  -14.6203255198
n= 10 D(0,1,n)=  4.02608378456
n= 11 D(0,1,n)=  -1.83056710955
n= 12 D(0,1,n)=  7.38516297039
n= 13 D(0,1,n)=  -4.67793182189
n= 14 D(0,1,n)=  14.353247697
n= 15 D(0,1,n)=  -2.35259140525
n= 16 D(0,1,n)=  1.92701429603
n= 17 D(0,1,n)=  -13.0974085965
n= 18 D(0,1,n)=  -10.0893432438
n= 19 D(0,1,n)=  -5.00421790923
n= 20 D(0,1,n)=  3.57448078367
n= 21 D(0,1,n)=  4.61384670725
n= 22 D(0,1,n)=  4.95183354524
n= 23 D(0,1,n)=  3.71986274873
n= 24 D(0,1,n)=  -1.99861444669
n= 25 D(0,1,n)=  -2.05103975219
n= 26 D(0,1,n)=  -3.52354517494
n= 27 D(0,1,n)=  -1.36275678063
n= 28 D(0,1,n)=  -2.48504848856
n= 29 D(0,1,n)=  -2.09295512448
n= 30 D(0,1,n)=  0.975448344624
n= 31 D(0,1,n)=  0.794990968173
n= 32 D(0,1,n)=  -0.0509505315789
n= 33 D(0,1,n)=  3.86533229163
n= 34 D(0,1,n)=  -8.26163482136
n= 35 D(0,1,n)=  -6.25425831539
n= 36 D(0,1,n)=  -5.13679930543
n= 37 D(0,1,n)=  6.62211974176
n= 38 D(0,1,n)=  12.3856788725
n= 39 D(0,1,n)=  -23.167408375
n= 40 D(0,1,n)=  10.239878239
n= 41 D(0,1,n)=  -9.64899406069
n= 42 D(0,1,n)=  0.0818129663335
n= 43 D(0,1,n)=  -0.23104078472
n= 44 D(0,1,n)=  -0.0440454686656
n= 45 D(0,1,n)=  5.9748384008
n= 46 D(0,1,n)=  9.34802441911
n= 47 D(0,1,n)=  8.04419798
n= 48 D(0,1,n)=  13.8234416643
n= 49 D(0,1,n)=  -18.4096520293
n= 50 D(0,1,n)=  19.5738888197
n= 51 D(0,1,n)=  8.04762383621
n= 52 D(0,1,n)=  -2.30817814507
n= 53 D(0,1,n)=  9.74318784033
n= 54 D(0,1,n)=  -11.9129380504
n= 55 D(0,1,n)=  -4.54172291022
n= 56 D(0,1,n)=  -25.4854975048
n= 57 D(0,1,n)=  -1.17535899713
n= 58 D(0,1,n)=  8.41055322822
n= 59 D(0,1,n)=  -13.9125594196
n= 60 D(0,1,n)=  6.54021618817
n= 61 D(0,1,n)=  2.96807431596
n= 62 D(0,1,n)=  -7.20729602016
n= 63 D(0,1,n)=  0.321315219866
n= 64 D(0,1,n)=  -1.40335759756
n= 65 D(0,1,n)=  -0.620117431153
n= 66 D(0,1,n)=  0.589555045456
n= 67 D(0,1,n)=  2.80796265537
n= 68 D(0,1,n)=  17.8634048592
n= 69 D(0,1,n)=  -4.83168483934
n= 70 D(0,1,n)=  -1.74840148593
n= 71 D(0,1,n)=  -1.08761622386
n= 72 D(0,1,n)=  0.239299238856
n= 73 D(0,1,n)=  0.614670337387
n= 74 D(0,1,n)=  -0.153655525166
n= 75 D(0,1,n)=  -0.269262734424
n= 76 D(0,1,n)=  -0.0314457910416
n= 77 D(0,1,n)=  0.469095759013
v=  [-0.00049510257965980136, -0.00012558001916343527, -4.885492737794358e-05, 0.00046233538097125424, -2.7422068612455167e-05, 0.00018912965208806821, -0.00024692891877658649, 0.00038475758887264851, -0.00065932201675268924, 0.00054847523273095732, -0.00086285050893881619, -0.00046940402954900678, -0.0010595472110351044, -0.00035734514282851812, 5.5191018017272298e-06, 0.00066462303759701137, 2.2421260797272068e-05, 0.00066018616011755767, 0.00037285360483849209, 0.0027822300359282184, -0.0019247272152990863, 0.00048231739181666582, 0.002066839165621062, -0.00019520775040708671, -0.00058783022542528783, -0.0019291782880041979, -0.00053945398450005436, -0.00015203267056985265, -0.0009514456955829919, -0.0018516047501050245, 0.00061532400765976203, 0.00088043415008835421, 0.0015272003758448924, -0.00015313752133159518, 0.00016593762188341145, 0.00068154042500038461, -0.0032677406855638517, -0.001863662640756265, 0.0012079993397952171, -0.00014458651547201212, 0.0004256270647792496, 0.00067419491301981018, 0.00028614064693653868, -0.0021285364897237554, -0.001549562350622351, 0.00030133428969680441, 0.00013819752344458339, -5.8139530603066774e-05, -0.00080766837423544547, 0.00024819322817321504, -0.00049847011289923802, -0.00064877792220454267, 0.00060178068195262252, 0.0002949674762738798, 0.00031819613839863866, -0.00034723650497730591, 0.00010557047839717254, 0.00085065440238007539, 0.0016654717683691768, -0.0017941816690168536, 0.0010033006623644876, -0.0012046136444634728, -0.00044566447999265719, 0.0028075804440415852, 0.000184272829104722, 0.00028975831059734828, 0.00011985586022393107, 0.00070353755015026124, -0.00014723355833157881, 0.00077100655654755855, 0.00094517325165416951, 0.0006993271643540844, -0.00046900360372622614, -0.0014755979198518788, -0.00014819784099735032, 0.00052026044606044806, 0.0014480626329386769, -0.0017903155372944119]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999786
Pold_max = 1.9999337
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999999
Pold_max = 1.9999337
den_err = 1.9992280
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999920
Pold_max = 1.9999786
den_err = 1.9999232
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999924
Pold_max = 1.9999920
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999971
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999925
Pold_max = 1.9999924
den_err = 1.9999971
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999782
Pold_max = 1.9999999
den_err = 0.39999941
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999200
Pold_max = 1.6003876
den_err = 0.31999391
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8302125
Pold_max = 1.5488011
den_err = 0.25598312
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5619764
Pold_max = 1.4654242
den_err = 0.17007198
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5479619
Pold_max = 1.4048096
den_err = 0.13608252
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5397101
Pold_max = 1.3506522
den_err = 0.11144490
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5345238
Pold_max = 1.3762907
den_err = 0.090406033
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5311730
Pold_max = 1.4089746
den_err = 0.073016689
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5289823
Pold_max = 1.4340844
den_err = 0.058840425
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5275459
Pold_max = 1.4535021
den_err = 0.047361057
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5266072
Pold_max = 1.4685982
den_err = 0.038098336
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5259996
Pold_max = 1.4803877
den_err = 0.030638669
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5256122
Pold_max = 1.4896316
den_err = 0.024637503
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5253708
Pold_max = 1.4969052
den_err = 0.019812462
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5252252
Pold_max = 1.5026466
den_err = 0.015934144
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5251414
Pold_max = 1.5071914
den_err = 0.012817096
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5250966
Pold_max = 1.5107982
den_err = 0.010311835
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5250752
Pold_max = 1.5136668
den_err = 0.0082980736
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5250671
Pold_max = 1.5159528
den_err = 0.0066791230
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5250657
Pold_max = 1.5177773
den_err = 0.0053773100
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5250665
Pold_max = 1.5192352
den_err = 0.0043302605
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5250671
Pold_max = 1.5204013
den_err = 0.0034878947
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5250660
Pold_max = 1.5213344
den_err = 0.0028926874
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5250625
Pold_max = 1.5220809
den_err = 0.0024442253
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5250562
Pold_max = 1.5226779
den_err = 0.0020738555
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5250473
Pold_max = 1.5231548
den_err = 0.0017670310
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5250360
Pold_max = 1.5235351
den_err = 0.0015120028
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5250226
Pold_max = 1.5238376
den_err = 0.0012992758
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5250074
Pold_max = 1.5240772
den_err = 0.0011211694
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5249909
Pold_max = 1.5242663
den_err = 0.00097146567
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5249733
Pold_max = 1.5244145
den_err = 0.00084512415
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5249551
Pold_max = 1.5245298
den_err = 0.00073805403
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5249364
Pold_max = 1.5246185
den_err = 0.00064692997
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5249175
Pold_max = 1.5246858
den_err = 0.00056904431
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5248988
Pold_max = 1.5247359
den_err = 0.00050218805
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5248802
Pold_max = 1.5247722
den_err = 0.00044455518
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5248620
Pold_max = 1.5247975
den_err = 0.00039466564
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5248443
Pold_max = 1.5248141
den_err = 0.00035130335
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5248271
Pold_max = 1.5248237
den_err = 0.00031346629
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5248106
Pold_max = 1.5248278
den_err = 0.00028032625
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5247947
Pold_max = 1.5248276
den_err = 0.00025119646
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5247796
Pold_max = 1.5248242
den_err = 0.00022550538
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5247651
Pold_max = 1.5248183
den_err = 0.00020277563
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5247514
Pold_max = 1.5248106
den_err = 0.00018260690
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5247385
Pold_max = 1.5248015
den_err = 0.00016466213
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5247262
Pold_max = 1.5247915
den_err = 0.00014865633
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5247146
Pold_max = 1.5247809
den_err = 0.00013434751
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5247038
Pold_max = 1.5247699
den_err = 0.00012152927
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5246936
Pold_max = 1.5247589
den_err = 0.00011068293
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5246840
Pold_max = 1.5247479
den_err = 0.00010104589
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5246750
Pold_max = 1.5247370
den_err = 9.2223807e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5246666
Pold_max = 1.5247264
den_err = 8.4152938e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5246587
Pold_max = 1.5247161
den_err = 7.6773400e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5246514
Pold_max = 1.5247062
den_err = 7.0029189e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5246446
Pold_max = 1.5246967
den_err = 6.3868142e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5246382
Pold_max = 1.5246877
den_err = 5.8241827e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5246322
Pold_max = 1.5246790
den_err = 5.3105405e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5246267
Pold_max = 1.5246709
den_err = 4.8417458e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5246215
Pold_max = 1.5246631
den_err = 4.4139800e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5246168
Pold_max = 1.5246559
den_err = 4.0237289e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5246123
Pold_max = 1.5246490
den_err = 3.6677628e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5246082
Pold_max = 1.5246425
den_err = 3.3431167e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5246043
Pold_max = 1.5246365
den_err = 3.0470721e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5246007
Pold_max = 1.5246308
den_err = 2.7771384e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5245974
Pold_max = 1.5246255
den_err = 2.5310353e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5245943
Pold_max = 1.5246206
den_err = 2.3066770e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5245915
Pold_max = 1.5246159
den_err = 2.1021561e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5245888
Pold_max = 1.5246116
den_err = 1.9157297e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5245864
Pold_max = 1.5246076
den_err = 1.7458053e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5245841
Pold_max = 1.5246038
den_err = 1.5909290e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5245820
Pold_max = 1.5246003
den_err = 1.4497734e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5245800
Pold_max = 1.5245971
den_err = 1.3211269e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5245782
Pold_max = 1.5245941
den_err = 1.2038843e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5245765
Pold_max = 1.5245913
den_err = 1.0970371e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5245750
Pold_max = 1.5245887
den_err = 9.9966541e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8640000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Derivative couplings computations for all atoms, time = 3.7750000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.45086
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3540000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -508.76673
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3700000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.363
actual force: n=  0 MOL[i].f[n]=  -0.181934672747
all forces: n= 

s=  0 force(s,n)=  (-0.181934672747-0j)
s=  1 force(s,n)=  (-0.188815517428-0j)
actual force: n=  1 MOL[i].f[n]=  -0.109749540064
all forces: n= 

s=  0 force(s,n)=  (-0.109749540064-0j)
s=  1 force(s,n)=  (-0.105719627463-0j)
actual force: n=  2 MOL[i].f[n]=  0.0603724707326
all forces: n= 

s=  0 force(s,n)=  (0.0603724707326-0j)
s=  1 force(s,n)=  (0.0639417855748-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0184183032904
all forces: n= 

s=  0 force(s,n)=  (-0.0184183032904-0j)
s=  1 force(s,n)=  (0.00293500630473-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0856655952532
all forces: n= 

s=  0 force(s,n)=  (-0.0856655952532-0j)
s=  1 force(s,n)=  (-0.0770048748949-0j)
actual force: n=  5 MOL[i].f[n]=  -0.14886982565
all forces: n= 

s=  0 force(s,n)=  (-0.14886982565-0j)
s=  1 force(s,n)=  (-0.146866775875-0j)
actual force: n=  6 MOL[i].f[n]=  0.0490772080356
all forces: n= 

s=  0 force(s,n)=  (0.0490772080356-0j)
s=  1 force(s,n)=  (0.0101557422816-0j)
actual force: n=  7 MOL[i].f[n]=  0.0327101816558
all forces: n= 

s=  0 force(s,n)=  (0.0327101816558-0j)
s=  1 force(s,n)=  (0.00201743091305-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0824486581524
all forces: n= 

s=  0 force(s,n)=  (-0.0824486581524-0j)
s=  1 force(s,n)=  (-0.0716667986638-0j)
actual force: n=  9 MOL[i].f[n]=  0.00958915953904
all forces: n= 

s=  0 force(s,n)=  (0.00958915953904-0j)
s=  1 force(s,n)=  (0.0131103807346-0j)
actual force: n=  10 MOL[i].f[n]=  0.0417005515203
all forces: n= 

s=  0 force(s,n)=  (0.0417005515203-0j)
s=  1 force(s,n)=  (0.0441517078426-0j)
actual force: n=  11 MOL[i].f[n]=  0.0373655733066
all forces: n= 

s=  0 force(s,n)=  (0.0373655733066-0j)
s=  1 force(s,n)=  (0.0257424972377-0j)
actual force: n=  12 MOL[i].f[n]=  0.108697670045
all forces: n= 

s=  0 force(s,n)=  (0.108697670045-0j)
s=  1 force(s,n)=  (0.0891367729814-0j)
actual force: n=  13 MOL[i].f[n]=  0.00645653159376
all forces: n= 

s=  0 force(s,n)=  (0.00645653159376-0j)
s=  1 force(s,n)=  (0.0034444608883-0j)
actual force: n=  14 MOL[i].f[n]=  0.0224356031031
all forces: n= 

s=  0 force(s,n)=  (0.0224356031031-0j)
s=  1 force(s,n)=  (0.0225667727389-0j)
actual force: n=  15 MOL[i].f[n]=  -0.129400198526
all forces: n= 

s=  0 force(s,n)=  (-0.129400198526-0j)
s=  1 force(s,n)=  (-0.113159006121-0j)
actual force: n=  16 MOL[i].f[n]=  -0.00975694664545
all forces: n= 

s=  0 force(s,n)=  (-0.00975694664545-0j)
s=  1 force(s,n)=  (-0.00744548804486-0j)
actual force: n=  17 MOL[i].f[n]=  -0.000537369204352
all forces: n= 

s=  0 force(s,n)=  (-0.000537369204352-0j)
s=  1 force(s,n)=  (-0.0022314527-0j)
actual force: n=  18 MOL[i].f[n]=  0.104406947728
all forces: n= 

s=  0 force(s,n)=  (0.104406947728-0j)
s=  1 force(s,n)=  (0.104007913186-0j)
actual force: n=  19 MOL[i].f[n]=  0.0621617353395
all forces: n= 

s=  0 force(s,n)=  (0.0621617353395-0j)
s=  1 force(s,n)=  (0.062421792297-0j)
actual force: n=  20 MOL[i].f[n]=  0.00634809894088
all forces: n= 

s=  0 force(s,n)=  (0.00634809894088-0j)
s=  1 force(s,n)=  (0.00718865475362-0j)
actual force: n=  21 MOL[i].f[n]=  0.0177736692292
all forces: n= 

s=  0 force(s,n)=  (0.0177736692292-0j)
s=  1 force(s,n)=  (0.0155762309056-0j)
actual force: n=  22 MOL[i].f[n]=  0.0535419850782
all forces: n= 

s=  0 force(s,n)=  (0.0535419850782-0j)
s=  1 force(s,n)=  (0.0544766171405-0j)
actual force: n=  23 MOL[i].f[n]=  0.0716788856672
all forces: n= 

s=  0 force(s,n)=  (0.0716788856672-0j)
s=  1 force(s,n)=  (0.0715870069211-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0196328434222
all forces: n= 

s=  0 force(s,n)=  (-0.0196328434222-0j)
s=  1 force(s,n)=  (-0.0188718207684-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0178530566232
all forces: n= 

s=  0 force(s,n)=  (-0.0178530566232-0j)
s=  1 force(s,n)=  (-0.0180007019865-0j)
actual force: n=  26 MOL[i].f[n]=  0.00188700958865
all forces: n= 

s=  0 force(s,n)=  (0.00188700958865-0j)
s=  1 force(s,n)=  (0.00225333133373-0j)
actual force: n=  27 MOL[i].f[n]=  0.0267562150904
all forces: n= 

s=  0 force(s,n)=  (0.0267562150904-0j)
s=  1 force(s,n)=  (0.0270429133948-0j)
actual force: n=  28 MOL[i].f[n]=  0.0273431363326
all forces: n= 

s=  0 force(s,n)=  (0.0273431363326-0j)
s=  1 force(s,n)=  (0.0266778316126-0j)
actual force: n=  29 MOL[i].f[n]=  0.0248434380439
all forces: n= 

s=  0 force(s,n)=  (0.0248434380439-0j)
s=  1 force(s,n)=  (0.0250700721059-0j)
actual force: n=  30 MOL[i].f[n]=  0.00938507244587
all forces: n= 

s=  0 force(s,n)=  (0.00938507244587-0j)
s=  1 force(s,n)=  (0.00967367409452-0j)
actual force: n=  31 MOL[i].f[n]=  0.00371271416616
all forces: n= 

s=  0 force(s,n)=  (0.00371271416616-0j)
s=  1 force(s,n)=  (0.00273689905837-0j)
actual force: n=  32 MOL[i].f[n]=  -0.00560644369936
all forces: n= 

s=  0 force(s,n)=  (-0.00560644369936-0j)
s=  1 force(s,n)=  (-0.00530967346989-0j)
actual force: n=  33 MOL[i].f[n]=  0.0801928590504
all forces: n= 

s=  0 force(s,n)=  (0.0801928590504-0j)
s=  1 force(s,n)=  (0.180248165941-0j)
actual force: n=  34 MOL[i].f[n]=  -0.137429766516
all forces: n= 

s=  0 force(s,n)=  (-0.137429766516-0j)
s=  1 force(s,n)=  (-0.129891891229-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0196347211313
all forces: n= 

s=  0 force(s,n)=  (-0.0196347211313-0j)
s=  1 force(s,n)=  (0.0618478572965-0j)
actual force: n=  36 MOL[i].f[n]=  -0.036257082203
all forces: n= 

s=  0 force(s,n)=  (-0.036257082203-0j)
s=  1 force(s,n)=  (-0.0538012263987-0j)
actual force: n=  37 MOL[i].f[n]=  0.126774276035
all forces: n= 

s=  0 force(s,n)=  (0.126774276035-0j)
s=  1 force(s,n)=  (0.123439393886-0j)
actual force: n=  38 MOL[i].f[n]=  0.010218270293
all forces: n= 

s=  0 force(s,n)=  (0.010218270293-0j)
s=  1 force(s,n)=  (0.00793659641334-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0317876251972
all forces: n= 

s=  0 force(s,n)=  (-0.0317876251972-0j)
s=  1 force(s,n)=  (-0.160096082124-0j)
actual force: n=  40 MOL[i].f[n]=  -0.127107419607
all forces: n= 

s=  0 force(s,n)=  (-0.127107419607-0j)
s=  1 force(s,n)=  (-0.112642626449-0j)
actual force: n=  41 MOL[i].f[n]=  0.00824789596584
all forces: n= 

s=  0 force(s,n)=  (0.00824789596584-0j)
s=  1 force(s,n)=  (-0.0444864097015-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0180143518953
all forces: n= 

s=  0 force(s,n)=  (-0.0180143518953-0j)
s=  1 force(s,n)=  (0.0078553047952-0j)
actual force: n=  43 MOL[i].f[n]=  0.130821512483
all forces: n= 

s=  0 force(s,n)=  (0.130821512483-0j)
s=  1 force(s,n)=  (0.105736124393-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00904163781212
all forces: n= 

s=  0 force(s,n)=  (-0.00904163781212-0j)
s=  1 force(s,n)=  (-0.0116824297049-0j)
actual force: n=  45 MOL[i].f[n]=  0.0487241884493
all forces: n= 

s=  0 force(s,n)=  (0.0487241884493-0j)
s=  1 force(s,n)=  (0.112886186289-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0301452540653
all forces: n= 

s=  0 force(s,n)=  (-0.0301452540653-0j)
s=  1 force(s,n)=  (0.0210447214995-0j)
actual force: n=  47 MOL[i].f[n]=  0.0482237094724
all forces: n= 

s=  0 force(s,n)=  (0.0482237094724-0j)
s=  1 force(s,n)=  (-0.0154317942797-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0214678522662
all forces: n= 

s=  0 force(s,n)=  (-0.0214678522662-0j)
s=  1 force(s,n)=  (-0.077430165585-0j)
actual force: n=  49 MOL[i].f[n]=  0.0384376167218
all forces: n= 

s=  0 force(s,n)=  (0.0384376167218-0j)
s=  1 force(s,n)=  (0.0261489893014-0j)
actual force: n=  50 MOL[i].f[n]=  0.091098814649
all forces: n= 

s=  0 force(s,n)=  (0.091098814649-0j)
s=  1 force(s,n)=  (0.0988320829232-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0914136559664
all forces: n= 

s=  0 force(s,n)=  (-0.0914136559664-0j)
s=  1 force(s,n)=  (-0.0889529663915-0j)
actual force: n=  52 MOL[i].f[n]=  0.0370172785456
all forces: n= 

s=  0 force(s,n)=  (0.0370172785456-0j)
s=  1 force(s,n)=  (0.028455471421-0j)
actual force: n=  53 MOL[i].f[n]=  0.166510948676
all forces: n= 

s=  0 force(s,n)=  (0.166510948676-0j)
s=  1 force(s,n)=  (0.22976717107-0j)
actual force: n=  54 MOL[i].f[n]=  0.247723965836
all forces: n= 

s=  0 force(s,n)=  (0.247723965836-0j)
s=  1 force(s,n)=  (0.253074400833-0j)
actual force: n=  55 MOL[i].f[n]=  0.0689805343948
all forces: n= 

s=  0 force(s,n)=  (0.0689805343948-0j)
s=  1 force(s,n)=  (0.0550362886125-0j)
actual force: n=  56 MOL[i].f[n]=  0.0941915206531
all forces: n= 

s=  0 force(s,n)=  (0.0941915206531-0j)
s=  1 force(s,n)=  (0.0479755520242-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0397695082229
all forces: n= 

s=  0 force(s,n)=  (-0.0397695082229-0j)
s=  1 force(s,n)=  (-0.0362548340529-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0165753786007
all forces: n= 

s=  0 force(s,n)=  (-0.0165753786007-0j)
s=  1 force(s,n)=  (-0.0192956907547-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0558057381455
all forces: n= 

s=  0 force(s,n)=  (-0.0558057381455-0j)
s=  1 force(s,n)=  (-0.057221767551-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0685062541709
all forces: n= 

s=  0 force(s,n)=  (-0.0685062541709-0j)
s=  1 force(s,n)=  (-0.00244213493001-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0517171969404
all forces: n= 

s=  0 force(s,n)=  (-0.0517171969404-0j)
s=  1 force(s,n)=  (-0.0506165226565-0j)
actual force: n=  62 MOL[i].f[n]=  -0.192171770901
all forces: n= 

s=  0 force(s,n)=  (-0.192171770901-0j)
s=  1 force(s,n)=  (-0.201349461962-0j)
actual force: n=  63 MOL[i].f[n]=  0.00729633614489
all forces: n= 

s=  0 force(s,n)=  (0.00729633614489-0j)
s=  1 force(s,n)=  (0.0078492411264-0j)
actual force: n=  64 MOL[i].f[n]=  0.00995535574676
all forces: n= 

s=  0 force(s,n)=  (0.00995535574676-0j)
s=  1 force(s,n)=  (0.00931704639163-0j)
actual force: n=  65 MOL[i].f[n]=  -0.019337719993
all forces: n= 

s=  0 force(s,n)=  (-0.019337719993-0j)
s=  1 force(s,n)=  (-0.0190401561164-0j)
actual force: n=  66 MOL[i].f[n]=  0.101697029604
all forces: n= 

s=  0 force(s,n)=  (0.101697029604-0j)
s=  1 force(s,n)=  (0.0601350503854-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0388932623076
all forces: n= 

s=  0 force(s,n)=  (-0.0388932623076-0j)
s=  1 force(s,n)=  (-0.0232304388004-0j)
actual force: n=  68 MOL[i].f[n]=  -0.111248113417
all forces: n= 

s=  0 force(s,n)=  (-0.111248113417-0j)
s=  1 force(s,n)=  (-0.0922528821877-0j)
actual force: n=  69 MOL[i].f[n]=  -0.130349927324
all forces: n= 

s=  0 force(s,n)=  (-0.130349927324-0j)
s=  1 force(s,n)=  (-0.129910391796-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0296047835393
all forces: n= 

s=  0 force(s,n)=  (-0.0296047835393-0j)
s=  1 force(s,n)=  (-0.031463261246-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0190009135765
all forces: n= 

s=  0 force(s,n)=  (-0.0190009135765-0j)
s=  1 force(s,n)=  (-0.0191239007454-0j)
actual force: n=  72 MOL[i].f[n]=  0.00201440446685
all forces: n= 

s=  0 force(s,n)=  (0.00201440446685-0j)
s=  1 force(s,n)=  (0.00278087424104-0j)
actual force: n=  73 MOL[i].f[n]=  0.00929280720341
all forces: n= 

s=  0 force(s,n)=  (0.00929280720341-0j)
s=  1 force(s,n)=  (0.00661558524501-0j)
actual force: n=  74 MOL[i].f[n]=  0.00210818301181
all forces: n= 

s=  0 force(s,n)=  (0.00210818301181-0j)
s=  1 force(s,n)=  (0.0028533501541-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0263824504336
all forces: n= 

s=  0 force(s,n)=  (-0.0263824504336-0j)
s=  1 force(s,n)=  (-0.0267337118977-0j)
actual force: n=  76 MOL[i].f[n]=  0.00559198334586
all forces: n= 

s=  0 force(s,n)=  (0.00559198334586-0j)
s=  1 force(s,n)=  (0.00359076302154-0j)
actual force: n=  77 MOL[i].f[n]=  0.0181724895775
all forces: n= 

s=  0 force(s,n)=  (0.0181724895775-0j)
s=  1 force(s,n)=  (0.0191007724093-0j)
half  4.97207331535 10.122530522 -0.0184183032904 -113.542588903
end  4.97207331535 9.93834748912 -0.0184183032904 0.194184995078
Hopping probability matrix = 

     0.95485386    0.045146145
    0.040326977     0.95967302
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.97207331535 9.93834748912 -0.0184183032904
n= 0 D(0,1,n)=  -6.27869073851
n= 1 D(0,1,n)=  -2.9855396423
n= 2 D(0,1,n)=  1.53545617854
n= 3 D(0,1,n)=  5.87207636976
n= 4 D(0,1,n)=  3.29127957237
n= 5 D(0,1,n)=  1.79400013973
n= 6 D(0,1,n)=  -3.3940660406
n= 7 D(0,1,n)=  7.21303787724
n= 8 D(0,1,n)=  9.34770447168
n= 9 D(0,1,n)=  -7.65345639814
n= 10 D(0,1,n)=  -5.82759867782
n= 11 D(0,1,n)=  -8.24822779324
n= 12 D(0,1,n)=  3.71700817063
n= 13 D(0,1,n)=  -4.99685256906
n= 14 D(0,1,n)=  5.72242374502
n= 15 D(0,1,n)=  1.4180614017
n= 16 D(0,1,n)=  3.30583341947
n= 17 D(0,1,n)=  -5.5259125235
n= 18 D(0,1,n)=  4.24777802262
n= 19 D(0,1,n)=  3.04526933357
n= 20 D(0,1,n)=  -0.508545789739
n= 21 D(0,1,n)=  -0.332242937793
n= 22 D(0,1,n)=  -2.07379076461
n= 23 D(0,1,n)=  -3.11398408433
n= 24 D(0,1,n)=  1.30123323955
n= 25 D(0,1,n)=  0.952793028573
n= 26 D(0,1,n)=  2.05147279402
n= 27 D(0,1,n)=  0.653549264854
n= 28 D(0,1,n)=  1.47336279228
n= 29 D(0,1,n)=  1.30862936468
n= 30 D(0,1,n)=  -0.942870322349
n= 31 D(0,1,n)=  -0.577386008518
n= 32 D(0,1,n)=  0.095731577305
n= 33 D(0,1,n)=  -2.42808202636
n= 34 D(0,1,n)=  -2.46299366024
n= 35 D(0,1,n)=  -1.63124151183
n= 36 D(0,1,n)=  1.79040450029
n= 37 D(0,1,n)=  -2.21191985468
n= 38 D(0,1,n)=  1.89245632483
n= 39 D(0,1,n)=  7.97782997426
n= 40 D(0,1,n)=  -2.02463770115
n= 41 D(0,1,n)=  -0.335806779899
n= 42 D(0,1,n)=  0.0420071798723
n= 43 D(0,1,n)=  -0.0324701133478
n= 44 D(0,1,n)=  -0.0198781567403
n= 45 D(0,1,n)=  2.67621078924
n= 46 D(0,1,n)=  0.721259758759
n= 47 D(0,1,n)=  2.75028937049
n= 48 D(0,1,n)=  -0.52940278022
n= 49 D(0,1,n)=  -6.49290999073
n= 50 D(0,1,n)=  2.47039212764
n= 51 D(0,1,n)=  -1.47917254586
n= 52 D(0,1,n)=  0.0232075872345
n= 53 D(0,1,n)=  -4.22515692258
n= 54 D(0,1,n)=  -2.20297611388
n= 55 D(0,1,n)=  5.5340660793
n= 56 D(0,1,n)=  -0.923183264763
n= 57 D(0,1,n)=  -5.68811528211
n= 58 D(0,1,n)=  6.70709781821
n= 59 D(0,1,n)=  1.3869157783
n= 60 D(0,1,n)=  -3.54609496959
n= 61 D(0,1,n)=  -1.27736766158
n= 62 D(0,1,n)=  1.33308629538
n= 63 D(0,1,n)=  1.46083003865
n= 64 D(0,1,n)=  0.894278633512
n= 65 D(0,1,n)=  1.02682125725
n= 66 D(0,1,n)=  0.600122722217
n= 67 D(0,1,n)=  -3.75193354764
n= 68 D(0,1,n)=  -9.14519586964
n= 69 D(0,1,n)=  2.97259710151
n= 70 D(0,1,n)=  1.652187622
n= 71 D(0,1,n)=  0.587061535802
n= 72 D(0,1,n)=  -0.0483235684003
n= 73 D(0,1,n)=  0.0393031442448
n= 74 D(0,1,n)=  0.0566067234314
n= 75 D(0,1,n)=  -0.20621505137
n= 76 D(0,1,n)=  -0.137576475086
n= 77 D(0,1,n)=  0.318085012169
v=  [-0.00066129587698467239, -0.00022583379524510085, 6.2939885885236865e-06, 0.0004455106685140181, -0.00010567569408950926, 5.314036085873767e-05, -0.00020209797531875774, 0.00041463761593622095, -0.00073463704137922915, 0.00055723471776097369, -0.00082475797796171505, -0.0004352714052367054, -0.00096025429493714644, -0.00035144724410119581, 2.6013528734671907e-05, 0.00054641881988066392, 1.3508505958687482e-05, 0.00065969528524140761, 0.0015093298860916569, 0.0034588644874889063, -0.0018556277536792441, 0.00067578491432780381, 0.0026496470861371068, 0.00058502148912535634, -0.00080153497753716332, -0.0021235099473596885, -0.00051891376484351391, 0.00013921043621671611, -0.00065381391366229171, -0.0015811823433960635, 0.00071748111946803687, 0.00092084728044743429, 0.0014661738788044809, -9.0321585218327281e-05, 5.8287395469635114e-05, 0.00066616033501747042, -0.0036624013364877626, -0.00048371656511227796, 0.0013192258632806545, -0.00016948610699707645, 0.00032606244463585684, 0.00068065557937082828, 9.0053278263043995e-05, -0.00070453598736227793, -0.0016479811545506134, 0.00034584275757491579, 0.00011066050097287248, -1.4088239194753593e-05, -0.00082727878219528768, 0.00028330514042095728, -0.00041525336174169549, -0.00073228227393803448, 0.00063559514670859186, 0.00044707154298855652, 0.00054448649903822411, -0.00028422431335262696, 0.00019161234804766132, 0.00041776077033670218, 0.0014850477157325097, -0.0024016306859691622, 0.00094072171522849703, -0.001251856159362712, -0.00062120913993336661, 0.0028870015280708481, 0.00029263751099484312, 7.926599582433492e-05, 0.00021275384620323624, 0.0006680094157433614, -0.00024885624800796946, -0.00064786071129691156, 0.00062292329572456305, 0.00049250100889359323, -0.00044707668269989252, -0.0013744451210890873, -0.00012525013453141721, 0.00023308579138747506, 0.0015089317281095061, -0.001592506829870211]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999777
Pold_max = 1.9999160
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999999
Pold_max = 1.9999160
den_err = 1.9992147
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999915
Pold_max = 1.9999777
den_err = 1.9999181
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999999
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999926
Pold_max = 1.9999915
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999999
Pold_max = 1.9999998
den_err = 1.9999970
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999926
Pold_max = 1.9999926
den_err = 1.9999970
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999814
Pold_max = 1.9999999
den_err = 0.39999939
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999213
Pold_max = 1.6004028
den_err = 0.31999527
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9226789
Pold_max = 1.5392557
den_err = 0.25598328
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5644015
Pold_max = 1.4667768
den_err = 0.19873077
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5492944
Pold_max = 1.4218447
den_err = 0.13467679
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5404741
Pold_max = 1.3652885
den_err = 0.11026449
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5349757
Pold_max = 1.3724391
den_err = 0.089381374
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5314652
Pold_max = 1.4060461
den_err = 0.072125399
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5292079
Pold_max = 1.4318320
den_err = 0.058069319
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5277612
Pold_max = 1.4517587
den_err = 0.046698832
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5268454
Pold_max = 1.4672485
den_err = 0.037533757
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5262790
Pold_max = 1.4793510
den_err = 0.030160448
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5259419
Pold_max = 1.4888499
den_err = 0.024234636
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5257540
Pold_max = 1.4963357
den_err = 0.019474578
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5256615
Pold_max = 1.5022570
den_err = 0.015651750
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5256284
Pold_max = 1.5069564
den_err = 0.012581702
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5256306
Pold_max = 1.5106974
den_err = 0.010115983
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5256522
Pold_max = 1.5136836
den_err = 0.0081353075
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5256827
Pold_max = 1.5160730
den_err = 0.0065439136
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5257157
Pold_max = 1.5179888
den_err = 0.0052649671
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5257469
Pold_max = 1.5195276
den_err = 0.0042368341
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5257743
Pold_max = 1.5207652
den_err = 0.0034100786
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5257965
Pold_max = 1.5217616
den_err = 0.0027450475
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5258132
Pold_max = 1.5225641
den_err = 0.0022099309
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5258245
Pold_max = 1.5232106
den_err = 0.0018412026
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5258307
Pold_max = 1.5237311
den_err = 0.0015572067
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5258324
Pold_max = 1.5241498
den_err = 0.0013226514
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5258301
Pold_max = 1.5244860
den_err = 0.0011969063
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5258244
Pold_max = 1.5247553
den_err = 0.0010898387
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5258158
Pold_max = 1.5249702
den_err = 0.00099285981
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5258050
Pold_max = 1.5251411
den_err = 0.00090499292
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5257924
Pold_max = 1.5252760
den_err = 0.00082534437
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5257784
Pold_max = 1.5253818
den_err = 0.00075310283
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5257634
Pold_max = 1.5254639
den_err = 0.00068753585
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5257478
Pold_max = 1.5255268
den_err = 0.00062798464
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5257317
Pold_max = 1.5255741
den_err = 0.00057385808
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5257155
Pold_max = 1.5256089
den_err = 0.00052462647
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5256993
Pold_max = 1.5256334
den_err = 0.00047981547
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5256832
Pold_max = 1.5256498
den_err = 0.00043900027
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5256675
Pold_max = 1.5256597
den_err = 0.00040180033
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5256521
Pold_max = 1.5256644
den_err = 0.00036787450
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5256373
Pold_max = 1.5256651
den_err = 0.00033691666
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5256229
Pold_max = 1.5256625
den_err = 0.00030865181
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5256091
Pold_max = 1.5256574
den_err = 0.00028283266
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5255958
Pold_max = 1.5256505
den_err = 0.00025923650
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5255832
Pold_max = 1.5256422
den_err = 0.00023766258
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5255712
Pold_max = 1.5256330
den_err = 0.00021792965
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5255598
Pold_max = 1.5256230
den_err = 0.00019987392
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5255489
Pold_max = 1.5256126
den_err = 0.00018334719
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5255387
Pold_max = 1.5256021
den_err = 0.00016821519
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5255290
Pold_max = 1.5255914
den_err = 0.00015435619
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5255199
Pold_max = 1.5255809
den_err = 0.00014165967
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5255113
Pold_max = 1.5255705
den_err = 0.00013002525
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5255032
Pold_max = 1.5255604
den_err = 0.00011936161
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5254956
Pold_max = 1.5255506
den_err = 0.00010958568
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5254885
Pold_max = 1.5255411
den_err = 0.00010062178
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5254818
Pold_max = 1.5255320
den_err = 9.2400957e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5254756
Pold_max = 1.5255233
den_err = 8.4860319e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5254697
Pold_max = 1.5255150
den_err = 7.7942483e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5254642
Pold_max = 1.5255071
den_err = 7.1595064e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5254591
Pold_max = 1.5254996
den_err = 6.5770211e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5254543
Pold_max = 1.5254926
den_err = 6.0424202e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5254498
Pold_max = 1.5254859
den_err = 5.5517065e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5254456
Pold_max = 1.5254795
den_err = 5.1012246e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5254417
Pold_max = 1.5254736
den_err = 4.6876304e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5254380
Pold_max = 1.5254680
den_err = 4.3144921e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5254346
Pold_max = 1.5254627
den_err = 3.9726293e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5254315
Pold_max = 1.5254578
den_err = 3.6578106e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5254285
Pold_max = 1.5254532
den_err = 3.3679032e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5254258
Pold_max = 1.5254488
den_err = 3.1009420e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5254232
Pold_max = 1.5254448
den_err = 2.8551158e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5254208
Pold_max = 1.5254410
den_err = 2.6287558e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5254185
Pold_max = 1.5254374
den_err = 2.4203243e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5254165
Pold_max = 1.5254341
den_err = 2.2284047e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5254145
Pold_max = 1.5254310
den_err = 2.0516915e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5254127
Pold_max = 1.5254281
den_err = 1.8889823e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5254111
Pold_max = 1.5254254
den_err = 1.7391693e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5254095
Pold_max = 1.5254228
den_err = 1.6012320e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5254080
Pold_max = 1.5254205
den_err = 1.4742303e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5254067
Pold_max = 1.5254183
den_err = 1.3572985e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5254054
Pold_max = 1.5254162
den_err = 1.2496391e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5254042
Pold_max = 1.5254143
den_err = 1.1505175e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5254032
Pold_max = 1.5254125
den_err = 1.0592573e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5254021
Pold_max = 1.5254109
den_err = 9.7523552e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8640000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.11273
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3380000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -508.41944
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.269
actual force: n=  0 MOL[i].f[n]=  -0.111175582435
all forces: n= 

s=  0 force(s,n)=  (-0.111175582435-0j)
s=  1 force(s,n)=  (-0.117695154646-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0635905643981
all forces: n= 

s=  0 force(s,n)=  (-0.0635905643981-0j)
s=  1 force(s,n)=  (-0.0609312489177-0j)
actual force: n=  2 MOL[i].f[n]=  0.0666527909074
all forces: n= 

s=  0 force(s,n)=  (0.0666527909074-0j)
s=  1 force(s,n)=  (0.0690314842762-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0264685772244
all forces: n= 

s=  0 force(s,n)=  (-0.0264685772244-0j)
s=  1 force(s,n)=  (-0.00995754151896-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0596084345074
all forces: n= 

s=  0 force(s,n)=  (-0.0596084345074-0j)
s=  1 force(s,n)=  (-0.0539890780499-0j)
actual force: n=  5 MOL[i].f[n]=  -0.11469728457
all forces: n= 

s=  0 force(s,n)=  (-0.11469728457-0j)
s=  1 force(s,n)=  (-0.111809587243-0j)
actual force: n=  6 MOL[i].f[n]=  0.0472279766595
all forces: n= 

s=  0 force(s,n)=  (0.0472279766595-0j)
s=  1 force(s,n)=  (0.013280423171-0j)
actual force: n=  7 MOL[i].f[n]=  0.0370629945022
all forces: n= 

s=  0 force(s,n)=  (0.0370629945022-0j)
s=  1 force(s,n)=  (0.0104882988461-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0654718014663
all forces: n= 

s=  0 force(s,n)=  (-0.0654718014663-0j)
s=  1 force(s,n)=  (-0.0581064994556-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0307822163515
all forces: n= 

s=  0 force(s,n)=  (-0.0307822163515-0j)
s=  1 force(s,n)=  (-0.0272098340194-0j)
actual force: n=  10 MOL[i].f[n]=  0.0391920761508
all forces: n= 

s=  0 force(s,n)=  (0.0391920761508-0j)
s=  1 force(s,n)=  (0.0417025827627-0j)
actual force: n=  11 MOL[i].f[n]=  0.0542132226544
all forces: n= 

s=  0 force(s,n)=  (0.0542132226544-0j)
s=  1 force(s,n)=  (0.044778602664-0j)
actual force: n=  12 MOL[i].f[n]=  0.142266347
all forces: n= 

s=  0 force(s,n)=  (0.142266347-0j)
s=  1 force(s,n)=  (0.127486098985-0j)
actual force: n=  13 MOL[i].f[n]=  0.00376911162573
all forces: n= 

s=  0 force(s,n)=  (0.00376911162573-0j)
s=  1 force(s,n)=  (0.00194854149338-0j)
actual force: n=  14 MOL[i].f[n]=  -0.00585306520766
all forces: n= 

s=  0 force(s,n)=  (-0.00585306520766-0j)
s=  1 force(s,n)=  (-0.00589182662737-0j)
actual force: n=  15 MOL[i].f[n]=  -0.15674674924
all forces: n= 

s=  0 force(s,n)=  (-0.15674674924-0j)
s=  1 force(s,n)=  (-0.144920203209-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0229514450753
all forces: n= 

s=  0 force(s,n)=  (-0.0229514450753-0j)
s=  1 force(s,n)=  (-0.0209085266802-0j)
actual force: n=  17 MOL[i].f[n]=  -0.00837851842761
all forces: n= 

s=  0 force(s,n)=  (-0.00837851842761-0j)
s=  1 force(s,n)=  (-0.00916755505752-0j)
actual force: n=  18 MOL[i].f[n]=  0.0461602071557
all forces: n= 

s=  0 force(s,n)=  (0.0461602071557-0j)
s=  1 force(s,n)=  (0.0456900506114-0j)
actual force: n=  19 MOL[i].f[n]=  0.0244512903725
all forces: n= 

s=  0 force(s,n)=  (0.0244512903725-0j)
s=  1 force(s,n)=  (0.0248360608103-0j)
actual force: n=  20 MOL[i].f[n]=  0.00335512688088
all forces: n= 

s=  0 force(s,n)=  (0.00335512688088-0j)
s=  1 force(s,n)=  (0.00411105198341-0j)
actual force: n=  21 MOL[i].f[n]=  0.00524599172388
all forces: n= 

s=  0 force(s,n)=  (0.00524599172388-0j)
s=  1 force(s,n)=  (0.00329342130326-0j)
actual force: n=  22 MOL[i].f[n]=  0.0250603681761
all forces: n= 

s=  0 force(s,n)=  (0.0250603681761-0j)
s=  1 force(s,n)=  (0.0257633485269-0j)
actual force: n=  23 MOL[i].f[n]=  0.0439170545168
all forces: n= 

s=  0 force(s,n)=  (0.0439170545168-0j)
s=  1 force(s,n)=  (0.0438388578122-0j)
actual force: n=  24 MOL[i].f[n]=  0.00282374885426
all forces: n= 

s=  0 force(s,n)=  (0.00282374885426-0j)
s=  1 force(s,n)=  (0.00369065627766-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0107452076481
all forces: n= 

s=  0 force(s,n)=  (-0.0107452076481-0j)
s=  1 force(s,n)=  (-0.0109594625267-0j)
actual force: n=  26 MOL[i].f[n]=  0.00586191299245
all forces: n= 

s=  0 force(s,n)=  (0.00586191299245-0j)
s=  1 force(s,n)=  (0.00625703023455-0j)
actual force: n=  27 MOL[i].f[n]=  0.0298732235708
all forces: n= 

s=  0 force(s,n)=  (0.0298732235708-0j)
s=  1 force(s,n)=  (0.0301732333892-0j)
actual force: n=  28 MOL[i].f[n]=  0.0339500068072
all forces: n= 

s=  0 force(s,n)=  (0.0339500068072-0j)
s=  1 force(s,n)=  (0.0333784661908-0j)
actual force: n=  29 MOL[i].f[n]=  0.0362460170073
all forces: n= 

s=  0 force(s,n)=  (0.0362460170073-0j)
s=  1 force(s,n)=  (0.0364622635255-0j)
actual force: n=  30 MOL[i].f[n]=  0.0142190664791
all forces: n= 

s=  0 force(s,n)=  (0.0142190664791-0j)
s=  1 force(s,n)=  (0.0144459525578-0j)
actual force: n=  31 MOL[i].f[n]=  0.00150974449698
all forces: n= 

s=  0 force(s,n)=  (0.00150974449698-0j)
s=  1 force(s,n)=  (0.0004804376739-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0137183385709
all forces: n= 

s=  0 force(s,n)=  (-0.0137183385709-0j)
s=  1 force(s,n)=  (-0.0133294856843-0j)
actual force: n=  33 MOL[i].f[n]=  0.0913240220549
all forces: n= 

s=  0 force(s,n)=  (0.0913240220549-0j)
s=  1 force(s,n)=  (0.187401706016-0j)
actual force: n=  34 MOL[i].f[n]=  -0.12648906254
all forces: n= 

s=  0 force(s,n)=  (-0.12648906254-0j)
s=  1 force(s,n)=  (-0.119773280825-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0332701705347
all forces: n= 

s=  0 force(s,n)=  (-0.0332701705347-0j)
s=  1 force(s,n)=  (0.0487043666636-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0348343332267
all forces: n= 

s=  0 force(s,n)=  (-0.0348343332267-0j)
s=  1 force(s,n)=  (-0.0516314004841-0j)
actual force: n=  37 MOL[i].f[n]=  0.113897668243
all forces: n= 

s=  0 force(s,n)=  (0.113897668243-0j)
s=  1 force(s,n)=  (0.109822737158-0j)
actual force: n=  38 MOL[i].f[n]=  0.00889048786549
all forces: n= 

s=  0 force(s,n)=  (0.00889048786549-0j)
s=  1 force(s,n)=  (0.00654316648574-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0174309432447
all forces: n= 

s=  0 force(s,n)=  (-0.0174309432447-0j)
s=  1 force(s,n)=  (-0.146482225785-0j)
actual force: n=  40 MOL[i].f[n]=  -0.1360704764
all forces: n= 

s=  0 force(s,n)=  (-0.1360704764-0j)
s=  1 force(s,n)=  (-0.117269744943-0j)
actual force: n=  41 MOL[i].f[n]=  -0.00679647741059
all forces: n= 

s=  0 force(s,n)=  (-0.00679647741059-0j)
s=  1 force(s,n)=  (-0.0555722822774-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0197782151285
all forces: n= 

s=  0 force(s,n)=  (-0.0197782151285-0j)
s=  1 force(s,n)=  (0.00633145834404-0j)
actual force: n=  43 MOL[i].f[n]=  0.139433290959
all forces: n= 

s=  0 force(s,n)=  (0.139433290959-0j)
s=  1 force(s,n)=  (0.110144751965-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00357073728663
all forces: n= 

s=  0 force(s,n)=  (-0.00357073728663-0j)
s=  1 force(s,n)=  (-0.0083289952853-0j)
actual force: n=  45 MOL[i].f[n]=  0.0116783107246
all forces: n= 

s=  0 force(s,n)=  (0.0116783107246-0j)
s=  1 force(s,n)=  (0.0867660970015-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0352648867129
all forces: n= 

s=  0 force(s,n)=  (-0.0352648867129-0j)
s=  1 force(s,n)=  (0.0185718433102-0j)
actual force: n=  47 MOL[i].f[n]=  0.0547911234337
all forces: n= 

s=  0 force(s,n)=  (0.0547911234337-0j)
s=  1 force(s,n)=  (-0.00637351447427-0j)
actual force: n=  48 MOL[i].f[n]=  0.0121513201224
all forces: n= 

s=  0 force(s,n)=  (0.0121513201224-0j)
s=  1 force(s,n)=  (-0.0512958145263-0j)
actual force: n=  49 MOL[i].f[n]=  0.0351158073694
all forces: n= 

s=  0 force(s,n)=  (0.0351158073694-0j)
s=  1 force(s,n)=  (0.0217929357058-0j)
actual force: n=  50 MOL[i].f[n]=  0.0671158609281
all forces: n= 

s=  0 force(s,n)=  (0.0671158609281-0j)
s=  1 force(s,n)=  (0.0728126458614-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0304009580023
all forces: n= 

s=  0 force(s,n)=  (-0.0304009580023-0j)
s=  1 force(s,n)=  (-0.030643514081-0j)
actual force: n=  52 MOL[i].f[n]=  0.0236062838175
all forces: n= 

s=  0 force(s,n)=  (0.0236062838175-0j)
s=  1 force(s,n)=  (0.0149096555619-0j)
actual force: n=  53 MOL[i].f[n]=  0.154032922705
all forces: n= 

s=  0 force(s,n)=  (0.154032922705-0j)
s=  1 force(s,n)=  (0.215618207508-0j)
actual force: n=  54 MOL[i].f[n]=  0.220266178117
all forces: n= 

s=  0 force(s,n)=  (0.220266178117-0j)
s=  1 force(s,n)=  (0.227632618159-0j)
actual force: n=  55 MOL[i].f[n]=  0.0683864542038
all forces: n= 

s=  0 force(s,n)=  (0.0683864542038-0j)
s=  1 force(s,n)=  (0.053970832555-0j)
actual force: n=  56 MOL[i].f[n]=  0.0907528656017
all forces: n= 

s=  0 force(s,n)=  (0.0907528656017-0j)
s=  1 force(s,n)=  (0.0477981275928-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0386624378189
all forces: n= 

s=  0 force(s,n)=  (-0.0386624378189-0j)
s=  1 force(s,n)=  (-0.0349871214349-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0093814158295
all forces: n= 

s=  0 force(s,n)=  (-0.0093814158295-0j)
s=  1 force(s,n)=  (-0.0124191005772-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0327265799877
all forces: n= 

s=  0 force(s,n)=  (-0.0327265799877-0j)
s=  1 force(s,n)=  (-0.0342386201044-0j)
actual force: n=  60 MOL[i].f[n]=  -0.092565623574
all forces: n= 

s=  0 force(s,n)=  (-0.092565623574-0j)
s=  1 force(s,n)=  (-0.0192285758642-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0404472831733
all forces: n= 

s=  0 force(s,n)=  (-0.0404472831733-0j)
s=  1 force(s,n)=  (-0.0396344158529-0j)
actual force: n=  62 MOL[i].f[n]=  -0.168086837987
all forces: n= 

s=  0 force(s,n)=  (-0.168086837987-0j)
s=  1 force(s,n)=  (-0.176278389314-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0352825985006
all forces: n= 

s=  0 force(s,n)=  (-0.0352825985006-0j)
s=  1 force(s,n)=  (-0.0344509722018-0j)
actual force: n=  64 MOL[i].f[n]=  0.0144936693924
all forces: n= 

s=  0 force(s,n)=  (0.0144936693924-0j)
s=  1 force(s,n)=  (0.0138742638868-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0308523454578
all forces: n= 

s=  0 force(s,n)=  (-0.0308523454578-0j)
s=  1 force(s,n)=  (-0.0304754529617-0j)
actual force: n=  66 MOL[i].f[n]=  0.117854516161
all forces: n= 

s=  0 force(s,n)=  (0.117854516161-0j)
s=  1 force(s,n)=  (0.0684985016473-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0453737990207
all forces: n= 

s=  0 force(s,n)=  (-0.0453737990207-0j)
s=  1 force(s,n)=  (-0.029001503049-0j)
actual force: n=  68 MOL[i].f[n]=  -0.122354306898
all forces: n= 

s=  0 force(s,n)=  (-0.122354306898-0j)
s=  1 force(s,n)=  (-0.107748562462-0j)
actual force: n=  69 MOL[i].f[n]=  -0.114402893973
all forces: n= 

s=  0 force(s,n)=  (-0.114402893973-0j)
s=  1 force(s,n)=  (-0.114017950887-0j)
actual force: n=  70 MOL[i].f[n]=  -0.024946006098
all forces: n= 

s=  0 force(s,n)=  (-0.024946006098-0j)
s=  1 force(s,n)=  (-0.0268606989993-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0145186478715
all forces: n= 

s=  0 force(s,n)=  (-0.0145186478715-0j)
s=  1 force(s,n)=  (-0.0147533360963-0j)
actual force: n=  72 MOL[i].f[n]=  0.00352107820131
all forces: n= 

s=  0 force(s,n)=  (0.00352107820131-0j)
s=  1 force(s,n)=  (0.00429303672816-0j)
actual force: n=  73 MOL[i].f[n]=  0.00916040992607
all forces: n= 

s=  0 force(s,n)=  (0.00916040992607-0j)
s=  1 force(s,n)=  (0.00607006632628-0j)
actual force: n=  74 MOL[i].f[n]=  0.00219943019118
all forces: n= 

s=  0 force(s,n)=  (0.00219943019118-0j)
s=  1 force(s,n)=  (0.00295516776846-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0360808581033
all forces: n= 

s=  0 force(s,n)=  (-0.0360808581033-0j)
s=  1 force(s,n)=  (-0.0364629455335-0j)
actual force: n=  76 MOL[i].f[n]=  0.00577940536161
all forces: n= 

s=  0 force(s,n)=  (0.00577940536161-0j)
s=  1 force(s,n)=  (0.00399223764807-0j)
actual force: n=  77 MOL[i].f[n]=  0.0322662959919
all forces: n= 

s=  0 force(s,n)=  (0.0322662959919-0j)
s=  1 force(s,n)=  (0.0331631346676-0j)
half  4.98098352872 9.75416445621 -0.0264685772244 -113.554462097
end  4.98098352872 9.48947868397 -0.0264685772244 0.205445605539
Hopping probability matrix = 

    0.059547592     0.94045241
     0.91136722    0.088632785
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.98098352872 7.93507511 -0.0264685772244
n= 0 D(0,1,n)=  1.71183293824
n= 1 D(0,1,n)=  1.39420311502
n= 2 D(0,1,n)=  -1.96503630292
n= 3 D(0,1,n)=  6.74648843779
n= 4 D(0,1,n)=  2.55127548432
n= 5 D(0,1,n)=  -2.41299217749
n= 6 D(0,1,n)=  -1.1845591353
n= 7 D(0,1,n)=  3.70042761654
n= 8 D(0,1,n)=  2.69453457352
n= 9 D(0,1,n)=  -1.03908593046
n= 10 D(0,1,n)=  -5.12482096516
n= 11 D(0,1,n)=  -4.68071892706
n= 12 D(0,1,n)=  3.38773855754
n= 13 D(0,1,n)=  -3.89059156381
n= 14 D(0,1,n)=  4.7422352233
n= 15 D(0,1,n)=  -0.0864190652832
n= 16 D(0,1,n)=  1.9527727796
n= 17 D(0,1,n)=  -3.20503200397
n= 18 D(0,1,n)=  -2.59641513011
n= 19 D(0,1,n)=  -1.87128314669
n= 20 D(0,1,n)=  1.20837225952
n= 21 D(0,1,n)=  -1.61235038694
n= 22 D(0,1,n)=  -2.3903958544
n= 23 D(0,1,n)=  0.122944345963
n= 24 D(0,1,n)=  -1.48231528117
n= 25 D(0,1,n)=  0.132676368858
n= 26 D(0,1,n)=  -1.92888074878
n= 27 D(0,1,n)=  0.0211255174216
n= 28 D(0,1,n)=  0.251500933481
n= 29 D(0,1,n)=  -0.782854657111
n= 30 D(0,1,n)=  -2.09575261095
n= 31 D(0,1,n)=  0.993461090045
n= 32 D(0,1,n)=  2.22541361535
n= 33 D(0,1,n)=  0.769069223381
n= 34 D(0,1,n)=  -0.313466334487
n= 35 D(0,1,n)=  -2.37257673139
n= 36 D(0,1,n)=  -5.51312557032
n= 37 D(0,1,n)=  1.79107732019
n= 38 D(0,1,n)=  4.02196318353
n= 39 D(0,1,n)=  7.38056305867
n= 40 D(0,1,n)=  -2.13298703473
n= 41 D(0,1,n)=  7.99846293753
n= 42 D(0,1,n)=  0.0240562479132
n= 43 D(0,1,n)=  -0.140471156417
n= 44 D(0,1,n)=  -0.0407731600802
n= 45 D(0,1,n)=  -8.95689141517
n= 46 D(0,1,n)=  5.52267840287
n= 47 D(0,1,n)=  -4.0525218614
n= 48 D(0,1,n)=  -1.68374992567
n= 49 D(0,1,n)=  2.16876664742
n= 50 D(0,1,n)=  9.6833082053
n= 51 D(0,1,n)=  1.25579971508
n= 52 D(0,1,n)=  1.72575238243
n= 53 D(0,1,n)=  4.44606959145
n= 54 D(0,1,n)=  0.745155103737
n= 55 D(0,1,n)=  8.44679577737
n= 56 D(0,1,n)=  -2.11077168264
n= 57 D(0,1,n)=  0.785452550831
n= 58 D(0,1,n)=  -10.3028629408
n= 59 D(0,1,n)=  -10.2986262119
n= 60 D(0,1,n)=  1.33818861327
n= 61 D(0,1,n)=  -1.59863888818
n= 62 D(0,1,n)=  1.58798395695
n= 63 D(0,1,n)=  0.967501015612
n= 64 D(0,1,n)=  -0.943629530424
n= 65 D(0,1,n)=  -0.542418852034
n= 66 D(0,1,n)=  -2.19201068896
n= 67 D(0,1,n)=  -3.17903799834
n= 68 D(0,1,n)=  -5.10874211959
n= 69 D(0,1,n)=  3.20856403473
n= 70 D(0,1,n)=  1.44389065588
n= 71 D(0,1,n)=  0.804361919628
n= 72 D(0,1,n)=  0.154407347794
n= 73 D(0,1,n)=  -0.0542491829345
n= 74 D(0,1,n)=  -0.0882786242355
n= 75 D(0,1,n)=  -0.0532672216818
n= 76 D(0,1,n)=  -0.132843977686
n= 77 D(0,1,n)=  0.0545742485712
v=  [-0.00078086652942685486, -0.00029859405677361105, 8.7858604047954991e-05, 0.00035033654568450732, -0.00018697464632298321, -2.6240307608022844e-05, -0.00014649073268808882, 0.00040955294395278083, -0.00082279961519801756, 0.00054005050990773315, -0.00073502659583898748, -0.0003364919796602929, -0.00086594749596996816, -0.00030706218489533459, -2.9237320782570667e-05, 0.00040414355139239272, -2.8006843841818282e-05, 0.00068576936960220792, 0.0023373692316225516, 0.0039596715481798354, -0.0019706331841724684, 0.00093507169569602042, 0.0032221791497950027, 0.0010476445804791122, -0.00058492047036366355, -0.0022571094300463052, -0.00021323069803156882, 0.00046173330346775026, -0.00031580337643083596, -0.0010884745485262354, 0.0011350575578940949, 0.00081270395107528842, 0.0010377888005939321, -2.5726426265028721e-05, -3.7964196888884764e-05, 0.00066150914146807956, -0.0033502461214162788, 0.00053147117386066192, 0.00091165745870334795, -0.00024974078426841776, 0.00023872464379691457, 0.00060315518075124282, -0.00012825043434805858, 0.00083081892777082695, -0.001681736027453105, 0.00045076714480994363, 2.032972617871594e-05, 7.8608347973878855e-05, -0.00079846012934838527, 0.00029255996149264702, -0.00045584535547262288, -0.00077326809700809288, 0.00063899826716271588, 0.00054098965992540758, 0.00073785324981604373, -0.0003106433944189646, 0.00029672547290228045, -0.00010157568705752531, 0.0026748780351086936, -0.001466445239443423, 0.00084208283860503911, -0.0012719808199041524, -0.00079146365861726897, 0.0023816265141624526, 0.00056873029488074399, -0.00018854607935747672, 0.00034347863562922052, 0.00066001558595577014, -0.00030686311509513269, -0.0022954876607882957, 0.00017032493927180253, 0.00023360006683455797, -0.00042811173309880525, -0.00126793079284087, -9.0239326132597695e-05, -0.00015297710163893972, 0.0015884991540074198, -0.0012481295857698158]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999772
Pold_max = 1.9998873
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999999
Pold_max = 1.9998873
den_err = 1.9991596
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999909
Pold_max = 1.9999772
den_err = 1.9999153
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999999
den_err = 1.9999964
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999926
Pold_max = 1.9999909
den_err = 1.9999964
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999968
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999926
Pold_max = 1.9999926
den_err = 1.9999968
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999816
Pold_max = 1.9999998
den_err = 0.39999937
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999156
Pold_max = 1.6004230
den_err = 0.31999534
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9215052
Pold_max = 1.5434241
den_err = 0.25598211
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5597528
Pold_max = 1.4702320
den_err = 0.19713796
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5448066
Pold_max = 1.4221681
den_err = 0.13440434
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5360293
Pold_max = 1.3646873
den_err = 0.11001586
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5305257
Pold_max = 1.3704267
den_err = 0.089160461
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5269879
Pold_max = 1.4035472
den_err = 0.071938226
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5246938
Pold_max = 1.4289429
den_err = 0.057915570
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5232068
Pold_max = 1.4485519
den_err = 0.046575027
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5222507
Pold_max = 1.4637803
den_err = 0.037435424
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5216455
Pold_max = 1.4756656
den_err = 0.030083151
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5212720
Pold_max = 1.4849826
den_err = 0.024174393
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5210505
Pold_max = 1.4923152
den_err = 0.019427985
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5209273
Pold_max = 1.4981065
den_err = 0.015615979
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5208663
Pold_max = 1.5026953
den_err = 0.012554444
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5208432
Pold_max = 1.5063417
den_err = 0.010095374
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5208420
Pold_max = 1.5092466
den_err = 0.0081198567
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5208520
Pold_max = 1.5115659
den_err = 0.0065324371
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5208665
Pold_max = 1.5134212
den_err = 0.0052565298
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5208811
Pold_max = 1.5149073
den_err = 0.0042307021
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5208935
Pold_max = 1.5160992
den_err = 0.0034056788
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5209023
Pold_max = 1.5170556
den_err = 0.0027419351
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5209069
Pold_max = 1.5178231
den_err = 0.0022134780
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5209074
Pold_max = 1.5184390
den_err = 0.0018640853
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5209038
Pold_max = 1.5189326
den_err = 0.0015763234
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5208966
Pold_max = 1.5193275
den_err = 0.0013386085
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5208863
Pold_max = 1.5196428
den_err = 0.0011986484
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5208734
Pold_max = 1.5198935
den_err = 0.0010894245
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5208584
Pold_max = 1.5200921
den_err = 0.00099067221
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5208417
Pold_max = 1.5202484
den_err = 0.00090136605
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5208238
Pold_max = 1.5203704
den_err = 0.00082056778
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5208050
Pold_max = 1.5204646
den_err = 0.00074742592
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5207857
Pold_max = 1.5205365
den_err = 0.00068117210
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5207661
Pold_max = 1.5205902
den_err = 0.00062111568
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5207465
Pold_max = 1.5206293
den_err = 0.00056663748
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5207270
Pold_max = 1.5206567
den_err = 0.00051718322
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5207079
Pold_max = 1.5206746
den_err = 0.00047225713
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5206892
Pold_max = 1.5206851
den_err = 0.00043141581
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5206710
Pold_max = 1.5206896
den_err = 0.00039426267
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5206534
Pold_max = 1.5206896
den_err = 0.00036044272
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5206365
Pold_max = 1.5206858
den_err = 0.00032963801
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5206203
Pold_max = 1.5206794
den_err = 0.00030156344
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5206048
Pold_max = 1.5206708
den_err = 0.00027596311
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5205901
Pold_max = 1.5206607
den_err = 0.00025260708
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5205761
Pold_max = 1.5206495
den_err = 0.00023128846
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5205628
Pold_max = 1.5206376
den_err = 0.00021182088
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5205502
Pold_max = 1.5206253
den_err = 0.00019403630
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5205383
Pold_max = 1.5206128
den_err = 0.00017778298
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5205271
Pold_max = 1.5206003
den_err = 0.00016292377
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5205166
Pold_max = 1.5205879
den_err = 0.00014933459
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5205067
Pold_max = 1.5205757
den_err = 0.00013690305
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5204973
Pold_max = 1.5205639
den_err = 0.00012552725
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5204886
Pold_max = 1.5205525
den_err = 0.00011511475
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5204804
Pold_max = 1.5205414
den_err = 0.00010558159
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5204727
Pold_max = 1.5205309
den_err = 9.6853946e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5204655
Pold_max = 1.5205208
den_err = 8.9070627e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5204588
Pold_max = 1.5205112
den_err = 8.1914838e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5204525
Pold_max = 1.5205020
den_err = 7.5335706e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5204466
Pold_max = 1.5204934
den_err = 6.9286531e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5204411
Pold_max = 1.5204852
den_err = 6.3724433e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5204360
Pold_max = 1.5204775
den_err = 5.8610037e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5204312
Pold_max = 1.5204702
den_err = 5.3907173e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5204267
Pold_max = 1.5204633
den_err = 4.9582614e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5204225
Pold_max = 1.5204569
den_err = 4.5605833e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5204187
Pold_max = 1.5204509
den_err = 4.1948780e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5204150
Pold_max = 1.5204452
den_err = 3.8585676e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5204117
Pold_max = 1.5204399
den_err = 3.5492832e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5204085
Pold_max = 1.5204349
den_err = 3.2648472e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5204056
Pold_max = 1.5204303
den_err = 3.0032583e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5204029
Pold_max = 1.5204259
den_err = 2.7626768e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5204003
Pold_max = 1.5204219
den_err = 2.5414116e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5203980
Pold_max = 1.5204181
den_err = 2.3379081e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5203958
Pold_max = 1.5204145
den_err = 2.1507371e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5203937
Pold_max = 1.5204112
den_err = 1.9785847e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5203918
Pold_max = 1.5204081
den_err = 1.8202431e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5203901
Pold_max = 1.5204053
den_err = 1.6746016e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5203884
Pold_max = 1.5204026
den_err = 1.5406393e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5203869
Pold_max = 1.5204001
den_err = 1.4174173e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5203855
Pold_max = 1.5203977
den_err = 1.3040725e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5203841
Pold_max = 1.5203956
den_err = 1.1998114e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5203829
Pold_max = 1.5203936
den_err = 1.1039042e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5203818
Pold_max = 1.5203917
den_err = 1.0156801e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5203807
Pold_max = 1.5203899
den_err = 9.3452198e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9740000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.7280000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -507.79967
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -508.10111
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3530000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.378
actual force: n=  0 MOL[i].f[n]=  -0.0368501312129
all forces: n= 

s=  0 force(s,n)=  (-0.0368501312129-0j)
s=  1 force(s,n)=  (-0.0437600376462-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0121959633971
all forces: n= 

s=  0 force(s,n)=  (-0.0121959633971-0j)
s=  1 force(s,n)=  (-0.00956028649204-0j)
actual force: n=  2 MOL[i].f[n]=  0.0693545964755
all forces: n= 

s=  0 force(s,n)=  (0.0693545964755-0j)
s=  1 force(s,n)=  (0.0719518807411-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0286597519281
all forces: n= 

s=  0 force(s,n)=  (-0.0286597519281-0j)
s=  1 force(s,n)=  (-0.0119415334746-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0239515825841
all forces: n= 

s=  0 force(s,n)=  (-0.0239515825841-0j)
s=  1 force(s,n)=  (-0.0187896861842-0j)
actual force: n=  5 MOL[i].f[n]=  -0.074058484264
all forces: n= 

s=  0 force(s,n)=  (-0.074058484264-0j)
s=  1 force(s,n)=  (-0.0706513721179-0j)
actual force: n=  6 MOL[i].f[n]=  0.042262635527
all forces: n= 

s=  0 force(s,n)=  (0.042262635527-0j)
s=  1 force(s,n)=  (0.00925171077689-0j)
actual force: n=  7 MOL[i].f[n]=  0.0404857533471
all forces: n= 

s=  0 force(s,n)=  (0.0404857533471-0j)
s=  1 force(s,n)=  (0.0139636539133-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0455636105765
all forces: n= 

s=  0 force(s,n)=  (-0.0455636105765-0j)
s=  1 force(s,n)=  (-0.0393302512711-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0657041530568
all forces: n= 

s=  0 force(s,n)=  (-0.0657041530568-0j)
s=  1 force(s,n)=  (-0.0620180983377-0j)
actual force: n=  10 MOL[i].f[n]=  0.035703620075
all forces: n= 

s=  0 force(s,n)=  (0.035703620075-0j)
s=  1 force(s,n)=  (0.038159311832-0j)
actual force: n=  11 MOL[i].f[n]=  0.0682118185236
all forces: n= 

s=  0 force(s,n)=  (0.0682118185236-0j)
s=  1 force(s,n)=  (0.0593398342441-0j)
actual force: n=  12 MOL[i].f[n]=  0.173341532276
all forces: n= 

s=  0 force(s,n)=  (0.173341532276-0j)
s=  1 force(s,n)=  (0.159214273558-0j)
actual force: n=  13 MOL[i].f[n]=  0.00382708702073
all forces: n= 

s=  0 force(s,n)=  (0.00382708702073-0j)
s=  1 force(s,n)=  (0.002367401414-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0270608394747
all forces: n= 

s=  0 force(s,n)=  (-0.0270608394747-0j)
s=  1 force(s,n)=  (-0.0274546636762-0j)
actual force: n=  15 MOL[i].f[n]=  -0.172937662758
all forces: n= 

s=  0 force(s,n)=  (-0.172937662758-0j)
s=  1 force(s,n)=  (-0.161806805504-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0363019929887
all forces: n= 

s=  0 force(s,n)=  (-0.0363019929887-0j)
s=  1 force(s,n)=  (-0.0345789184214-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0244555096246
all forces: n= 

s=  0 force(s,n)=  (-0.0244555096246-0j)
s=  1 force(s,n)=  (-0.0251345407727-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0154754078243
all forces: n= 

s=  0 force(s,n)=  (-0.0154754078243-0j)
s=  1 force(s,n)=  (-0.0159927615782-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0183811786494
all forces: n= 

s=  0 force(s,n)=  (-0.0183811786494-0j)
s=  1 force(s,n)=  (-0.0178416885935-0j)
actual force: n=  20 MOL[i].f[n]=  0.00298760515748
all forces: n= 

s=  0 force(s,n)=  (0.00298760515748-0j)
s=  1 force(s,n)=  (0.00366082581024-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00973901084114
all forces: n= 

s=  0 force(s,n)=  (-0.00973901084114-0j)
s=  1 force(s,n)=  (-0.0115449651622-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0110441295914
all forces: n= 

s=  0 force(s,n)=  (-0.0110441295914-0j)
s=  1 force(s,n)=  (-0.0103638064446-0j)
actual force: n=  23 MOL[i].f[n]=  0.0105300574628
all forces: n= 

s=  0 force(s,n)=  (0.0105300574628-0j)
s=  1 force(s,n)=  (0.0104254540725-0j)
actual force: n=  24 MOL[i].f[n]=  0.0211738422721
all forces: n= 

s=  0 force(s,n)=  (0.0211738422721-0j)
s=  1 force(s,n)=  (0.0220706359648-0j)
actual force: n=  25 MOL[i].f[n]=  -0.00425556300354
all forces: n= 

s=  0 force(s,n)=  (-0.00425556300354-0j)
s=  1 force(s,n)=  (-0.00454067566515-0j)
actual force: n=  26 MOL[i].f[n]=  0.00892243300973
all forces: n= 

s=  0 force(s,n)=  (0.00892243300973-0j)
s=  1 force(s,n)=  (0.00931883457404-0j)
actual force: n=  27 MOL[i].f[n]=  0.0298806827062
all forces: n= 

s=  0 force(s,n)=  (0.0298806827062-0j)
s=  1 force(s,n)=  (0.0301966271408-0j)
actual force: n=  28 MOL[i].f[n]=  0.0362746598488
all forces: n= 

s=  0 force(s,n)=  (0.0362746598488-0j)
s=  1 force(s,n)=  (0.0357202425943-0j)
actual force: n=  29 MOL[i].f[n]=  0.0412746691522
all forces: n= 

s=  0 force(s,n)=  (0.0412746691522-0j)
s=  1 force(s,n)=  (0.0414686923007-0j)
actual force: n=  30 MOL[i].f[n]=  0.0120573929028
all forces: n= 

s=  0 force(s,n)=  (0.0120573929028-0j)
s=  1 force(s,n)=  (0.0122994478516-0j)
actual force: n=  31 MOL[i].f[n]=  0.000970348307081
all forces: n= 

s=  0 force(s,n)=  (0.000970348307081-0j)
s=  1 force(s,n)=  (-0.000157672854073-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0134009831174
all forces: n= 

s=  0 force(s,n)=  (-0.0134009831174-0j)
s=  1 force(s,n)=  (-0.0129628397009-0j)
actual force: n=  33 MOL[i].f[n]=  0.0912141237698
all forces: n= 

s=  0 force(s,n)=  (0.0912141237698-0j)
s=  1 force(s,n)=  (0.184432837292-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0923762195397
all forces: n= 

s=  0 force(s,n)=  (-0.0923762195397-0j)
s=  1 force(s,n)=  (-0.0858450589155-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0497964344233
all forces: n= 

s=  0 force(s,n)=  (-0.0497964344233-0j)
s=  1 force(s,n)=  (0.032032990753-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0243662716591
all forces: n= 

s=  0 force(s,n)=  (-0.0243662716591-0j)
s=  1 force(s,n)=  (-0.0404775171925-0j)
actual force: n=  37 MOL[i].f[n]=  0.0790380536155
all forces: n= 

s=  0 force(s,n)=  (0.0790380536155-0j)
s=  1 force(s,n)=  (0.0745559701597-0j)
actual force: n=  38 MOL[i].f[n]=  0.00699642184367
all forces: n= 

s=  0 force(s,n)=  (0.00699642184367-0j)
s=  1 force(s,n)=  (0.00504125525553-0j)
actual force: n=  39 MOL[i].f[n]=  -0.00196913774598
all forces: n= 

s=  0 force(s,n)=  (-0.00196913774598-0j)
s=  1 force(s,n)=  (-0.129231194954-0j)
actual force: n=  40 MOL[i].f[n]=  -0.132787011292
all forces: n= 

s=  0 force(s,n)=  (-0.132787011292-0j)
s=  1 force(s,n)=  (-0.114637662242-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0189749527574
all forces: n= 

s=  0 force(s,n)=  (-0.0189749527574-0j)
s=  1 force(s,n)=  (-0.0667535685694-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0187764321092
all forces: n= 

s=  0 force(s,n)=  (-0.0187764321092-0j)
s=  1 force(s,n)=  (0.00659418578189-0j)
actual force: n=  43 MOL[i].f[n]=  0.134738638705
all forces: n= 

s=  0 force(s,n)=  (0.134738638705-0j)
s=  1 force(s,n)=  (0.106789096606-0j)
actual force: n=  44 MOL[i].f[n]=  0.00139671040261
all forces: n= 

s=  0 force(s,n)=  (0.00139671040261-0j)
s=  1 force(s,n)=  (-0.00499387431024-0j)
actual force: n=  45 MOL[i].f[n]=  -0.027867277882
all forces: n= 

s=  0 force(s,n)=  (-0.027867277882-0j)
s=  1 force(s,n)=  (0.0512851443557-0j)
actual force: n=  46 MOL[i].f[n]=  -0.039504434308
all forces: n= 

s=  0 force(s,n)=  (-0.039504434308-0j)
s=  1 force(s,n)=  (0.0145059458181-0j)
actual force: n=  47 MOL[i].f[n]=  0.0614441983333
all forces: n= 

s=  0 force(s,n)=  (0.0614441983333-0j)
s=  1 force(s,n)=  (0.00323519598664-0j)
actual force: n=  48 MOL[i].f[n]=  0.0458430308466
all forces: n= 

s=  0 force(s,n)=  (0.0458430308466-0j)
s=  1 force(s,n)=  (-0.0205514071855-0j)
actual force: n=  49 MOL[i].f[n]=  0.0381941036498
all forces: n= 

s=  0 force(s,n)=  (0.0381941036498-0j)
s=  1 force(s,n)=  (0.0247090336526-0j)
actual force: n=  50 MOL[i].f[n]=  0.0611445232789
all forces: n= 

s=  0 force(s,n)=  (0.0611445232789-0j)
s=  1 force(s,n)=  (0.0657154562319-0j)
actual force: n=  51 MOL[i].f[n]=  0.0230747725335
all forces: n= 

s=  0 force(s,n)=  (0.0230747725335-0j)
s=  1 force(s,n)=  (0.0212188046713-0j)
actual force: n=  52 MOL[i].f[n]=  0.0115411146656
all forces: n= 

s=  0 force(s,n)=  (0.0115411146656-0j)
s=  1 force(s,n)=  (0.00363229874775-0j)
actual force: n=  53 MOL[i].f[n]=  0.131710592542
all forces: n= 

s=  0 force(s,n)=  (0.131710592542-0j)
s=  1 force(s,n)=  (0.191765660446-0j)
actual force: n=  54 MOL[i].f[n]=  0.159050543331
all forces: n= 

s=  0 force(s,n)=  (0.159050543331-0j)
s=  1 force(s,n)=  (0.167403195534-0j)
actual force: n=  55 MOL[i].f[n]=  0.0609104619997
all forces: n= 

s=  0 force(s,n)=  (0.0609104619997-0j)
s=  1 force(s,n)=  (0.0460776546475-0j)
actual force: n=  56 MOL[i].f[n]=  0.0782649058574
all forces: n= 

s=  0 force(s,n)=  (0.0782649058574-0j)
s=  1 force(s,n)=  (0.0371990991758-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0389341566565
all forces: n= 

s=  0 force(s,n)=  (-0.0389341566565-0j)
s=  1 force(s,n)=  (-0.0352132575835-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00915305800794
all forces: n= 

s=  0 force(s,n)=  (-0.00915305800794-0j)
s=  1 force(s,n)=  (-0.0122218576609-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0284552803744
all forces: n= 

s=  0 force(s,n)=  (-0.0284552803744-0j)
s=  1 force(s,n)=  (-0.0299860858275-0j)
actual force: n=  60 MOL[i].f[n]=  -0.114908963098
all forces: n= 

s=  0 force(s,n)=  (-0.114908963098-0j)
s=  1 force(s,n)=  (-0.0401209555683-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0288065441778
all forces: n= 

s=  0 force(s,n)=  (-0.0288065441778-0j)
s=  1 force(s,n)=  (-0.0294928189307-0j)
actual force: n=  62 MOL[i].f[n]=  -0.133563568575
all forces: n= 

s=  0 force(s,n)=  (-0.133563568575-0j)
s=  1 force(s,n)=  (-0.141292831326-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0658726877445
all forces: n= 

s=  0 force(s,n)=  (-0.0658726877445-0j)
s=  1 force(s,n)=  (-0.0648349947102-0j)
actual force: n=  64 MOL[i].f[n]=  0.0174545366924
all forces: n= 

s=  0 force(s,n)=  (0.0174545366924-0j)
s=  1 force(s,n)=  (0.0169284221551-0j)
actual force: n=  65 MOL[i].f[n]=  -0.037331073493
all forces: n= 

s=  0 force(s,n)=  (-0.037331073493-0j)
s=  1 force(s,n)=  (-0.0369548620047-0j)
actual force: n=  66 MOL[i].f[n]=  0.123610267251
all forces: n= 

s=  0 force(s,n)=  (0.123610267251-0j)
s=  1 force(s,n)=  (0.07229696888-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0520903052009
all forces: n= 

s=  0 force(s,n)=  (-0.0520903052009-0j)
s=  1 force(s,n)=  (-0.0345432834683-0j)
actual force: n=  68 MOL[i].f[n]=  -0.124308904065
all forces: n= 

s=  0 force(s,n)=  (-0.124308904065-0j)
s=  1 force(s,n)=  (-0.111575751925-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0641337729674
all forces: n= 

s=  0 force(s,n)=  (-0.0641337729674-0j)
s=  1 force(s,n)=  (-0.0638409473125-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0133808441449
all forces: n= 

s=  0 force(s,n)=  (-0.0133808441449-0j)
s=  1 force(s,n)=  (-0.0153155871795-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00242093871281
all forces: n= 

s=  0 force(s,n)=  (-0.00242093871281-0j)
s=  1 force(s,n)=  (-0.00279309714112-0j)
actual force: n=  72 MOL[i].f[n]=  0.00380133661989
all forces: n= 

s=  0 force(s,n)=  (0.00380133661989-0j)
s=  1 force(s,n)=  (0.00456102379632-0j)
actual force: n=  73 MOL[i].f[n]=  0.00906750552678
all forces: n= 

s=  0 force(s,n)=  (0.00906750552678-0j)
s=  1 force(s,n)=  (0.00593303581547-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00104540307748
all forces: n= 

s=  0 force(s,n)=  (-0.00104540307748-0j)
s=  1 force(s,n)=  (-0.000314950273809-0j)
actual force: n=  75 MOL[i].f[n]=  -0.039115342553
all forces: n= 

s=  0 force(s,n)=  (-0.039115342553-0j)
s=  1 force(s,n)=  (-0.0394903793946-0j)
actual force: n=  76 MOL[i].f[n]=  0.00602294343261
all forces: n= 

s=  0 force(s,n)=  (0.00602294343261-0j)
s=  1 force(s,n)=  (0.00454693569672-0j)
actual force: n=  77 MOL[i].f[n]=  0.0381974504966
all forces: n= 

s=  0 force(s,n)=  (0.0381974504966-0j)
s=  1 force(s,n)=  (0.0390435093256-0j)
half  4.98799025964 7.67038933776 -0.0286597519281 -113.564501768
end  4.98799025964 7.38379181848 -0.0286597519281 0.215074841448
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.98799025964 7.38379181848 -0.0286597519281
n= 0 D(0,1,n)=  1.74409082805
n= 1 D(0,1,n)=  9.86151149742
n= 2 D(0,1,n)=  5.29102203919
n= 3 D(0,1,n)=  0.0940939990922
n= 4 D(0,1,n)=  -0.625977948658
n= 5 D(0,1,n)=  -0.718853097857
n= 6 D(0,1,n)=  1.15858820806
n= 7 D(0,1,n)=  -0.508012981452
n= 8 D(0,1,n)=  1.10042949679
n= 9 D(0,1,n)=  2.32226431413
n= 10 D(0,1,n)=  -2.8380177947
n= 11 D(0,1,n)=  -3.74510899865
n= 12 D(0,1,n)=  0.0739448341512
n= 13 D(0,1,n)=  1.54566280217
n= 14 D(0,1,n)=  5.71454679405
n= 15 D(0,1,n)=  -6.72532836535
n= 16 D(0,1,n)=  -7.81852278742
n= 17 D(0,1,n)=  -5.926353838
n= 18 D(0,1,n)=  2.02085423538
n= 19 D(0,1,n)=  2.18072875168
n= 20 D(0,1,n)=  1.85397983175
n= 21 D(0,1,n)=  -1.00374028775
n= 22 D(0,1,n)=  -0.262893197121
n= 23 D(0,1,n)=  -0.414010966463
n= 24 D(0,1,n)=  0.131988381255
n= 25 D(0,1,n)=  1.01587397558
n= 26 D(0,1,n)=  -1.91888280868
n= 27 D(0,1,n)=  -0.698166328983
n= 28 D(0,1,n)=  -0.307526631778
n= 29 D(0,1,n)=  0.866823009649
n= 30 D(0,1,n)=  0.0572721384312
n= 31 D(0,1,n)=  -0.459280727685
n= 32 D(0,1,n)=  -1.30406644091
n= 33 D(0,1,n)=  -0.517503983588
n= 34 D(0,1,n)=  -1.50278633611
n= 35 D(0,1,n)=  -2.47893824729
n= 36 D(0,1,n)=  1.58049233465
n= 37 D(0,1,n)=  -0.308729057945
n= 38 D(0,1,n)=  2.30448272262
n= 39 D(0,1,n)=  3.07177624022
n= 40 D(0,1,n)=  -2.72389184182
n= 41 D(0,1,n)=  2.50066665833
n= 42 D(0,1,n)=  0.0170450092847
n= 43 D(0,1,n)=  -0.0737006686428
n= 44 D(0,1,n)=  -0.0362632507017
n= 45 D(0,1,n)=  -9.42639600512
n= 46 D(0,1,n)=  4.43827438785
n= 47 D(0,1,n)=  -0.557077941732
n= 48 D(0,1,n)=  7.25351618061
n= 49 D(0,1,n)=  -9.07738629935
n= 50 D(0,1,n)=  8.22058680792
n= 51 D(0,1,n)=  1.83012015374
n= 52 D(0,1,n)=  0.255607453396
n= 53 D(0,1,n)=  -0.891521348473
n= 54 D(0,1,n)=  -5.69684139479
n= 55 D(0,1,n)=  3.11286458446
n= 56 D(0,1,n)=  3.57148000709
n= 57 D(0,1,n)=  -2.79239552115
n= 58 D(0,1,n)=  3.01598576331
n= 59 D(0,1,n)=  -8.00829484307
n= 60 D(0,1,n)=  4.75252213794
n= 61 D(0,1,n)=  -0.852188873699
n= 62 D(0,1,n)=  -0.124452222597
n= 63 D(0,1,n)=  0.954306207916
n= 64 D(0,1,n)=  -1.13391380071
n= 65 D(0,1,n)=  -0.89810792788
n= 66 D(0,1,n)=  -3.97109680931
n= 67 D(0,1,n)=  1.53166786601
n= 68 D(0,1,n)=  -5.96723517932
n= 69 D(0,1,n)=  3.74482866591
n= 70 D(0,1,n)=  1.23896501811
n= 71 D(0,1,n)=  1.73801426063
n= 72 D(0,1,n)=  0.033465957954
n= 73 D(0,1,n)=  0.177827959687
n= 74 D(0,1,n)=  -0.200198263778
n= 75 D(0,1,n)=  -0.00970113073196
n= 76 D(0,1,n)=  0.117858887432
n= 77 D(0,1,n)=  0.027333747385
v=  [-0.00081452830879336958, -0.00030973479943920086, 0.00015121249310532948, 0.00032415649654085241, -0.00020885388696303386, -9.3891094062817132e-05, -0.00010788475040981586, 0.00044653578368227491, -0.00086442096513318211, 0.00048003122012874066, -0.0007024121290245568, -0.00027418199297221777, -0.00070760384229796142, -0.00030356622559565491, -5.3956798784115969e-05, 0.00024616882358816761, -6.1167911070894189e-05, 0.00066342980276263641, 0.0021689184310027783, 0.0037595912469047758, -0.0019381129115936351, 0.00082906194189414685, 0.0031019630952035262, 0.0011622649271818015, -0.00035444184754215971, -0.0023034315046031677, -0.00011610944597584531, 0.00078698643941668787, 7.9048608287322076e-05, -0.00063919714382326936, 0.0012663030482185159, 0.00082326625425100655, 0.00089191824513843549, 4.5722586018597337e-05, -0.00011032349139094799, 0.00062250305438698618, -0.003615474541610758, 0.0013918054256074576, 0.00098781395644625654, -0.00025128323121835912, 0.00013471113789645435, 0.00058829189449012759, -0.00033263309472735279, 0.0022974575987518534, -0.0016665327456898695, 0.0004253110031699117, -1.5756700325270343e-05, 0.00013473626338615237, -0.00075658353518010565, 0.00032744942993801867, -0.00039999118659073016, -0.00075218980294535409, 0.00064954082000390093, 0.00066130437144602025, 0.00088314240134730474, -0.00025500303533577571, 0.000368218732394137, -0.00052537646405317255, 0.0025752464152466788, -0.0017761827801509795, 0.00073711604376029325, -0.0012982949605193728, -0.00091347102273779202, 0.0016645981091244545, 0.00075872403938629664, -0.00059489719393250541, 0.00045639387925712992, 0.00061243224491756138, -0.00042041654799184516, -0.0029935878676327242, 2.4673597816324109e-05, 0.00020724799462716958, -0.0003867339416817617, -0.001169230417189659, -0.00010161860526839906, -0.00057875009866727102, 0.0016540592771933399, -0.00083234790228492363]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999814
Pold_max = 1.9999082
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999082
den_err = 1.9995155
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999910
Pold_max = 1.9999814
den_err = 1.9999184
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999946
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999936
Pold_max = 1.9999910
den_err = 1.9999948
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999966
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999936
Pold_max = 1.9999936
den_err = 1.9999966
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999876
Pold_max = 1.9999998
den_err = 0.39999933
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999143
Pold_max = 1.6006261
den_err = 0.31999480
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9306871
Pold_max = 1.5396226
den_err = 0.25598126
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5444374
Pold_max = 1.4558991
den_err = 0.19031769
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5322239
Pold_max = 1.4004094
den_err = 0.13157325
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5248360
Pold_max = 1.3478617
den_err = 0.10674149
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5201663
Pold_max = 1.3788405
den_err = 0.086099410
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5171649
Pold_max = 1.4080396
den_err = 0.069282627
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5152224
Pold_max = 1.4304649
den_err = 0.055680525
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5139636
Pold_max = 1.4478049
den_err = 0.044715629
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5131502
Pold_max = 1.4612884
den_err = 0.035892854
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5126276
Pold_max = 1.4718235
den_err = 0.028801527
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5122947
Pold_max = 1.4800888
den_err = 0.023105882
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5120847
Pold_max = 1.4865966
den_err = 0.018533402
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5119532
Pold_max = 1.4917362
den_err = 0.014863819
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5118711
Pold_max = 1.4958059
den_err = 0.011919543
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5118190
Pold_max = 1.4990354
den_err = 0.0095576236
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5117844
Pold_max = 1.5016025
den_err = 0.0076631197
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5117590
Pold_max = 1.5036458
den_err = 0.0061757893
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5117380
Pold_max = 1.5052735
den_err = 0.0049866687
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5117182
Pold_max = 1.5065706
den_err = 0.0040285986
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5116978
Pold_max = 1.5076041
den_err = 0.0033090895
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5116761
Pold_max = 1.5084269
den_err = 0.0027652338
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5116527
Pold_max = 1.5090811
den_err = 0.0023198076
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5116276
Pold_max = 1.5096001
den_err = 0.0019540902
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5116009
Pold_max = 1.5100106
den_err = 0.0016529974
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5115732
Pold_max = 1.5103340
den_err = 0.0014043712
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5115445
Pold_max = 1.5105874
den_err = 0.0011984073
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5115154
Pold_max = 1.5107845
den_err = 0.0010271946
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5114862
Pold_max = 1.5109365
den_err = 0.00088434549
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5114570
Pold_max = 1.5110523
den_err = 0.00076995067
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5114283
Pold_max = 1.5111391
den_err = 0.00067369443
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5114001
Pold_max = 1.5112027
den_err = 0.00059049508
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5113728
Pold_max = 1.5112478
den_err = 0.00051846791
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5113463
Pold_max = 1.5112783
den_err = 0.00045600823
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5113208
Pold_max = 1.5112972
den_err = 0.00040175073
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5112964
Pold_max = 1.5113070
den_err = 0.00035453405
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5112731
Pold_max = 1.5113097
den_err = 0.00031337010
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5112510
Pold_max = 1.5113071
den_err = 0.00027741779
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5112300
Pold_max = 1.5113003
den_err = 0.00024596050
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5112102
Pold_max = 1.5112904
den_err = 0.00021978757
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5111915
Pold_max = 1.5112783
den_err = 0.00019717160
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5111739
Pold_max = 1.5112647
den_err = 0.00017724440
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5111574
Pold_max = 1.5112500
den_err = 0.00015962502
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5111420
Pold_max = 1.5112348
den_err = 0.00014399535
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5111275
Pold_max = 1.5112193
den_err = 0.00013008873
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5111140
Pold_max = 1.5112039
den_err = 0.00011768065
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5111014
Pold_max = 1.5111886
den_err = 0.00010658129
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5110897
Pold_max = 1.5111737
den_err = 9.6629452e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5110787
Pold_max = 1.5111592
den_err = 8.7687612e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5110686
Pold_max = 1.5111453
den_err = 7.9637911e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5110591
Pold_max = 1.5111320
den_err = 7.2378892e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5110504
Pold_max = 1.5111193
den_err = 6.5822821e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5110422
Pold_max = 1.5111073
den_err = 5.9893498e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5110347
Pold_max = 1.5110959
den_err = 5.4524464e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5110277
Pold_max = 1.5110852
den_err = 4.9657514e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5110213
Pold_max = 1.5110751
den_err = 4.5241477e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5110153
Pold_max = 1.5110656
den_err = 4.1231199e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5110097
Pold_max = 1.5110567
den_err = 3.7586698e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5110046
Pold_max = 1.5110484
den_err = 3.4272457e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5109999
Pold_max = 1.5110407
den_err = 3.1256833e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5109955
Pold_max = 1.5110335
den_err = 2.8511556e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5109915
Pold_max = 1.5110268
den_err = 2.6011309e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5109878
Pold_max = 1.5110205
den_err = 2.3733363e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5109843
Pold_max = 1.5110147
den_err = 2.1657276e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5109811
Pold_max = 1.5110093
den_err = 1.9764627e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5109782
Pold_max = 1.5110043
den_err = 1.8038787e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5109755
Pold_max = 1.5109997
den_err = 1.6464725e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5109730
Pold_max = 1.5109954
den_err = 1.5028834e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5109707
Pold_max = 1.5109914
den_err = 1.3718784e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5109686
Pold_max = 1.5109877
den_err = 1.2523390e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5109666
Pold_max = 1.5109843
den_err = 1.1432496e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5109648
Pold_max = 1.5109812
den_err = 1.0436874e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5109631
Pold_max = 1.5109783
den_err = 9.5281318e-06
Using constant lamb_min = 0.20000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Ground state calculations, time = 6.7710000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7130000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -507.55589
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3540000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -507.85543
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3390000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.177
actual force: n=  0 MOL[i].f[n]=  0.0223194782989
all forces: n= 

s=  0 force(s,n)=  (0.0223194782989-0j)
s=  1 force(s,n)=  (0.0142568791457-0j)
actual force: n=  1 MOL[i].f[n]=  0.0301472247813
all forces: n= 

s=  0 force(s,n)=  (0.0301472247813-0j)
s=  1 force(s,n)=  (0.0339407037378-0j)
actual force: n=  2 MOL[i].f[n]=  0.0674920348449
all forces: n= 

s=  0 force(s,n)=  (0.0674920348449-0j)
s=  1 force(s,n)=  (0.0715683087541-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0316654181975
all forces: n= 

s=  0 force(s,n)=  (-0.0316654181975-0j)
s=  1 force(s,n)=  (-0.0101634295312-0j)
actual force: n=  4 MOL[i].f[n]=  0.00899045348672
all forces: n= 

s=  0 force(s,n)=  (0.00899045348672-0j)
s=  1 force(s,n)=  (0.0155635796528-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0370028926891
all forces: n= 

s=  0 force(s,n)=  (-0.0370028926891-0j)
s=  1 force(s,n)=  (-0.0332203591796-0j)
actual force: n=  6 MOL[i].f[n]=  0.0356411084435
all forces: n= 

s=  0 force(s,n)=  (0.0356411084435-0j)
s=  1 force(s,n)=  (-0.000363995890647-0j)
actual force: n=  7 MOL[i].f[n]=  0.0425018085237
all forces: n= 

s=  0 force(s,n)=  (0.0425018085237-0j)
s=  1 force(s,n)=  (0.0126631309433-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0259094769291
all forces: n= 

s=  0 force(s,n)=  (-0.0259094769291-0j)
s=  1 force(s,n)=  (-0.019061733902-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0941989934418
all forces: n= 

s=  0 force(s,n)=  (-0.0941989934418-0j)
s=  1 force(s,n)=  (-0.0903663255257-0j)
actual force: n=  10 MOL[i].f[n]=  0.0325978080243
all forces: n= 

s=  0 force(s,n)=  (0.0325978080243-0j)
s=  1 force(s,n)=  (0.0350756617205-0j)
actual force: n=  11 MOL[i].f[n]=  0.0805508408921
all forces: n= 

s=  0 force(s,n)=  (0.0805508408921-0j)
s=  1 force(s,n)=  (0.0710576237512-0j)
actual force: n=  12 MOL[i].f[n]=  0.200588853665
all forces: n= 

s=  0 force(s,n)=  (0.200588853665-0j)
s=  1 force(s,n)=  (0.184005234343-0j)
actual force: n=  13 MOL[i].f[n]=  0.00658017304918
all forces: n= 

s=  0 force(s,n)=  (0.00658017304918-0j)
s=  1 force(s,n)=  (0.00490720815216-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0410608878789
all forces: n= 

s=  0 force(s,n)=  (-0.0410608878789-0j)
s=  1 force(s,n)=  (-0.0421053632794-0j)
actual force: n=  15 MOL[i].f[n]=  -0.181689380074
all forces: n= 

s=  0 force(s,n)=  (-0.181689380074-0j)
s=  1 force(s,n)=  (-0.168415654113-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0480637008789
all forces: n= 

s=  0 force(s,n)=  (-0.0480637008789-0j)
s=  1 force(s,n)=  (-0.0469183474379-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0424781948162
all forces: n= 

s=  0 force(s,n)=  (-0.0424781948162-0j)
s=  1 force(s,n)=  (-0.0437355114245-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0614948949791
all forces: n= 

s=  0 force(s,n)=  (-0.0614948949791-0j)
s=  1 force(s,n)=  (-0.0620301754931-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0526568468487
all forces: n= 

s=  0 force(s,n)=  (-0.0526568468487-0j)
s=  1 force(s,n)=  (-0.0518983867647-0j)
actual force: n=  20 MOL[i].f[n]=  0.0051748852268
all forces: n= 

s=  0 force(s,n)=  (0.0051748852268-0j)
s=  1 force(s,n)=  (0.00577742083963-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0222535847212
all forces: n= 

s=  0 force(s,n)=  (-0.0222535847212-0j)
s=  1 force(s,n)=  (-0.0240375518107-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0431118696905
all forces: n= 

s=  0 force(s,n)=  (-0.0431118696905-0j)
s=  1 force(s,n)=  (-0.0421894886468-0j)
actual force: n=  23 MOL[i].f[n]=  -0.017792486631
all forces: n= 

s=  0 force(s,n)=  (-0.017792486631-0j)
s=  1 force(s,n)=  (-0.0179769130578-0j)
actual force: n=  24 MOL[i].f[n]=  0.0352889938375
all forces: n= 

s=  0 force(s,n)=  (0.0352889938375-0j)
s=  1 force(s,n)=  (0.0361490229634-0j)
actual force: n=  25 MOL[i].f[n]=  0.00146400177286
all forces: n= 

s=  0 force(s,n)=  (0.00146400177286-0j)
s=  1 force(s,n)=  (0.00108260455187-0j)
actual force: n=  26 MOL[i].f[n]=  0.0112589011468
all forces: n= 

s=  0 force(s,n)=  (0.0112589011468-0j)
s=  1 force(s,n)=  (0.0116511925396-0j)
actual force: n=  27 MOL[i].f[n]=  0.0273836639508
all forces: n= 

s=  0 force(s,n)=  (0.0273836639508-0j)
s=  1 force(s,n)=  (0.0277342171078-0j)
actual force: n=  28 MOL[i].f[n]=  0.0346068023808
all forces: n= 

s=  0 force(s,n)=  (0.0346068023808-0j)
s=  1 force(s,n)=  (0.0339881859271-0j)
actual force: n=  29 MOL[i].f[n]=  0.0404193411679
all forces: n= 

s=  0 force(s,n)=  (0.0404193411679-0j)
s=  1 force(s,n)=  (0.040591705636-0j)
actual force: n=  30 MOL[i].f[n]=  0.00710008585047
all forces: n= 

s=  0 force(s,n)=  (0.00710008585047-0j)
s=  1 force(s,n)=  (0.00741328769822-0j)
actual force: n=  31 MOL[i].f[n]=  0.000938902602991
all forces: n= 

s=  0 force(s,n)=  (0.000938902602991-0j)
s=  1 force(s,n)=  (-0.000327087616558-0j)
actual force: n=  32 MOL[i].f[n]=  -0.00987964555335
all forces: n= 

s=  0 force(s,n)=  (-0.00987964555335-0j)
s=  1 force(s,n)=  (-0.00941464176454-0j)
actual force: n=  33 MOL[i].f[n]=  0.080973072164
all forces: n= 

s=  0 force(s,n)=  (0.080973072164-0j)
s=  1 force(s,n)=  (0.172494865887-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0417760312658
all forces: n= 

s=  0 force(s,n)=  (-0.0417760312658-0j)
s=  1 force(s,n)=  (-0.0349541507584-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0658503088998
all forces: n= 

s=  0 force(s,n)=  (-0.0658503088998-0j)
s=  1 force(s,n)=  (0.0150322775516-0j)
actual force: n=  36 MOL[i].f[n]=  -0.00529771760204
all forces: n= 

s=  0 force(s,n)=  (-0.00529771760204-0j)
s=  1 force(s,n)=  (-0.0209258011955-0j)
actual force: n=  37 MOL[i].f[n]=  0.0281319149961
all forces: n= 

s=  0 force(s,n)=  (0.0281319149961-0j)
s=  1 force(s,n)=  (0.0235877989795-0j)
actual force: n=  38 MOL[i].f[n]=  0.00455647232922
all forces: n= 

s=  0 force(s,n)=  (0.00455647232922-0j)
s=  1 force(s,n)=  (0.00343954021932-0j)
actual force: n=  39 MOL[i].f[n]=  0.0111784598291
all forces: n= 

s=  0 force(s,n)=  (0.0111784598291-0j)
s=  1 force(s,n)=  (-0.111766419614-0j)
actual force: n=  40 MOL[i].f[n]=  -0.116120765232
all forces: n= 

s=  0 force(s,n)=  (-0.116120765232-0j)
s=  1 force(s,n)=  (-0.10241257728-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0293702139026
all forces: n= 

s=  0 force(s,n)=  (-0.0293702139026-0j)
s=  1 force(s,n)=  (-0.0790419946606-0j)
actual force: n=  42 MOL[i].f[n]=  -0.014709778941
all forces: n= 

s=  0 force(s,n)=  (-0.014709778941-0j)
s=  1 force(s,n)=  (0.00904576539244-0j)
actual force: n=  43 MOL[i].f[n]=  0.116059566236
all forces: n= 

s=  0 force(s,n)=  (0.116059566236-0j)
s=  1 force(s,n)=  (0.0938808773691-0j)
actual force: n=  44 MOL[i].f[n]=  0.00534627639381
all forces: n= 

s=  0 force(s,n)=  (0.00534627639381-0j)
s=  1 force(s,n)=  (-0.00198006334112-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0655848484828
all forces: n= 

s=  0 force(s,n)=  (-0.0655848484828-0j)
s=  1 force(s,n)=  (0.0130249653702-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0426489455599
all forces: n= 

s=  0 force(s,n)=  (-0.0426489455599-0j)
s=  1 force(s,n)=  (0.00981373903954-0j)
actual force: n=  47 MOL[i].f[n]=  0.0687464929695
all forces: n= 

s=  0 force(s,n)=  (0.0687464929695-0j)
s=  1 force(s,n)=  (0.0152373733851-0j)
actual force: n=  48 MOL[i].f[n]=  0.0771710665754
all forces: n= 

s=  0 force(s,n)=  (0.0771710665754-0j)
s=  1 force(s,n)=  (0.0105597726549-0j)
actual force: n=  49 MOL[i].f[n]=  0.0386527054994
all forces: n= 

s=  0 force(s,n)=  (0.0386527054994-0j)
s=  1 force(s,n)=  (0.0256839985963-0j)
actual force: n=  50 MOL[i].f[n]=  0.0469860504454
all forces: n= 

s=  0 force(s,n)=  (0.0469860504454-0j)
s=  1 force(s,n)=  (0.0512330834397-0j)
actual force: n=  51 MOL[i].f[n]=  0.0682947922961
all forces: n= 

s=  0 force(s,n)=  (0.0682947922961-0j)
s=  1 force(s,n)=  (0.065303603236-0j)
actual force: n=  52 MOL[i].f[n]=  0.00106728983449
all forces: n= 

s=  0 force(s,n)=  (0.00106728983449-0j)
s=  1 force(s,n)=  (-0.00576033788676-0j)
actual force: n=  53 MOL[i].f[n]=  0.0979535064792
all forces: n= 

s=  0 force(s,n)=  (0.0979535064792-0j)
s=  1 force(s,n)=  (0.155408503929-0j)
actual force: n=  54 MOL[i].f[n]=  0.0890898524957
all forces: n= 

s=  0 force(s,n)=  (0.0890898524957-0j)
s=  1 force(s,n)=  (0.0980472424958-0j)
actual force: n=  55 MOL[i].f[n]=  0.0520780953848
all forces: n= 

s=  0 force(s,n)=  (0.0520780953848-0j)
s=  1 force(s,n)=  (0.0370670363329-0j)
actual force: n=  56 MOL[i].f[n]=  0.0634942773238
all forces: n= 

s=  0 force(s,n)=  (0.0634942773238-0j)
s=  1 force(s,n)=  (0.0239594869909-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0382244528416
all forces: n= 

s=  0 force(s,n)=  (-0.0382244528416-0j)
s=  1 force(s,n)=  (-0.0344573750882-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00697069659715
all forces: n= 

s=  0 force(s,n)=  (-0.00697069659715-0j)
s=  1 force(s,n)=  (-0.00992736490326-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0169312453275
all forces: n= 

s=  0 force(s,n)=  (-0.0169312453275-0j)
s=  1 force(s,n)=  (-0.0185184825271-0j)
actual force: n=  60 MOL[i].f[n]=  -0.13621332478
all forces: n= 

s=  0 force(s,n)=  (-0.13621332478-0j)
s=  1 force(s,n)=  (-0.0637770463136-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0171842037471
all forces: n= 

s=  0 force(s,n)=  (-0.0171842037471-0j)
s=  1 force(s,n)=  (-0.0197309182857-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0903001377001
all forces: n= 

s=  0 force(s,n)=  (-0.0903001377001-0j)
s=  1 force(s,n)=  (-0.0976042420843-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0848626878254
all forces: n= 

s=  0 force(s,n)=  (-0.0848626878254-0j)
s=  1 force(s,n)=  (-0.083746487418-0j)
actual force: n=  64 MOL[i].f[n]=  0.0189821805966
all forces: n= 

s=  0 force(s,n)=  (0.0189821805966-0j)
s=  1 force(s,n)=  (0.0186351036112-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0393103126043
all forces: n= 

s=  0 force(s,n)=  (-0.0393103126043-0j)
s=  1 force(s,n)=  (-0.0389934174683-0j)
actual force: n=  66 MOL[i].f[n]=  0.118202382059
all forces: n= 

s=  0 force(s,n)=  (0.118202382059-0j)
s=  1 force(s,n)=  (0.0684849854758-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0576539323393
all forces: n= 

s=  0 force(s,n)=  (-0.0576539323393-0j)
s=  1 force(s,n)=  (-0.0392097671753-0j)
actual force: n=  68 MOL[i].f[n]=  -0.114252328032
all forces: n= 

s=  0 force(s,n)=  (-0.114252328032-0j)
s=  1 force(s,n)=  (-0.102406237106-0j)
actual force: n=  69 MOL[i].f[n]=  -0.00655507582235
all forces: n= 

s=  0 force(s,n)=  (-0.00655507582235-0j)
s=  1 force(s,n)=  (-0.0063603828108-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00142821923121
all forces: n= 

s=  0 force(s,n)=  (-0.00142821923121-0j)
s=  1 force(s,n)=  (-0.0033666377093-0j)
actual force: n=  71 MOL[i].f[n]=  0.0104637722065
all forces: n= 

s=  0 force(s,n)=  (0.0104637722065-0j)
s=  1 force(s,n)=  (0.00995424303729-0j)
actual force: n=  72 MOL[i].f[n]=  0.00325472140122
all forces: n= 

s=  0 force(s,n)=  (0.00325472140122-0j)
s=  1 force(s,n)=  (0.00398544826586-0j)
actual force: n=  73 MOL[i].f[n]=  0.00888065947973
all forces: n= 

s=  0 force(s,n)=  (0.00888065947973-0j)
s=  1 force(s,n)=  (0.00593541576349-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00633753605595
all forces: n= 

s=  0 force(s,n)=  (-0.00633753605595-0j)
s=  1 force(s,n)=  (-0.00565649759461-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0337363731575
all forces: n= 

s=  0 force(s,n)=  (-0.0337363731575-0j)
s=  1 force(s,n)=  (-0.0340946452314-0j)
actual force: n=  76 MOL[i].f[n]=  0.00593562474164
all forces: n= 

s=  0 force(s,n)=  (0.00593562474164-0j)
s=  1 force(s,n)=  (0.00487002008735-0j)
actual force: n=  77 MOL[i].f[n]=  0.0340328155944
all forces: n= 

s=  0 force(s,n)=  (0.0340328155944-0j)
s=  1 force(s,n)=  (0.0348046973166-0j)
half  4.99447338957 7.0971942992 -0.0316654181975 -113.565704882
end  4.99447338957 6.78054011722 -0.0316654181975 0.216295430037
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.99447338957 6.78054011722 -0.0316654181975
n= 0 D(0,1,n)=  -10.5860572969
n= 1 D(0,1,n)=  -15.6802717813
n= 2 D(0,1,n)=  -4.3835711628
n= 3 D(0,1,n)=  -2.15804501964
n= 4 D(0,1,n)=  -6.27580837895
n= 5 D(0,1,n)=  -8.42092591523
n= 6 D(0,1,n)=  1.84771810519
n= 7 D(0,1,n)=  3.20343495905
n= 8 D(0,1,n)=  -2.51860921706
n= 9 D(0,1,n)=  1.98621976571
n= 10 D(0,1,n)=  -2.61978917172
n= 11 D(0,1,n)=  2.71244966264
n= 12 D(0,1,n)=  -5.53622670237
n= 13 D(0,1,n)=  -3.68437602413
n= 14 D(0,1,n)=  -10.3914396471
n= 15 D(0,1,n)=  13.236528519
n= 16 D(0,1,n)=  26.7175493791
n= 17 D(0,1,n)=  19.3710705476
n= 18 D(0,1,n)=  2.21480785534
n= 19 D(0,1,n)=  0.645031200712
n= 20 D(0,1,n)=  0.646747915523
n= 21 D(0,1,n)=  -1.1268025017
n= 22 D(0,1,n)=  -1.70441839455
n= 23 D(0,1,n)=  0.467595874999
n= 24 D(0,1,n)=  2.01682280683
n= 25 D(0,1,n)=  -0.347330093356
n= 26 D(0,1,n)=  1.66469002163
n= 27 D(0,1,n)=  -1.25982392167
n= 28 D(0,1,n)=  -0.183754887086
n= 29 D(0,1,n)=  0.576506662892
n= 30 D(0,1,n)=  -0.0826538667395
n= 31 D(0,1,n)=  0.196790243506
n= 32 D(0,1,n)=  -0.15390710966
n= 33 D(0,1,n)=  0.724635896413
n= 34 D(0,1,n)=  1.06353108833
n= 35 D(0,1,n)=  8.26857689977
n= 36 D(0,1,n)=  0.745765419647
n= 37 D(0,1,n)=  -6.57917521731
n= 38 D(0,1,n)=  0.692835533111
n= 39 D(0,1,n)=  1.34981567325
n= 40 D(0,1,n)=  5.01545468865
n= 41 D(0,1,n)=  -12.338707761
n= 42 D(0,1,n)=  -0.0818440473255
n= 43 D(0,1,n)=  -0.0981711488591
n= 44 D(0,1,n)=  0.0590718016656
n= 45 D(0,1,n)=  -2.59046387603
n= 46 D(0,1,n)=  -2.65994011481
n= 47 D(0,1,n)=  1.53253070589
n= 48 D(0,1,n)=  8.91749316823
n= 49 D(0,1,n)=  15.1730471777
n= 50 D(0,1,n)=  -1.20272532872
n= 51 D(0,1,n)=  -4.18920541811
n= 52 D(0,1,n)=  -0.311833436314
n= 53 D(0,1,n)=  -6.25163216112
n= 54 D(0,1,n)=  -12.7894105993
n= 55 D(0,1,n)=  -7.97439596092
n= 56 D(0,1,n)=  0.808737613172
n= 57 D(0,1,n)=  -5.29574301587
n= 58 D(0,1,n)=  -4.1620156767
n= 59 D(0,1,n)=  6.09892172095
n= 60 D(0,1,n)=  4.92480257113
n= 61 D(0,1,n)=  -3.36131978409
n= 62 D(0,1,n)=  2.43233096338
n= 63 D(0,1,n)=  5.33381100198
n= 64 D(0,1,n)=  1.32042856992
n= 65 D(0,1,n)=  2.78758993997
n= 66 D(0,1,n)=  -2.82887622843
n= 67 D(0,1,n)=  2.24633675885
n= 68 D(0,1,n)=  -4.1285331947
n= 69 D(0,1,n)=  5.59929736591
n= 70 D(0,1,n)=  -0.113988651024
n= 71 D(0,1,n)=  1.81566612135
n= 72 D(0,1,n)=  -0.343756851355
n= 73 D(0,1,n)=  0.283626915341
n= 74 D(0,1,n)=  -0.236609079634
n= 75 D(0,1,n)=  -0.0288088031644
n= 76 D(0,1,n)=  -0.108642260047
n= 77 D(0,1,n)=  0.0913385925138
v=  [-0.00079413995929919652, -0.00028219597676205378, 0.00021286497333178531, 0.00029523083777573388, -0.00020064130666240041, -0.00012769241765724044, -7.5327386587379071e-05, 0.00048536024520013228, -0.00088808869892907107, 0.00039398252425123262, -0.00067263475278652525, -0.00020060058241404543, -0.00052437036352300599, -0.00029755538313500188, -9.1465011180667441e-05, 8.0199595691333712e-05, -0.00010507303817010804, 0.00062462691184398593, 0.0014995425792709907, 0.0031864181124382279, -0.0018817839560359897, 0.0005868302536882477, 0.0026326876455321658, 0.00096859257605253651, 2.9681099813658006e-05, -0.0022874957519853655, 6.4444106863058412e-06, 0.0010850593670444998, 0.00045574585815242029, -0.00019923003875055729, 0.0013435879352833374, 0.00083348626893325981, 0.00078437767352964086, 0.00010914967152443202, -0.00014304710970476449, 0.00057092179333867194, -0.0036731405354026529, 0.0016980231135594055, 0.0010374114481941578, -0.00024252702241392318, 4.3752483265192184e-05, 0.0005652858874467874, -0.00049274997614928012, 0.0035607733752472189, -0.0016083381863542202, 0.00036540069547899334, -5.4715568269549351e-05, 0.00019753466334815757, -0.00068608947366554783, 0.00036275782102412505, -0.00035707046931403931, -0.00068980402155231031, 0.00065051576564849453, 0.00075078273189556441, 0.0009645240100363471, -0.00020743084769429671, 0.00042621934959577115, -0.00094145206978487358, 0.002499369938451945, -0.0019604804647930874, 0.00061268818598563099, -0.0013139923503544804, -0.00099595820017726725, 0.00074086234272272337, 0.0009653462851655824, -0.00102279245239748, 0.00056436913943974003, 0.00055976665361194284, -0.00052478352123592358, -0.0030649402858007545, 9.1273404453182929e-06, 0.00032114682209006797, -0.00035130609176300004, -0.0010725638726707947, -0.000170603089212467, -0.00094597267095199113, 0.0017186689308620431, -0.00046189853517743321]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999757
Pold_max = 1.9999392
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999999
Pold_max = 1.9999392
den_err = 1.9994913
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999899
Pold_max = 1.9999757
den_err = 1.9999113
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999999
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999923
Pold_max = 1.9999899
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999965
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999923
Pold_max = 1.9999923
den_err = 1.9999965
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999806
Pold_max = 1.9999998
den_err = 0.39999930
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999089
Pold_max = 1.6004768
den_err = 0.31999509
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9310634
Pold_max = 1.5445822
den_err = 0.25598070
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5403746
Pold_max = 1.4725993
den_err = 0.19542350
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5254245
Pold_max = 1.4155137
den_err = 0.13257112
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5164067
Pold_max = 1.3580465
den_err = 0.10816724
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5106107
Pold_max = 1.3611598
den_err = 0.087503308
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5067846
Pold_max = 1.3922092
den_err = 0.070524735
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5042248
Pold_max = 1.4158895
den_err = 0.056738441
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5025002
Pold_max = 1.4340685
den_err = 0.045606808
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5013347
Pold_max = 1.4480998
den_err = 0.036644239
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5005463
Pold_max = 1.4589799
den_err = 0.029438762
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5000131
Pold_max = 1.4674508
den_err = 0.023650258
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4996524
Pold_max = 1.4740699
den_err = 0.019001673
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4994079
Pold_max = 1.4792586
den_err = 0.015268912
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4992411
Pold_max = 1.4833373
den_err = 0.012271426
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4991257
Pold_max = 1.4865514
den_err = 0.0098640627
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4990436
Pold_max = 1.4890894
den_err = 0.0079302733
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4989827
Pold_max = 1.4910966
den_err = 0.0063765401
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4989348
Pold_max = 1.4926860
den_err = 0.0051278498
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4988946
Pold_max = 1.4939454
den_err = 0.0041240402
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4988585
Pold_max = 1.4949433
den_err = 0.0033168598
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4988244
Pold_max = 1.4957335
den_err = 0.0026676062
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4987911
Pold_max = 1.4963585
den_err = 0.0022205576
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4987577
Pold_max = 1.4968517
den_err = 0.0018689326
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4987241
Pold_max = 1.4972396
den_err = 0.0015793617
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4986901
Pold_max = 1.4975432
den_err = 0.0013401855
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4986559
Pold_max = 1.4977794
den_err = 0.0011648671
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4986215
Pold_max = 1.4979615
den_err = 0.0010553843
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4985873
Pold_max = 1.4981004
den_err = 0.00095667935
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4985534
Pold_max = 1.4982046
den_err = 0.00086768427
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4985200
Pold_max = 1.4982812
den_err = 0.00078741993
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4984873
Pold_max = 1.4983356
den_err = 0.00071499662
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4984554
Pold_max = 1.4983725
den_err = 0.00064961104
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4984245
Pold_max = 1.4983954
den_err = 0.00059054109
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4983947
Pold_max = 1.4984074
den_err = 0.00053713971
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4983661
Pold_max = 1.4984109
den_err = 0.00048882821
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4983386
Pold_max = 1.4984076
den_err = 0.00044508965
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4983124
Pold_max = 1.4983993
den_err = 0.00040546255
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4982875
Pold_max = 1.4983872
den_err = 0.00036953496
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4982638
Pold_max = 1.4983722
den_err = 0.00033693907
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4982414
Pold_max = 1.4983553
den_err = 0.00030734630
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4982202
Pold_max = 1.4983370
den_err = 0.00028046289
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4982001
Pold_max = 1.4983179
den_err = 0.00025602601
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4981813
Pold_max = 1.4982983
den_err = 0.00023380024
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4981636
Pold_max = 1.4982787
den_err = 0.00021357452
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4981469
Pold_max = 1.4982592
den_err = 0.00019515940
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4981313
Pold_max = 1.4982401
den_err = 0.00017838468
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4981167
Pold_max = 1.4982214
den_err = 0.00016309725
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4981030
Pold_max = 1.4982034
den_err = 0.00014943255
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4980902
Pold_max = 1.4981861
den_err = 0.00013704689
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4980782
Pold_max = 1.4981695
den_err = 0.00012570392
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4980671
Pold_max = 1.4981536
den_err = 0.00011531372
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4980566
Pold_max = 1.4981385
den_err = 0.00010579442
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4980469
Pold_max = 1.4981242
den_err = 9.7071453e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4980379
Pold_max = 1.4981107
den_err = 8.9076873e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4980294
Pold_max = 1.4980980
den_err = 8.1748707e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4980216
Pold_max = 1.4980859
den_err = 7.5030422e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4980143
Pold_max = 1.4980746
den_err = 6.8870414e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4980075
Pold_max = 1.4980640
den_err = 6.3221559e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4980012
Pold_max = 1.4980541
den_err = 5.8040810e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4979953
Pold_max = 1.4980448
den_err = 5.3288828e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4979899
Pold_max = 1.4980361
den_err = 4.8929648e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4979848
Pold_max = 1.4980279
den_err = 4.4930384e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4979801
Pold_max = 1.4980203
den_err = 4.1260954e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4979757
Pold_max = 1.4980132
den_err = 3.7893835e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4979717
Pold_max = 1.4980066
den_err = 3.4803837e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4979679
Pold_max = 1.4980004
den_err = 3.1967902e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4979644
Pold_max = 1.4979947
den_err = 2.9364922e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4979612
Pold_max = 1.4979893
den_err = 2.6975563e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4979582
Pold_max = 1.4979843
den_err = 2.4782121e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4979554
Pold_max = 1.4979797
den_err = 2.2768377e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4979528
Pold_max = 1.4979754
den_err = 2.0919470e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4979504
Pold_max = 1.4979714
den_err = 1.9221784e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4979482
Pold_max = 1.4979677
den_err = 1.7662841e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4979461
Pold_max = 1.4979642
den_err = 1.6231204e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4979442
Pold_max = 1.4979610
den_err = 1.4916388e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4979424
Pold_max = 1.4979580
den_err = 1.3767570e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4979408
Pold_max = 1.4979553
den_err = 1.2709863e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4979393
Pold_max = 1.4979527
den_err = 1.1732068e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4979379
Pold_max = 1.4979503
den_err = 1.0828313e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4979365
Pold_max = 1.4979481
den_err = 9.9931382e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15700000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.8220000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -507.46486
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3380000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -507.76481
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3850000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.425
actual force: n=  0 MOL[i].f[n]=  0.064540353103
all forces: n= 

s=  0 force(s,n)=  (0.064540353103-0j)
s=  1 force(s,n)=  (0.0538380215951-0j)
actual force: n=  1 MOL[i].f[n]=  0.0604488995749
all forces: n= 

s=  0 force(s,n)=  (0.0604488995749-0j)
s=  1 force(s,n)=  (0.0676867405406-0j)
actual force: n=  2 MOL[i].f[n]=  0.0617737312727
all forces: n= 

s=  0 force(s,n)=  (0.0617737312727-0j)
s=  1 force(s,n)=  (0.0697794361038-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0365839516808
all forces: n= 

s=  0 force(s,n)=  (-0.0365839516808-0j)
s=  1 force(s,n)=  (-0.00114153044631-0j)
actual force: n=  4 MOL[i].f[n]=  0.0351275728475
all forces: n= 

s=  0 force(s,n)=  (0.0351275728475-0j)
s=  1 force(s,n)=  (0.0461919120289-0j)
actual force: n=  5 MOL[i].f[n]=  -0.00685877521231
all forces: n= 

s=  0 force(s,n)=  (-0.00685877521231-0j)
s=  1 force(s,n)=  (-0.00259297100468-0j)
actual force: n=  6 MOL[i].f[n]=  0.0279007800543
all forces: n= 

s=  0 force(s,n)=  (0.0279007800543-0j)
s=  1 force(s,n)=  (-0.0192363586192-0j)
actual force: n=  7 MOL[i].f[n]=  0.0428232716799
all forces: n= 

s=  0 force(s,n)=  (0.0428232716799-0j)
s=  1 force(s,n)=  (0.00413647404395-0j)
actual force: n=  8 MOL[i].f[n]=  -0.00728364259338
all forces: n= 

s=  0 force(s,n)=  (-0.00728364259338-0j)
s=  1 force(s,n)=  (0.00307474577066-0j)
actual force: n=  9 MOL[i].f[n]=  -0.113972964165
all forces: n= 

s=  0 force(s,n)=  (-0.113972964165-0j)
s=  1 force(s,n)=  (-0.10999458198-0j)
actual force: n=  10 MOL[i].f[n]=  0.030433629516
all forces: n= 

s=  0 force(s,n)=  (0.030433629516-0j)
s=  1 force(s,n)=  (0.0330954085944-0j)
actual force: n=  11 MOL[i].f[n]=  0.0900527659841
all forces: n= 

s=  0 force(s,n)=  (0.0900527659841-0j)
s=  1 force(s,n)=  (0.0781788951414-0j)
actual force: n=  12 MOL[i].f[n]=  0.223184577777
all forces: n= 

s=  0 force(s,n)=  (0.223184577777-0j)
s=  1 force(s,n)=  (0.198528593041-0j)
actual force: n=  13 MOL[i].f[n]=  0.0122182541813
all forces: n= 

s=  0 force(s,n)=  (0.0122182541813-0j)
s=  1 force(s,n)=  (0.00926142710914-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0461634856039
all forces: n= 

s=  0 force(s,n)=  (-0.0461634856039-0j)
s=  1 force(s,n)=  (-0.0486629428564-0j)
actual force: n=  15 MOL[i].f[n]=  -0.184004568008
all forces: n= 

s=  0 force(s,n)=  (-0.184004568008-0j)
s=  1 force(s,n)=  (-0.163388077056-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0574554879196
all forces: n= 

s=  0 force(s,n)=  (-0.0574554879196-0j)
s=  1 force(s,n)=  (-0.0575842894853-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0605458022245
all forces: n= 

s=  0 force(s,n)=  (-0.0605458022245-0j)
s=  1 force(s,n)=  (-0.0636147391413-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0905314515775
all forces: n= 

s=  0 force(s,n)=  (-0.0905314515775-0j)
s=  1 force(s,n)=  (-0.0910090945016-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0760800220816
all forces: n= 

s=  0 force(s,n)=  (-0.0760800220816-0j)
s=  1 force(s,n)=  (-0.0748872792385-0j)
actual force: n=  20 MOL[i].f[n]=  0.00870446129497
all forces: n= 

s=  0 force(s,n)=  (0.00870446129497-0j)
s=  1 force(s,n)=  (0.00925574219347-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0309567203935
all forces: n= 

s=  0 force(s,n)=  (-0.0309567203935-0j)
s=  1 force(s,n)=  (-0.0329529807829-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0670939192921
all forces: n= 

s=  0 force(s,n)=  (-0.0670939192921-0j)
s=  1 force(s,n)=  (-0.065242607022-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0380347549478
all forces: n= 

s=  0 force(s,n)=  (-0.0380347549478-0j)
s=  1 force(s,n)=  (-0.0384351866556-0j)
actual force: n=  24 MOL[i].f[n]=  0.0436941582736
all forces: n= 

s=  0 force(s,n)=  (0.0436941582736-0j)
s=  1 force(s,n)=  (0.0443655361266-0j)
actual force: n=  25 MOL[i].f[n]=  0.00581511882375
all forces: n= 

s=  0 force(s,n)=  (0.00581511882375-0j)
s=  1 force(s,n)=  (0.00526972420656-0j)
actual force: n=  26 MOL[i].f[n]=  0.0127347440252
all forces: n= 

s=  0 force(s,n)=  (0.0127347440252-0j)
s=  1 force(s,n)=  (0.0131027547758-0j)
actual force: n=  27 MOL[i].f[n]=  0.0226753160746
all forces: n= 

s=  0 force(s,n)=  (0.0226753160746-0j)
s=  1 force(s,n)=  (0.0230885434728-0j)
actual force: n=  28 MOL[i].f[n]=  0.0290383322191
all forces: n= 

s=  0 force(s,n)=  (0.0290383322191-0j)
s=  1 force(s,n)=  (0.0282408271756-0j)
actual force: n=  29 MOL[i].f[n]=  0.033574711576
all forces: n= 

s=  0 force(s,n)=  (0.033574711576-0j)
s=  1 force(s,n)=  (0.0337249563089-0j)
actual force: n=  30 MOL[i].f[n]=  7.58860448113e-05
all forces: n= 

s=  0 force(s,n)=  (7.58860448113e-05-0j)
s=  1 force(s,n)=  (0.000572460769476-0j)
actual force: n=  31 MOL[i].f[n]=  0.00116494392881
all forces: n= 

s=  0 force(s,n)=  (0.00116494392881-0j)
s=  1 force(s,n)=  (-0.000326981317977-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0041339883815
all forces: n= 

s=  0 force(s,n)=  (-0.0041339883815-0j)
s=  1 force(s,n)=  (-0.0036712095579-0j)
actual force: n=  33 MOL[i].f[n]=  0.0661915893329
all forces: n= 

s=  0 force(s,n)=  (0.0661915893329-0j)
s=  1 force(s,n)=  (0.158429025612-0j)
actual force: n=  34 MOL[i].f[n]=  0.00847552149389
all forces: n= 

s=  0 force(s,n)=  (0.00847552149389-0j)
s=  1 force(s,n)=  (0.0153079100991-0j)
actual force: n=  35 MOL[i].f[n]=  -0.081075046913
all forces: n= 

s=  0 force(s,n)=  (-0.081075046913-0j)
s=  1 force(s,n)=  (-0.00287257885311-0j)
actual force: n=  36 MOL[i].f[n]=  0.0165003145613
all forces: n= 

s=  0 force(s,n)=  (0.0165003145613-0j)
s=  1 force(s,n)=  (0.000479033128631-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0215080032716
all forces: n= 

s=  0 force(s,n)=  (-0.0215080032716-0j)
s=  1 force(s,n)=  (-0.0247543892394-0j)
actual force: n=  38 MOL[i].f[n]=  0.00186092608415
all forces: n= 

s=  0 force(s,n)=  (0.00186092608415-0j)
s=  1 force(s,n)=  (0.00214442276244-0j)
actual force: n=  39 MOL[i].f[n]=  0.0202310138107
all forces: n= 

s=  0 force(s,n)=  (0.0202310138107-0j)
s=  1 force(s,n)=  (-0.0959146247568-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0831869969941
all forces: n= 

s=  0 force(s,n)=  (-0.0831869969941-0j)
s=  1 force(s,n)=  (-0.0758556745774-0j)
actual force: n=  41 MOL[i].f[n]=  -0.036440551443
all forces: n= 

s=  0 force(s,n)=  (-0.036440551443-0j)
s=  1 force(s,n)=  (-0.0916916205432-0j)
actual force: n=  42 MOL[i].f[n]=  -0.00683729103099
all forces: n= 

s=  0 force(s,n)=  (-0.00683729103099-0j)
s=  1 force(s,n)=  (0.0144029037778-0j)
actual force: n=  43 MOL[i].f[n]=  0.0803017402337
all forces: n= 

s=  0 force(s,n)=  (0.0803017402337-0j)
s=  1 force(s,n)=  (0.0670496760549-0j)
actual force: n=  44 MOL[i].f[n]=  0.00722222724389
all forces: n= 

s=  0 force(s,n)=  (0.00722222724389-0j)
s=  1 force(s,n)=  (0.000229375357378-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0998569440641
all forces: n= 

s=  0 force(s,n)=  (-0.0998569440641-0j)
s=  1 force(s,n)=  (-0.0285929926423-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0445370869083
all forces: n= 

s=  0 force(s,n)=  (-0.0445370869083-0j)
s=  1 force(s,n)=  (0.0025664829238-0j)
actual force: n=  47 MOL[i].f[n]=  0.0756981466061
all forces: n= 

s=  0 force(s,n)=  (0.0756981466061-0j)
s=  1 force(s,n)=  (0.030587531693-0j)
actual force: n=  48 MOL[i].f[n]=  0.10483316844
all forces: n= 

s=  0 force(s,n)=  (0.10483316844-0j)
s=  1 force(s,n)=  (0.0446231576817-0j)
actual force: n=  49 MOL[i].f[n]=  0.0375544866798
all forces: n= 

s=  0 force(s,n)=  (0.0375544866798-0j)
s=  1 force(s,n)=  (0.0268919512782-0j)
actual force: n=  50 MOL[i].f[n]=  0.0278247091942
all forces: n= 

s=  0 force(s,n)=  (0.0278247091942-0j)
s=  1 force(s,n)=  (0.0321380196656-0j)
actual force: n=  51 MOL[i].f[n]=  0.105639370046
all forces: n= 

s=  0 force(s,n)=  (0.105639370046-0j)
s=  1 force(s,n)=  (0.10213495277-0j)
actual force: n=  52 MOL[i].f[n]=  -0.00754224827541
all forces: n= 

s=  0 force(s,n)=  (-0.00754224827541-0j)
s=  1 force(s,n)=  (-0.0130645751926-0j)
actual force: n=  53 MOL[i].f[n]=  0.0548668198392
all forces: n= 

s=  0 force(s,n)=  (0.0548668198392-0j)
s=  1 force(s,n)=  (0.105551782581-0j)
actual force: n=  54 MOL[i].f[n]=  0.0253653589489
all forces: n= 

s=  0 force(s,n)=  (0.0253653589489-0j)
s=  1 force(s,n)=  (0.0343311931698-0j)
actual force: n=  55 MOL[i].f[n]=  0.0445685520698
all forces: n= 

s=  0 force(s,n)=  (0.0445685520698-0j)
s=  1 force(s,n)=  (0.0308369406945-0j)
actual force: n=  56 MOL[i].f[n]=  0.0492964858304
all forces: n= 

s=  0 force(s,n)=  (0.0492964858304-0j)
s=  1 force(s,n)=  (0.0140105341269-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0366679326722
all forces: n= 

s=  0 force(s,n)=  (-0.0366679326722-0j)
s=  1 force(s,n)=  (-0.0328866488669-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00402979246431
all forces: n= 

s=  0 force(s,n)=  (-0.00402979246431-0j)
s=  1 force(s,n)=  (-0.00660458637824-0j)
actual force: n=  59 MOL[i].f[n]=  -0.000793797032716
all forces: n= 

s=  0 force(s,n)=  (-0.000793797032716-0j)
s=  1 force(s,n)=  (-0.00241974695576-0j)
actual force: n=  60 MOL[i].f[n]=  -0.156452463283
all forces: n= 

s=  0 force(s,n)=  (-0.156452463283-0j)
s=  1 force(s,n)=  (-0.0941954582675-0j)
actual force: n=  61 MOL[i].f[n]=  -0.00606312445724
all forces: n= 

s=  0 force(s,n)=  (-0.00606312445724-0j)
s=  1 force(s,n)=  (-0.0104492618125-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0407559144918
all forces: n= 

s=  0 force(s,n)=  (-0.0407559144918-0j)
s=  1 force(s,n)=  (-0.0473278141592-0j)
actual force: n=  63 MOL[i].f[n]=  -0.092828785464
all forces: n= 

s=  0 force(s,n)=  (-0.092828785464-0j)
s=  1 force(s,n)=  (-0.0919900312366-0j)
actual force: n=  64 MOL[i].f[n]=  0.0192227189801
all forces: n= 

s=  0 force(s,n)=  (0.0192227189801-0j)
s=  1 force(s,n)=  (0.0193103138775-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0375456104034
all forces: n= 

s=  0 force(s,n)=  (-0.0375456104034-0j)
s=  1 force(s,n)=  (-0.0374129742194-0j)
actual force: n=  66 MOL[i].f[n]=  0.102497592329
all forces: n= 

s=  0 force(s,n)=  (0.102497592329-0j)
s=  1 force(s,n)=  (0.060662906238-0j)
actual force: n=  67 MOL[i].f[n]=  -0.06157888686
all forces: n= 

s=  0 force(s,n)=  (-0.06157888686-0j)
s=  1 force(s,n)=  (-0.0443960852149-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0939954556865
all forces: n= 

s=  0 force(s,n)=  (-0.0939954556865-0j)
s=  1 force(s,n)=  (-0.0835970973052-0j)
actual force: n=  69 MOL[i].f[n]=  0.0440037208295
all forces: n= 

s=  0 force(s,n)=  (0.0440037208295-0j)
s=  1 force(s,n)=  (0.0441691048741-0j)
actual force: n=  70 MOL[i].f[n]=  0.00813826075601
all forces: n= 

s=  0 force(s,n)=  (0.00813826075601-0j)
s=  1 force(s,n)=  (0.00631752305396-0j)
actual force: n=  71 MOL[i].f[n]=  0.0208325901161
all forces: n= 

s=  0 force(s,n)=  (0.0208325901161-0j)
s=  1 force(s,n)=  (0.0202296860183-0j)
actual force: n=  72 MOL[i].f[n]=  0.00234604368813
all forces: n= 

s=  0 force(s,n)=  (0.00234604368813-0j)
s=  1 force(s,n)=  (0.00294964958037-0j)
actual force: n=  73 MOL[i].f[n]=  0.00855164975677
all forces: n= 

s=  0 force(s,n)=  (0.00855164975677-0j)
s=  1 force(s,n)=  (0.00627993765469-0j)
actual force: n=  74 MOL[i].f[n]=  -0.012282343289
all forces: n= 

s=  0 force(s,n)=  (-0.012282343289-0j)
s=  1 force(s,n)=  (-0.0117682811191-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0209861709754
all forces: n= 

s=  0 force(s,n)=  (-0.0209861709754-0j)
s=  1 force(s,n)=  (-0.0212727026822-0j)
actual force: n=  76 MOL[i].f[n]=  0.00519261578317
all forces: n= 

s=  0 force(s,n)=  (0.00519261578317-0j)
s=  1 force(s,n)=  (0.00472248014312-0j)
actual force: n=  77 MOL[i].f[n]=  0.0214668491559
all forces: n= 

s=  0 force(s,n)=  (0.0214668491559-0j)
s=  1 force(s,n)=  (0.0220592798726-0j)
half  5.00037800632 6.46388593525 -0.0365839516808 -113.557513012
end  5.00037800632 6.09804641844 -0.0365839516808 0.208385886842
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.00037800632 6.09804641844 -0.0365839516808
n= 0 D(0,1,n)=  14.5718341942
n= 1 D(0,1,n)=  9.64760954694
n= 2 D(0,1,n)=  2.17412304633
n= 3 D(0,1,n)=  -9.88524859764
n= 4 D(0,1,n)=  -5.61408026826
n= 5 D(0,1,n)=  -0.73193289802
n= 6 D(0,1,n)=  -0.341737542008
n= 7 D(0,1,n)=  3.04571717907
n= 8 D(0,1,n)=  -9.86385013208
n= 9 D(0,1,n)=  13.2772503875
n= 10 D(0,1,n)=  -10.0808753748
n= 11 D(0,1,n)=  12.2660889182
n= 12 D(0,1,n)=  2.25699812354
n= 13 D(0,1,n)=  14.9403735682
n= 14 D(0,1,n)=  -5.36369649044
n= 15 D(0,1,n)=  -11.0098990817
n= 16 D(0,1,n)=  -2.23577248883
n= 17 D(0,1,n)=  -2.63690848159
n= 18 D(0,1,n)=  -3.8971961334
n= 19 D(0,1,n)=  -3.88007046832
n= 20 D(0,1,n)=  0.6096708167
n= 21 D(0,1,n)=  -1.71044017297
n= 22 D(0,1,n)=  -1.87280822315
n= 23 D(0,1,n)=  -0.531120290839
n= 24 D(0,1,n)=  -1.34565138489
n= 25 D(0,1,n)=  0.500895297171
n= 26 D(0,1,n)=  -2.53927495571
n= 27 D(0,1,n)=  0.0549053527498
n= 28 D(0,1,n)=  2.73343131724
n= 29 D(0,1,n)=  3.35398903701
n= 30 D(0,1,n)=  0.393651235954
n= 31 D(0,1,n)=  -0.743542473233
n= 32 D(0,1,n)=  -0.0344389182143
n= 33 D(0,1,n)=  -7.09837062441
n= 34 D(0,1,n)=  0.747737050427
n= 35 D(0,1,n)=  5.32415564311
n= 36 D(0,1,n)=  3.75296669109
n= 37 D(0,1,n)=  -5.82646335477
n= 38 D(0,1,n)=  2.20697083497
n= 39 D(0,1,n)=  -8.84675243108
n= 40 D(0,1,n)=  3.60616293579
n= 41 D(0,1,n)=  -8.18808417769
n= 42 D(0,1,n)=  -0.115494065969
n= 43 D(0,1,n)=  -0.322118216607
n= 44 D(0,1,n)=  0.0572358890673
n= 45 D(0,1,n)=  0.593758486527
n= 46 D(0,1,n)=  2.77422810235
n= 47 D(0,1,n)=  6.22582621337
n= 48 D(0,1,n)=  1.99469774352
n= 49 D(0,1,n)=  -17.795717683
n= 50 D(0,1,n)=  2.23817971584
n= 51 D(0,1,n)=  8.11233473913
n= 52 D(0,1,n)=  -5.92319966558
n= 53 D(0,1,n)=  4.29453881854
n= 54 D(0,1,n)=  -1.20179662538
n= 55 D(0,1,n)=  3.75569982117
n= 56 D(0,1,n)=  3.13901617632
n= 57 D(0,1,n)=  1.49665927124
n= 58 D(0,1,n)=  3.09976081403
n= 59 D(0,1,n)=  -11.6941277864
n= 60 D(0,1,n)=  1.42781365844
n= 61 D(0,1,n)=  2.67285026278
n= 62 D(0,1,n)=  2.13855813832
n= 63 D(0,1,n)=  -5.29412566267
n= 64 D(0,1,n)=  4.25831174815
n= 65 D(0,1,n)=  -2.84188699145
n= 66 D(0,1,n)=  -4.96004812898
n= 67 D(0,1,n)=  1.64923477548
n= 68 D(0,1,n)=  -1.99107030542
n= 69 D(0,1,n)=  7.85207448162
n= 70 D(0,1,n)=  0.28702871867
n= 71 D(0,1,n)=  2.63635318131
n= 72 D(0,1,n)=  0.0501686790095
n= 73 D(0,1,n)=  0.461129841789
n= 74 D(0,1,n)=  -0.032586681112
n= 75 D(0,1,n)=  -0.128352593416
n= 76 D(0,1,n)=  0.114477237367
n= 77 D(0,1,n)=  -0.215728320176
v=  [-0.00073518377502294289, -0.00022697724473956285, 0.00026929390979162624, 0.00026181220752123977, -0.00016855304624228509, -0.00013395775702842338, -4.9840641454364503e-05, 0.00052447835619715564, -0.00089474214525051313, 0.00028987074371724985, -0.00064483430572244579, -0.00011833937356278916, -0.00032049619081659221, -0.00028639427833135068, -0.00013363433367806813, -8.7884505147331937e-05, -0.00015755735488998321, 0.00056931966139553327, 0.00051410195808135231, 0.0023582822224926529, -0.0017870353399897139, 0.00024986437892309465, 0.0019023660572537592, 0.00055458184398672335, 0.00050529479782897486, -0.0022241978129143259, 0.00014506291115423537, 0.0013318816279145841, 0.00077182995535437214, 0.00016623283691475418, 0.0013444139597183313, 0.00084616675785565267, 0.0007393789464831738, 0.00016099826123686881, -0.00013640814180923273, 0.00050741482990609781, -0.0034935335596192477, 0.0014639071269580248, 0.0010576677472416104, -0.00022667984990897642, -2.1408793568091735e-05, 0.00053674160833663517, -0.00056717432485274577, 0.0044348629363841416, -0.0015297237824363542, 0.00027418358691887049, -9.5399211550891834e-05, 0.00026668324506653313, -0.00059032669426226775, 0.00039706301352218881, -0.0003316532132282603, -0.00059330479482350325, 0.00064362608875948686, 0.00080090235761144343, 0.00098769470409871066, -0.00016671846168424454, 0.00047125059846650898, -0.0013405848542551891, 0.0024555053906059133, -0.0019691209960933957, 0.00046977232308304906, -0.0013195308803687212, -0.0010331878261337205, -0.00026958490426011027, 0.0011745868065821694, -0.0014314788149176695, 0.0006579984217522061, 0.00050351570321119008, -0.00061064628987833722, -0.0025859569796318556, 9.7712827533625517e-05, 0.00054791089344074226, -0.00032576925667328512, -0.00097947861995846433, -0.00030429717882917557, -0.0011744084797457384, 0.0017751908846559727, -0.00022823051374852319]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999754
Pold_max = 1.9999379
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999999
Pold_max = 1.9999379
den_err = 1.9996323
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999895
Pold_max = 1.9999754
den_err = 1.9999184
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999999
den_err = 1.9999962
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999921
Pold_max = 1.9999895
den_err = 1.9999962
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999921
Pold_max = 1.9999921
den_err = 1.9999963
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999800
Pold_max = 1.9999998
den_err = 0.39999925
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999051
Pold_max = 1.6005086
den_err = 0.31999488
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9380217
Pold_max = 1.5448603
den_err = 0.25597990
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5272390
Pold_max = 1.4744116
den_err = 0.19497716
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5122586
Pold_max = 1.4172896
den_err = 0.13116562
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5030517
Pold_max = 1.3606372
den_err = 0.10675533
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4970386
Pold_max = 1.3633159
den_err = 0.086241775
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4930032
Pold_max = 1.3853394
den_err = 0.069448053
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4902532
Pold_max = 1.4068575
den_err = 0.055839286
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4883602
Pold_max = 1.4240866
den_err = 0.044864287
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4870473
Pold_max = 1.4373199
den_err = 0.036034693
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4861307
Pold_max = 1.4475280
den_err = 0.028939864
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4854862
Pold_max = 1.4554318
den_err = 0.023242404
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4850292
Pold_max = 1.4615716
den_err = 0.018668243
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4847012
Pold_max = 1.4663545
den_err = 0.014996089
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4844621
Pold_max = 1.4700895
den_err = 0.012047852
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4842837
Pold_max = 1.4730118
den_err = 0.0096804681
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4841469
Pold_max = 1.4753019
den_err = 0.0077791274
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4840383
Pold_max = 1.4770982
den_err = 0.0062517408
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4839488
Pold_max = 1.4785080
den_err = 0.0050244616
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4838721
Pold_max = 1.4796140
den_err = 0.0040380750
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4838040
Pold_max = 1.4804810
den_err = 0.0032450965
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4837418
Pold_max = 1.4811592
den_err = 0.0026288777
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4836837
Pold_max = 1.4816882
den_err = 0.0022032726
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4836285
Pold_max = 1.4820989
den_err = 0.0018538069
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4835755
Pold_max = 1.4824159
den_err = 0.0015660763
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4835245
Pold_max = 1.4826584
den_err = 0.0013284738
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4834751
Pold_max = 1.4828418
den_err = 0.0011627594
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4834273
Pold_max = 1.4829783
den_err = 0.0010517102
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4833811
Pold_max = 1.4830777
den_err = 0.00095174288
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4833365
Pold_max = 1.4831476
den_err = 0.00086175271
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4832936
Pold_max = 1.4831943
den_err = 0.00078072565
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4832524
Pold_max = 1.4832227
den_err = 0.00070773966
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4832130
Pold_max = 1.4832369
den_err = 0.00064196199
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4831754
Pold_max = 1.4832400
den_err = 0.00058264409
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4831395
Pold_max = 1.4832346
den_err = 0.00052911537
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4831055
Pold_max = 1.4832228
den_err = 0.00048077644
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4830732
Pold_max = 1.4832061
den_err = 0.00043709229
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4830427
Pold_max = 1.4831860
den_err = 0.00039758576
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4830139
Pold_max = 1.4831634
den_err = 0.00036183142
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4829867
Pold_max = 1.4831393
den_err = 0.00032944990
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4829612
Pold_max = 1.4831142
den_err = 0.00030010280
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4829372
Pold_max = 1.4830887
den_err = 0.00027348806
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4829147
Pold_max = 1.4830632
den_err = 0.00024988644
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4828936
Pold_max = 1.4830380
den_err = 0.00022844246
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4828739
Pold_max = 1.4830133
den_err = 0.00020889407
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4828554
Pold_max = 1.4829894
den_err = 0.00019106639
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4828382
Pold_max = 1.4829663
den_err = 0.00017480165
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4828222
Pold_max = 1.4829441
den_err = 0.00015995735
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4828072
Pold_max = 1.4829229
den_err = 0.00014640476
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4827932
Pold_max = 1.4829028
den_err = 0.00013402741
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4827803
Pold_max = 1.4828837
den_err = 0.00012271992
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4827682
Pold_max = 1.4828656
den_err = 0.00011238680
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4827570
Pold_max = 1.4828485
den_err = 0.00010294153
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4827465
Pold_max = 1.4828325
den_err = 9.4305599e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4827369
Pold_max = 1.4828174
den_err = 8.6407732e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4827279
Pold_max = 1.4828032
den_err = 7.9183201e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4827195
Pold_max = 1.4827899
den_err = 7.2573166e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4827118
Pold_max = 1.4827775
den_err = 6.6524118e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4827046
Pold_max = 1.4827659
den_err = 6.0987369e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4826979
Pold_max = 1.4827551
den_err = 5.6070463e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4826918
Pold_max = 1.4827450
den_err = 5.1605509e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4826860
Pold_max = 1.4827356
den_err = 4.7497122e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4826807
Pold_max = 1.4827268
den_err = 4.3716718e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4826758
Pold_max = 1.4827187
den_err = 4.0238018e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4826713
Pold_max = 1.4827111
den_err = 3.7036857e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4826671
Pold_max = 1.4827040
den_err = 3.4091016e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4826632
Pold_max = 1.4826975
den_err = 3.1380063e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4826596
Pold_max = 1.4826914
den_err = 2.8885208e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4826562
Pold_max = 1.4826858
den_err = 2.6589172e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4826531
Pold_max = 1.4826805
den_err = 2.4476060e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4826503
Pold_max = 1.4826757
den_err = 2.2531258e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4826477
Pold_max = 1.4826712
den_err = 2.0741319e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4826452
Pold_max = 1.4826670
den_err = 1.9093878e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4826429
Pold_max = 1.4826631
den_err = 1.7577560e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4826409
Pold_max = 1.4826595
den_err = 1.6181901e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4826389
Pold_max = 1.4826562
den_err = 1.4897274e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4826371
Pold_max = 1.4826531
den_err = 1.3714825e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4826355
Pold_max = 1.4826503
den_err = 1.2626406e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4826339
Pold_max = 1.4826477
den_err = 1.1624523e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4826325
Pold_max = 1.4826452
den_err = 1.0702279e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4826312
Pold_max = 1.4826430
den_err = 9.8533298e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.9160000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -507.58414
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.6180000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -507.88514
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.5100000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.924
actual force: n=  0 MOL[i].f[n]=  0.0923580043536
all forces: n= 

s=  0 force(s,n)=  (0.0923580043536-0j)
s=  1 force(s,n)=  (0.0773705004774-0j)
actual force: n=  1 MOL[i].f[n]=  0.0792944953961
all forces: n= 

s=  0 force(s,n)=  (0.0792944953961-0j)
s=  1 force(s,n)=  (0.0923725237871-0j)
actual force: n=  2 MOL[i].f[n]=  0.0528933588056
all forces: n= 

s=  0 force(s,n)=  (0.0528933588056-0j)
s=  1 force(s,n)=  (0.0675770079841-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0432699291877
all forces: n= 

s=  0 force(s,n)=  (-0.0432699291877-0j)
s=  1 force(s,n)=  (0.0161084267429-0j)
actual force: n=  4 MOL[i].f[n]=  0.0534090661492
all forces: n= 

s=  0 force(s,n)=  (0.0534090661492-0j)
s=  1 force(s,n)=  (0.0714605703528-0j)
actual force: n=  5 MOL[i].f[n]=  0.015692691505
all forces: n= 

s=  0 force(s,n)=  (0.015692691505-0j)
s=  1 force(s,n)=  (0.0209263012229-0j)
actual force: n=  6 MOL[i].f[n]=  0.01943196064
all forces: n= 

s=  0 force(s,n)=  (0.01943196064-0j)
s=  1 force(s,n)=  (-0.0485162085253-0j)
actual force: n=  7 MOL[i].f[n]=  0.0413020747257
all forces: n= 

s=  0 force(s,n)=  (0.0413020747257-0j)
s=  1 force(s,n)=  (-0.0101583127452-0j)
actual force: n=  8 MOL[i].f[n]=  0.00972895346491
all forces: n= 

s=  0 force(s,n)=  (0.00972895346491-0j)
s=  1 force(s,n)=  (0.0263159184103-0j)
actual force: n=  9 MOL[i].f[n]=  -0.123834762822
all forces: n= 

s=  0 force(s,n)=  (-0.123834762822-0j)
s=  1 force(s,n)=  (-0.119634172055-0j)
actual force: n=  10 MOL[i].f[n]=  0.0296002662266
all forces: n= 

s=  0 force(s,n)=  (0.0296002662266-0j)
s=  1 force(s,n)=  (0.0322896120734-0j)
actual force: n=  11 MOL[i].f[n]=  0.0956937717037
all forces: n= 

s=  0 force(s,n)=  (0.0956937717037-0j)
s=  1 force(s,n)=  (0.0797458190837-0j)
actual force: n=  12 MOL[i].f[n]=  0.240331073005
all forces: n= 

s=  0 force(s,n)=  (0.240331073005-0j)
s=  1 force(s,n)=  (0.201542828741-0j)
actual force: n=  13 MOL[i].f[n]=  0.0205458368376
all forces: n= 

s=  0 force(s,n)=  (0.0205458368376-0j)
s=  1 force(s,n)=  (0.0150423463165-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0414449750108
all forces: n= 

s=  0 force(s,n)=  (-0.0414449750108-0j)
s=  1 force(s,n)=  (-0.046326442333-0j)
actual force: n=  15 MOL[i].f[n]=  -0.181207598475
all forces: n= 

s=  0 force(s,n)=  (-0.181207598475-0j)
s=  1 force(s,n)=  (-0.147644602885-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0637715791118
all forces: n= 

s=  0 force(s,n)=  (-0.0637715791118-0j)
s=  1 force(s,n)=  (-0.0660405633039-0j)
actual force: n=  17 MOL[i].f[n]=  -0.076571630117
all forces: n= 

s=  0 force(s,n)=  (-0.076571630117-0j)
s=  1 force(s,n)=  (-0.0826734873581-0j)
actual force: n=  18 MOL[i].f[n]=  -0.105491958289
all forces: n= 

s=  0 force(s,n)=  (-0.105491958289-0j)
s=  1 force(s,n)=  (-0.105784293496-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0897607952608
all forces: n= 

s=  0 force(s,n)=  (-0.0897607952608-0j)
s=  1 force(s,n)=  (-0.08777393619-0j)
actual force: n=  20 MOL[i].f[n]=  0.0126218669838
all forces: n= 

s=  0 force(s,n)=  (0.0126218669838-0j)
s=  1 force(s,n)=  (0.0131483716335-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0357897680041
all forces: n= 

s=  0 force(s,n)=  (-0.0357897680041-0j)
s=  1 force(s,n)=  (-0.0382914301271-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0820063447458
all forces: n= 

s=  0 force(s,n)=  (-0.0820063447458-0j)
s=  1 force(s,n)=  (-0.0782291846974-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0499105306499
all forces: n= 

s=  0 force(s,n)=  (-0.0499105306499-0j)
s=  1 force(s,n)=  (-0.0506997410894-0j)
actual force: n=  24 MOL[i].f[n]=  0.04579757533
all forces: n= 

s=  0 force(s,n)=  (0.04579757533-0j)
s=  1 force(s,n)=  (0.0460966499408-0j)
actual force: n=  25 MOL[i].f[n]=  0.00839087084189
all forces: n= 

s=  0 force(s,n)=  (0.00839087084189-0j)
s=  1 force(s,n)=  (0.00760751429351-0j)
actual force: n=  26 MOL[i].f[n]=  0.0133305583596
all forces: n= 

s=  0 force(s,n)=  (0.0133305583596-0j)
s=  1 force(s,n)=  (0.013642074377-0j)
actual force: n=  27 MOL[i].f[n]=  0.0161664687841
all forces: n= 

s=  0 force(s,n)=  (0.0161664687841-0j)
s=  1 force(s,n)=  (0.0166329023159-0j)
actual force: n=  28 MOL[i].f[n]=  0.0199501344507
all forces: n= 

s=  0 force(s,n)=  (0.0199501344507-0j)
s=  1 force(s,n)=  (0.018957122362-0j)
actual force: n=  29 MOL[i].f[n]=  0.0210959489667
all forces: n= 

s=  0 force(s,n)=  (0.0210959489667-0j)
s=  1 force(s,n)=  (0.0212141646092-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0079216160332
all forces: n= 

s=  0 force(s,n)=  (-0.0079216160332-0j)
s=  1 force(s,n)=  (-0.00709418838518-0j)
actual force: n=  31 MOL[i].f[n]=  0.00137508772251
all forces: n= 

s=  0 force(s,n)=  (0.00137508772251-0j)
s=  1 force(s,n)=  (-0.000465462699114-0j)
actual force: n=  32 MOL[i].f[n]=  0.00246645915282
all forces: n= 

s=  0 force(s,n)=  (0.00246645915282-0j)
s=  1 force(s,n)=  (0.00290594671431-0j)
actual force: n=  33 MOL[i].f[n]=  0.0517747907714
all forces: n= 

s=  0 force(s,n)=  (0.0517747907714-0j)
s=  1 force(s,n)=  (0.148337622028-0j)
actual force: n=  34 MOL[i].f[n]=  0.0484676794367
all forces: n= 

s=  0 force(s,n)=  (0.0484676794367-0j)
s=  1 force(s,n)=  (0.0535906918552-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0950455164103
all forces: n= 

s=  0 force(s,n)=  (-0.0950455164103-0j)
s=  1 force(s,n)=  (-0.0215713928097-0j)
actual force: n=  36 MOL[i].f[n]=  0.0360728788858
all forces: n= 

s=  0 force(s,n)=  (0.0360728788858-0j)
s=  1 force(s,n)=  (0.0181437483438-0j)
actual force: n=  37 MOL[i].f[n]=  -0.059697535502
all forces: n= 

s=  0 force(s,n)=  (-0.059697535502-0j)
s=  1 force(s,n)=  (-0.0593158893863-0j)
actual force: n=  38 MOL[i].f[n]=  -0.000835605572196
all forces: n= 

s=  0 force(s,n)=  (-0.000835605572196-0j)
s=  1 force(s,n)=  (0.00106568559912-0j)
actual force: n=  39 MOL[i].f[n]=  0.0231422117652
all forces: n= 

s=  0 force(s,n)=  (0.0231422117652-0j)
s=  1 force(s,n)=  (-0.0855898231608-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0307426677163
all forces: n= 

s=  0 force(s,n)=  (-0.0307426677163-0j)
s=  1 force(s,n)=  (-0.0285876423151-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0382434931329
all forces: n= 

s=  0 force(s,n)=  (-0.0382434931329-0j)
s=  1 force(s,n)=  (-0.101669100557-0j)
actual force: n=  42 MOL[i].f[n]=  0.00568201663023
all forces: n= 

s=  0 force(s,n)=  (0.00568201663023-0j)
s=  1 force(s,n)=  (0.0240635034274-0j)
actual force: n=  43 MOL[i].f[n]=  0.0241861327394
all forces: n= 

s=  0 force(s,n)=  (0.0241861327394-0j)
s=  1 force(s,n)=  (0.0197607504418-0j)
actual force: n=  44 MOL[i].f[n]=  0.0055031456075
all forces: n= 

s=  0 force(s,n)=  (0.0055031456075-0j)
s=  1 force(s,n)=  (0.000398190011697-0j)
actual force: n=  45 MOL[i].f[n]=  -0.129007669625
all forces: n= 

s=  0 force(s,n)=  (-0.129007669625-0j)
s=  1 force(s,n)=  (-0.0717509972459-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0451387904363
all forces: n= 

s=  0 force(s,n)=  (-0.0451387904363-0j)
s=  1 force(s,n)=  (-0.00842421649321-0j)
actual force: n=  47 MOL[i].f[n]=  0.0811375833045
all forces: n= 

s=  0 force(s,n)=  (0.0811375833045-0j)
s=  1 force(s,n)=  (0.0480025650636-0j)
actual force: n=  48 MOL[i].f[n]=  0.127439967501
all forces: n= 

s=  0 force(s,n)=  (0.127439967501-0j)
s=  1 force(s,n)=  (0.0825359288927-0j)
actual force: n=  49 MOL[i].f[n]=  0.0358526775497
all forces: n= 

s=  0 force(s,n)=  (0.0358526775497-0j)
s=  1 force(s,n)=  (0.0299456838539-0j)
actual force: n=  50 MOL[i].f[n]=  0.00770808775013
all forces: n= 

s=  0 force(s,n)=  (0.00770808775013-0j)
s=  1 force(s,n)=  (0.0118728202489-0j)
actual force: n=  51 MOL[i].f[n]=  0.134913928756
all forces: n= 

s=  0 force(s,n)=  (0.134913928756-0j)
s=  1 force(s,n)=  (0.13160940444-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0140400252723
all forces: n= 

s=  0 force(s,n)=  (-0.0140400252723-0j)
s=  1 force(s,n)=  (-0.0181617758216-0j)
actual force: n=  53 MOL[i].f[n]=  0.00536390316069
all forces: n= 

s=  0 force(s,n)=  (0.00536390316069-0j)
s=  1 force(s,n)=  (0.0437232367608-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0250470618912
all forces: n= 

s=  0 force(s,n)=  (-0.0250470618912-0j)
s=  1 force(s,n)=  (-0.0168622016331-0j)
actual force: n=  55 MOL[i].f[n]=  0.0391236472403
all forces: n= 

s=  0 force(s,n)=  (0.0391236472403-0j)
s=  1 force(s,n)=  (0.0290374633373-0j)
actual force: n=  56 MOL[i].f[n]=  0.0360625759
all forces: n= 

s=  0 force(s,n)=  (0.0360625759-0j)
s=  1 force(s,n)=  (0.00976087165573-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0343581902074
all forces: n= 

s=  0 force(s,n)=  (-0.0343581902074-0j)
s=  1 force(s,n)=  (-0.0306360707775-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00139232453447
all forces: n= 

s=  0 force(s,n)=  (-0.00139232453447-0j)
s=  1 force(s,n)=  (-0.00335658593744-0j)
actual force: n=  59 MOL[i].f[n]=  0.0166453332882
all forces: n= 

s=  0 force(s,n)=  (0.0166453332882-0j)
s=  1 force(s,n)=  (0.015060653188-0j)
actual force: n=  60 MOL[i].f[n]=  -0.175312405572
all forces: n= 

s=  0 force(s,n)=  (-0.175312405572-0j)
s=  1 force(s,n)=  (-0.132209112762-0j)
actual force: n=  61 MOL[i].f[n]=  0.00405332812425
all forces: n= 

s=  0 force(s,n)=  (0.00405332812425-0j)
s=  1 force(s,n)=  (-0.0012612365947-0j)
actual force: n=  62 MOL[i].f[n]=  0.0117267326246
all forces: n= 

s=  0 force(s,n)=  (0.0117267326246-0j)
s=  1 force(s,n)=  (0.00631216053177-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0902450685175
all forces: n= 

s=  0 force(s,n)=  (-0.0902450685175-0j)
s=  1 force(s,n)=  (-0.0901231142118-0j)
actual force: n=  64 MOL[i].f[n]=  0.0183527590157
all forces: n= 

s=  0 force(s,n)=  (0.0183527590157-0j)
s=  1 force(s,n)=  (0.0191407330531-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0327787907832
all forces: n= 

s=  0 force(s,n)=  (-0.0327787907832-0j)
s=  1 force(s,n)=  (-0.0329351938143-0j)
actual force: n=  66 MOL[i].f[n]=  0.0795876970469
all forces: n= 

s=  0 force(s,n)=  (0.0795876970469-0j)
s=  1 force(s,n)=  (0.0523977407087-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0635705021
all forces: n= 

s=  0 force(s,n)=  (-0.0635705021-0j)
s=  1 force(s,n)=  (-0.051280171407-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0673775122347
all forces: n= 

s=  0 force(s,n)=  (-0.0673775122347-0j)
s=  1 force(s,n)=  (-0.060182329043-0j)
actual force: n=  69 MOL[i].f[n]=  0.0811656429014
all forces: n= 

s=  0 force(s,n)=  (0.0811656429014-0j)
s=  1 force(s,n)=  (0.0814514334709-0j)
actual force: n=  70 MOL[i].f[n]=  0.0144951757065
all forces: n= 

s=  0 force(s,n)=  (0.0144951757065-0j)
s=  1 force(s,n)=  (0.0129638587987-0j)
actual force: n=  71 MOL[i].f[n]=  0.0275317756376
all forces: n= 

s=  0 force(s,n)=  (0.0275317756376-0j)
s=  1 force(s,n)=  (0.0269212862128-0j)
actual force: n=  72 MOL[i].f[n]=  0.0015089598485
all forces: n= 

s=  0 force(s,n)=  (0.0015089598485-0j)
s=  1 force(s,n)=  (0.00184730395324-0j)
actual force: n=  73 MOL[i].f[n]=  0.00805795187168
all forces: n= 

s=  0 force(s,n)=  (0.00805795187168-0j)
s=  1 force(s,n)=  (0.0069105915252-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0173745187263
all forces: n= 

s=  0 force(s,n)=  (-0.0173745187263-0j)
s=  1 force(s,n)=  (-0.0171675146505-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00388714759505
all forces: n= 

s=  0 force(s,n)=  (-0.00388714759505-0j)
s=  1 force(s,n)=  (-0.00400177821727-0j)
actual force: n=  76 MOL[i].f[n]=  0.00366338064536
all forces: n= 

s=  0 force(s,n)=  (0.00366338064536-0j)
s=  1 force(s,n)=  (0.00397551554049-0j)
actual force: n=  77 MOL[i].f[n]=  0.00437982642197
all forces: n= 

s=  0 force(s,n)=  (0.00437982642197-0j)
s=  1 force(s,n)=  (0.00463212834702-0j)
half  5.00561425047 5.73220690163 -0.0432699291877 -113.543807278
end  5.00561425047 5.29950760975 -0.0432699291877 0.194987384106
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.00561425047 5.29950760975 -0.0432699291877
n= 0 D(0,1,n)=  14.2846152795
n= 1 D(0,1,n)=  9.64913785434
n= 2 D(0,1,n)=  7.25513746935
n= 3 D(0,1,n)=  -1.27369353678
n= 4 D(0,1,n)=  -2.16712250968
n= 5 D(0,1,n)=  -4.79780448308
n= 6 D(0,1,n)=  -13.9643697737
n= 7 D(0,1,n)=  8.6527351377
n= 8 D(0,1,n)=  6.08236732116
n= 9 D(0,1,n)=  13.7677257009
n= 10 D(0,1,n)=  -18.6689739006
n= 11 D(0,1,n)=  0.176423433358
n= 12 D(0,1,n)=  -7.91788997567
n= 13 D(0,1,n)=  12.8809677471
n= 14 D(0,1,n)=  -0.124299380963
n= 15 D(0,1,n)=  -8.82751002314
n= 16 D(0,1,n)=  -2.01554083246
n= 17 D(0,1,n)=  -4.16815260939
n= 18 D(0,1,n)=  -4.18242165463
n= 19 D(0,1,n)=  -4.08857018328
n= 20 D(0,1,n)=  0.463545905588
n= 21 D(0,1,n)=  -1.4273487879
n= 22 D(0,1,n)=  -2.2164106719
n= 23 D(0,1,n)=  -0.256119449454
n= 24 D(0,1,n)=  -1.1886943763
n= 25 D(0,1,n)=  0.567869184552
n= 26 D(0,1,n)=  -1.63809478675
n= 27 D(0,1,n)=  0.548450547071
n= 28 D(0,1,n)=  -3.06857358889
n= 29 D(0,1,n)=  -3.72276605133
n= 30 D(0,1,n)=  0.513176459079
n= 31 D(0,1,n)=  0.908164593893
n= 32 D(0,1,n)=  -0.477542319883
n= 33 D(0,1,n)=  6.94062633367
n= 34 D(0,1,n)=  3.50656392001
n= 35 D(0,1,n)=  -5.38643343443
n= 36 D(0,1,n)=  4.54206459306
n= 37 D(0,1,n)=  -2.89555421652
n= 38 D(0,1,n)=  0.215268016007
n= 39 D(0,1,n)=  -3.49626759425
n= 40 D(0,1,n)=  1.29696135332
n= 41 D(0,1,n)=  -2.85527304066
n= 42 D(0,1,n)=  0.474849081476
n= 43 D(0,1,n)=  -0.237399497355
n= 44 D(0,1,n)=  -0.218161687538
n= 45 D(0,1,n)=  0.00224012063999
n= 46 D(0,1,n)=  -2.88846535716
n= 47 D(0,1,n)=  0.218287918928
n= 48 D(0,1,n)=  0.339851866575
n= 49 D(0,1,n)=  -9.6948205649
n= 50 D(0,1,n)=  14.108574875
n= 51 D(0,1,n)=  4.25382427329
n= 52 D(0,1,n)=  11.320873006
n= 53 D(0,1,n)=  2.70199158344
n= 54 D(0,1,n)=  -4.55048981569
n= 55 D(0,1,n)=  6.96586339307
n= 56 D(0,1,n)=  -6.89100450482
n= 57 D(0,1,n)=  -4.33838989965
n= 58 D(0,1,n)=  4.50432626974
n= 59 D(0,1,n)=  0.549794161765
n= 60 D(0,1,n)=  -0.87272327031
n= 61 D(0,1,n)=  -4.56450705241
n= 62 D(0,1,n)=  7.01980217579
n= 63 D(0,1,n)=  -2.59417771879
n= 64 D(0,1,n)=  -8.05959047761
n= 65 D(0,1,n)=  -1.63111938435
n= 66 D(0,1,n)=  -0.13741791129
n= 67 D(0,1,n)=  0.478415749532
n= 68 D(0,1,n)=  -8.25000711896
n= 69 D(0,1,n)=  9.33662319141
n= 70 D(0,1,n)=  -0.0942683580626
n= 71 D(0,1,n)=  3.05926465145
n= 72 D(0,1,n)=  -0.0901150204898
n= 73 D(0,1,n)=  0.034032068571
n= 74 D(0,1,n)=  -0.396558778287
n= 75 D(0,1,n)=  -0.142538088095
n= 76 D(0,1,n)=  -0.106113067075
n= 77 D(0,1,n)=  -1.03712048193
v=  [-0.00065081678193619269, -0.00015454347798898567, 0.00031761082252612432, 0.00022228608477538911, -0.00011976504626209091, -0.00011962283061920837, -3.2089975440663996e-05, 0.00056220688744076442, -0.00088585496156286052, 0.00017675042835254811, -0.00061779511758079631, -3.0925230822587335e-05, -0.00010095907417282638, -0.00026762611106127186, -0.00017149340116965581, -0.00025341363621471087, -0.00021581128113832372, 0.000499373171820133, -0.00063418473229144676, 0.0013812302444344998, -0.0016496455133119775, -0.00013970952715724972, 0.00100972176734547, 1.1302536403418764e-05, 0.0010038043245821655, -0.0021328626489390558, 0.0002901668886309754, 0.0015078546711327159, 0.00098898844053689917, 0.00039586358614129033, 0.0012581866642474378, 0.00086113467536770062, 0.00076622651158168712, 0.00020155401629892938, -9.8442882918311627e-05, 0.00043296464621918492, -0.0031008779735452298, 0.00081409564770414567, 0.0010485721273240543, -0.00020855230447691298, -4.5489858566693514e-05, 0.0005067850654495498, -0.00050532521164257601, 0.0046981305329550109, -0.0014698216917103718, 0.00015633793566649395, -0.00013663249768929508, 0.00034080063183377669, -0.0004739131042074175, 0.00042981364104110933, -0.00032461204564914061, -0.0004700639065608971, 0.00063080083638018954, 0.00080580216444510932, 0.00096481476735466802, -0.00013097987573982414, 0.00050419296348334247, -0.0017145759447647706, 0.0024403498492969081, -0.0017879354822234474, 0.00030962832027078943, -0.0013158282548277076, -0.0010224757153946826, -0.0012519082275863238, 0.0013743577583329055, -0.0017882780420190648, 0.0007307000217222254, 0.00044544545636332868, -0.00067219415623477304, -0.0017024637828891324, 0.00025549373906783349, 0.00084759602622059009, -0.00030934413253633626, -0.0008917673001952388, -0.00049341992267350676, -0.0012167203290972485, 0.00181506701649642, -0.00018055582396106335]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999750
Pold_max = 1.9999372
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9999372
den_err = 1.9996791
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999891
Pold_max = 1.9999750
den_err = 1.9999239
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999961
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999918
Pold_max = 1.9999891
den_err = 1.9999961
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999961
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999919
Pold_max = 1.9999918
den_err = 1.9999961
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999793
Pold_max = 1.9999998
den_err = 0.39999921
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998998
Pold_max = 1.6005421
den_err = 0.31999464
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9429767
Pold_max = 1.5369031
den_err = 0.25597876
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5266379
Pold_max = 1.4678938
den_err = 0.19403425
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4988611
Pold_max = 1.4122807
den_err = 0.13091651
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4894879
Pold_max = 1.3570622
den_err = 0.10585945
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4832684
Pold_max = 1.3662700
den_err = 0.085350413
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4790279
Pold_max = 1.3885083
den_err = 0.068705366
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4760877
Pold_max = 1.4048989
den_err = 0.055253488
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4740239
Pold_max = 1.4170593
den_err = 0.044408000
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4725599
Pold_max = 1.4263949
den_err = 0.035676449
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4715106
Pold_max = 1.4359207
den_err = 0.028653272
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4707503
Pold_max = 1.4432485
den_err = 0.023007700
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4701922
Pold_max = 1.4489010
den_err = 0.018471455
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4697762
Pold_max = 1.4532708
den_err = 0.014827670
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4694604
Pold_max = 1.4566551
den_err = 0.011901407
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4692152
Pold_max = 1.4592793
den_err = 0.0095517555
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4690202
Pold_max = 1.4613155
den_err = 0.0076653217
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4688607
Pold_max = 1.4628955
den_err = 0.0061509218
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4687266
Pold_max = 1.4641204
den_err = 0.0049352675
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4686110
Pold_max = 1.4650685
den_err = 0.0039594766
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4685088
Pold_max = 1.4658001
den_err = 0.0031762540
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4684166
Pold_max = 1.4663623
den_err = 0.0025923166
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4683321
Pold_max = 1.4667916
den_err = 0.0021728295
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4682537
Pold_max = 1.4671166
den_err = 0.0018268297
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4681803
Pold_max = 1.4673597
den_err = 0.0015428038
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4681112
Pold_max = 1.4675385
den_err = 0.0013083402
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4680458
Pold_max = 1.4676668
den_err = 0.0011781655
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4679839
Pold_max = 1.4677557
den_err = 0.0010660178
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4679252
Pold_max = 1.4678137
den_err = 0.00096480585
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4678696
Pold_max = 1.4678478
den_err = 0.00087351814
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4678168
Pold_max = 1.4678632
den_err = 0.00079120372
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4677670
Pold_max = 1.4678645
den_err = 0.00071698155
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4677198
Pold_max = 1.4678550
den_err = 0.00065004395
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4676753
Pold_max = 1.4678374
den_err = 0.00058965614
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4676333
Pold_max = 1.4678139
den_err = 0.00053515345
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4675939
Pold_max = 1.4677861
den_err = 0.00048593705
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4675568
Pold_max = 1.4677556
den_err = 0.00044146904
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4675220
Pold_max = 1.4677232
den_err = 0.00040126719
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4674893
Pold_max = 1.4676899
den_err = 0.00036489977
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4674588
Pold_max = 1.4676563
den_err = 0.00033198056
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4674302
Pold_max = 1.4676229
den_err = 0.00030216416
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4674036
Pold_max = 1.4675901
den_err = 0.00027514165
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4673787
Pold_max = 1.4675581
den_err = 0.00025063670
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4673555
Pold_max = 1.4675272
den_err = 0.00022840201
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4673339
Pold_max = 1.4674975
den_err = 0.00020821608
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4673139
Pold_max = 1.4674691
den_err = 0.00018988042
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4672952
Pold_max = 1.4674421
den_err = 0.00017321700
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4672778
Pold_max = 1.4674164
den_err = 0.00015806599
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4672617
Pold_max = 1.4673922
den_err = 0.00014428380
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4672468
Pold_max = 1.4673693
den_err = 0.00013174128
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4672329
Pold_max = 1.4673478
den_err = 0.00012032219
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4672200
Pold_max = 1.4673276
den_err = 0.00010992180
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4672081
Pold_max = 1.4673087
den_err = 0.00010044568
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4671971
Pold_max = 1.4672909
den_err = 9.1808629e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4671869
Pold_max = 1.4672744
den_err = 8.3933675e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4671774
Pold_max = 1.4672589
den_err = 7.6881128e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4671687
Pold_max = 1.4672445
den_err = 7.0727746e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4671606
Pold_max = 1.4672311
den_err = 6.5069359e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4671531
Pold_max = 1.4672186
den_err = 5.9865881e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4671462
Pold_max = 1.4672070
den_err = 5.5080498e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4671398
Pold_max = 1.4671962
den_err = 5.0679405e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4671339
Pold_max = 1.4671862
den_err = 4.6631551e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4671285
Pold_max = 1.4671770
den_err = 4.2908418e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4671234
Pold_max = 1.4671684
den_err = 3.9483805e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4671188
Pold_max = 1.4671604
den_err = 3.6333644e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4671145
Pold_max = 1.4671530
den_err = 3.3435821e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4671105
Pold_max = 1.4671462
den_err = 3.0770017e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4671069
Pold_max = 1.4671398
den_err = 2.8317560e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4671035
Pold_max = 1.4671340
den_err = 2.6061292e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4671004
Pold_max = 1.4671285
den_err = 2.3985443e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4670975
Pold_max = 1.4671235
den_err = 2.2075518e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4670949
Pold_max = 1.4671189
den_err = 2.0318195e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4670924
Pold_max = 1.4671146
den_err = 1.8701228e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4670901
Pold_max = 1.4671107
den_err = 1.7213358e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4670881
Pold_max = 1.4671070
den_err = 1.5844236e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4670861
Pold_max = 1.4671036
den_err = 1.4584346e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4670844
Pold_max = 1.4671005
den_err = 1.3424939e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4670827
Pold_max = 1.4670977
den_err = 1.2357971e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4670812
Pold_max = 1.4670950
den_err = 1.1376043e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4670799
Pold_max = 1.4670925
den_err = 1.0472354e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4670786
Pold_max = 1.4670903
den_err = 9.6406471e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.18700000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 7.0830000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7760000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -507.93474
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.4940000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -508.23515
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.4320000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.785
actual force: n=  0 MOL[i].f[n]=  0.108445939835
all forces: n= 

s=  0 force(s,n)=  (0.108445939835-0j)
s=  1 force(s,n)=  (0.0904416047084-0j)
actual force: n=  1 MOL[i].f[n]=  0.0879901665
all forces: n= 

s=  0 force(s,n)=  (0.0879901665-0j)
s=  1 force(s,n)=  (0.105045580495-0j)
actual force: n=  2 MOL[i].f[n]=  0.0414994903045
all forces: n= 

s=  0 force(s,n)=  (0.0414994903045-0j)
s=  1 force(s,n)=  (0.060873200298-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0511107856326
all forces: n= 

s=  0 force(s,n)=  (-0.0511107856326-0j)
s=  1 force(s,n)=  (0.0243175296701-0j)
actual force: n=  4 MOL[i].f[n]=  0.064016343091
all forces: n= 

s=  0 force(s,n)=  (0.064016343091-0j)
s=  1 force(s,n)=  (0.085624796826-0j)
actual force: n=  5 MOL[i].f[n]=  0.0308244696364
all forces: n= 

s=  0 force(s,n)=  (0.0308244696364-0j)
s=  1 force(s,n)=  (0.0372519468352-0j)
actual force: n=  6 MOL[i].f[n]=  0.0104478778642
all forces: n= 

s=  0 force(s,n)=  (0.0104478778642-0j)
s=  1 force(s,n)=  (-0.0722072066468-0j)
actual force: n=  7 MOL[i].f[n]=  0.0378806323214
all forces: n= 

s=  0 force(s,n)=  (0.0378806323214-0j)
s=  1 force(s,n)=  (-0.0196728796255-0j)
actual force: n=  8 MOL[i].f[n]=  0.0246817212894
all forces: n= 

s=  0 force(s,n)=  (0.0246817212894-0j)
s=  1 force(s,n)=  (0.0452228407625-0j)
actual force: n=  9 MOL[i].f[n]=  -0.123427703883
all forces: n= 

s=  0 force(s,n)=  (-0.123427703883-0j)
s=  1 force(s,n)=  (-0.118852552507-0j)
actual force: n=  10 MOL[i].f[n]=  0.0304195876607
all forces: n= 

s=  0 force(s,n)=  (0.0304195876607-0j)
s=  1 force(s,n)=  (0.0324213060926-0j)
actual force: n=  11 MOL[i].f[n]=  0.0969013848157
all forces: n= 

s=  0 force(s,n)=  (0.0969013848157-0j)
s=  1 force(s,n)=  (0.0778580772855-0j)
actual force: n=  12 MOL[i].f[n]=  0.251214067831
all forces: n= 

s=  0 force(s,n)=  (0.251214067831-0j)
s=  1 force(s,n)=  (0.202383145936-0j)
actual force: n=  13 MOL[i].f[n]=  0.030769039768
all forces: n= 

s=  0 force(s,n)=  (0.030769039768-0j)
s=  1 force(s,n)=  (0.0234405814421-0j)
actual force: n=  14 MOL[i].f[n]=  -0.027328660082
all forces: n= 

s=  0 force(s,n)=  (-0.027328660082-0j)
s=  1 force(s,n)=  (-0.033801965425-0j)
actual force: n=  15 MOL[i].f[n]=  -0.174589878705
all forces: n= 

s=  0 force(s,n)=  (-0.174589878705-0j)
s=  1 force(s,n)=  (-0.131988136579-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0665010031296
all forces: n= 

s=  0 force(s,n)=  (-0.0665010031296-0j)
s=  1 force(s,n)=  (-0.0704022972321-0j)
actual force: n=  17 MOL[i].f[n]=  -0.088731162895
all forces: n= 

s=  0 force(s,n)=  (-0.088731162895-0j)
s=  1 force(s,n)=  (-0.0966595209216-0j)
actual force: n=  18 MOL[i].f[n]=  -0.109394254314
all forces: n= 

s=  0 force(s,n)=  (-0.109394254314-0j)
s=  1 force(s,n)=  (-0.109545608544-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0953121872337
all forces: n= 

s=  0 force(s,n)=  (-0.0953121872337-0j)
s=  1 force(s,n)=  (-0.0926459607655-0j)
actual force: n=  20 MOL[i].f[n]=  0.0163413353837
all forces: n= 

s=  0 force(s,n)=  (0.0163413353837-0j)
s=  1 force(s,n)=  (0.0168411633556-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0371410991012
all forces: n= 

s=  0 force(s,n)=  (-0.0371410991012-0j)
s=  1 force(s,n)=  (-0.0400060816014-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0881097356335
all forces: n= 

s=  0 force(s,n)=  (-0.0881097356335-0j)
s=  1 force(s,n)=  (-0.0828178214931-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0540503956046
all forces: n= 

s=  0 force(s,n)=  (-0.0540503956046-0j)
s=  1 force(s,n)=  (-0.0551262340904-0j)
actual force: n=  24 MOL[i].f[n]=  0.0415431605279
all forces: n= 

s=  0 force(s,n)=  (0.0415431605279-0j)
s=  1 force(s,n)=  (0.0416048772248-0j)
actual force: n=  25 MOL[i].f[n]=  0.00890470603326
all forces: n= 

s=  0 force(s,n)=  (0.00890470603326-0j)
s=  1 force(s,n)=  (0.00794850831793-0j)
actual force: n=  26 MOL[i].f[n]=  0.0130829965598
all forces: n= 

s=  0 force(s,n)=  (0.0130829965598-0j)
s=  1 force(s,n)=  (0.0133684006208-0j)
actual force: n=  27 MOL[i].f[n]=  0.00847783052876
all forces: n= 

s=  0 force(s,n)=  (0.00847783052876-0j)
s=  1 force(s,n)=  (0.0089481091272-0j)
actual force: n=  28 MOL[i].f[n]=  0.00821197773218
all forces: n= 

s=  0 force(s,n)=  (0.00821197773218-0j)
s=  1 force(s,n)=  (0.00719508662632-0j)
actual force: n=  29 MOL[i].f[n]=  0.00414989978502
all forces: n= 

s=  0 force(s,n)=  (0.00414989978502-0j)
s=  1 force(s,n)=  (0.00424212819357-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0157184068832
all forces: n= 

s=  0 force(s,n)=  (-0.0157184068832-0j)
s=  1 force(s,n)=  (-0.0146195538868-0j)
actual force: n=  31 MOL[i].f[n]=  0.00134594144527
all forces: n= 

s=  0 force(s,n)=  (0.00134594144527-0j)
s=  1 force(s,n)=  (-0.000752193810499-0j)
actual force: n=  32 MOL[i].f[n]=  0.00854363969592
all forces: n= 

s=  0 force(s,n)=  (0.00854363969592-0j)
s=  1 force(s,n)=  (0.00896439489201-0j)
actual force: n=  33 MOL[i].f[n]=  0.0405290284301
all forces: n= 

s=  0 force(s,n)=  (0.0405290284301-0j)
s=  1 force(s,n)=  (0.141385715079-0j)
actual force: n=  34 MOL[i].f[n]=  0.0753488779287
all forces: n= 

s=  0 force(s,n)=  (0.0753488779287-0j)
s=  1 force(s,n)=  (0.077989135929-0j)
actual force: n=  35 MOL[i].f[n]=  -0.107224591403
all forces: n= 

s=  0 force(s,n)=  (-0.107224591403-0j)
s=  1 force(s,n)=  (-0.0367059936461-0j)
actual force: n=  36 MOL[i].f[n]=  0.0507827450439
all forces: n= 

s=  0 force(s,n)=  (0.0507827450439-0j)
s=  1 force(s,n)=  (0.0309680458079-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0836059234756
all forces: n= 

s=  0 force(s,n)=  (-0.0836059234756-0j)
s=  1 force(s,n)=  (-0.0799433429387-0j)
actual force: n=  38 MOL[i].f[n]=  -0.00338913853169
all forces: n= 

s=  0 force(s,n)=  (-0.00338913853169-0j)
s=  1 force(s,n)=  (-0.000586235582337-0j)
actual force: n=  39 MOL[i].f[n]=  0.018846955768
all forces: n= 

s=  0 force(s,n)=  (0.018846955768-0j)
s=  1 force(s,n)=  (-0.08616485629-0j)
actual force: n=  40 MOL[i].f[n]=  0.0394887727592
all forces: n= 

s=  0 force(s,n)=  (0.0394887727592-0j)
s=  1 force(s,n)=  (0.039644083164-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0331497275709
all forces: n= 

s=  0 force(s,n)=  (-0.0331497275709-0j)
s=  1 force(s,n)=  (-0.102277430305-0j)
actual force: n=  42 MOL[i].f[n]=  0.0226753036314
all forces: n= 

s=  0 force(s,n)=  (0.0226753036314-0j)
s=  1 force(s,n)=  (0.0397081551933-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0502698751386
all forces: n= 

s=  0 force(s,n)=  (-0.0502698751386-0j)
s=  1 force(s,n)=  (-0.0504443032701-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00114304038056
all forces: n= 

s=  0 force(s,n)=  (-0.00114304038056-0j)
s=  1 force(s,n)=  (-0.00483477481751-0j)
actual force: n=  45 MOL[i].f[n]=  -0.151620364303
all forces: n= 

s=  0 force(s,n)=  (-0.151620364303-0j)
s=  1 force(s,n)=  (-0.103844003584-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0446391080998
all forces: n= 

s=  0 force(s,n)=  (-0.0446391080998-0j)
s=  1 force(s,n)=  (-0.0156329243054-0j)
actual force: n=  47 MOL[i].f[n]=  0.0837209101358
all forces: n= 

s=  0 force(s,n)=  (0.0837209101358-0j)
s=  1 force(s,n)=  (0.0589514986699-0j)
actual force: n=  48 MOL[i].f[n]=  0.143994882306
all forces: n= 

s=  0 force(s,n)=  (0.143994882306-0j)
s=  1 force(s,n)=  (0.110592683066-0j)
actual force: n=  49 MOL[i].f[n]=  0.0341410531691
all forces: n= 

s=  0 force(s,n)=  (0.0341410531691-0j)
s=  1 force(s,n)=  (0.0318518155305-0j)
actual force: n=  50 MOL[i].f[n]=  -0.00968859821547
all forces: n= 

s=  0 force(s,n)=  (-0.00968859821547-0j)
s=  1 force(s,n)=  (-0.00594306358746-0j)
actual force: n=  51 MOL[i].f[n]=  0.154482307801
all forces: n= 

s=  0 force(s,n)=  (0.154482307801-0j)
s=  1 force(s,n)=  (0.151365369913-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0181983233089
all forces: n= 

s=  0 force(s,n)=  (-0.0181983233089-0j)
s=  1 force(s,n)=  (-0.0213373634435-0j)
actual force: n=  53 MOL[i].f[n]=  -0.046708615236
all forces: n= 

s=  0 force(s,n)=  (-0.046708615236-0j)
s=  1 force(s,n)=  (-0.0175857451992-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0608361294166
all forces: n= 

s=  0 force(s,n)=  (-0.0608361294166-0j)
s=  1 force(s,n)=  (-0.053201643752-0j)
actual force: n=  55 MOL[i].f[n]=  0.0354563002138
all forces: n= 

s=  0 force(s,n)=  (0.0354563002138-0j)
s=  1 force(s,n)=  (0.0281784776104-0j)
actual force: n=  56 MOL[i].f[n]=  0.0230109054326
all forces: n= 

s=  0 force(s,n)=  (0.0230109054326-0j)
s=  1 force(s,n)=  (0.00358559400999-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0313998958498
all forces: n= 

s=  0 force(s,n)=  (-0.0313998958498-0j)
s=  1 force(s,n)=  (-0.0278245418782-0j)
actual force: n=  58 MOL[i].f[n]=  0.000273703730115
all forces: n= 

s=  0 force(s,n)=  (0.000273703730115-0j)
s=  1 force(s,n)=  (-0.00131470387532-0j)
actual force: n=  59 MOL[i].f[n]=  0.0324067543034
all forces: n= 

s=  0 force(s,n)=  (0.0324067543034-0j)
s=  1 force(s,n)=  (0.0309018313749-0j)
actual force: n=  60 MOL[i].f[n]=  -0.191663411889
all forces: n= 

s=  0 force(s,n)=  (-0.191663411889-0j)
s=  1 force(s,n)=  (-0.162249988472-0j)
actual force: n=  61 MOL[i].f[n]=  0.0127280598175
all forces: n= 

s=  0 force(s,n)=  (0.0127280598175-0j)
s=  1 force(s,n)=  (0.00732918503111-0j)
actual force: n=  62 MOL[i].f[n]=  0.0631034417666
all forces: n= 

s=  0 force(s,n)=  (0.0631034417666-0j)
s=  1 force(s,n)=  (0.0586669374543-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0768656573209
all forces: n= 

s=  0 force(s,n)=  (-0.0768656573209-0j)
s=  1 force(s,n)=  (-0.0772872250801-0j)
actual force: n=  64 MOL[i].f[n]=  0.0165138022259
all forces: n= 

s=  0 force(s,n)=  (0.0165138022259-0j)
s=  1 force(s,n)=  (0.0177875494763-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0255887321939
all forces: n= 

s=  0 force(s,n)=  (-0.0255887321939-0j)
s=  1 force(s,n)=  (-0.0258888452296-0j)
actual force: n=  66 MOL[i].f[n]=  0.0531639430226
all forces: n= 

s=  0 force(s,n)=  (0.0531639430226-0j)
s=  1 force(s,n)=  (0.036308616107-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0636512212372
all forces: n= 

s=  0 force(s,n)=  (-0.0636512212372-0j)
s=  1 force(s,n)=  (-0.0553943435402-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0387307174889
all forces: n= 

s=  0 force(s,n)=  (-0.0387307174889-0j)
s=  1 force(s,n)=  (-0.0341530959556-0j)
actual force: n=  69 MOL[i].f[n]=  0.104165895683
all forces: n= 

s=  0 force(s,n)=  (0.104165895683-0j)
s=  1 force(s,n)=  (0.104586467564-0j)
actual force: n=  70 MOL[i].f[n]=  0.017919865414
all forces: n= 

s=  0 force(s,n)=  (0.017919865414-0j)
s=  1 force(s,n)=  (0.0165747923644-0j)
actual force: n=  71 MOL[i].f[n]=  0.0307373209351
all forces: n= 

s=  0 force(s,n)=  (0.0307373209351-0j)
s=  1 force(s,n)=  (0.0301294323789-0j)
actual force: n=  72 MOL[i].f[n]=  0.00106885284411
all forces: n= 

s=  0 force(s,n)=  (0.00106885284411-0j)
s=  1 force(s,n)=  (0.00121701307733-0j)
actual force: n=  73 MOL[i].f[n]=  0.00740528042114
all forces: n= 

s=  0 force(s,n)=  (0.00740528042114-0j)
s=  1 force(s,n)=  (0.00692455241961-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0203144251639
all forces: n= 

s=  0 force(s,n)=  (-0.0203144251639-0j)
s=  1 force(s,n)=  (-0.0203128491915-0j)
actual force: n=  75 MOL[i].f[n]=  0.0139287961815
all forces: n= 

s=  0 force(s,n)=  (0.0139287961815-0j)
s=  1 force(s,n)=  (0.0139640663463-0j)
actual force: n=  76 MOL[i].f[n]=  0.00147326702569
all forces: n= 

s=  0 force(s,n)=  (0.00147326702569-0j)
s=  1 force(s,n)=  (0.00240268297495-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0129564652777
all forces: n= 

s=  0 force(s,n)=  (-0.0129564652777-0j)
s=  1 force(s,n)=  (-0.0129816921797-0j)
half  5.01005997217 4.86680831788 -0.0511107856326 -113.529651904
end  5.01005997217 4.35570046155 -0.0511107856326 0.181116274464
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.01005997217 4.35570046155 -0.0511107856326
n= 0 D(0,1,n)=  2.27182126188
n= 1 D(0,1,n)=  -0.579901456376
n= 2 D(0,1,n)=  -5.31830312053
n= 3 D(0,1,n)=  5.1575054792
n= 4 D(0,1,n)=  0.118895032104
n= 5 D(0,1,n)=  3.19084871297
n= 6 D(0,1,n)=  3.79727549109
n= 7 D(0,1,n)=  7.91103163418
n= 8 D(0,1,n)=  -8.44462830952
n= 9 D(0,1,n)=  -9.8569029491
n= 10 D(0,1,n)=  -10.1355004854
n= 11 D(0,1,n)=  -4.58552501658
n= 12 D(0,1,n)=  3.80431276546
n= 13 D(0,1,n)=  -0.371938235372
n= 14 D(0,1,n)=  -4.02873550439
n= 15 D(0,1,n)=  -1.9104573284
n= 16 D(0,1,n)=  8.44422915736
n= 17 D(0,1,n)=  10.1404530257
n= 18 D(0,1,n)=  -1.78134677597
n= 19 D(0,1,n)=  -1.40101186575
n= 20 D(0,1,n)=  1.41198934543
n= 21 D(0,1,n)=  -0.959150161792
n= 22 D(0,1,n)=  -0.278659424122
n= 23 D(0,1,n)=  0.046674701914
n= 24 D(0,1,n)=  2.34830191121
n= 25 D(0,1,n)=  0.00556379481513
n= 26 D(0,1,n)=  1.23543292239
n= 27 D(0,1,n)=  -3.26207488416
n= 28 D(0,1,n)=  -0.947934508749
n= 29 D(0,1,n)=  0.310203657147
n= 30 D(0,1,n)=  -0.652275232218
n= 31 D(0,1,n)=  -0.858094069838
n= 32 D(0,1,n)=  -0.128712651603
n= 33 D(0,1,n)=  5.27057554401
n= 34 D(0,1,n)=  -2.02510112189
n= 35 D(0,1,n)=  3.03810712268
n= 36 D(0,1,n)=  0.393309563696
n= 37 D(0,1,n)=  -1.23606357153
n= 38 D(0,1,n)=  1.77211222093
n= 39 D(0,1,n)=  -12.1744808418
n= 40 D(0,1,n)=  3.17711812251
n= 41 D(0,1,n)=  1.87538011314
n= 42 D(0,1,n)=  0.17527565859
n= 43 D(0,1,n)=  -0.10657559692
n= 44 D(0,1,n)=  0.0174504368737
n= 45 D(0,1,n)=  -0.637066184749
n= 46 D(0,1,n)=  4.04679139631
n= 47 D(0,1,n)=  -1.55660503843
n= 48 D(0,1,n)=  2.76686107423
n= 49 D(0,1,n)=  -8.48481376015
n= 50 D(0,1,n)=  5.21916403078
n= 51 D(0,1,n)=  1.94581878187
n= 52 D(0,1,n)=  -7.05130534185
n= 53 D(0,1,n)=  2.93124094664
n= 54 D(0,1,n)=  -7.04473164688
n= 55 D(0,1,n)=  8.53520395241
n= 56 D(0,1,n)=  -10.3535726609
n= 57 D(0,1,n)=  -0.393132683414
n= 58 D(0,1,n)=  3.58567207239
n= 59 D(0,1,n)=  0.663036785141
n= 60 D(0,1,n)=  -0.285732774366
n= 61 D(0,1,n)=  10.3614067533
n= 62 D(0,1,n)=  -2.15620699258
n= 63 D(0,1,n)=  -2.95925769226
n= 64 D(0,1,n)=  -5.82061624792
n= 65 D(0,1,n)=  -0.879334848208
n= 66 D(0,1,n)=  5.59370845566
n= 67 D(0,1,n)=  -5.58149489917
n= 68 D(0,1,n)=  3.78295325085
n= 69 D(0,1,n)=  8.61880844586
n= 70 D(0,1,n)=  -0.707960789092
n= 71 D(0,1,n)=  2.51713917321
n= 72 D(0,1,n)=  -0.0211444092105
n= 73 D(0,1,n)=  -0.150116239958
n= 74 D(0,1,n)=  0.110614429338
n= 75 D(0,1,n)=  -0.205820868389
n= 76 D(0,1,n)=  -0.448824301309
n= 77 D(0,1,n)=  -0.811176732474
v=  [-0.00055175381581480903, -7.4166408120873909e-05, 0.00035551968853210053, 0.0001755975131859352, -6.1287533535402502e-05, -9.1465359754409767e-05, -2.2546070224121979e-05, 0.00059681000676478407, -0.00086330875537354412, 6.4001952320504152e-05, -0.00059000749744075995, 5.7592039770878221e-05, 0.00012851941740274313, -0.00023951927415461819, -0.00019645752736908989, -0.00041289762672317055, -0.00027655847582452647, 0.00041831921814355655, -0.0018249481636391045, 0.00034375101088745402, -0.0014717690360111604, -0.00054399275836808955, 5.0641678575108279e-05, -0.00057703946509963763, 0.0014560042750240982, -0.002035934356152173, 0.00043257614013726578, 0.0016001363968427052, 0.0010783763416097266, 0.00044103550982934453, 0.0010870908033818877, 0.00087578533379410706, 0.00085922457427105021, 0.00023330084376887688, -3.9421289746270143e-05, 0.00034897446101921184, -0.0025481045566852589, -9.5960158640354037e-05, 0.0010116811383719343, -0.00019378927964566747, -1.455787464433393e-05, 0.0004808185243644665, -0.0002585030862176464, 0.0041509397377062253, -0.0014822637591138887, 1.7836088247004715e-05, -0.00017740933507132418, 0.00041727783049211954, -0.00034237696583947218, 0.000461000737566699, -0.00033346236570948909, -0.00032894773709109596, 0.00061417707076795024, 0.00076313487809258741, 0.00090924230944117374, -9.8591330145391756e-05, 0.00052521291636273195, -0.0020563658126207217, 0.0024433291318459692, -0.0014351858959192375, 0.00013454803503711222, -0.0013042014538574137, -0.00096483211782527796, -0.0020885958071907998, 0.0015541115482049629, -0.0020668130230580544, 0.00077926410715091021, 0.0003873014743699583, -0.0007075738095469068, -0.00056861136850719298, 0.00045055261636905893, 0.001182173723895306, -0.00029770960119610424, -0.00081116035077451285, -0.00071454373549002424, -0.0010651044947946723, 0.0018311036219818494, -0.00032158777439596193]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999746
Pold_max = 1.9999351
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9999351
den_err = 1.9997012
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999888
Pold_max = 1.9999746
den_err = 1.9999280
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999916
Pold_max = 1.9999888
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999916
Pold_max = 1.9999916
den_err = 1.9999959
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999788
Pold_max = 1.9999998
den_err = 0.39999917
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998928
Pold_max = 1.6005834
den_err = 0.31999441
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9454034
Pold_max = 1.5241684
den_err = 0.25597727
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5265660
Pold_max = 1.4557609
den_err = 0.19305746
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4914727
Pold_max = 1.4016814
den_err = 0.13065761
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4790317
Pold_max = 1.3482542
den_err = 0.10562198
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4718519
Pold_max = 1.3679974
den_err = 0.085147754
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4673027
Pold_max = 1.3902043
den_err = 0.068538472
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4642061
Pold_max = 1.4065338
den_err = 0.055118806
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4619997
Pold_max = 1.4186205
den_err = 0.044300724
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4604082
Pold_max = 1.4276098
den_err = 0.035591810
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4592462
Pold_max = 1.4343183
den_err = 0.028587005
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4583866
Pold_max = 1.4393355
den_err = 0.022956173
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4577415
Pold_max = 1.4430911
den_err = 0.018431657
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4572494
Pold_max = 1.4459007
den_err = 0.014797142
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4568670
Pold_max = 1.4479980
den_err = 0.011878165
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4565637
Pold_max = 1.4495570
den_err = 0.0095342100
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4563177
Pold_max = 1.4507077
den_err = 0.0076522090
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4561137
Pold_max = 1.4515482
den_err = 0.0061412407
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4559407
Pold_max = 1.4521524
den_err = 0.0049282290
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4557909
Pold_max = 1.4528627
den_err = 0.0039544612
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4556588
Pold_max = 1.4534783
den_err = 0.0031727777
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4555404
Pold_max = 1.4539409
den_err = 0.0025581598
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4554329
Pold_max = 1.4542845
den_err = 0.0021369888
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4553342
Pold_max = 1.4545356
den_err = 0.0017994835
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4552430
Pold_max = 1.4547151
den_err = 0.0015154458
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4551582
Pold_max = 1.4548389
den_err = 0.0013644726
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4550790
Pold_max = 1.4549197
den_err = 0.0012287099
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4550050
Pold_max = 1.4549674
den_err = 0.0011067702
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4549355
Pold_max = 1.4549897
den_err = 0.00099732537
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4548704
Pold_max = 1.4549928
den_err = 0.00089913034
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4548094
Pold_max = 1.4549813
den_err = 0.00081103519
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4547521
Pold_max = 1.4549592
den_err = 0.00073198935
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4546985
Pold_max = 1.4549292
den_err = 0.00066104059
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4546482
Pold_max = 1.4548938
den_err = 0.00059733091
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4546012
Pold_max = 1.4548547
den_err = 0.00054009051
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4545572
Pold_max = 1.4548134
den_err = 0.00048863091
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4545162
Pold_max = 1.4547710
den_err = 0.00044233771
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4544779
Pold_max = 1.4547282
den_err = 0.00040066347
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4544422
Pold_max = 1.4546858
den_err = 0.00036312084
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4544090
Pold_max = 1.4546442
den_err = 0.00032927616
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4543780
Pold_max = 1.4546038
den_err = 0.00029874365
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4543493
Pold_max = 1.4545649
den_err = 0.00027118000
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4543226
Pold_max = 1.4545275
den_err = 0.00024627960
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4542978
Pold_max = 1.4544918
den_err = 0.00022377027
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4542748
Pold_max = 1.4544580
den_err = 0.00020340939
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4542534
Pold_max = 1.4544259
den_err = 0.00018498056
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4542337
Pold_max = 1.4543957
den_err = 0.00016829056
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4542154
Pold_max = 1.4543673
den_err = 0.00015316674
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4541985
Pold_max = 1.4543405
den_err = 0.00013945468
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4541828
Pold_max = 1.4543155
den_err = 0.00012701613
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4541683
Pold_max = 1.4542921
den_err = 0.00011572720
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4541549
Pold_max = 1.4542702
den_err = 0.00010547675
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4541426
Pold_max = 1.4542499
den_err = 9.6165034e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4541311
Pold_max = 1.4542309
den_err = 8.7702395e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4541206
Pold_max = 1.4542132
den_err = 8.0304690e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4541109
Pold_max = 1.4541968
den_err = 7.3843328e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4541019
Pold_max = 1.4541816
den_err = 6.7905518e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4540936
Pold_max = 1.4541674
den_err = 6.2448451e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4540860
Pold_max = 1.4541543
den_err = 5.7432856e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4540789
Pold_max = 1.4541422
den_err = 5.2822711e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4540724
Pold_max = 1.4541309
den_err = 4.8584964e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4540665
Pold_max = 1.4541205
den_err = 4.4689287e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4540609
Pold_max = 1.4541109
den_err = 4.1107849e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4540559
Pold_max = 1.4541020
den_err = 3.7815105e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4540512
Pold_max = 1.4540938
den_err = 3.4787609e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4540469
Pold_max = 1.4540862
den_err = 3.2003838e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4540429
Pold_max = 1.4540792
den_err = 2.9444030e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4540392
Pold_max = 1.4540727
den_err = 2.7090043e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4540359
Pold_max = 1.4540668
den_err = 2.4925215e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4540328
Pold_max = 1.4540613
den_err = 2.2934247e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4540299
Pold_max = 1.4540562
den_err = 2.1103087e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4540273
Pold_max = 1.4540515
den_err = 1.9418827e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4540249
Pold_max = 1.4540472
den_err = 1.7869611e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4540227
Pold_max = 1.4540432
den_err = 1.6444548e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4540206
Pold_max = 1.4540396
den_err = 1.5133632e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4540188
Pold_max = 1.4540362
den_err = 1.3927667e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4540170
Pold_max = 1.4540331
den_err = 1.2818206e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4540154
Pold_max = 1.4540302
den_err = 1.1797486e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4540140
Pold_max = 1.4540276
den_err = 1.0858372e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4540126
Pold_max = 1.4540251
den_err = 9.9943061e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Ground state calculations, time = 6.8810000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.7590000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.49635
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3220000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -508.79561
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3390000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.301
actual force: n=  0 MOL[i].f[n]=  0.113881641417
all forces: n= 

s=  0 force(s,n)=  (0.113881641417-0j)
s=  1 force(s,n)=  (0.0947629542684-0j)
actual force: n=  1 MOL[i].f[n]=  0.0871243025921
all forces: n= 

s=  0 force(s,n)=  (0.0871243025921-0j)
s=  1 force(s,n)=  (0.105885892133-0j)
actual force: n=  2 MOL[i].f[n]=  0.0284042769049
all forces: n= 

s=  0 force(s,n)=  (0.0284042769049-0j)
s=  1 force(s,n)=  (0.0496270046776-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0595539368071
all forces: n= 

s=  0 force(s,n)=  (-0.0595539368071-0j)
s=  1 force(s,n)=  (0.0213082084539-0j)
actual force: n=  4 MOL[i].f[n]=  0.0670594155362
all forces: n= 

s=  0 force(s,n)=  (0.0670594155362-0j)
s=  1 force(s,n)=  (0.089035096212-0j)
actual force: n=  5 MOL[i].f[n]=  0.0384643096183
all forces: n= 

s=  0 force(s,n)=  (0.0384643096183-0j)
s=  1 force(s,n)=  (0.0459243899649-0j)
actual force: n=  6 MOL[i].f[n]=  0.00104773422332
all forces: n= 

s=  0 force(s,n)=  (0.00104773422332-0j)
s=  1 force(s,n)=  (-0.0868074611455-0j)
actual force: n=  7 MOL[i].f[n]=  0.0325649020422
all forces: n= 

s=  0 force(s,n)=  (0.0325649020422-0j)
s=  1 force(s,n)=  (-0.0250227980905-0j)
actual force: n=  8 MOL[i].f[n]=  0.0372720264099
all forces: n= 

s=  0 force(s,n)=  (0.0372720264099-0j)
s=  1 force(s,n)=  (0.0591062062472-0j)
actual force: n=  9 MOL[i].f[n]=  -0.113107730352
all forces: n= 

s=  0 force(s,n)=  (-0.113107730352-0j)
s=  1 force(s,n)=  (-0.108083036064-0j)
actual force: n=  10 MOL[i].f[n]=  0.0331731709244
all forces: n= 

s=  0 force(s,n)=  (0.0331731709244-0j)
s=  1 force(s,n)=  (0.0339352132787-0j)
actual force: n=  11 MOL[i].f[n]=  0.0936613083768
all forces: n= 

s=  0 force(s,n)=  (0.0936613083768-0j)
s=  1 force(s,n)=  (0.0727182746225-0j)
actual force: n=  12 MOL[i].f[n]=  0.254847766654
all forces: n= 

s=  0 force(s,n)=  (0.254847766654-0j)
s=  1 force(s,n)=  (0.201245139762-0j)
actual force: n=  13 MOL[i].f[n]=  0.0412594553636
all forces: n= 

s=  0 force(s,n)=  (0.0412594553636-0j)
s=  1 force(s,n)=  (0.033116252728-0j)
actual force: n=  14 MOL[i].f[n]=  -0.00612911709654
all forces: n= 

s=  0 force(s,n)=  (-0.00612911709654-0j)
s=  1 force(s,n)=  (-0.0131253650193-0j)
actual force: n=  15 MOL[i].f[n]=  -0.165107681917
all forces: n= 

s=  0 force(s,n)=  (-0.165107681917-0j)
s=  1 force(s,n)=  (-0.11844356962-0j)
actual force: n=  16 MOL[i].f[n]=  -0.065357903388
all forces: n= 

s=  0 force(s,n)=  (-0.065357903388-0j)
s=  1 force(s,n)=  (-0.0700330895619-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0957324406454
all forces: n= 

s=  0 force(s,n)=  (-0.0957324406454-0j)
s=  1 force(s,n)=  (-0.103989420329-0j)
actual force: n=  18 MOL[i].f[n]=  -0.103653399587
all forces: n= 

s=  0 force(s,n)=  (-0.103653399587-0j)
s=  1 force(s,n)=  (-0.103845803631-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0934026177127
all forces: n= 

s=  0 force(s,n)=  (-0.0934026177127-0j)
s=  1 force(s,n)=  (-0.0904582632421-0j)
actual force: n=  20 MOL[i].f[n]=  0.019430289844
all forces: n= 

s=  0 force(s,n)=  (0.019430289844-0j)
s=  1 force(s,n)=  (0.0198968927301-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0353323388154
all forces: n= 

s=  0 force(s,n)=  (-0.0353323388154-0j)
s=  1 force(s,n)=  (-0.0382893558448-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0856165021512
all forces: n= 

s=  0 force(s,n)=  (-0.0856165021512-0j)
s=  1 force(s,n)=  (-0.0798021396824-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0508835640532
all forces: n= 

s=  0 force(s,n)=  (-0.0508835640532-0j)
s=  1 force(s,n)=  (-0.0520984851694-0j)
actual force: n=  24 MOL[i].f[n]=  0.0312867916682
all forces: n= 

s=  0 force(s,n)=  (0.0312867916682-0j)
s=  1 force(s,n)=  (0.0313134560127-0j)
actual force: n=  25 MOL[i].f[n]=  0.00717015040459
all forces: n= 

s=  0 force(s,n)=  (0.00717015040459-0j)
s=  1 force(s,n)=  (0.00613311293175-0j)
actual force: n=  26 MOL[i].f[n]=  0.0120605465462
all forces: n= 

s=  0 force(s,n)=  (0.0120605465462-0j)
s=  1 force(s,n)=  (0.0123717239379-0j)
actual force: n=  27 MOL[i].f[n]=  0.000537352529162
all forces: n= 

s=  0 force(s,n)=  (0.000537352529162-0j)
s=  1 force(s,n)=  (0.000995768239821-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00460447154903
all forces: n= 

s=  0 force(s,n)=  (-0.00460447154903-0j)
s=  1 force(s,n)=  (-0.005571130334-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0148596387866
all forces: n= 

s=  0 force(s,n)=  (-0.0148596387866-0j)
s=  1 force(s,n)=  (-0.0147772190598-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0222805752538
all forces: n= 

s=  0 force(s,n)=  (-0.0222805752538-0j)
s=  1 force(s,n)=  (-0.0210406749874-0j)
actual force: n=  31 MOL[i].f[n]=  0.000945289283827
all forces: n= 

s=  0 force(s,n)=  (0.000945289283827-0j)
s=  1 force(s,n)=  (-0.00120836636899-0j)
actual force: n=  32 MOL[i].f[n]=  0.012977689329
all forces: n= 

s=  0 force(s,n)=  (0.012977689329-0j)
s=  1 force(s,n)=  (0.0133486072005-0j)
actual force: n=  33 MOL[i].f[n]=  0.0337456445274
all forces: n= 

s=  0 force(s,n)=  (0.0337456445274-0j)
s=  1 force(s,n)=  (0.136800325205-0j)
actual force: n=  34 MOL[i].f[n]=  0.0895175263502
all forces: n= 

s=  0 force(s,n)=  (0.0895175263502-0j)
s=  1 force(s,n)=  (0.0906383355875-0j)
actual force: n=  35 MOL[i].f[n]=  -0.116994553513
all forces: n= 

s=  0 force(s,n)=  (-0.116994553513-0j)
s=  1 force(s,n)=  (-0.0466652090636-0j)
actual force: n=  36 MOL[i].f[n]=  0.0596779456838
all forces: n= 

s=  0 force(s,n)=  (0.0596779456838-0j)
s=  1 force(s,n)=  (0.0389642129013-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0940155848755
all forces: n= 

s=  0 force(s,n)=  (-0.0940155848755-0j)
s=  1 force(s,n)=  (-0.089033323384-0j)
actual force: n=  38 MOL[i].f[n]=  -0.00571854961579
all forces: n= 

s=  0 force(s,n)=  (-0.00571854961579-0j)
s=  1 force(s,n)=  (-0.0025491678045-0j)
actual force: n=  39 MOL[i].f[n]=  0.00921997448726
all forces: n= 

s=  0 force(s,n)=  (0.00921997448726-0j)
s=  1 force(s,n)=  (-0.0948585177784-0j)
actual force: n=  40 MOL[i].f[n]=  0.11292411913
all forces: n= 

s=  0 force(s,n)=  (0.11292411913-0j)
s=  1 force(s,n)=  (0.112532010556-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0220077229081
all forces: n= 

s=  0 force(s,n)=  (-0.0220077229081-0j)
s=  1 force(s,n)=  (-0.094283529816-0j)
actual force: n=  42 MOL[i].f[n]=  0.0411330218263
all forces: n= 

s=  0 force(s,n)=  (0.0411330218263-0j)
s=  1 force(s,n)=  (0.0580995988124-0j)
actual force: n=  43 MOL[i].f[n]=  -0.127748856495
all forces: n= 

s=  0 force(s,n)=  (-0.127748856495-0j)
s=  1 force(s,n)=  (-0.126592890986-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0118115269253
all forces: n= 

s=  0 force(s,n)=  (-0.0118115269253-0j)
s=  1 force(s,n)=  (-0.0153889086281-0j)
actual force: n=  45 MOL[i].f[n]=  -0.166506582028
all forces: n= 

s=  0 force(s,n)=  (-0.166506582028-0j)
s=  1 force(s,n)=  (-0.122307502303-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0434109778257
all forces: n= 

s=  0 force(s,n)=  (-0.0434109778257-0j)
s=  1 force(s,n)=  (-0.0172532908104-0j)
actual force: n=  47 MOL[i].f[n]=  0.0822774258479
all forces: n= 

s=  0 force(s,n)=  (0.0822774258479-0j)
s=  1 force(s,n)=  (0.0614028465545-0j)
actual force: n=  48 MOL[i].f[n]=  0.153815728106
all forces: n= 

s=  0 force(s,n)=  (0.153815728106-0j)
s=  1 force(s,n)=  (0.124823029735-0j)
actual force: n=  49 MOL[i].f[n]=  0.032618395883
all forces: n= 

s=  0 force(s,n)=  (0.032618395883-0j)
s=  1 force(s,n)=  (0.0318129406085-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0216463316357
all forces: n= 

s=  0 force(s,n)=  (-0.0216463316357-0j)
s=  1 force(s,n)=  (-0.0182807692035-0j)
actual force: n=  51 MOL[i].f[n]=  0.161457270576
all forces: n= 

s=  0 force(s,n)=  (0.161457270576-0j)
s=  1 force(s,n)=  (0.158337959206-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0199676327077
all forces: n= 

s=  0 force(s,n)=  (-0.0199676327077-0j)
s=  1 force(s,n)=  (-0.0225235459705-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0969400224503
all forces: n= 

s=  0 force(s,n)=  (-0.0969400224503-0j)
s=  1 force(s,n)=  (-0.0718261904985-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0829255083453
all forces: n= 

s=  0 force(s,n)=  (-0.0829255083453-0j)
s=  1 force(s,n)=  (-0.0753775256171-0j)
actual force: n=  55 MOL[i].f[n]=  0.0330525244479
all forces: n= 

s=  0 force(s,n)=  (0.0330525244479-0j)
s=  1 force(s,n)=  (0.0266132604948-0j)
actual force: n=  56 MOL[i].f[n]=  0.00909611322663
all forces: n= 

s=  0 force(s,n)=  (0.00909611322663-0j)
s=  1 force(s,n)=  (-0.00761180918818-0j)
actual force: n=  57 MOL[i].f[n]=  -0.027947884615
all forces: n= 

s=  0 force(s,n)=  (-0.027947884615-0j)
s=  1 force(s,n)=  (-0.024615731484-0j)
actual force: n=  58 MOL[i].f[n]=  0.000711405604468
all forces: n= 

s=  0 force(s,n)=  (0.000711405604468-0j)
s=  1 force(s,n)=  (-0.000701788088387-0j)
actual force: n=  59 MOL[i].f[n]=  0.0443556264096
all forces: n= 

s=  0 force(s,n)=  (0.0443556264096-0j)
s=  1 force(s,n)=  (0.0429491929781-0j)
actual force: n=  60 MOL[i].f[n]=  -0.203686515222
all forces: n= 

s=  0 force(s,n)=  (-0.203686515222-0j)
s=  1 force(s,n)=  (-0.17990352927-0j)
actual force: n=  61 MOL[i].f[n]=  0.019669941474
all forces: n= 

s=  0 force(s,n)=  (0.019669941474-0j)
s=  1 force(s,n)=  (0.0141157750592-0j)
actual force: n=  62 MOL[i].f[n]=  0.109075561775
all forces: n= 

s=  0 force(s,n)=  (0.109075561775-0j)
s=  1 force(s,n)=  (0.105245160773-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0519110474227
all forces: n= 

s=  0 force(s,n)=  (-0.0519110474227-0j)
s=  1 force(s,n)=  (-0.0525646922447-0j)
actual force: n=  64 MOL[i].f[n]=  0.013860630789
all forces: n= 

s=  0 force(s,n)=  (0.013860630789-0j)
s=  1 force(s,n)=  (0.0153575719891-0j)
actual force: n=  65 MOL[i].f[n]=  -0.016489315096
all forces: n= 

s=  0 force(s,n)=  (-0.016489315096-0j)
s=  1 force(s,n)=  (-0.0167830093873-0j)
actual force: n=  66 MOL[i].f[n]=  0.0264035962216
all forces: n= 

s=  0 force(s,n)=  (0.0264035962216-0j)
s=  1 force(s,n)=  (0.0138399021408-0j)
actual force: n=  67 MOL[i].f[n]=  -0.062052379836
all forces: n= 

s=  0 force(s,n)=  (-0.062052379836-0j)
s=  1 force(s,n)=  (-0.0552273784788-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0114202770912
all forces: n= 

s=  0 force(s,n)=  (-0.0114202770912-0j)
s=  1 force(s,n)=  (-0.00787817317192-0j)
actual force: n=  69 MOL[i].f[n]=  0.114302087184
all forces: n= 

s=  0 force(s,n)=  (0.114302087184-0j)
s=  1 force(s,n)=  (0.114799159422-0j)
actual force: n=  70 MOL[i].f[n]=  0.0189647359503
all forces: n= 

s=  0 force(s,n)=  (0.0189647359503-0j)
s=  1 force(s,n)=  (0.0176551252841-0j)
actual force: n=  71 MOL[i].f[n]=  0.0310202408018
all forces: n= 

s=  0 force(s,n)=  (0.0310202408018-0j)
s=  1 force(s,n)=  (0.0303901273153-0j)
actual force: n=  72 MOL[i].f[n]=  0.00122146685813
all forces: n= 

s=  0 force(s,n)=  (0.00122146685813-0j)
s=  1 force(s,n)=  (0.00129919193871-0j)
actual force: n=  73 MOL[i].f[n]=  0.0066386503277
all forces: n= 

s=  0 force(s,n)=  (0.0066386503277-0j)
s=  1 force(s,n)=  (0.00635043679099-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0202014425472
all forces: n= 

s=  0 force(s,n)=  (-0.0202014425472-0j)
s=  1 force(s,n)=  (-0.0202872948392-0j)
actual force: n=  75 MOL[i].f[n]=  0.0294351784023
all forces: n= 

s=  0 force(s,n)=  (0.0294351784023-0j)
s=  1 force(s,n)=  (0.0295484938926-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00107768956271
all forces: n= 

s=  0 force(s,n)=  (-0.00107768956271-0j)
s=  1 force(s,n)=  (0.000246981344216-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0272609127262
all forces: n= 

s=  0 force(s,n)=  (-0.0272609127262-0j)
s=  1 force(s,n)=  (-0.0274358758232-0j)
half  5.01357192243 3.84459260522 -0.0595539368071 -113.520727695
end  5.01357192243 3.24905323715 -0.0595539368071 0.172628934474
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.01357192243 3.24905323715 -0.0595539368071
n= 0 D(0,1,n)=  5.02600663154
n= 1 D(0,1,n)=  1.42563266167
n= 2 D(0,1,n)=  -19.4397092898
n= 3 D(0,1,n)=  -5.36461427606
n= 4 D(0,1,n)=  -2.62556515483
n= 5 D(0,1,n)=  2.70535881626
n= 6 D(0,1,n)=  -4.83560915788
n= 7 D(0,1,n)=  3.64256539532
n= 8 D(0,1,n)=  -0.0255426314775
n= 9 D(0,1,n)=  11.2604961209
n= 10 D(0,1,n)=  -15.4985402899
n= 11 D(0,1,n)=  7.45213470979
n= 12 D(0,1,n)=  -2.31416269719
n= 13 D(0,1,n)=  17.036998237
n= 14 D(0,1,n)=  -2.75781576488
n= 15 D(0,1,n)=  -5.15223879953
n= 16 D(0,1,n)=  -5.76969874844
n= 17 D(0,1,n)=  14.7183373765
n= 18 D(0,1,n)=  1.5226354161
n= 19 D(0,1,n)=  1.66918545558
n= 20 D(0,1,n)=  0.491174520268
n= 21 D(0,1,n)=  0.0758319231626
n= 22 D(0,1,n)=  0.963810382475
n= 23 D(0,1,n)=  1.13581915367
n= 24 D(0,1,n)=  -0.7522703756
n= 25 D(0,1,n)=  0.593474800116
n= 26 D(0,1,n)=  -1.0422763705
n= 27 D(0,1,n)=  0.516651752051
n= 28 D(0,1,n)=  -2.70435816804
n= 29 D(0,1,n)=  -3.78789792432
n= 30 D(0,1,n)=  0.601140232539
n= 31 D(0,1,n)=  -0.898119828322
n= 32 D(0,1,n)=  -1.23903297262
n= 33 D(0,1,n)=  1.64632029556
n= 34 D(0,1,n)=  0.345515189029
n= 35 D(0,1,n)=  -0.287904793725
n= 36 D(0,1,n)=  -2.34110459669
n= 37 D(0,1,n)=  -1.08360659975
n= 38 D(0,1,n)=  0.111047785434
n= 39 D(0,1,n)=  0.646567230518
n= 40 D(0,1,n)=  3.02639008136
n= 41 D(0,1,n)=  6.9812882581
n= 42 D(0,1,n)=  0.730589572916
n= 43 D(0,1,n)=  0.173486248947
n= 44 D(0,1,n)=  -0.110027514992
n= 45 D(0,1,n)=  -5.29883478695
n= 46 D(0,1,n)=  3.44407610266
n= 47 D(0,1,n)=  1.38483805732
n= 48 D(0,1,n)=  -1.54084986762
n= 49 D(0,1,n)=  -5.05193548522
n= 50 D(0,1,n)=  -2.00740141627
n= 51 D(0,1,n)=  16.6180382092
n= 52 D(0,1,n)=  -1.40923091921
n= 53 D(0,1,n)=  -18.8665990803
n= 54 D(0,1,n)=  -11.065401821
n= 55 D(0,1,n)=  2.69524467578
n= 56 D(0,1,n)=  -1.75585009877
n= 57 D(0,1,n)=  0.64535936289
n= 58 D(0,1,n)=  3.11062678781
n= 59 D(0,1,n)=  10.9408518688
n= 60 D(0,1,n)=  -2.84472588786
n= 61 D(0,1,n)=  -1.19795144563
n= 62 D(0,1,n)=  5.96023464437
n= 63 D(0,1,n)=  -5.31197634278
n= 64 D(0,1,n)=  1.56893077103
n= 65 D(0,1,n)=  -0.06374758478
n= 66 D(0,1,n)=  -1.57519228529
n= 67 D(0,1,n)=  -2.52411803237
n= 68 D(0,1,n)=  -1.4081773836
n= 69 D(0,1,n)=  8.68710186716
n= 70 D(0,1,n)=  -0.918410138576
n= 71 D(0,1,n)=  1.32321906366
n= 72 D(0,1,n)=  0.292036006853
n= 73 D(0,1,n)=  0.059213860672
n= 74 D(0,1,n)=  0.325766427882
n= 75 D(0,1,n)=  0.12820627304
n= 76 D(0,1,n)=  -0.0736158392196
n= 77 D(0,1,n)=  -0.73808785603
v=  [-0.00044772545659080369, 5.419714228955301e-06, 0.00038146636689571022, 0.00012119630984620692, -3.024147349098517e-08, -5.632906413647032e-05, -2.1588988197568643e-05, 0.00062655732411639044, -0.00082926158408109271, -3.9319456272345821e-05, -0.00055970453992630858, 0.0001431495722405977, 0.00036131721243908341, -0.00020182967475509535, -0.00020205634019891127, -0.00056371984030733648, -0.00033626147419359739, 0.00033086975218082188, -0.0029532220253494284, -0.00067294243670092384, -0.0012602690925098677, -0.00092858751857142542, -0.00088129940481438611, -0.0011309103033018734, 0.0017965629966534592, -0.0019578868119495304, 0.00056385595807151767, 0.0016059855133752309, 0.0010282563752945753, 0.00027928739443516077, 0.00084456532150784327, 0.00088607486790437048, 0.0010004875498573478, 0.00025973417306820817, 3.0698759380503489e-05, 0.00025733135855252374, -0.0018985063138515239, -0.0011193257928679733, 0.00094943436128512506, -0.0001865671736475061, 7.3896812429863318e-05, 0.00046357963635669936, 0.00018923247831404685, 0.0027603852916357947, -0.0016108329826005189, -0.00013426398963104719, -0.00021706430262658294, 0.00049243643819795152, -0.00020186970216909815, 0.00049079692035798584, -0.00035323581062355935, -0.00018146009348285374, 0.00059593708017485899, 0.00067458231287496158, 0.00083349169271612633, -6.8398580517369748e-05, 0.00053352201449752127, -0.0023605803181441535, 0.0024510728271979021, -0.0009523720750797181, -5.1515089018561718e-05, -0.001286233397618352, -0.00086519400599490424, -0.0026536508673653276, 0.0017049853978649771, -0.002246300268960162, 0.000803383207985571, 0.000330617998614053, -0.00071800597993805352, 0.000675574136477838, 0.0006569849760617992, 0.0015198310223539853, -0.00028441385658511086, -0.00073889821878840383, -0.00093443772532200362, -0.00074470070159184164, 0.0018193729023963216, -0.00061832454712005657]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999741
Pold_max = 1.9999306
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9999306
den_err = 1.9997068
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999884
Pold_max = 1.9999741
den_err = 1.9999306
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999915
Pold_max = 1.9999884
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999915
Pold_max = 1.9999915
den_err = 1.9999957
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999785
Pold_max = 1.9999998
den_err = 0.39999914
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998867
Pold_max = 1.6006216
den_err = 0.31999424
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9472654
Pold_max = 1.5115954
den_err = 0.25597590
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5263285
Pold_max = 1.4434110
den_err = 0.19342146
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4916070
Pold_max = 1.3902678
den_err = 0.13035053
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4775838
Pold_max = 1.3383234
den_err = 0.10531833
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4701646
Pold_max = 1.3682492
den_err = 0.084875149
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4650918
Pold_max = 1.3901161
den_err = 0.068304805
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4615411
Pold_max = 1.4061258
den_err = 0.054923547
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4590046
Pold_max = 1.4179190
den_err = 0.044140083
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4571563
Pold_max = 1.4266434
den_err = 0.035461024
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4557816
Pold_max = 1.4331157
den_err = 0.028481330
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4547370
Pold_max = 1.4379238
den_err = 0.022871290
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4539247
Pold_max = 1.4414954
den_err = 0.018363809
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4532779
Pold_max = 1.4441437
den_err = 0.014743144
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4527502
Pold_max = 1.4460999
den_err = 0.011835362
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4523095
Pold_max = 1.4475355
den_err = 0.0095004132
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4519331
Pold_max = 1.4485784
den_err = 0.0076256275
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4516052
Pold_max = 1.4493247
den_err = 0.0061204195
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4513145
Pold_max = 1.4498464
den_err = 0.0049119914
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4510531
Pold_max = 1.4501981
den_err = 0.0039418596
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4508152
Pold_max = 1.4504214
den_err = 0.0031630514
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4505968
Pold_max = 1.4505477
den_err = 0.0025826398
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4503949
Pold_max = 1.4506012
den_err = 0.0021378725
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4502074
Pold_max = 1.4506004
den_err = 0.0017741772
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4500325
Pold_max = 1.4505593
den_err = 0.0015224176
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4498690
Pold_max = 1.4504889
den_err = 0.0013671080
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4497160
Pold_max = 1.4503976
den_err = 0.0012278309
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4495726
Pold_max = 1.4502919
den_err = 0.0011030743
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4494382
Pold_max = 1.4501767
den_err = 0.00099140208
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4493122
Pold_max = 1.4500559
den_err = 0.00089147646
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4491941
Pold_max = 1.4499324
den_err = 0.00080206771
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4490834
Pold_max = 1.4498083
den_err = 0.00072205680
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4489797
Pold_max = 1.4496855
den_err = 0.00065043289
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4488827
Pold_max = 1.4495651
den_err = 0.00058628787
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4487919
Pold_max = 1.4494480
den_err = 0.00052880921
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4487070
Pold_max = 1.4493349
den_err = 0.00047727207
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4486276
Pold_max = 1.4492263
den_err = 0.00043103121
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4485535
Pold_max = 1.4491225
den_err = 0.00038951307
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4484842
Pold_max = 1.4490235
den_err = 0.00035220827
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4484196
Pold_max = 1.4489295
den_err = 0.00031866466
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4483594
Pold_max = 1.4488404
den_err = 0.00028848092
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4483032
Pold_max = 1.4487563
den_err = 0.00026130082
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4482508
Pold_max = 1.4486769
den_err = 0.00023680800
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4482019
Pold_max = 1.4486021
den_err = 0.00021472142
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4481565
Pold_max = 1.4485319
den_err = 0.00019479120
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4481141
Pold_max = 1.4484659
den_err = 0.00017679501
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4480747
Pold_max = 1.4484040
den_err = 0.00016053490
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4480380
Pold_max = 1.4483460
den_err = 0.00014583440
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4480038
Pold_max = 1.4482918
den_err = 0.00013253613
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4479720
Pold_max = 1.4482410
den_err = 0.00012049953
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4479425
Pold_max = 1.4481936
den_err = 0.00010959900
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4479150
Pold_max = 1.4481493
den_err = 9.9722165e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4478894
Pold_max = 1.4481079
den_err = 9.0768420e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4478656
Pold_max = 1.4480693
den_err = 8.2862577e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4478435
Pold_max = 1.4480333
den_err = 7.6170259e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4478229
Pold_max = 1.4479998
den_err = 7.0022741e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4478038
Pold_max = 1.4479685
den_err = 6.4375236e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4477860
Pold_max = 1.4479394
den_err = 5.9186682e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4477695
Pold_max = 1.4479123
den_err = 5.4419428e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4477541
Pold_max = 1.4478870
den_err = 5.0038948e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4477398
Pold_max = 1.4478635
den_err = 4.6013578e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4477266
Pold_max = 1.4478416
den_err = 4.2314274e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4477142
Pold_max = 1.4478213
den_err = 3.8914395e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4477027
Pold_max = 1.4478023
den_err = 3.5789497e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4476921
Pold_max = 1.4477847
den_err = 3.2917158e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4476821
Pold_max = 1.4477683
den_err = 3.0276797e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4476729
Pold_max = 1.4477531
den_err = 2.7849533e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4476643
Pold_max = 1.4477389
den_err = 2.5618033e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4476564
Pold_max = 1.4477257
den_err = 2.3566389e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4476490
Pold_max = 1.4477134
den_err = 2.1679999e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4476421
Pold_max = 1.4477020
den_err = 1.9945455e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4476357
Pold_max = 1.4476914
den_err = 1.8350448e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4476297
Pold_max = 1.4476815
den_err = 1.6883678e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4476242
Pold_max = 1.4476724
den_err = 1.5534763e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4476190
Pold_max = 1.4476638
den_err = 1.4294174e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4476142
Pold_max = 1.4476559
den_err = 1.3153154e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4476098
Pold_max = 1.4476485
den_err = 1.2103663e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4476056
Pold_max = 1.4476417
den_err = 1.1138314e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4476018
Pold_max = 1.4476353
den_err = 1.0250320e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4475982
Pold_max = 1.4476294
den_err = 9.4334482e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8330000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.8530000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -509.22012
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3070000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -509.51915
Resetting to ground state, time = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.2920000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.316
actual force: n=  0 MOL[i].f[n]=  0.107748659316
all forces: n= 

s=  0 force(s,n)=  (0.107748659316-0j)
s=  1 force(s,n)=  (0.0885783498713-0j)
actual force: n=  1 MOL[i].f[n]=  0.076055652847
all forces: n= 

s=  0 force(s,n)=  (0.076055652847-0j)
s=  1 force(s,n)=  (0.0955637056876-0j)
actual force: n=  2 MOL[i].f[n]=  0.0148055786457
all forces: n= 

s=  0 force(s,n)=  (0.0148055786457-0j)
s=  1 force(s,n)=  (0.0364845946585-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0682869043391
all forces: n= 

s=  0 force(s,n)=  (-0.0682869043391-0j)
s=  1 force(s,n)=  (0.0128578463055-0j)
actual force: n=  4 MOL[i].f[n]=  0.0620465335585
all forces: n= 

s=  0 force(s,n)=  (0.0620465335585-0j)
s=  1 force(s,n)=  (0.0832981580196-0j)
actual force: n=  5 MOL[i].f[n]=  0.0379328185834
all forces: n= 

s=  0 force(s,n)=  (0.0379328185834-0j)
s=  1 force(s,n)=  (0.0462275938453-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0087412004648
all forces: n= 

s=  0 force(s,n)=  (-0.0087412004648-0j)
s=  1 force(s,n)=  (-0.0968883415359-0j)
actual force: n=  7 MOL[i].f[n]=  0.0254038612034
all forces: n= 

s=  0 force(s,n)=  (0.0254038612034-0j)
s=  1 force(s,n)=  (-0.0297478743408-0j)
actual force: n=  8 MOL[i].f[n]=  0.0473362103653
all forces: n= 

s=  0 force(s,n)=  (0.0473362103653-0j)
s=  1 force(s,n)=  (0.0692099510752-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0940564568321
all forces: n= 

s=  0 force(s,n)=  (-0.0940564568321-0j)
s=  1 force(s,n)=  (-0.0885286117918-0j)
actual force: n=  10 MOL[i].f[n]=  0.038010176024
all forces: n= 

s=  0 force(s,n)=  (0.038010176024-0j)
s=  1 force(s,n)=  (0.0371776121017-0j)
actual force: n=  11 MOL[i].f[n]=  0.0864634624536
all forces: n= 

s=  0 force(s,n)=  (0.0864634624536-0j)
s=  1 force(s,n)=  (0.0640329645432-0j)
actual force: n=  12 MOL[i].f[n]=  0.250025367369
all forces: n= 

s=  0 force(s,n)=  (0.250025367369-0j)
s=  1 force(s,n)=  (0.193692004152-0j)
actual force: n=  13 MOL[i].f[n]=  0.0495601143822
all forces: n= 

s=  0 force(s,n)=  (0.0495601143822-0j)
s=  1 force(s,n)=  (0.0409524894102-0j)
actual force: n=  14 MOL[i].f[n]=  0.0178692908447
all forces: n= 

s=  0 force(s,n)=  (0.0178692908447-0j)
s=  1 force(s,n)=  (0.0109004385891-0j)
actual force: n=  15 MOL[i].f[n]=  -0.153224582636
all forces: n= 

s=  0 force(s,n)=  (-0.153224582636-0j)
s=  1 force(s,n)=  (-0.104428987805-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0602810781962
all forces: n= 

s=  0 force(s,n)=  (-0.0602810781962-0j)
s=  1 force(s,n)=  (-0.0652152337222-0j)
actual force: n=  17 MOL[i].f[n]=  -0.096933199721
all forces: n= 

s=  0 force(s,n)=  (-0.096933199721-0j)
s=  1 force(s,n)=  (-0.104777327584-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0876893131946
all forces: n= 

s=  0 force(s,n)=  (-0.0876893131946-0j)
s=  1 force(s,n)=  (-0.0880771026886-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0832479666091
all forces: n= 

s=  0 force(s,n)=  (-0.0832479666091-0j)
s=  1 force(s,n)=  (-0.0803224045997-0j)
actual force: n=  20 MOL[i].f[n]=  0.0213531359825
all forces: n= 

s=  0 force(s,n)=  (0.0213531359825-0j)
s=  1 force(s,n)=  (0.0217902572279-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0304478019473
all forces: n= 

s=  0 force(s,n)=  (-0.0304478019473-0j)
s=  1 force(s,n)=  (-0.0333531413596-0j)
actual force: n=  22 MOL[i].f[n]=  -0.074163890129
all forces: n= 

s=  0 force(s,n)=  (-0.074163890129-0j)
s=  1 force(s,n)=  (-0.068456645857-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0402362079064
all forces: n= 

s=  0 force(s,n)=  (-0.0402362079064-0j)
s=  1 force(s,n)=  (-0.0415286076653-0j)
actual force: n=  24 MOL[i].f[n]=  0.0159447843121
all forces: n= 

s=  0 force(s,n)=  (0.0159447843121-0j)
s=  1 force(s,n)=  (0.0160408691225-0j)
actual force: n=  25 MOL[i].f[n]=  0.00318292112825
all forces: n= 

s=  0 force(s,n)=  (0.00318292112825-0j)
s=  1 force(s,n)=  (0.00211314527906-0j)
actual force: n=  26 MOL[i].f[n]=  0.0103779010974
all forces: n= 

s=  0 force(s,n)=  (0.0103779010974-0j)
s=  1 force(s,n)=  (0.010747194552-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00644075453824
all forces: n= 

s=  0 force(s,n)=  (-0.00644075453824-0j)
s=  1 force(s,n)=  (-0.00600377014481-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0162322849882
all forces: n= 

s=  0 force(s,n)=  (-0.0162322849882-0j)
s=  1 force(s,n)=  (-0.0171442697577-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0321964302401
all forces: n= 

s=  0 force(s,n)=  (-0.0321964302401-0j)
s=  1 force(s,n)=  (-0.0321242113916-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0268362922092
all forces: n= 

s=  0 force(s,n)=  (-0.0268362922092-0j)
s=  1 force(s,n)=  (-0.025533605392-0j)
actual force: n=  31 MOL[i].f[n]=  0.000136282598279
all forces: n= 

s=  0 force(s,n)=  (0.000136282598279-0j)
s=  1 force(s,n)=  (-0.0019224699271-0j)
actual force: n=  32 MOL[i].f[n]=  0.0150453861261
all forces: n= 

s=  0 force(s,n)=  (0.0150453861261-0j)
s=  1 force(s,n)=  (0.0153206742678-0j)
actual force: n=  33 MOL[i].f[n]=  0.0323606813693
all forces: n= 

s=  0 force(s,n)=  (0.0323606813693-0j)
s=  1 force(s,n)=  (0.136051594116-0j)
actual force: n=  34 MOL[i].f[n]=  0.0915814752228
all forces: n= 

s=  0 force(s,n)=  (0.0915814752228-0j)
s=  1 force(s,n)=  (0.0923896152787-0j)
actual force: n=  35 MOL[i].f[n]=  -0.123695155549
all forces: n= 

s=  0 force(s,n)=  (-0.123695155549-0j)
s=  1 force(s,n)=  (-0.0516759248465-0j)
actual force: n=  36 MOL[i].f[n]=  0.0623188924268
all forces: n= 

s=  0 force(s,n)=  (0.0623188924268-0j)
s=  1 force(s,n)=  (0.0416116035762-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0922189917566
all forces: n= 

s=  0 force(s,n)=  (-0.0922189917566-0j)
s=  1 force(s,n)=  (-0.0875902572607-0j)
actual force: n=  38 MOL[i].f[n]=  -0.00773099063103
all forces: n= 

s=  0 force(s,n)=  (-0.00773099063103-0j)
s=  1 force(s,n)=  (-0.00447692867428-0j)
actual force: n=  39 MOL[i].f[n]=  7.18864803568e-05
all forces: n= 

s=  0 force(s,n)=  (7.18864803568e-05-0j)
s=  1 force(s,n)=  (-0.103981820252-0j)
actual force: n=  40 MOL[i].f[n]=  0.16064262703
all forces: n= 

s=  0 force(s,n)=  (0.16064262703-0j)
s=  1 force(s,n)=  (0.160053402164-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0106077849023
all forces: n= 

s=  0 force(s,n)=  (-0.0106077849023-0j)
s=  1 force(s,n)=  (-0.0851281139752-0j)
actual force: n=  42 MOL[i].f[n]=  0.0543589678049
all forces: n= 

s=  0 force(s,n)=  (0.0543589678049-0j)
s=  1 force(s,n)=  (0.0716551432278-0j)
actual force: n=  43 MOL[i].f[n]=  -0.178314379223
all forces: n= 

s=  0 force(s,n)=  (-0.178314379223-0j)
s=  1 force(s,n)=  (-0.176805704099-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0210574779822
all forces: n= 

s=  0 force(s,n)=  (-0.0210574779822-0j)
s=  1 force(s,n)=  (-0.0253384665472-0j)
actual force: n=  45 MOL[i].f[n]=  -0.172869875489
all forces: n= 

s=  0 force(s,n)=  (-0.172869875489-0j)
s=  1 force(s,n)=  (-0.129668384534-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0418742325526
all forces: n= 

s=  0 force(s,n)=  (-0.0418742325526-0j)
s=  1 force(s,n)=  (-0.0159692952451-0j)
actual force: n=  47 MOL[i].f[n]=  0.0760387099261
all forces: n= 

s=  0 force(s,n)=  (0.0760387099261-0j)
s=  1 force(s,n)=  (0.0570452912397-0j)
actual force: n=  48 MOL[i].f[n]=  0.156600333648
all forces: n= 

s=  0 force(s,n)=  (0.156600333648-0j)
s=  1 force(s,n)=  (0.12842476539-0j)
actual force: n=  49 MOL[i].f[n]=  0.0311975465957
all forces: n= 

s=  0 force(s,n)=  (0.0311975465957-0j)
s=  1 force(s,n)=  (0.0307433820355-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0265752392339
all forces: n= 

s=  0 force(s,n)=  (-0.0265752392339-0j)
s=  1 force(s,n)=  (-0.0236005934493-0j)
actual force: n=  51 MOL[i].f[n]=  0.152936122358
all forces: n= 

s=  0 force(s,n)=  (0.152936122358-0j)
s=  1 force(s,n)=  (0.14978816151-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0196745884479
all forces: n= 

s=  0 force(s,n)=  (-0.0196745884479-0j)
s=  1 force(s,n)=  (-0.0218062118604-0j)
actual force: n=  53 MOL[i].f[n]=  -0.140623424491
all forces: n= 

s=  0 force(s,n)=  (-0.140623424491-0j)
s=  1 force(s,n)=  (-0.116864978523-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0921676916865
all forces: n= 

s=  0 force(s,n)=  (-0.0921676916865-0j)
s=  1 force(s,n)=  (-0.0845692431844-0j)
actual force: n=  55 MOL[i].f[n]=  0.031595250653
all forces: n= 

s=  0 force(s,n)=  (0.031595250653-0j)
s=  1 force(s,n)=  (0.0248627270004-0j)
actual force: n=  56 MOL[i].f[n]=  -0.00630771710544
all forces: n= 

s=  0 force(s,n)=  (-0.00630771710544-0j)
s=  1 force(s,n)=  (-0.0224694883445-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0242174123441
all forces: n= 

s=  0 force(s,n)=  (-0.0242174123441-0j)
s=  1 force(s,n)=  (-0.0212218696211-0j)
actual force: n=  58 MOL[i].f[n]=  -3.58280685348e-05
all forces: n= 

s=  0 force(s,n)=  (-3.58280685348e-05-0j)
s=  1 force(s,n)=  (-0.00131229833468-0j)
actual force: n=  59 MOL[i].f[n]=  0.0512426146936
all forces: n= 

s=  0 force(s,n)=  (0.0512426146936-0j)
s=  1 force(s,n)=  (0.0499637440601-0j)
actual force: n=  60 MOL[i].f[n]=  -0.209027358959
all forces: n= 

s=  0 force(s,n)=  (-0.209027358959-0j)
s=  1 force(s,n)=  (-0.187003552011-0j)
actual force: n=  61 MOL[i].f[n]=  0.0248175910111
all forces: n= 

s=  0 force(s,n)=  (0.0248175910111-0j)
s=  1 force(s,n)=  (0.0188456705779-0j)
actual force: n=  62 MOL[i].f[n]=  0.14563547325
all forces: n= 

s=  0 force(s,n)=  (0.14563547325-0j)
s=  1 force(s,n)=  (0.142230895788-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0151237498549
all forces: n= 

s=  0 force(s,n)=  (-0.0151237498549-0j)
s=  1 force(s,n)=  (-0.0158527829558-0j)
actual force: n=  64 MOL[i].f[n]=  0.01067452299
all forces: n= 

s=  0 force(s,n)=  (0.01067452299-0j)
s=  1 force(s,n)=  (0.0122682573781-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00618738450719
all forces: n= 

s=  0 force(s,n)=  (-0.00618738450719-0j)
s=  1 force(s,n)=  (-0.00640205854582-0j)
actual force: n=  66 MOL[i].f[n]=  0.00143551889657
all forces: n= 

s=  0 force(s,n)=  (0.00143551889657-0j)
s=  1 force(s,n)=  (-0.00967302134347-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0591079839889
all forces: n= 

s=  0 force(s,n)=  (-0.0591079839889-0j)
s=  1 force(s,n)=  (-0.0521915216012-0j)
actual force: n=  68 MOL[i].f[n]=  0.0124905289395
all forces: n= 

s=  0 force(s,n)=  (0.0124905289395-0j)
s=  1 force(s,n)=  (0.0159100662705-0j)
actual force: n=  69 MOL[i].f[n]=  0.112602670323
all forces: n= 

s=  0 force(s,n)=  (0.112602670323-0j)
s=  1 force(s,n)=  (0.11314388849-0j)
actual force: n=  70 MOL[i].f[n]=  0.0180414755106
all forces: n= 

s=  0 force(s,n)=  (0.0180414755106-0j)
s=  1 force(s,n)=  (0.0166992678029-0j)
actual force: n=  71 MOL[i].f[n]=  0.0288301410322
all forces: n= 

s=  0 force(s,n)=  (0.0288301410322-0j)
s=  1 force(s,n)=  (0.0281689168694-0j)
actual force: n=  72 MOL[i].f[n]=  0.00204249719269
all forces: n= 

s=  0 force(s,n)=  (0.00204249719269-0j)
s=  1 force(s,n)=  (0.00211237428854-0j)
actual force: n=  73 MOL[i].f[n]=  0.00583226737136
all forces: n= 

s=  0 force(s,n)=  (0.00583226737136-0j)
s=  1 force(s,n)=  (0.00554981856573-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0166269246317
all forces: n= 

s=  0 force(s,n)=  (-0.0166269246317-0j)
s=  1 force(s,n)=  (-0.0167490658384-0j)
actual force: n=  75 MOL[i].f[n]=  0.0406830129975
all forces: n= 

s=  0 force(s,n)=  (0.0406830129975-0j)
s=  1 force(s,n)=  (0.0408276345693-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00362707416564
all forces: n= 

s=  0 force(s,n)=  (-0.00362707416564-0j)
s=  1 force(s,n)=  (-0.00203306469525-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0366433150393
all forces: n= 

s=  0 force(s,n)=  (-0.0366433150393-0j)
s=  1 force(s,n)=  (-0.0368968176015-0j)
half  5.01599584863 2.65351386908 -0.0682869043391 -113.524063866
end  5.01599584863 1.97064482569 -0.0682869043391 0.176199789999
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.01599584863 1.97064482569 -0.0682869043391
n= 0 D(0,1,n)=  -2.22182457587
n= 1 D(0,1,n)=  1.17455807307
n= 2 D(0,1,n)=  7.46145702491
n= 3 D(0,1,n)=  4.08576126262
n= 4 D(0,1,n)=  -0.709018022654
n= 5 D(0,1,n)=  -7.01641152433
n= 6 D(0,1,n)=  -7.05766266317
n= 7 D(0,1,n)=  10.6268780182
n= 8 D(0,1,n)=  8.32273738216
n= 9 D(0,1,n)=  10.0177349895
n= 10 D(0,1,n)=  -15.3437323575
n= 11 D(0,1,n)=  5.07139691314
n= 12 D(0,1,n)=  -6.37277650041
n= 13 D(0,1,n)=  8.30762635443
n= 14 D(0,1,n)=  -8.72329009386
n= 15 D(0,1,n)=  2.55956701696
n= 16 D(0,1,n)=  -3.59594718901
n= 17 D(0,1,n)=  -4.69770720452
n= 18 D(0,1,n)=  -2.44242894018
n= 19 D(0,1,n)=  -2.02340244331
n= 20 D(0,1,n)=  0.349573596548
n= 21 D(0,1,n)=  -0.276247045441
n= 22 D(0,1,n)=  0.309635880692
n= 23 D(0,1,n)=  0.953445707856
n= 24 D(0,1,n)=  -0.955554929506
n= 25 D(0,1,n)=  0.803431823516
n= 26 D(0,1,n)=  -0.546700271405
n= 27 D(0,1,n)=  2.74559511125
n= 28 D(0,1,n)=  0.338742152227
n= 29 D(0,1,n)=  -1.51894630033
n= 30 D(0,1,n)=  0.17506131835
n= 31 D(0,1,n)=  0.412693193863
n= 32 D(0,1,n)=  0.453541686179
n= 33 D(0,1,n)=  -0.060265286773
n= 34 D(0,1,n)=  -9.92483196244
n= 35 D(0,1,n)=  9.97744349761
n= 36 D(0,1,n)=  -1.92667628938
n= 37 D(0,1,n)=  2.45827100173
n= 38 D(0,1,n)=  1.21614140181
n= 39 D(0,1,n)=  -6.90170099104
n= 40 D(0,1,n)=  8.17598968626
n= 41 D(0,1,n)=  -11.7046186264
n= 42 D(0,1,n)=  -0.954165424699
n= 43 D(0,1,n)=  -0.287564413531
n= 44 D(0,1,n)=  -0.20247011339
n= 45 D(0,1,n)=  4.54130074669
n= 46 D(0,1,n)=  -8.26780549959
n= 47 D(0,1,n)=  -2.63110292858
n= 48 D(0,1,n)=  -0.472047322993
n= 49 D(0,1,n)=  -0.640875862078
n= 50 D(0,1,n)=  -4.23597671823
n= 51 D(0,1,n)=  8.3331039262
n= 52 D(0,1,n)=  5.89377435551
n= 53 D(0,1,n)=  -9.92156987896
n= 54 D(0,1,n)=  -13.5262692971
n= 55 D(0,1,n)=  6.98648939724
n= 56 D(0,1,n)=  -4.4435528163
n= 57 D(0,1,n)=  4.88905508757
n= 58 D(0,1,n)=  4.88478325775
n= 59 D(0,1,n)=  8.97846724759
n= 60 D(0,1,n)=  -1.80222729086
n= 61 D(0,1,n)=  0.427658418013
n= 62 D(0,1,n)=  7.60888431065
n= 63 D(0,1,n)=  -3.3908123115
n= 64 D(0,1,n)=  0.55388976117
n= 65 D(0,1,n)=  -0.496922102347
n= 66 D(0,1,n)=  1.50185402248
n= 67 D(0,1,n)=  -8.97252850602
n= 68 D(0,1,n)=  5.78218058492
n= 69 D(0,1,n)=  9.49442068602
n= 70 D(0,1,n)=  -1.09035762271
n= 71 D(0,1,n)=  0.984218010195
n= 72 D(0,1,n)=  -0.259008795823
n= 73 D(0,1,n)=  -0.0791983544052
n= 74 D(0,1,n)=  -0.362661357271
n= 75 D(0,1,n)=  0.276213497115
n= 76 D(0,1,n)=  -0.419159140334
n= 77 D(0,1,n)=  -0.657557427614
v=  [-0.00034929944079257059, 7.4894869986816791e-05, 0.00039499093533988634, 5.8817733927290642e-05, 5.6647893837231893e-05, -2.1678273816939417e-05, -2.9573881378676013e-05, 0.00064976318913616206, -0.00078602100346667381, -0.00012523794811125736, -0.00052498308529669551, 0.00022213203174833375, 0.00058970985244884285, -0.00015655760703643629, -0.00018573313846116155, -0.00070368710567216529, -0.00039132690510059652, 0.00024232341937542048, -0.0039077257890733864, -0.0015791018597366053, -0.0010278388462217774, -0.0012600137836098649, -0.001688578076315622, -0.0015688839911492637, 0.0019701229902627884, -0.0019232405125788378, 0.0006768200730377891, 0.0015358774896719446, 0.00085156691849959973, -7.1172801033208923e-05, 0.00055245057017846012, 0.00088755831267372663, 0.001164257536881367, 0.00028508264570713791, 0.00010243552204082674, 0.00016043960184888422, -0.0012201611973776147, -0.0021231353964757519, 0.0008652820354679209, -0.00018651086418789868, 0.00019972992420643225, 0.00045527044341085764, 0.00078093330788707037, 0.00081942190745309203, -0.001840044972708678, -0.00029217679526514183, -0.00025531548738317705, 0.00056189611697249223, -5.8818762959772486e-05, 0.00051929518876884422, -0.00037751170355149096, -4.1756330197778311e-05, 0.00057796477902794636, 0.00054612592661061566, 0.00074929854603914762, -3.9537018251358918e-05, 0.00052776005451200391, -0.0026241883952059369, 0.0024506828363881033, -0.00039459294776976396, -0.00024245695563524788, -0.0012635630774450379, -0.00073215922410585423, -0.0028182738485729112, 0.0018211782610399584, -0.002313650343724917, 0.00080469452272943374, 0.00027662416330481661, -0.00070659615816822069, 0.0019012613805986689, 0.00085336758701729681, 0.0018336489452157486, -0.00026218114444731544, -0.00067541361668348502, -0.0011154228597919581, -0.00030186351184666952, 0.0017798919689018648, -0.0010171893670861635]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999736
Pold_max = 1.9999222
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9999222
den_err = 1.9996974
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999881
Pold_max = 1.9999736
den_err = 1.9999320
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999958
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999915
Pold_max = 1.9999881
den_err = 1.9999958
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999915
Pold_max = 1.9999915
den_err = 1.9999956
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999786
Pold_max = 1.9999998
den_err = 0.39999912
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998815
Pold_max = 1.6006396
den_err = 0.31999417
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9490013
Pold_max = 1.5001779
den_err = 0.25597468
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5255010
Pold_max = 1.4321305
den_err = 0.19373577
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4909791
Pold_max = 1.3798595
den_err = 0.12995565
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4727371
Pold_max = 1.3371773
den_err = 0.10494396
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4650708
Pold_max = 1.3665950
den_err = 0.084543706
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4605024
Pold_max = 1.3878234
den_err = 0.068021838
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4572515
Pold_max = 1.4032641
den_err = 0.054686990
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4549054
Pold_max = 1.4145529
den_err = 0.043944920
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4531900
Pold_max = 1.4228328
den_err = 0.035301449
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4519193
Pold_max = 1.4289155
den_err = 0.028351700
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4509650
Pold_max = 1.4333837
den_err = 0.022766515
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4502375
Pold_max = 1.4366597
den_err = 0.018279470
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4496739
Pold_max = 1.4390515
den_err = 0.014675496
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4492293
Pold_max = 1.4407855
den_err = 0.011781274
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4488720
Pold_max = 1.4420288
den_err = 0.0094572967
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4485792
Pold_max = 1.4429053
den_err = 0.0075913571
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4483344
Pold_max = 1.4438984
den_err = 0.0060932599
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4481259
Pold_max = 1.4448346
den_err = 0.0048905324
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4479451
Pold_max = 1.4455345
den_err = 0.0039249591
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4477859
Pold_max = 1.4460528
den_err = 0.0031497874
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4476439
Pold_max = 1.4464313
den_err = 0.0025534967
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4475157
Pold_max = 1.4467022
den_err = 0.0021146919
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4473989
Pold_max = 1.4468905
den_err = 0.0017557046
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4472919
Pold_max = 1.4470156
den_err = 0.0014781372
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4471932
Pold_max = 1.4470922
den_err = 0.0013252916
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4471018
Pold_max = 1.4471322
den_err = 0.0011883485
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4470170
Pold_max = 1.4471444
den_err = 0.0010658119
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4469382
Pold_max = 1.4471359
den_err = 0.00095625705
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4468649
Pold_max = 1.4471121
den_err = 0.00085835394
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4467966
Pold_max = 1.4470773
den_err = 0.00077087827
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4467329
Pold_max = 1.4470348
den_err = 0.00069271475
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4466737
Pold_max = 1.4469872
den_err = 0.00062285525
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4466185
Pold_max = 1.4469363
den_err = 0.00056039367
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4465672
Pold_max = 1.4468838
den_err = 0.00050451919
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4465195
Pold_max = 1.4468307
den_err = 0.00045450853
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4464752
Pold_max = 1.4467780
den_err = 0.00040971801
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4464340
Pold_max = 1.4467263
den_err = 0.00036957571
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4463958
Pold_max = 1.4466761
den_err = 0.00033357403
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4463603
Pold_max = 1.4466277
den_err = 0.00030126275
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4463274
Pold_max = 1.4465813
den_err = 0.00027224261
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4462970
Pold_max = 1.4465371
den_err = 0.00024615963
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4462688
Pold_max = 1.4464952
den_err = 0.00022269981
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4462428
Pold_max = 1.4464555
den_err = 0.00020158454
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4462187
Pold_max = 1.4464182
den_err = 0.00018256648
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4461964
Pold_max = 1.4463831
den_err = 0.00016542589
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4461758
Pold_max = 1.4463502
den_err = 0.00014996740
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4461568
Pold_max = 1.4463194
den_err = 0.00013601718
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4461393
Pold_max = 1.4462907
den_err = 0.00012342043
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4461231
Pold_max = 1.4462639
den_err = 0.00011203915
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4461082
Pold_max = 1.4462390
den_err = 0.00010175025
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4460944
Pold_max = 1.4462158
den_err = 9.2443815e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4460818
Pold_max = 1.4461943
den_err = 8.4021600e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4460701
Pold_max = 1.4461743
den_err = 7.6395737e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4460593
Pold_max = 1.4461558
den_err = 6.9487556e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4460494
Pold_max = 1.4461387
den_err = 6.3836942e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4460403
Pold_max = 1.4461228
den_err = 5.8686788e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4460319
Pold_max = 1.4461081
den_err = 5.3954953e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4460242
Pold_max = 1.4460946
den_err = 4.9607197e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4460171
Pold_max = 1.4460820
den_err = 4.5612105e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4460106
Pold_max = 1.4460705
den_err = 4.1940853e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4460046
Pold_max = 1.4460598
den_err = 3.8566989e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4459991
Pold_max = 1.4460500
den_err = 3.5466244e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4459940
Pold_max = 1.4460409
den_err = 3.2616343e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4459893
Pold_max = 1.4460325
den_err = 2.9996845e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4459850
Pold_max = 1.4460248
den_err = 2.7588987e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4459811
Pold_max = 1.4460177
den_err = 2.5375547e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4459775
Pold_max = 1.4460112
den_err = 2.3340719e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4459741
Pold_max = 1.4460052
den_err = 2.1469988e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4459711
Pold_max = 1.4459996
den_err = 1.9750031e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4459683
Pold_max = 1.4459945
den_err = 1.8168616e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4459657
Pold_max = 1.4459898
den_err = 1.6714509e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4459633
Pold_max = 1.4459855
den_err = 1.5377396e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4459611
Pold_max = 1.4459816
den_err = 1.4147804e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4459592
Pold_max = 1.4459779
den_err = 1.3017033e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4459573
Pold_max = 1.4459746
den_err = 1.1977092e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4459556
Pold_max = 1.4459715
den_err = 1.1020643e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4459541
Pold_max = 1.4459686
den_err = 1.0140942e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4459527
Pold_max = 1.4459660
den_err = 9.3317950e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7390000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.6970000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.04765
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3070000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -510.34711
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3080000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.051
actual force: n=  0 MOL[i].f[n]=  0.0874909731232
all forces: n= 

s=  0 force(s,n)=  (0.0874909731232-0j)
s=  1 force(s,n)=  (0.069142852784-0j)
actual force: n=  1 MOL[i].f[n]=  0.0529798377843
all forces: n= 

s=  0 force(s,n)=  (0.0529798377843-0j)
s=  1 force(s,n)=  (0.0722888930773-0j)
actual force: n=  2 MOL[i].f[n]=  0.00240914696251
all forces: n= 

s=  0 force(s,n)=  (0.00240914696251-0j)
s=  1 force(s,n)=  (0.0234293229395-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0771572971224
all forces: n= 

s=  0 force(s,n)=  (-0.0771572971224-0j)
s=  1 force(s,n)=  (-0.000366476238391-0j)
actual force: n=  4 MOL[i].f[n]=  0.0480862930656
all forces: n= 

s=  0 force(s,n)=  (0.0480862930656-0j)
s=  1 force(s,n)=  (0.0677179877151-0j)
actual force: n=  5 MOL[i].f[n]=  0.0281973392018
all forces: n= 

s=  0 force(s,n)=  (0.0281973392018-0j)
s=  1 force(s,n)=  (0.0369015103261-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0189238041128
all forces: n= 

s=  0 force(s,n)=  (-0.0189238041128-0j)
s=  1 force(s,n)=  (-0.102826065285-0j)
actual force: n=  7 MOL[i].f[n]=  0.0164870655964
all forces: n= 

s=  0 force(s,n)=  (0.0164870655964-0j)
s=  1 force(s,n)=  (-0.0344710596368-0j)
actual force: n=  8 MOL[i].f[n]=  0.0548232501034
all forces: n= 

s=  0 force(s,n)=  (0.0548232501034-0j)
s=  1 force(s,n)=  (0.075835307588-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0685350153519
all forces: n= 

s=  0 force(s,n)=  (-0.0685350153519-0j)
s=  1 force(s,n)=  (-0.0625119389185-0j)
actual force: n=  10 MOL[i].f[n]=  0.0447388366113
all forces: n= 

s=  0 force(s,n)=  (0.0447388366113-0j)
s=  1 force(s,n)=  (0.0421590936267-0j)
actual force: n=  11 MOL[i].f[n]=  0.0761189411876
all forces: n= 

s=  0 force(s,n)=  (0.0761189411876-0j)
s=  1 force(s,n)=  (0.0524898277686-0j)
actual force: n=  12 MOL[i].f[n]=  0.235496047807
all forces: n= 

s=  0 force(s,n)=  (0.235496047807-0j)
s=  1 force(s,n)=  (0.17860538012-0j)
actual force: n=  13 MOL[i].f[n]=  0.0528795799184
all forces: n= 

s=  0 force(s,n)=  (0.0528795799184-0j)
s=  1 force(s,n)=  (0.0442484189829-0j)
actual force: n=  14 MOL[i].f[n]=  0.0392536444381
all forces: n= 

s=  0 force(s,n)=  (0.0392536444381-0j)
s=  1 force(s,n)=  (0.0328841670044-0j)
actual force: n=  15 MOL[i].f[n]=  -0.138896283576
all forces: n= 

s=  0 force(s,n)=  (-0.138896283576-0j)
s=  1 force(s,n)=  (-0.0900491366266-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0514146052443
all forces: n= 

s=  0 force(s,n)=  (-0.0514146052443-0j)
s=  1 force(s,n)=  (-0.0561914866529-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0923308044003
all forces: n= 

s=  0 force(s,n)=  (-0.0923308044003-0j)
s=  1 force(s,n)=  (-0.0992565228021-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0592515594494
all forces: n= 

s=  0 force(s,n)=  (-0.0592515594494-0j)
s=  1 force(s,n)=  (-0.0599369844127-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0626925125318
all forces: n= 

s=  0 force(s,n)=  (-0.0626925125318-0j)
s=  1 force(s,n)=  (-0.0600037089609-0j)
actual force: n=  20 MOL[i].f[n]=  0.0212730511195
all forces: n= 

s=  0 force(s,n)=  (0.0212730511195-0j)
s=  1 force(s,n)=  (0.0216753185552-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0224369655024
all forces: n= 

s=  0 force(s,n)=  (-0.0224369655024-0j)
s=  1 force(s,n)=  (-0.0251637109465-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0530134960022
all forces: n= 

s=  0 force(s,n)=  (-0.0530134960022-0j)
s=  1 force(s,n)=  (-0.0479369019419-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0215257037195
all forces: n= 

s=  0 force(s,n)=  (-0.0215257037195-0j)
s=  1 force(s,n)=  (-0.0228105727195-0j)
actual force: n=  24 MOL[i].f[n]=  -0.00268389626888
all forces: n= 

s=  0 force(s,n)=  (-0.00268389626888-0j)
s=  1 force(s,n)=  (-0.00243060986175-0j)
actual force: n=  25 MOL[i].f[n]=  -0.00269240545796
all forces: n= 

s=  0 force(s,n)=  (-0.00269240545796-0j)
s=  1 force(s,n)=  (-0.00376407075477-0j)
actual force: n=  26 MOL[i].f[n]=  0.00823390003557
all forces: n= 

s=  0 force(s,n)=  (0.00823390003557-0j)
s=  1 force(s,n)=  (0.00868560393948-0j)
actual force: n=  27 MOL[i].f[n]=  -0.011202369181
all forces: n= 

s=  0 force(s,n)=  (-0.011202369181-0j)
s=  1 force(s,n)=  (-0.0107952834569-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0241872291106
all forces: n= 

s=  0 force(s,n)=  (-0.0241872291106-0j)
s=  1 force(s,n)=  (-0.0250489305121-0j)
actual force: n=  29 MOL[i].f[n]=  -0.043498177181
all forces: n= 

s=  0 force(s,n)=  (-0.043498177181-0j)
s=  1 force(s,n)=  (-0.0434446386904-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0289006054444
all forces: n= 

s=  0 force(s,n)=  (-0.0289006054444-0j)
s=  1 force(s,n)=  (-0.0276073592352-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00103846353556
all forces: n= 

s=  0 force(s,n)=  (-0.00103846353556-0j)
s=  1 force(s,n)=  (-0.00290258977007-0j)
actual force: n=  32 MOL[i].f[n]=  0.0144182785553
all forces: n= 

s=  0 force(s,n)=  (0.0144182785553-0j)
s=  1 force(s,n)=  (0.0145826940282-0j)
actual force: n=  33 MOL[i].f[n]=  0.0376045070773
all forces: n= 

s=  0 force(s,n)=  (0.0376045070773-0j)
s=  1 force(s,n)=  (0.14064939803-0j)
actual force: n=  34 MOL[i].f[n]=  0.0812260052211
all forces: n= 

s=  0 force(s,n)=  (0.0812260052211-0j)
s=  1 force(s,n)=  (0.0827459877611-0j)
actual force: n=  35 MOL[i].f[n]=  -0.126815311451
all forces: n= 

s=  0 force(s,n)=  (-0.126815311451-0j)
s=  1 force(s,n)=  (-0.0513730378726-0j)
actual force: n=  36 MOL[i].f[n]=  0.0579841922813
all forces: n= 

s=  0 force(s,n)=  (0.0579841922813-0j)
s=  1 force(s,n)=  (0.0380780862882-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0786047238675
all forces: n= 

s=  0 force(s,n)=  (-0.0786047238675-0j)
s=  1 force(s,n)=  (-0.0756760861804-0j)
actual force: n=  38 MOL[i].f[n]=  -0.00924265153943
all forces: n= 

s=  0 force(s,n)=  (-0.00924265153943-0j)
s=  1 force(s,n)=  (-0.00612639534229-0j)
actual force: n=  39 MOL[i].f[n]=  -0.00194921489986
all forces: n= 

s=  0 force(s,n)=  (-0.00194921489986-0j)
s=  1 force(s,n)=  (-0.106464785181-0j)
actual force: n=  40 MOL[i].f[n]=  0.157209307231
all forces: n= 

s=  0 force(s,n)=  (0.157209307231-0j)
s=  1 force(s,n)=  (0.156618778873-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0076647828118
all forces: n= 

s=  0 force(s,n)=  (-0.0076647828118-0j)
s=  1 force(s,n)=  (-0.083814258881-0j)
actual force: n=  42 MOL[i].f[n]=  0.0552914283703
all forces: n= 

s=  0 force(s,n)=  (0.0552914283703-0j)
s=  1 force(s,n)=  (0.0730366759723-0j)
actual force: n=  43 MOL[i].f[n]=  -0.17574397119
all forces: n= 

s=  0 force(s,n)=  (-0.17574397119-0j)
s=  1 force(s,n)=  (-0.1745496216-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0208863991351
all forces: n= 

s=  0 force(s,n)=  (-0.0208863991351-0j)
s=  1 force(s,n)=  (-0.0266399522536-0j)
actual force: n=  45 MOL[i].f[n]=  -0.170409497184
all forces: n= 

s=  0 force(s,n)=  (-0.170409497184-0j)
s=  1 force(s,n)=  (-0.125843678846-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0402364236773
all forces: n= 

s=  0 force(s,n)=  (-0.0402364236773-0j)
s=  1 force(s,n)=  (-0.0123537298056-0j)
actual force: n=  47 MOL[i].f[n]=  0.064839054713
all forces: n= 

s=  0 force(s,n)=  (0.064839054713-0j)
s=  1 force(s,n)=  (0.0461330828507-0j)
actual force: n=  48 MOL[i].f[n]=  0.152408706376
all forces: n= 

s=  0 force(s,n)=  (0.152408706376-0j)
s=  1 force(s,n)=  (0.121624776776-0j)
actual force: n=  49 MOL[i].f[n]=  0.0296333666586
all forces: n= 

s=  0 force(s,n)=  (0.0296333666586-0j)
s=  1 force(s,n)=  (0.0285053105422-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0239375261362
all forces: n= 

s=  0 force(s,n)=  (-0.0239375261362-0j)
s=  1 force(s,n)=  (-0.0214103067647-0j)
actual force: n=  51 MOL[i].f[n]=  0.128461797253
all forces: n= 

s=  0 force(s,n)=  (0.128461797253-0j)
s=  1 force(s,n)=  (0.125294476974-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0181829989698
all forces: n= 

s=  0 force(s,n)=  (-0.0181829989698-0j)
s=  1 force(s,n)=  (-0.019937857399-0j)
actual force: n=  53 MOL[i].f[n]=  -0.17323193902
all forces: n= 

s=  0 force(s,n)=  (-0.17323193902-0j)
s=  1 force(s,n)=  (-0.148475849832-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0883523440427
all forces: n= 

s=  0 force(s,n)=  (-0.0883523440427-0j)
s=  1 force(s,n)=  (-0.0806238494856-0j)
actual force: n=  55 MOL[i].f[n]=  0.0310713523522
all forces: n= 

s=  0 force(s,n)=  (0.0310713523522-0j)
s=  1 force(s,n)=  (0.0229598919059-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0231710310166
all forces: n= 

s=  0 force(s,n)=  (-0.0231710310166-0j)
s=  1 force(s,n)=  (-0.0407948807824-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0204757511964
all forces: n= 

s=  0 force(s,n)=  (-0.0204757511964-0j)
s=  1 force(s,n)=  (-0.0178852491914-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00175111101128
all forces: n= 

s=  0 force(s,n)=  (-0.00175111101128-0j)
s=  1 force(s,n)=  (-0.00288726103603-0j)
actual force: n=  59 MOL[i].f[n]=  0.0525329838691
all forces: n= 

s=  0 force(s,n)=  (0.0525329838691-0j)
s=  1 force(s,n)=  (0.0513919077793-0j)
actual force: n=  60 MOL[i].f[n]=  -0.205209987342
all forces: n= 

s=  0 force(s,n)=  (-0.205209987342-0j)
s=  1 force(s,n)=  (-0.181641150714-0j)
actual force: n=  61 MOL[i].f[n]=  0.0283683739225
all forces: n= 

s=  0 force(s,n)=  (0.0283683739225-0j)
s=  1 force(s,n)=  (0.0215163457432-0j)
actual force: n=  62 MOL[i].f[n]=  0.169785019541
all forces: n= 

s=  0 force(s,n)=  (0.169785019541-0j)
s=  1 force(s,n)=  (0.166665332652-0j)
actual force: n=  63 MOL[i].f[n]=  0.0311800327071
all forces: n= 

s=  0 force(s,n)=  (0.0311800327071-0j)
s=  1 force(s,n)=  (0.0304956187867-0j)
actual force: n=  64 MOL[i].f[n]=  0.00749333222878
all forces: n= 

s=  0 force(s,n)=  (0.00749333222878-0j)
s=  1 force(s,n)=  (0.00907202350541-0j)
actual force: n=  65 MOL[i].f[n]=  0.00418078343169
all forces: n= 

s=  0 force(s,n)=  (0.00418078343169-0j)
s=  1 force(s,n)=  (0.00409848931211-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0205390560251
all forces: n= 

s=  0 force(s,n)=  (-0.0205390560251-0j)
s=  1 force(s,n)=  (-0.0325684398728-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0551791900402
all forces: n= 

s=  0 force(s,n)=  (-0.0551791900402-0j)
s=  1 force(s,n)=  (-0.0465864197006-0j)
actual force: n=  68 MOL[i].f[n]=  0.0319157359493
all forces: n= 

s=  0 force(s,n)=  (0.0319157359493-0j)
s=  1 force(s,n)=  (0.0361095455854-0j)
actual force: n=  69 MOL[i].f[n]=  0.0988562954713
all forces: n= 

s=  0 force(s,n)=  (0.0988562954713-0j)
s=  1 force(s,n)=  (0.0993999122963-0j)
actual force: n=  70 MOL[i].f[n]=  0.0153096074591
all forces: n= 

s=  0 force(s,n)=  (0.0153096074591-0j)
s=  1 force(s,n)=  (0.013875214479-0j)
actual force: n=  71 MOL[i].f[n]=  0.0243496111706
all forces: n= 

s=  0 force(s,n)=  (0.0243496111706-0j)
s=  1 force(s,n)=  (0.0236466488772-0j)
actual force: n=  72 MOL[i].f[n]=  0.00349928615556
all forces: n= 

s=  0 force(s,n)=  (0.00349928615556-0j)
s=  1 force(s,n)=  (0.00362141996867-0j)
actual force: n=  73 MOL[i].f[n]=  0.00507351198567
all forces: n= 

s=  0 force(s,n)=  (0.00507351198567-0j)
s=  1 force(s,n)=  (0.004680043556-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00972074795576
all forces: n= 

s=  0 force(s,n)=  (-0.00972074795576-0j)
s=  1 force(s,n)=  (-0.00982673797458-0j)
actual force: n=  75 MOL[i].f[n]=  0.0466503800766
all forces: n= 

s=  0 force(s,n)=  (0.0466503800766-0j)
s=  1 force(s,n)=  (0.0467661202761-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00581933939653
all forces: n= 

s=  0 force(s,n)=  (-0.00581933939653-0j)
s=  1 force(s,n)=  (-0.00407826581644-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0403056659121
all forces: n= 

s=  0 force(s,n)=  (-0.0403056659121-0j)
s=  1 force(s,n)=  (-0.0405556052914-0j)
half  5.01717220331 1.2877757823 -0.0771572971224 -113.542801413
end  5.01717220331 0.516202811076 -0.0771572971224 0.194373343068
Hopping probability matrix = 

     -1.7670500      2.7670500
     0.11568694     0.88431306
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.01717220331 2.44346409424 -0.0771572971224
n= 0 D(0,1,n)=  -3.17146906206
n= 1 D(0,1,n)=  0.985204555512
n= 2 D(0,1,n)=  6.02555973203
n= 3 D(0,1,n)=  11.9151584759
n= 4 D(0,1,n)=  3.20390631529
n= 5 D(0,1,n)=  1.42735733396
n= 6 D(0,1,n)=  -4.8955947453
n= 7 D(0,1,n)=  -3.33791663956
n= 8 D(0,1,n)=  -3.1401223118
n= 9 D(0,1,n)=  -0.0705343690943
n= 10 D(0,1,n)=  -9.23045507498
n= 11 D(0,1,n)=  2.77060006566
n= 12 D(0,1,n)=  5.28179433436
n= 13 D(0,1,n)=  3.99005349297
n= 14 D(0,1,n)=  -5.1301108779
n= 15 D(0,1,n)=  -8.12864002564
n= 16 D(0,1,n)=  -3.96983398717
n= 17 D(0,1,n)=  -2.50622124178
n= 18 D(0,1,n)=  3.77261050798
n= 19 D(0,1,n)=  3.05958619237
n= 20 D(0,1,n)=  -2.73740399444
n= 21 D(0,1,n)=  0.933219997087
n= 22 D(0,1,n)=  0.857898966318
n= 23 D(0,1,n)=  0.765130500078
n= 24 D(0,1,n)=  2.10448701339
n= 25 D(0,1,n)=  -0.440203673123
n= 26 D(0,1,n)=  1.08749707775
n= 27 D(0,1,n)=  -4.08805665676
n= 28 D(0,1,n)=  -0.338197081522
n= 29 D(0,1,n)=  0.458159144734
n= 30 D(0,1,n)=  -0.209887737147
n= 31 D(0,1,n)=  -0.0333850869666
n= 32 D(0,1,n)=  -0.368737853496
n= 33 D(0,1,n)=  0.97536907626
n= 34 D(0,1,n)=  -0.929878027316
n= 35 D(0,1,n)=  -4.4739569563
n= 36 D(0,1,n)=  -7.37678343376
n= 37 D(0,1,n)=  11.8517398479
n= 38 D(0,1,n)=  0.915818264219
n= 39 D(0,1,n)=  -5.95490312009
n= 40 D(0,1,n)=  -9.24746393667
n= 41 D(0,1,n)=  2.24730783653
n= 42 D(0,1,n)=  0.868463261374
n= 43 D(0,1,n)=  -0.0904656878385
n= 44 D(0,1,n)=  0.00196960586949
n= 45 D(0,1,n)=  6.1697016357
n= 46 D(0,1,n)=  6.21610411351
n= 47 D(0,1,n)=  1.55981831192
n= 48 D(0,1,n)=  2.86803116755
n= 49 D(0,1,n)=  6.44623894574
n= 50 D(0,1,n)=  -1.13727941053
n= 51 D(0,1,n)=  5.57056409107
n= 52 D(0,1,n)=  -3.54097614826
n= 53 D(0,1,n)=  -7.55795530366
n= 54 D(0,1,n)=  -15.4709733732
n= 55 D(0,1,n)=  5.7003862875
n= 56 D(0,1,n)=  -0.0582769453723
n= 57 D(0,1,n)=  0.292484331557
n= 58 D(0,1,n)=  -2.27916112464
n= 59 D(0,1,n)=  2.02469810318
n= 60 D(0,1,n)=  -0.866862734303
n= 61 D(0,1,n)=  1.82857845989
n= 62 D(0,1,n)=  5.15582040517
n= 63 D(0,1,n)=  -2.34887361158
n= 64 D(0,1,n)=  -0.189447741704
n= 65 D(0,1,n)=  -0.290287880643
n= 66 D(0,1,n)=  1.00069942459
n= 67 D(0,1,n)=  -8.77801479309
n= 68 D(0,1,n)=  2.56957574186
n= 69 D(0,1,n)=  10.840041648
n= 70 D(0,1,n)=  -1.21525568544
n= 71 D(0,1,n)=  1.46099682001
n= 72 D(0,1,n)=  -0.296677446871
n= 73 D(0,1,n)=  -0.0684302176805
n= 74 D(0,1,n)=  -0.403947562149
n= 75 D(0,1,n)=  0.286631351046
n= 76 D(0,1,n)=  -0.45061227109
n= 77 D(0,1,n)=  -0.666008604898
v=  [-0.00029280821114496136, 0.0001305691676336121, 0.00044170662005300361, 7.6361777089439193e-05, 0.00012424313296850899, 1.4624248566730762e-05, -8.3027506100756074e-05, 0.00064016425706493773, -0.00075913943570719963, -0.00018836425417729683, -0.0005523069116056058, 0.00031213334125531776, 0.00084385055282091604, -7.8775992853883273e-05, -0.00018777548447133045, -0.00089061767966533282, -0.00046762092184762522, 0.00013946608104068332, -0.0042205714352333244, -0.0019921716275274138, -0.0010372601353996604, -0.0014220881361387474, -0.0021901105914735684, -0.0017358364961020259, 0.0021261713150668368, -0.0019912996332073609, 0.00086218140400950744, 0.0010540582005107491, 0.00055851514106114984, -0.0005043204563734598, 0.0002193887499553051, 0.00087331560689109028, 0.001288740598644393, 0.00032071760277017209, 0.00016016997853625394, 3.2761386949596253e-05, -0.00123839434122762, -0.0019354176143384272, 0.00084529671794184437, -0.00022576186877906656, 0.00026429122490243461, 0.00046350317526694878, 0.0014592367967938454, -0.0011015263186237509, -0.0020672213698435808, -0.00040226224143187934, -0.00024614790440667824, 0.00063264861656127001, 0.00010159134976621822, 0.00059398744436082226, -0.00040777997447828288, 0.00011674429312839994, 0.00053519536902299459, 0.00033204653444540645, 0.00055429584146265444, 3.0958675379796465e-05, 0.00050616329830448865, -0.0028213202011683944, 0.0022309822212775231, 0.00035547064051107, -0.00043631585305525198, -0.0012241402203370668, -0.00053897475051269789, -0.0026856538115827594, 0.0018860661508505855, -0.0022936969420805425, 0.00079332540918824394, 0.00016136992050898812, -0.0006584586043096466, 0.0039315916109838546, 0.00091303195939426273, 0.0022273108382753646, -0.00025020837192498042, -0.00062621218069368908, -0.001256794229839572, 0.00023116164894735724, 0.0016768796808321917, -0.0015145493393962743]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999728
Pold_max = 1.9999100
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9999100
den_err = 1.9996848
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999877
Pold_max = 1.9999728
den_err = 1.9999328
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999958
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999916
Pold_max = 1.9999877
den_err = 1.9999958
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999955
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999917
Pold_max = 1.9999916
den_err = 1.9999955
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999791
Pold_max = 1.9999998
den_err = 0.39999910
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998755
Pold_max = 1.6006538
den_err = 0.31999421
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9502457
Pold_max = 1.4895783
den_err = 0.25597326
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5219670
Pold_max = 1.4211371
den_err = 0.19391571
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4880748
Pold_max = 1.3695223
den_err = 0.12939021
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4772206
Pold_max = 1.3356717
den_err = 0.10445130
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4707723
Pold_max = 1.3644047
den_err = 0.084125728
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4662531
Pold_max = 1.3850313
den_err = 0.067674331
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4630339
Pold_max = 1.3999317
den_err = 0.054401929
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4607094
Pold_max = 1.4107378
den_err = 0.043713217
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4590099
Pold_max = 1.4185907
den_err = 0.035114362
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4577515
Pold_max = 1.4260631
den_err = 0.028201414
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4568072
Pold_max = 1.4326524
den_err = 0.022646308
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4560883
Pold_max = 1.4376722
den_err = 0.018183688
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4555321
Pold_max = 1.4414992
den_err = 0.014599449
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4550942
Pold_max = 1.4444171
den_err = 0.011721109
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4547429
Pold_max = 1.4466401
den_err = 0.0094098695
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4544553
Pold_max = 1.4483309
den_err = 0.0075541146
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4542154
Pold_max = 1.4496133
den_err = 0.0060641377
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4540112
Pold_max = 1.4505817
den_err = 0.0048678664
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4538343
Pold_max = 1.4513084
den_err = 0.0039074121
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4536786
Pold_max = 1.4518490
den_err = 0.0031362874
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4535397
Pold_max = 1.4522461
den_err = 0.0025171664
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4534143
Pold_max = 1.4525326
den_err = 0.0020635778
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4533001
Pold_max = 1.4527340
den_err = 0.0017150780
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4531952
Pold_max = 1.4528701
den_err = 0.0014292221
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4530985
Pold_max = 1.4529561
den_err = 0.0012085278
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4530089
Pold_max = 1.4530039
den_err = 0.0010813024
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4529257
Pold_max = 1.4530228
den_err = 0.00096750296
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4528482
Pold_max = 1.4530200
den_err = 0.00086584043
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4527761
Pold_max = 1.4530012
den_err = 0.00077509592
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4527089
Pold_max = 1.4529706
den_err = 0.00069413695
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4526462
Pold_max = 1.4529317
den_err = 0.00062192445
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4525878
Pold_max = 1.4528871
den_err = 0.00055751399
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4525334
Pold_max = 1.4528389
den_err = 0.00050005314
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4524828
Pold_max = 1.4527887
den_err = 0.00044877665
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4524356
Pold_max = 1.4527377
den_err = 0.00040300024
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4523918
Pold_max = 1.4526867
den_err = 0.00036211393
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4523511
Pold_max = 1.4526365
den_err = 0.00032557517
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4523133
Pold_max = 1.4525875
den_err = 0.00029290214
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4522782
Pold_max = 1.4525402
den_err = 0.00026366744
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4522456
Pold_max = 1.4524948
den_err = 0.00023749222
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4522155
Pold_max = 1.4524515
den_err = 0.00021404076
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4521876
Pold_max = 1.4524103
den_err = 0.00019301560
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4521617
Pold_max = 1.4523714
den_err = 0.00017415315
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4521378
Pold_max = 1.4523346
den_err = 0.00015721976
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4521157
Pold_max = 1.4523000
den_err = 0.00014200824
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4520953
Pold_max = 1.4522676
den_err = 0.00012833476
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4520764
Pold_max = 1.4522372
den_err = 0.00011603610
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4520590
Pold_max = 1.4522088
den_err = 0.00010496726
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4520430
Pold_max = 1.4521823
den_err = 9.4999329e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4520281
Pold_max = 1.4521577
den_err = 8.6017605e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4520145
Pold_max = 1.4521347
den_err = 7.7919954e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4520019
Pold_max = 1.4521134
den_err = 7.0615361e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4519903
Pold_max = 1.4520936
den_err = 6.4022657e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4519796
Pold_max = 1.4520753
den_err = 5.8069391e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4519697
Pold_max = 1.4520583
den_err = 5.2690851e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4519607
Pold_max = 1.4520425
den_err = 4.7829190e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4519523
Pold_max = 1.4520280
den_err = 4.3432658e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4519446
Pold_max = 1.4520145
den_err = 3.9454929e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4519376
Pold_max = 1.4520021
den_err = 3.5854498e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4519311
Pold_max = 1.4519906
den_err = 3.2594162e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4519251
Pold_max = 1.4519800
den_err = 2.9640543e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4519196
Pold_max = 1.4519702
den_err = 2.7125312e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4519145
Pold_max = 1.4519612
den_err = 2.5394486e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4519099
Pold_max = 1.4519529
den_err = 2.3768032e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4519056
Pold_max = 1.4519452
den_err = 2.2240566e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4519017
Pold_max = 1.4519381
den_err = 2.0806835e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4518981
Pold_max = 1.4519316
den_err = 1.9461735e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4518947
Pold_max = 1.4519256
den_err = 1.8200338e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4518917
Pold_max = 1.4519201
den_err = 1.7017901e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4518889
Pold_max = 1.4519150
den_err = 1.5909879e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4518863
Pold_max = 1.4519104
den_err = 1.4871923e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4518839
Pold_max = 1.4519061
den_err = 1.3899892e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4518818
Pold_max = 1.4519021
den_err = 1.2989842e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4518798
Pold_max = 1.4518985
den_err = 1.2138031e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4518779
Pold_max = 1.4518951
den_err = 1.1340912e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4518763
Pold_max = 1.4518921
den_err = 1.0595126e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4518747
Pold_max = 1.4518892
den_err = 9.8975004e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8020000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7290000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.88723
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.2910000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.18592
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.129
actual force: n=  0 MOL[i].f[n]=  0.0552033614395
all forces: n= 

s=  0 force(s,n)=  (0.0552033614395-0j)
s=  1 force(s,n)=  (0.0382713779996-0j)
actual force: n=  1 MOL[i].f[n]=  0.0185095319831
all forces: n= 

s=  0 force(s,n)=  (0.0185095319831-0j)
s=  1 force(s,n)=  (0.0367864707227-0j)
actual force: n=  2 MOL[i].f[n]=  -0.00943064613461
all forces: n= 

s=  0 force(s,n)=  (-0.00943064613461-0j)
s=  1 force(s,n)=  (0.0104570564701-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0879314129932
all forces: n= 

s=  0 force(s,n)=  (-0.0879314129932-0j)
s=  1 force(s,n)=  (-0.0197027762226-0j)
actual force: n=  4 MOL[i].f[n]=  0.0249590230587
all forces: n= 

s=  0 force(s,n)=  (0.0249590230587-0j)
s=  1 force(s,n)=  (0.0420191997727-0j)
actual force: n=  5 MOL[i].f[n]=  0.010224723569
all forces: n= 

s=  0 force(s,n)=  (0.010224723569-0j)
s=  1 force(s,n)=  (0.0184455198178-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0274976437705
all forces: n= 

s=  0 force(s,n)=  (-0.0274976437705-0j)
s=  1 force(s,n)=  (-0.103347480558-0j)
actual force: n=  7 MOL[i].f[n]=  0.00694213250575
all forces: n= 

s=  0 force(s,n)=  (0.00694213250575-0j)
s=  1 force(s,n)=  (-0.0381548863517-0j)
actual force: n=  8 MOL[i].f[n]=  0.0597439934545
all forces: n= 

s=  0 force(s,n)=  (0.0597439934545-0j)
s=  1 force(s,n)=  (0.0805952836398-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0370368295832
all forces: n= 

s=  0 force(s,n)=  (-0.0370368295832-0j)
s=  1 force(s,n)=  (-0.0305042606301-0j)
actual force: n=  10 MOL[i].f[n]=  0.0541617447167
all forces: n= 

s=  0 force(s,n)=  (0.0541617447167-0j)
s=  1 force(s,n)=  (0.0494760020599-0j)
actual force: n=  11 MOL[i].f[n]=  0.0635772870941
all forces: n= 

s=  0 force(s,n)=  (0.0635772870941-0j)
s=  1 force(s,n)=  (0.0379260914817-0j)
actual force: n=  12 MOL[i].f[n]=  0.208427267271
all forces: n= 

s=  0 force(s,n)=  (0.208427267271-0j)
s=  1 force(s,n)=  (0.153314425983-0j)
actual force: n=  13 MOL[i].f[n]=  0.0480807786164
all forces: n= 

s=  0 force(s,n)=  (0.0480807786164-0j)
s=  1 force(s,n)=  (0.0401708322156-0j)
actual force: n=  14 MOL[i].f[n]=  0.0531616580431
all forces: n= 

s=  0 force(s,n)=  (0.0531616580431-0j)
s=  1 force(s,n)=  (0.0483838812139-0j)
actual force: n=  15 MOL[i].f[n]=  -0.120145343598
all forces: n= 

s=  0 force(s,n)=  (-0.120145343598-0j)
s=  1 force(s,n)=  (-0.0737306910238-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0379458246918
all forces: n= 

s=  0 force(s,n)=  (-0.0379458246918-0j)
s=  1 force(s,n)=  (-0.0425443669994-0j)
actual force: n=  17 MOL[i].f[n]=  -0.082051500237
all forces: n= 

s=  0 force(s,n)=  (-0.082051500237-0j)
s=  1 force(s,n)=  (-0.0880575253909-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0204686652242
all forces: n= 

s=  0 force(s,n)=  (-0.0204686652242-0j)
s=  1 force(s,n)=  (-0.0214653614852-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0329411417253
all forces: n= 

s=  0 force(s,n)=  (-0.0329411417253-0j)
s=  1 force(s,n)=  (-0.0305617720471-0j)
actual force: n=  20 MOL[i].f[n]=  0.018882725101
all forces: n= 

s=  0 force(s,n)=  (0.018882725101-0j)
s=  1 force(s,n)=  (0.0192249546702-0j)
actual force: n=  21 MOL[i].f[n]=  -0.011789951451
all forces: n= 

s=  0 force(s,n)=  (-0.011789951451-0j)
s=  1 force(s,n)=  (-0.0142190487212-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0228155029219
all forces: n= 

s=  0 force(s,n)=  (-0.0228155029219-0j)
s=  1 force(s,n)=  (-0.0187757817937-0j)
actual force: n=  23 MOL[i].f[n]=  0.00469306069289
all forces: n= 

s=  0 force(s,n)=  (0.00469306069289-0j)
s=  1 force(s,n)=  (0.00355556962484-0j)
actual force: n=  24 MOL[i].f[n]=  -0.024260841439
all forces: n= 

s=  0 force(s,n)=  (-0.024260841439-0j)
s=  1 force(s,n)=  (-0.0237812254181-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0106822925229
all forces: n= 

s=  0 force(s,n)=  (-0.0106822925229-0j)
s=  1 force(s,n)=  (-0.0117390966363-0j)
actual force: n=  26 MOL[i].f[n]=  0.00557801883826
all forces: n= 

s=  0 force(s,n)=  (0.00557801883826-0j)
s=  1 force(s,n)=  (0.00612095925861-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0123174105527
all forces: n= 

s=  0 force(s,n)=  (-0.0123174105527-0j)
s=  1 force(s,n)=  (-0.0119425812029-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0261068834581
all forces: n= 

s=  0 force(s,n)=  (-0.0261068834581-0j)
s=  1 force(s,n)=  (-0.026925753645-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0444867073324
all forces: n= 

s=  0 force(s,n)=  (-0.0444867073324-0j)
s=  1 force(s,n)=  (-0.0444622137283-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0286016568893
all forces: n= 

s=  0 force(s,n)=  (-0.0286016568893-0j)
s=  1 force(s,n)=  (-0.0273771672012-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00241717868398
all forces: n= 

s=  0 force(s,n)=  (-0.00241717868398-0j)
s=  1 force(s,n)=  (-0.00405698286993-0j)
actual force: n=  32 MOL[i].f[n]=  0.0114962740049
all forces: n= 

s=  0 force(s,n)=  (0.0114962740049-0j)
s=  1 force(s,n)=  (0.0115735582096-0j)
actual force: n=  33 MOL[i].f[n]=  0.0433092055655
all forces: n= 

s=  0 force(s,n)=  (0.0433092055655-0j)
s=  1 force(s,n)=  (0.145959244964-0j)
actual force: n=  34 MOL[i].f[n]=  0.0700598695151
all forces: n= 

s=  0 force(s,n)=  (0.0700598695151-0j)
s=  1 force(s,n)=  (0.0721381697106-0j)
actual force: n=  35 MOL[i].f[n]=  -0.124007431545
all forces: n= 

s=  0 force(s,n)=  (-0.124007431545-0j)
s=  1 force(s,n)=  (-0.0448949897273-0j)
actual force: n=  36 MOL[i].f[n]=  0.0538616421886
all forces: n= 

s=  0 force(s,n)=  (0.0538616421886-0j)
s=  1 force(s,n)=  (0.0347241264847-0j)
actual force: n=  37 MOL[i].f[n]=  -0.066615841512
all forces: n= 

s=  0 force(s,n)=  (-0.066615841512-0j)
s=  1 force(s,n)=  (-0.065428217505-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0107363748165
all forces: n= 

s=  0 force(s,n)=  (-0.0107363748165-0j)
s=  1 force(s,n)=  (-0.00772884181733-0j)
actual force: n=  39 MOL[i].f[n]=  0.00509620225733
all forces: n= 

s=  0 force(s,n)=  (0.00509620225733-0j)
s=  1 force(s,n)=  (-0.100579842735-0j)
actual force: n=  40 MOL[i].f[n]=  0.106799907451
all forces: n= 

s=  0 force(s,n)=  (0.106799907451-0j)
s=  1 force(s,n)=  (0.10671890316-0j)
actual force: n=  41 MOL[i].f[n]=  -0.019294275952
all forces: n= 

s=  0 force(s,n)=  (-0.019294275952-0j)
s=  1 force(s,n)=  (-0.0959677385616-0j)
actual force: n=  42 MOL[i].f[n]=  0.0427568371741
all forces: n= 

s=  0 force(s,n)=  (0.0427568371741-0j)
s=  1 force(s,n)=  (0.0609789907597-0j)
actual force: n=  43 MOL[i].f[n]=  -0.123035788446
all forces: n= 

s=  0 force(s,n)=  (-0.123035788446-0j)
s=  1 force(s,n)=  (-0.122825336506-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00848974197582
all forces: n= 

s=  0 force(s,n)=  (-0.00848974197582-0j)
s=  1 force(s,n)=  (-0.0163581898652-0j)
actual force: n=  45 MOL[i].f[n]=  -0.161244442761
all forces: n= 

s=  0 force(s,n)=  (-0.161244442761-0j)
s=  1 force(s,n)=  (-0.113116503597-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0386206904495
all forces: n= 

s=  0 force(s,n)=  (-0.0386206904495-0j)
s=  1 force(s,n)=  (-0.007400370105-0j)
actual force: n=  47 MOL[i].f[n]=  0.0487627942683
all forces: n= 

s=  0 force(s,n)=  (0.0487627942683-0j)
s=  1 force(s,n)=  (0.0291256458374-0j)
actual force: n=  48 MOL[i].f[n]=  0.141195966587
all forces: n= 

s=  0 force(s,n)=  (0.141195966587-0j)
s=  1 force(s,n)=  (0.105297446751-0j)
actual force: n=  49 MOL[i].f[n]=  0.0277097055398
all forces: n= 

s=  0 force(s,n)=  (0.0277097055398-0j)
s=  1 force(s,n)=  (0.0252136742253-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0107400623013
all forces: n= 

s=  0 force(s,n)=  (-0.0107400623013-0j)
s=  1 force(s,n)=  (-0.00892191389485-0j)
actual force: n=  51 MOL[i].f[n]=  0.0873614782069
all forces: n= 

s=  0 force(s,n)=  (0.0873614782069-0j)
s=  1 force(s,n)=  (0.0842271104515-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0164477594093
all forces: n= 

s=  0 force(s,n)=  (-0.0164477594093-0j)
s=  1 force(s,n)=  (-0.0177632841798-0j)
actual force: n=  53 MOL[i].f[n]=  -0.187971082988
all forces: n= 

s=  0 force(s,n)=  (-0.187971082988-0j)
s=  1 force(s,n)=  (-0.160555902967-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0578609636835
all forces: n= 

s=  0 force(s,n)=  (-0.0578609636835-0j)
s=  1 force(s,n)=  (-0.0500529920583-0j)
actual force: n=  55 MOL[i].f[n]=  0.0326626008396
all forces: n= 

s=  0 force(s,n)=  (0.0326626008396-0j)
s=  1 force(s,n)=  (0.0224936379201-0j)
actual force: n=  56 MOL[i].f[n]=  -0.040502225915
all forces: n= 

s=  0 force(s,n)=  (-0.040502225915-0j)
s=  1 force(s,n)=  (-0.0607760401741-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0172967811168
all forces: n= 

s=  0 force(s,n)=  (-0.0172967811168-0j)
s=  1 force(s,n)=  (-0.0151404354146-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00411173071991
all forces: n= 

s=  0 force(s,n)=  (-0.00411173071991-0j)
s=  1 force(s,n)=  (-0.0050902599673-0j)
actual force: n=  59 MOL[i].f[n]=  0.0463702350853
all forces: n= 

s=  0 force(s,n)=  (0.0463702350853-0j)
s=  1 force(s,n)=  (0.045368179705-0j)
actual force: n=  60 MOL[i].f[n]=  -0.188929100114
all forces: n= 

s=  0 force(s,n)=  (-0.188929100114-0j)
s=  1 force(s,n)=  (-0.1614714616-0j)
actual force: n=  61 MOL[i].f[n]=  0.030690332196
all forces: n= 

s=  0 force(s,n)=  (0.030690332196-0j)
s=  1 force(s,n)=  (0.0225472551398-0j)
actual force: n=  62 MOL[i].f[n]=  0.176792232347
all forces: n= 

s=  0 force(s,n)=  (0.176792232347-0j)
s=  1 force(s,n)=  (0.173893301285-0j)
actual force: n=  63 MOL[i].f[n]=  0.0840356442399
all forces: n= 

s=  0 force(s,n)=  (0.0840356442399-0j)
s=  1 force(s,n)=  (0.0834614243449-0j)
actual force: n=  64 MOL[i].f[n]=  0.00488630788439
all forces: n= 

s=  0 force(s,n)=  (0.00488630788439-0j)
s=  1 force(s,n)=  (0.00636248703771-0j)
actual force: n=  65 MOL[i].f[n]=  0.0136310263246
all forces: n= 

s=  0 force(s,n)=  (0.0136310263246-0j)
s=  1 force(s,n)=  (0.0137066705233-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0381846227092
all forces: n= 

s=  0 force(s,n)=  (-0.0381846227092-0j)
s=  1 force(s,n)=  (-0.0528977848811-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0502714584293
all forces: n= 

s=  0 force(s,n)=  (-0.0502714584293-0j)
s=  1 force(s,n)=  (-0.0388787997032-0j)
actual force: n=  68 MOL[i].f[n]=  0.045568728842
all forces: n= 

s=  0 force(s,n)=  (0.045568728842-0j)
s=  1 force(s,n)=  (0.0510758749349-0j)
actual force: n=  69 MOL[i].f[n]=  0.0601471479742
all forces: n= 

s=  0 force(s,n)=  (0.0601471479742-0j)
s=  1 force(s,n)=  (0.0606725330934-0j)
actual force: n=  70 MOL[i].f[n]=  0.00940676120909
all forces: n= 

s=  0 force(s,n)=  (0.00940676120909-0j)
s=  1 force(s,n)=  (0.00783311973284-0j)
actual force: n=  71 MOL[i].f[n]=  0.015824269495
all forces: n= 

s=  0 force(s,n)=  (0.015824269495-0j)
s=  1 force(s,n)=  (0.0150825872995-0j)
actual force: n=  72 MOL[i].f[n]=  0.00580709667933
all forces: n= 

s=  0 force(s,n)=  (0.00580709667933-0j)
s=  1 force(s,n)=  (0.00602846819242-0j)
actual force: n=  73 MOL[i].f[n]=  0.00447349143549
all forces: n= 

s=  0 force(s,n)=  (0.00447349143549-0j)
s=  1 force(s,n)=  (0.00391534554965-0j)
actual force: n=  74 MOL[i].f[n]=  0.000798360351154
all forces: n= 

s=  0 force(s,n)=  (0.000798360351154-0j)
s=  1 force(s,n)=  (0.000761589838301-0j)
actual force: n=  75 MOL[i].f[n]=  0.0463638163026
all forces: n= 

s=  0 force(s,n)=  (0.0463638163026-0j)
s=  1 force(s,n)=  (0.0463944637256-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00733009398041
all forces: n= 

s=  0 force(s,n)=  (-0.00733009398041-0j)
s=  1 force(s,n)=  (-0.00553018893821-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0373953383142
all forces: n= 

s=  0 force(s,n)=  (-0.0373953383142-0j)
s=  1 force(s,n)=  (-0.0375733676834-0j)
half  5.01869943885 1.67189112302 -0.0879314129932 -113.568153114
end  5.01869943885 0.792576993087 -0.0879314129932 0.21855625322
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.01869943885 0.792576993087 -0.0879314129932
n= 0 D(0,1,n)=  4.22325823244
n= 1 D(0,1,n)=  14.9712268942
n= 2 D(0,1,n)=  2.21140847027
n= 3 D(0,1,n)=  -4.75506089619
n= 4 D(0,1,n)=  0.903408540703
n= 5 D(0,1,n)=  -2.47733494272
n= 6 D(0,1,n)=  14.6349009827
n= 7 D(0,1,n)=  -2.05543913572
n= 8 D(0,1,n)=  -0.670965766949
n= 9 D(0,1,n)=  -2.12112193315
n= 10 D(0,1,n)=  -16.5822579342
n= 11 D(0,1,n)=  1.08628993335
n= 12 D(0,1,n)=  -8.40535324604
n= 13 D(0,1,n)=  15.9630416084
n= 14 D(0,1,n)=  -3.39449908805
n= 15 D(0,1,n)=  -0.153526240679
n= 16 D(0,1,n)=  -19.5265672969
n= 17 D(0,1,n)=  -1.06535354554
n= 18 D(0,1,n)=  3.0608227766
n= 19 D(0,1,n)=  3.90987651549
n= 20 D(0,1,n)=  0.895858124602
n= 21 D(0,1,n)=  -1.23038924824
n= 22 D(0,1,n)=  -0.724872952678
n= 23 D(0,1,n)=  -0.472371534049
n= 24 D(0,1,n)=  2.16052848206
n= 25 D(0,1,n)=  -0.548188648761
n= 26 D(0,1,n)=  1.32570672058
n= 27 D(0,1,n)=  -3.56218832638
n= 28 D(0,1,n)=  0.0768401796169
n= 29 D(0,1,n)=  2.08564158831
n= 30 D(0,1,n)=  -0.790284371818
n= 31 D(0,1,n)=  -0.614301074289
n= 32 D(0,1,n)=  -1.05884001471
n= 33 D(0,1,n)=  3.91147402536
n= 34 D(0,1,n)=  -3.09884716821
n= 35 D(0,1,n)=  -8.50556721225
n= 36 D(0,1,n)=  -9.2539617365
n= 37 D(0,1,n)=  12.0957623334
n= 38 D(0,1,n)=  0.965282892803
n= 39 D(0,1,n)=  8.36467441957
n= 40 D(0,1,n)=  -3.87207055379
n= 41 D(0,1,n)=  16.857372418
n= 42 D(0,1,n)=  -0.598471601683
n= 43 D(0,1,n)=  -0.410221623001
n= 44 D(0,1,n)=  -0.308501854904
n= 45 D(0,1,n)=  -12.2027002771
n= 46 D(0,1,n)=  -8.02242851032
n= 47 D(0,1,n)=  -6.38600925391
n= 48 D(0,1,n)=  4.54387790337
n= 49 D(0,1,n)=  0.450213664814
n= 50 D(0,1,n)=  -1.48166635553
n= 51 D(0,1,n)=  4.40160760451
n= 52 D(0,1,n)=  9.79368629626
n= 53 D(0,1,n)=  1.08858108385
n= 54 D(0,1,n)=  -4.22689072191
n= 55 D(0,1,n)=  -8.74503047371
n= 56 D(0,1,n)=  -26.4713082458
n= 57 D(0,1,n)=  -2.71256842181
n= 58 D(0,1,n)=  0.280922493676
n= 59 D(0,1,n)=  10.0208455082
n= 60 D(0,1,n)=  0.591641444163
n= 61 D(0,1,n)=  -5.27076336782
n= 62 D(0,1,n)=  3.39190599602
n= 63 D(0,1,n)=  -0.604170707453
n= 64 D(0,1,n)=  0.205329611281
n= 65 D(0,1,n)=  -0.646584565838
n= 66 D(0,1,n)=  -7.30461598015
n= 67 D(0,1,n)=  11.4110460584
n= 68 D(0,1,n)=  10.6975096389
n= 69 D(0,1,n)=  11.7644054828
n= 70 D(0,1,n)=  -0.930360817956
n= 71 D(0,1,n)=  1.98544151326
n= 72 D(0,1,n)=  0.0170035281473
n= 73 D(0,1,n)=  -0.0247414449535
n= 74 D(0,1,n)=  -0.287181286873
n= 75 D(0,1,n)=  0.247108827318
n= 76 D(0,1,n)=  0.364736806151
n= 77 D(0,1,n)=  0.614339779004
v=  [-0.00024238116212497147, 0.00014747721548270286, 0.00043309193351002062, -3.9616227503875761e-06, 0.00014704264818735362, 2.3964307272986209e-05, -0.00010814599515998338, 0.0006465057414789734, -0.00070456461982601232, -0.00022219657837340963, -0.00050283135641079055, 0.00037020978604510328, 0.0010342442489601361, -3.4855265619462234e-05, -0.00013921348632082851, -0.0010003677922160862, -0.00050228359295929935, 6.45138513807169e-05, -0.0044433741609383503, -0.0023507380549823782, -0.00083172046902930182, -0.0015504225092120875, -0.0024384587951126915, -0.0016847522313089751, 0.001862090509538644, -0.0021075770682431826, 0.00092289849462494421, 0.00091998240149321765, 0.00027434005048269504, -0.00098856110141323198, -9.1942108447498765e-05, 0.00084700446283715797, 0.0014138782739974705, 0.00035464217313884865, 0.00021504863406334934, -6.4374978927790613e-05, -0.00065210693268919785, -0.0026605352955064608, 0.00072843059369311156, -0.00022176995828719119, 0.00034794875055712627, 0.0004483897596847971, 0.0019246476948928868, -0.0024407787185630478, -0.0021596327524141049, -0.00054955547154152162, -0.0002814270504531717, 0.00067719235000066589, 0.00023057074056532075, 0.00061929964715330894, -0.00041759078371206613, 0.00019654707015367051, 0.00052017070479286928, 0.00016033910995176621, 0.00050144113160573102, 6.0795238420668242e-05, 0.00046916541124876563, -0.0030095967661771259, 0.0021862257702962885, 0.00086021360520377595, -0.00060889840499258588, -0.001196105281055615, -0.0003774789586904424, -0.0017709204673270525, 0.0019392539236412227, -0.0021453223516516048, 0.00075844460137228849, 0.00011544805574536434, -0.00061683257895222578, 0.0045862971506572389, 0.0010154251547726334, 0.0023995590204183223, -0.00018699775440729019, -0.0005775179412635538, -0.0012481040265271855, 0.00073583474478071929, 0.001597091140611436, -0.0019215999806463987]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999720
Pold_max = 1.9998913
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998913
den_err = 1.9996551
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999877
Pold_max = 1.9999720
den_err = 1.9999328
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999919
Pold_max = 1.9999877
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999955
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999919
Pold_max = 1.9999919
den_err = 1.9999955
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999799
Pold_max = 1.9999998
den_err = 0.39999910
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998695
Pold_max = 1.6006658
den_err = 0.31999437
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9505894
Pold_max = 1.4845404
den_err = 0.25597178
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5158823
Pold_max = 1.4119180
den_err = 0.19389230
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4957001
Pold_max = 1.3605769
den_err = 0.12867879
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4866023
Pold_max = 1.3317974
den_err = 0.10389731
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4803965
Pold_max = 1.3597058
den_err = 0.083687074
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4760702
Pold_max = 1.3795684
den_err = 0.067413420
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4730091
Pold_max = 1.3980578
den_err = 0.054285568
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4708173
Pold_max = 1.4136603
den_err = 0.043683983
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4692311
Pold_max = 1.4255301
den_err = 0.035141594
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4680710
Pold_max = 1.4345875
den_err = 0.028266666
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4672126
Pold_max = 1.4415162
den_err = 0.022737178
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4665695
Pold_max = 1.4468272
den_err = 0.018291131
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4660806
Pold_max = 1.4509043
den_err = 0.014716569
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4657026
Pold_max = 1.4540373
den_err = 0.011842570
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4654049
Pold_max = 1.4564460
den_err = 0.0095315582
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4651655
Pold_max = 1.4582973
den_err = 0.0076729221
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4649687
Pold_max = 1.4597188
den_err = 0.0061777858
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4648034
Pold_max = 1.4608082
den_err = 0.0049747622
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4646616
Pold_max = 1.4616403
den_err = 0.0040065210
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4645376
Pold_max = 1.4622729
den_err = 0.0032270225
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4644272
Pold_max = 1.4627506
den_err = 0.0025992915
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4643276
Pold_max = 1.4631080
den_err = 0.0020936295
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4642368
Pold_max = 1.4633719
den_err = 0.0016927050
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4641531
Pold_max = 1.4635630
den_err = 0.0014337956
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4640756
Pold_max = 1.4636978
den_err = 0.0012198716
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4640034
Pold_max = 1.4637888
den_err = 0.0010425128
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4639359
Pold_max = 1.4638462
den_err = 0.00089493234
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4638729
Pold_max = 1.4638776
den_err = 0.00077165522
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4638138
Pold_max = 1.4638893
den_err = 0.00066826054
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4637584
Pold_max = 1.4638860
den_err = 0.00058835618
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4637065
Pold_max = 1.4638715
den_err = 0.00052457167
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4636579
Pold_max = 1.4638489
den_err = 0.00046784447
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4636124
Pold_max = 1.4638204
den_err = 0.00041740588
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4635699
Pold_max = 1.4637879
den_err = 0.00037256149
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4635302
Pold_max = 1.4637528
den_err = 0.00033268750
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4634932
Pold_max = 1.4637162
den_err = 0.00029722589
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4634586
Pold_max = 1.4636790
den_err = 0.00026567912
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4634264
Pold_max = 1.4636419
den_err = 0.00023760469
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4633965
Pold_max = 1.4636052
den_err = 0.00021260978
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4633686
Pold_max = 1.4635695
den_err = 0.00019034615
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4633428
Pold_max = 1.4635349
den_err = 0.00017050538
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4633188
Pold_max = 1.4635016
den_err = 0.00015281450
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4632965
Pold_max = 1.4634698
den_err = 0.00013703199
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4632759
Pold_max = 1.4634396
den_err = 0.00012294422
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4632568
Pold_max = 1.4634110
den_err = 0.00011036217
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4632392
Pold_max = 1.4633840
den_err = 0.00010017577
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4632228
Pold_max = 1.4633586
den_err = 9.1938485e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4632077
Pold_max = 1.4633347
den_err = 8.4309527e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4631937
Pold_max = 1.4633123
den_err = 7.7258340e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4631809
Pold_max = 1.4632914
den_err = 7.0752552e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4631690
Pold_max = 1.4632719
den_err = 6.4759021e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4631580
Pold_max = 1.4632537
den_err = 5.9244610e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4631479
Pold_max = 1.4632367
den_err = 5.4176758e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4631385
Pold_max = 1.4632210
den_err = 4.9523890e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4631299
Pold_max = 1.4632063
den_err = 4.5255692e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4631220
Pold_max = 1.4631928
den_err = 4.1343301e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4631147
Pold_max = 1.4631802
den_err = 3.7759415e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4631079
Pold_max = 1.4631686
den_err = 3.4478345e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4631017
Pold_max = 1.4631578
den_err = 3.2160033e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4630960
Pold_max = 1.4631478
den_err = 3.0101581e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4630908
Pold_max = 1.4631386
den_err = 2.8166777e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4630860
Pold_max = 1.4631301
den_err = 2.6349428e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4630815
Pold_max = 1.4631222
den_err = 2.4643445e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4630774
Pold_max = 1.4631150
den_err = 2.3042881e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4630737
Pold_max = 1.4631083
den_err = 2.1541965e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4630702
Pold_max = 1.4631021
den_err = 2.0135119e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4630670
Pold_max = 1.4630964
den_err = 1.8816980e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4630641
Pold_max = 1.4630912
den_err = 1.7582406e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4630614
Pold_max = 1.4630863
den_err = 1.6426482e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4630589
Pold_max = 1.4630819
den_err = 1.5344524e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4630566
Pold_max = 1.4630778
den_err = 1.4332077e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4630546
Pold_max = 1.4630740
den_err = 1.3384915e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4630526
Pold_max = 1.4630705
den_err = 1.2499029e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4630509
Pold_max = 1.4630673
den_err = 1.1670631e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4630492
Pold_max = 1.4630644
den_err = 1.0896140e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4630478
Pold_max = 1.4630617
den_err = 1.0172175e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4630464
Pold_max = 1.4630592
den_err = 9.4955525e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8180000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.7290000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.72726
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3690000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.02133
Resetting to ground state, time = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3390000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.27
actual force: n=  0 MOL[i].f[n]=  0.00794812391852
all forces: n= 

s=  0 force(s,n)=  (0.00794812391852-0j)
s=  1 force(s,n)=  (-0.00523247858892-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0280917797465
all forces: n= 

s=  0 force(s,n)=  (-0.0280917797465-0j)
s=  1 force(s,n)=  (-0.0151644288572-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0162302167675
all forces: n= 

s=  0 force(s,n)=  (-0.0162302167675-0j)
s=  1 force(s,n)=  (-0.00130298342031-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0975394788223
all forces: n= 

s=  0 force(s,n)=  (-0.0975394788223-0j)
s=  1 force(s,n)=  (-0.0530466009812-0j)
actual force: n=  4 MOL[i].f[n]=  -0.00496703101901
all forces: n= 

s=  0 force(s,n)=  (-0.00496703101901-0j)
s=  1 force(s,n)=  (0.00551694080378-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0155106354904
all forces: n= 

s=  0 force(s,n)=  (-0.0155106354904-0j)
s=  1 force(s,n)=  (-0.00921068504969-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0364092717251
all forces: n= 

s=  0 force(s,n)=  (-0.0364092717251-0j)
s=  1 force(s,n)=  (-0.0900227776031-0j)
actual force: n=  7 MOL[i].f[n]=  -0.00397429323205
all forces: n= 

s=  0 force(s,n)=  (-0.00397429323205-0j)
s=  1 force(s,n)=  (-0.0390770671772-0j)
actual force: n=  8 MOL[i].f[n]=  0.0622309821753
all forces: n= 

s=  0 force(s,n)=  (0.0622309821753-0j)
s=  1 force(s,n)=  (0.0786470761347-0j)
actual force: n=  9 MOL[i].f[n]=  -0.00732258685695
all forces: n= 

s=  0 force(s,n)=  (-0.00732258685695-0j)
s=  1 force(s,n)=  (-0.00129042217771-0j)
actual force: n=  10 MOL[i].f[n]=  0.0632374001197
all forces: n= 

s=  0 force(s,n)=  (0.0632374001197-0j)
s=  1 force(s,n)=  (0.0585764321493-0j)
actual force: n=  11 MOL[i].f[n]=  0.0496231509879
all forces: n= 

s=  0 force(s,n)=  (0.0496231509879-0j)
s=  1 force(s,n)=  (0.0264785909853-0j)
actual force: n=  12 MOL[i].f[n]=  0.170417635814
all forces: n= 

s=  0 force(s,n)=  (0.170417635814-0j)
s=  1 force(s,n)=  (0.130660479844-0j)
actual force: n=  13 MOL[i].f[n]=  0.0354472305922
all forces: n= 

s=  0 force(s,n)=  (0.0354472305922-0j)
s=  1 force(s,n)=  (0.0311389181748-0j)
actual force: n=  14 MOL[i].f[n]=  0.0575414204734
all forces: n= 

s=  0 force(s,n)=  (0.0575414204734-0j)
s=  1 force(s,n)=  (0.0554007258421-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0974249007098
all forces: n= 

s=  0 force(s,n)=  (-0.0974249007098-0j)
s=  1 force(s,n)=  (-0.0655840008772-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0214165375882
all forces: n= 

s=  0 force(s,n)=  (-0.0214165375882-0j)
s=  1 force(s,n)=  (-0.0251637666725-0j)
actual force: n=  17 MOL[i].f[n]=  -0.067565641223
all forces: n= 

s=  0 force(s,n)=  (-0.067565641223-0j)
s=  1 force(s,n)=  (-0.0718551391854-0j)
actual force: n=  18 MOL[i].f[n]=  0.0314027279589
all forces: n= 

s=  0 force(s,n)=  (0.0314027279589-0j)
s=  1 force(s,n)=  (0.0301085252713-0j)
actual force: n=  19 MOL[i].f[n]=  0.00856352725615
all forces: n= 

s=  0 force(s,n)=  (0.00856352725615-0j)
s=  1 force(s,n)=  (0.0103209826465-0j)
actual force: n=  20 MOL[i].f[n]=  0.0125675806483
all forces: n= 

s=  0 force(s,n)=  (0.0125675806483-0j)
s=  1 force(s,n)=  (0.0127656706016-0j)
actual force: n=  21 MOL[i].f[n]=  0.000744535663015
all forces: n= 

s=  0 force(s,n)=  (0.000744535663015-0j)
s=  1 force(s,n)=  (-0.00103283568661-0j)
actual force: n=  22 MOL[i].f[n]=  0.0145818150359
all forces: n= 

s=  0 force(s,n)=  (0.0145818150359-0j)
s=  1 force(s,n)=  (0.0166304751823-0j)
actual force: n=  23 MOL[i].f[n]=  0.0371038282155
all forces: n= 

s=  0 force(s,n)=  (0.0371038282155-0j)
s=  1 force(s,n)=  (0.0364985444372-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0421090419333
all forces: n= 

s=  0 force(s,n)=  (-0.0421090419333-0j)
s=  1 force(s,n)=  (-0.0411640371958-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0180025420694
all forces: n= 

s=  0 force(s,n)=  (-0.0180025420694-0j)
s=  1 force(s,n)=  (-0.0190653917184-0j)
actual force: n=  26 MOL[i].f[n]=  0.00322780594732
all forces: n= 

s=  0 force(s,n)=  (0.00322780594732-0j)
s=  1 force(s,n)=  (0.00390513223171-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0103164446701
all forces: n= 

s=  0 force(s,n)=  (-0.0103164446701-0j)
s=  1 force(s,n)=  (-0.00994065588333-0j)
actual force: n=  28 MOL[i].f[n]=  -0.022474171529
all forces: n= 

s=  0 force(s,n)=  (-0.022474171529-0j)
s=  1 force(s,n)=  (-0.0231873389687-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0354706719942
all forces: n= 

s=  0 force(s,n)=  (-0.0354706719942-0j)
s=  1 force(s,n)=  (-0.0354298092505-0j)
actual force: n=  30 MOL[i].f[n]=  -0.025660799163
all forces: n= 

s=  0 force(s,n)=  (-0.025660799163-0j)
s=  1 force(s,n)=  (-0.0247628546048-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00392781435961
all forces: n= 

s=  0 force(s,n)=  (-0.00392781435961-0j)
s=  1 force(s,n)=  (-0.00532666883642-0j)
actual force: n=  32 MOL[i].f[n]=  0.00621758049406
all forces: n= 

s=  0 force(s,n)=  (0.00621758049406-0j)
s=  1 force(s,n)=  (0.00641764850091-0j)
actual force: n=  33 MOL[i].f[n]=  0.0561604667677
all forces: n= 

s=  0 force(s,n)=  (0.0561604667677-0j)
s=  1 force(s,n)=  (0.155113868906-0j)
actual force: n=  34 MOL[i].f[n]=  0.0475103629564
all forces: n= 

s=  0 force(s,n)=  (0.0475103629564-0j)
s=  1 force(s,n)=  (0.0512279371444-0j)
actual force: n=  35 MOL[i].f[n]=  -0.117978950206
all forces: n= 

s=  0 force(s,n)=  (-0.117978950206-0j)
s=  1 force(s,n)=  (-0.0316870358459-0j)
actual force: n=  36 MOL[i].f[n]=  0.0422592930592
all forces: n= 

s=  0 force(s,n)=  (0.0422592930592-0j)
s=  1 force(s,n)=  (0.0251161190733-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0439840515406
all forces: n= 

s=  0 force(s,n)=  (-0.0439840515406-0j)
s=  1 force(s,n)=  (-0.0463642144815-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0113480730756
all forces: n= 

s=  0 force(s,n)=  (-0.0113480730756-0j)
s=  1 force(s,n)=  (-0.0090072438121-0j)
actual force: n=  39 MOL[i].f[n]=  0.0159600312652
all forces: n= 

s=  0 force(s,n)=  (0.0159600312652-0j)
s=  1 force(s,n)=  (-0.0946490812378-0j)
actual force: n=  40 MOL[i].f[n]=  0.0358726273181
all forces: n= 

s=  0 force(s,n)=  (0.0358726273181-0j)
s=  1 force(s,n)=  (0.0382857240128-0j)
actual force: n=  41 MOL[i].f[n]=  -0.038523308176
all forces: n= 

s=  0 force(s,n)=  (-0.038523308176-0j)
s=  1 force(s,n)=  (-0.110844103073-0j)
actual force: n=  42 MOL[i].f[n]=  0.022284762414
all forces: n= 

s=  0 force(s,n)=  (0.022284762414-0j)
s=  1 force(s,n)=  (0.0423795596679-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0485506930783
all forces: n= 

s=  0 force(s,n)=  (-0.0485506930783-0j)
s=  1 force(s,n)=  (-0.0530671613921-0j)
actual force: n=  44 MOL[i].f[n]=  0.0115420274012
all forces: n= 

s=  0 force(s,n)=  (0.0115420274012-0j)
s=  1 force(s,n)=  (-0.000943540124881-0j)
actual force: n=  45 MOL[i].f[n]=  -0.143720133247
all forces: n= 

s=  0 force(s,n)=  (-0.143720133247-0j)
s=  1 force(s,n)=  (-0.079709920432-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0363603014384
all forces: n= 

s=  0 force(s,n)=  (-0.0363603014384-0j)
s=  1 force(s,n)=  (0.0041039838573-0j)
actual force: n=  47 MOL[i].f[n]=  0.0291292670191
all forces: n= 

s=  0 force(s,n)=  (0.0291292670191-0j)
s=  1 force(s,n)=  (0.002601172324-0j)
actual force: n=  48 MOL[i].f[n]=  0.124123299476
all forces: n= 

s=  0 force(s,n)=  (0.124123299476-0j)
s=  1 force(s,n)=  (0.0694349431339-0j)
actual force: n=  49 MOL[i].f[n]=  0.0249844399413
all forces: n= 

s=  0 force(s,n)=  (0.0249844399413-0j)
s=  1 force(s,n)=  (0.0180931692382-0j)
actual force: n=  50 MOL[i].f[n]=  0.00794651501021
all forces: n= 

s=  0 force(s,n)=  (0.00794651501021-0j)
s=  1 force(s,n)=  (0.00812619583555-0j)
actual force: n=  51 MOL[i].f[n]=  0.046825696094
all forces: n= 

s=  0 force(s,n)=  (0.046825696094-0j)
s=  1 force(s,n)=  (0.0434840914301-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0163609112812
all forces: n= 

s=  0 force(s,n)=  (-0.0163609112812-0j)
s=  1 force(s,n)=  (-0.0166133992552-0j)
actual force: n=  53 MOL[i].f[n]=  -0.186351010424
all forces: n= 

s=  0 force(s,n)=  (-0.186351010424-0j)
s=  1 force(s,n)=  (-0.148394673445-0j)
actual force: n=  54 MOL[i].f[n]=  -0.00878711642015
all forces: n= 

s=  0 force(s,n)=  (-0.00878711642015-0j)
s=  1 force(s,n)=  (-0.000242817794793-0j)
actual force: n=  55 MOL[i].f[n]=  0.0362371536229
all forces: n= 

s=  0 force(s,n)=  (0.0362371536229-0j)
s=  1 force(s,n)=  (0.0206715975743-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0573486394288
all forces: n= 

s=  0 force(s,n)=  (-0.0573486394288-0j)
s=  1 force(s,n)=  (-0.0865474388685-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0147571892072
all forces: n= 

s=  0 force(s,n)=  (-0.0147571892072-0j)
s=  1 force(s,n)=  (-0.0130290985893-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00677135941936
all forces: n= 

s=  0 force(s,n)=  (-0.00677135941936-0j)
s=  1 force(s,n)=  (-0.0076986490564-0j)
actual force: n=  59 MOL[i].f[n]=  0.0353483505243
all forces: n= 

s=  0 force(s,n)=  (0.0353483505243-0j)
s=  1 force(s,n)=  (0.0343872236019-0j)
actual force: n=  60 MOL[i].f[n]=  -0.160479152294
all forces: n= 

s=  0 force(s,n)=  (-0.160479152294-0j)
s=  1 force(s,n)=  (-0.117643760715-0j)
actual force: n=  61 MOL[i].f[n]=  0.0323999732667
all forces: n= 

s=  0 force(s,n)=  (0.0323999732667-0j)
s=  1 force(s,n)=  (0.0208050429504-0j)
actual force: n=  62 MOL[i].f[n]=  0.171365870922
all forces: n= 

s=  0 force(s,n)=  (0.171365870922-0j)
s=  1 force(s,n)=  (0.16847718037-0j)
actual force: n=  63 MOL[i].f[n]=  0.126360547379
all forces: n= 

s=  0 force(s,n)=  (0.126360547379-0j)
s=  1 force(s,n)=  (0.126180438939-0j)
actual force: n=  64 MOL[i].f[n]=  0.00387883853964
all forces: n= 

s=  0 force(s,n)=  (0.00387883853964-0j)
s=  1 force(s,n)=  (0.0049333717281-0j)
actual force: n=  65 MOL[i].f[n]=  0.019973292595
all forces: n= 

s=  0 force(s,n)=  (0.019973292595-0j)
s=  1 force(s,n)=  (0.0202808536135-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0519037783125
all forces: n= 

s=  0 force(s,n)=  (-0.0519037783125-0j)
s=  1 force(s,n)=  (-0.0776429327564-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0451356585693
all forces: n= 

s=  0 force(s,n)=  (-0.0451356585693-0j)
s=  1 force(s,n)=  (-0.0255289265684-0j)
actual force: n=  68 MOL[i].f[n]=  0.0539376570401
all forces: n= 

s=  0 force(s,n)=  (0.0539376570401-0j)
s=  1 force(s,n)=  (0.0630713179664-0j)
actual force: n=  69 MOL[i].f[n]=  0.00341312136055
all forces: n= 

s=  0 force(s,n)=  (0.00341312136055-0j)
s=  1 force(s,n)=  (0.00376341061244-0j)
actual force: n=  70 MOL[i].f[n]=  0.00107009796002
all forces: n= 

s=  0 force(s,n)=  (0.00107009796002-0j)
s=  1 force(s,n)=  (-0.000889795923529-0j)
actual force: n=  71 MOL[i].f[n]=  0.00482544349743
all forces: n= 

s=  0 force(s,n)=  (0.00482544349743-0j)
s=  1 force(s,n)=  (0.00398007809913-0j)
actual force: n=  72 MOL[i].f[n]=  0.00830696801091
all forces: n= 

s=  0 force(s,n)=  (0.00830696801091-0j)
s=  1 force(s,n)=  (0.00882517263669-0j)
actual force: n=  73 MOL[i].f[n]=  0.00405899207364
all forces: n= 

s=  0 force(s,n)=  (0.00405899207364-0j)
s=  1 force(s,n)=  (0.00296650858621-0j)
actual force: n=  74 MOL[i].f[n]=  0.0125209506079
all forces: n= 

s=  0 force(s,n)=  (0.0125209506079-0j)
s=  1 force(s,n)=  (0.0127886872392-0j)
actual force: n=  75 MOL[i].f[n]=  0.0402226841816
all forces: n= 

s=  0 force(s,n)=  (0.0402226841816-0j)
s=  1 force(s,n)=  (0.0399276656089-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00782531381185
all forces: n= 

s=  0 force(s,n)=  (-0.00782531381185-0j)
s=  1 force(s,n)=  (-0.00612427514101-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0287745767735
all forces: n= 

s=  0 force(s,n)=  (-0.0287745767735-0j)
s=  1 force(s,n)=  (-0.0286034457077-0j)
half  5.01862020639 -0.0867371368449 -0.0975394788223 -113.584465781
end  5.01862020639 -1.06213192507 -0.0975394788223 0.234029427789
Hopping probability matrix = 

     -2.4079688      3.4079688
      1.3529038    -0.35290377
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.01862020639 -2.32429195407 -0.0975394788223
n= 0 D(0,1,n)=  -8.36304369915
n= 1 D(0,1,n)=  -5.38954647915
n= 2 D(0,1,n)=  3.88175936198
n= 3 D(0,1,n)=  -3.8194920551
n= 4 D(0,1,n)=  -0.164448300531
n= 5 D(0,1,n)=  -6.7679129617
n= 6 D(0,1,n)=  18.7184373043
n= 7 D(0,1,n)=  2.46429386847
n= 8 D(0,1,n)=  0.496151717918
n= 9 D(0,1,n)=  -1.02232911262
n= 10 D(0,1,n)=  -13.5487706702
n= 11 D(0,1,n)=  0.190199083314
n= 12 D(0,1,n)=  -2.72094164176
n= 13 D(0,1,n)=  11.1947174057
n= 14 D(0,1,n)=  7.86983347161
n= 15 D(0,1,n)=  -6.99112387843
n= 16 D(0,1,n)=  3.29883718627
n= 17 D(0,1,n)=  -4.38208717961
n= 18 D(0,1,n)=  2.336507332
n= 19 D(0,1,n)=  2.9821367188
n= 20 D(0,1,n)=  -3.17543203343
n= 21 D(0,1,n)=  -1.33294784912
n= 22 D(0,1,n)=  -0.507338887138
n= 23 D(0,1,n)=  -0.122653468455
n= 24 D(0,1,n)=  2.789448475
n= 25 D(0,1,n)=  -0.939968633171
n= 26 D(0,1,n)=  0.795434334172
n= 27 D(0,1,n)=  4.60014134946
n= 28 D(0,1,n)=  -2.66684497778
n= 29 D(0,1,n)=  -2.56835760833
n= 30 D(0,1,n)=  -0.781763349321
n= 31 D(0,1,n)=  -0.417323708599
n= 32 D(0,1,n)=  -0.420766601285
n= 33 D(0,1,n)=  2.49535084735
n= 34 D(0,1,n)=  -4.62436291122
n= 35 D(0,1,n)=  -7.10294234277
n= 36 D(0,1,n)=  -8.82470048163
n= 37 D(0,1,n)=  14.1163264667
n= 38 D(0,1,n)=  1.22241771469
n= 39 D(0,1,n)=  -3.8239829152
n= 40 D(0,1,n)=  -5.88504828784
n= 41 D(0,1,n)=  3.70582393074
n= 42 D(0,1,n)=  -0.390851245117
n= 43 D(0,1,n)=  -0.511942634355
n= 44 D(0,1,n)=  -0.407946030389
n= 45 D(0,1,n)=  4.6070503597
n= 46 D(0,1,n)=  -2.12963195958
n= 47 D(0,1,n)=  -1.15419901166
n= 48 D(0,1,n)=  -2.52965191577
n= 49 D(0,1,n)=  3.15143452417
n= 50 D(0,1,n)=  4.5529999017
n= 51 D(0,1,n)=  0.943968617119
n= 52 D(0,1,n)=  10.636068858
n= 53 D(0,1,n)=  15.1129842267
n= 54 D(0,1,n)=  21.6087002689
n= 55 D(0,1,n)=  -7.15148479417
n= 56 D(0,1,n)=  16.5242368161
n= 57 D(0,1,n)=  3.69771503187
n= 58 D(0,1,n)=  2.25167242612
n= 59 D(0,1,n)=  -15.4105678597
n= 60 D(0,1,n)=  -0.200628950511
n= 61 D(0,1,n)=  -1.20273467245
n= 62 D(0,1,n)=  -10.4925770233
n= 63 D(0,1,n)=  -0.833185136737
n= 64 D(0,1,n)=  -0.17994995854
n= 65 D(0,1,n)=  -0.159447880044
n= 66 D(0,1,n)=  -5.47220464171
n= 67 D(0,1,n)=  -6.31820312017
n= 68 D(0,1,n)=  -3.06705311953
n= 69 D(0,1,n)=  -14.1821831631
n= 70 D(0,1,n)=  0.751571565517
n= 71 D(0,1,n)=  -1.15389785511
n= 72 D(0,1,n)=  0.286936869786
n= 73 D(0,1,n)=  0.144743928644
n= 74 D(0,1,n)=  0.589508087047
n= 75 D(0,1,n)=  -0.795226420154
n= 76 D(0,1,n)=  0.645797046456
n= 77 D(0,1,n)=  1.4444923294
v=  [-0.0003613445157385918, 4.0471332664164498e-05, 0.00047685355562858433, -0.00015070954083703736, 0.00014002334978956043, -9.2352725053467243e-05, 0.0001411131440655108, 0.0006800690090545343, -0.00064022955493436395, -0.00024431565798988756, -0.00064955758660263316, 0.00041841011949577864, 0.0011488496952199809, 0.00016648736065520372, 3.2129072998966474e-05, -0.0011948806253023151, -0.00047205763035023068, -6.3344902512095367e-05, -0.0036813332503611421, -0.0017211870283879748, -0.0012660221494507052, -0.0017820485031020523, -0.0023709795713090184, -0.0013029338893674541, 0.0019054124616677331, -0.0024725889919904871, 0.0011010920191049675, 0.0016350214277086857, -0.00044992409093782767, -0.0018365800519384156, -0.00051186147108438663, 0.00072919439644881037, 0.0014058822739683014, 0.00043092896601225339, 0.00019241391881371397, -0.00024871789656380906, -0.0017792318413686744, -0.00060048698311598869, 0.0008247575920027222, -0.00025875959686841397, 0.00029988184636628109, 0.00046617608450419173, 0.0020969242629945792, -0.0030613288525513714, -0.0021073660322350088, -0.00061130621761582395, -0.00034678401064032526, 0.00068638091399124044, 0.00030577447938344454, 0.00068968712097096081, -0.00034161318895489443, 0.00025356866742218384, 0.00066575603271379, 0.00021821252612578047, 0.00081955536534602711, -1.4040600388101519e-05, 0.00066617973632533461, -0.0025051966577414693, 0.0025174817714226612, -0.0015266038295426514, -0.00075852066083180057, -0.0011846615501666248, -0.00037930495763528131, -0.00054532597715265094, 0.0019491113767662164, -0.0019565884469203284, 0.00062843942151705125, -2.114328900521891e-05, -0.00061385289145280157, 0.002072787367994172, 0.0011622431831301719, 0.0022445560616862256, -4.4970359263645104e-05, -0.00050730339718469515, -0.0010057898101832124, 0.0010306399683092347, 0.0016280585260147779, -0.0019750215262028508]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999709
Pold_max = 1.9998740
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998740
den_err = 1.9996438
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999884
Pold_max = 1.9999709
den_err = 1.9999324
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999924
Pold_max = 1.9999884
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999955
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999925
Pold_max = 1.9999924
den_err = 1.9999955
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999814
Pold_max = 1.9999998
den_err = 0.39999909
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998711
Pold_max = 1.6006795
den_err = 0.31999474
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9502148
Pold_max = 1.4830396
den_err = 0.25597374
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5203197
Pold_max = 1.4034845
den_err = 0.19371631
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5064478
Pold_max = 1.3529478
den_err = 0.12795911
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4974817
Pold_max = 1.3320204
den_err = 0.10372824
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4914409
Pold_max = 1.3598621
den_err = 0.084028173
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4872847
Pold_max = 1.3843030
den_err = 0.067852988
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4843874
Pold_max = 1.4057306
den_err = 0.054702508
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4823483
Pold_max = 1.4220414
den_err = 0.044064299
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4809017
Pold_max = 1.4345106
den_err = 0.035481296
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4798680
Pold_max = 1.4440781
den_err = 0.028566518
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4791236
Pold_max = 1.4514429
den_err = 0.023000094
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4785826
Pold_max = 1.4571279
den_err = 0.018520860
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4781852
Pold_max = 1.4615270
den_err = 0.014917020
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4778892
Pold_max = 1.4649381
den_err = 0.012017478
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4776648
Pold_max = 1.4675876
den_err = 0.0096843318
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4774910
Pold_max = 1.4696479
den_err = 0.0078065925
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4773532
Pold_max = 1.4712513
den_err = 0.0062950014
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4772407
Pold_max = 1.4724992
den_err = 0.0050778121
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4771464
Pold_max = 1.4734700
den_err = 0.0040973693
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4770651
Pold_max = 1.4742241
den_err = 0.0033073467
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4769932
Pold_max = 1.4748086
den_err = 0.0026705204
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4769284
Pold_max = 1.4752599
den_err = 0.0021569782
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4768688
Pold_max = 1.4756066
den_err = 0.0017426803
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4768135
Pold_max = 1.4758709
den_err = 0.0014083025
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4767616
Pold_max = 1.4760705
den_err = 0.0011972404
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4767127
Pold_max = 1.4762191
den_err = 0.0010243177
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4766664
Pold_max = 1.4763276
den_err = 0.00088032645
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4766225
Pold_max = 1.4764046
den_err = 0.00075995348
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4765808
Pold_max = 1.4764570
den_err = 0.00065890855
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4765412
Pold_max = 1.4764901
den_err = 0.00057372344
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4765038
Pold_max = 1.4765082
den_err = 0.00050159072
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4764683
Pold_max = 1.4765148
den_err = 0.00044023441
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4764349
Pold_max = 1.4765126
den_err = 0.00038837077
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4764033
Pold_max = 1.4765038
den_err = 0.00034590407
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4763735
Pold_max = 1.4764900
den_err = 0.00030819474
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4763456
Pold_max = 1.4764726
den_err = 0.00027470775
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4763194
Pold_max = 1.4764528
den_err = 0.00024496537
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4762948
Pold_max = 1.4764314
den_err = 0.00021854222
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4762718
Pold_max = 1.4764090
den_err = 0.00019506039
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4762503
Pold_max = 1.4763861
den_err = 0.00017418473
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4762303
Pold_max = 1.4763633
den_err = 0.00015608965
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4762116
Pold_max = 1.4763407
den_err = 0.00014065543
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4761942
Pold_max = 1.4763186
den_err = 0.00012693441
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4761781
Pold_max = 1.4762972
den_err = 0.00011470217
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4761631
Pold_max = 1.4762766
den_err = 0.00010470718
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4761492
Pold_max = 1.4762569
den_err = 9.6248560e-05
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4761362
Pold_max = 1.4762381
den_err = 8.8386162e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4761243
Pold_max = 1.4762203
den_err = 8.1096476e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4761132
Pold_max = 1.4762035
den_err = 7.4352385e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4761029
Pold_max = 1.4761877
den_err = 6.8124607e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4760935
Pold_max = 1.4761728
den_err = 6.2382771e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4760847
Pold_max = 1.4761588
den_err = 5.7096240e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4760766
Pold_max = 1.4761457
den_err = 5.2234705e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4760691
Pold_max = 1.4761335
den_err = 4.7768619e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4760622
Pold_max = 1.4761221
den_err = 4.3669509e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4760559
Pold_max = 1.4761115
den_err = 3.9910172e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4760500
Pold_max = 1.4761017
den_err = 3.6464810e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4760446
Pold_max = 1.4760925
den_err = 3.3309096e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4760396
Pold_max = 1.4760840
den_err = 3.0955903e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4760350
Pold_max = 1.4760761
den_err = 2.8996363e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4760307
Pold_max = 1.4760688
den_err = 2.7153141e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4760268
Pold_max = 1.4760620
den_err = 2.5420489e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4760232
Pold_max = 1.4760558
den_err = 2.3792749e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4760199
Pold_max = 1.4760500
den_err = 2.2264393e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4760169
Pold_max = 1.4760446
den_err = 2.0830051e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4760140
Pold_max = 1.4760397
den_err = 1.9484534e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4760115
Pold_max = 1.4760351
den_err = 1.8222845e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4760091
Pold_max = 1.4760309
den_err = 1.7040189e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4760069
Pold_max = 1.4760270
den_err = 1.5931981e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4760049
Pold_max = 1.4760234
den_err = 1.4893847e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4760030
Pold_max = 1.4760201
den_err = 1.3921623e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4760013
Pold_max = 1.4760171
den_err = 1.3011352e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4759997
Pold_max = 1.4760143
den_err = 1.2159284e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4759983
Pold_max = 1.4760117
den_err = 1.1361866e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4759970
Pold_max = 1.4760093
den_err = 1.0615738e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4759957
Pold_max = 1.4760071
den_err = 9.9177269e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7710000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.25286
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.53877
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.161
actual force: n=  0 MOL[i].f[n]=  -0.0318857100272
all forces: n= 

s=  0 force(s,n)=  (-0.0318857100272-0j)
s=  1 force(s,n)=  (-0.0410439058732-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0704157426138
all forces: n= 

s=  0 force(s,n)=  (-0.0704157426138-0j)
s=  1 force(s,n)=  (-0.064222996932-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0245530126656
all forces: n= 

s=  0 force(s,n)=  (-0.0245530126656-0j)
s=  1 force(s,n)=  (-0.0151704976919-0j)
actual force: n=  3 MOL[i].f[n]=  -0.100717991458
all forces: n= 

s=  0 force(s,n)=  (-0.100717991458-0j)
s=  1 force(s,n)=  (-0.0815169540924-0j)
actual force: n=  4 MOL[i].f[n]=  -0.032757336072
all forces: n= 

s=  0 force(s,n)=  (-0.032757336072-0j)
s=  1 force(s,n)=  (-0.0295414719972-0j)
actual force: n=  5 MOL[i].f[n]=  -0.039852069024
all forces: n= 

s=  0 force(s,n)=  (-0.039852069024-0j)
s=  1 force(s,n)=  (-0.0353855900605-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0541173037953
all forces: n= 

s=  0 force(s,n)=  (-0.0541173037953-0j)
s=  1 force(s,n)=  (-0.0852666483245-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0196811175793
all forces: n= 

s=  0 force(s,n)=  (-0.0196811175793-0j)
s=  1 force(s,n)=  (-0.0446670567787-0j)
actual force: n=  8 MOL[i].f[n]=  0.0610219832804
all forces: n= 

s=  0 force(s,n)=  (0.0610219832804-0j)
s=  1 force(s,n)=  (0.0704178514401-0j)
actual force: n=  9 MOL[i].f[n]=  0.021836456692
all forces: n= 

s=  0 force(s,n)=  (0.021836456692-0j)
s=  1 force(s,n)=  (0.0265663721258-0j)
actual force: n=  10 MOL[i].f[n]=  0.0750967914961
all forces: n= 

s=  0 force(s,n)=  (0.0750967914961-0j)
s=  1 force(s,n)=  (0.0723955816648-0j)
actual force: n=  11 MOL[i].f[n]=  0.0389775065947
all forces: n= 

s=  0 force(s,n)=  (0.0389775065947-0j)
s=  1 force(s,n)=  (0.0220192222455-0j)
actual force: n=  12 MOL[i].f[n]=  0.119741218118
all forces: n= 

s=  0 force(s,n)=  (0.119741218118-0j)
s=  1 force(s,n)=  (0.100716465426-0j)
actual force: n=  13 MOL[i].f[n]=  0.00967253380283
all forces: n= 

s=  0 force(s,n)=  (0.00967253380283-0j)
s=  1 force(s,n)=  (0.00984824168139-0j)
actual force: n=  14 MOL[i].f[n]=  0.0433048545813
all forces: n= 

s=  0 force(s,n)=  (0.0433048545813-0j)
s=  1 force(s,n)=  (0.0429986968091-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0668644487443
all forces: n= 

s=  0 force(s,n)=  (-0.0668644487443-0j)
s=  1 force(s,n)=  (-0.0537349797043-0j)
actual force: n=  16 MOL[i].f[n]=  -0.000588933516773
all forces: n= 

s=  0 force(s,n)=  (-0.000588933516773-0j)
s=  1 force(s,n)=  (-0.00375605781668-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0485151249656
all forces: n= 

s=  0 force(s,n)=  (-0.0485151249656-0j)
s=  1 force(s,n)=  (-0.0515729254072-0j)
actual force: n=  18 MOL[i].f[n]=  0.0765178710085
all forces: n= 

s=  0 force(s,n)=  (0.0765178710085-0j)
s=  1 force(s,n)=  (0.0750574565393-0j)
actual force: n=  19 MOL[i].f[n]=  0.0457588837222
all forces: n= 

s=  0 force(s,n)=  (0.0457588837222-0j)
s=  1 force(s,n)=  (0.0470154082738-0j)
actual force: n=  20 MOL[i].f[n]=  0.00525077261662
all forces: n= 

s=  0 force(s,n)=  (0.00525077261662-0j)
s=  1 force(s,n)=  (0.00524784427252-0j)
actual force: n=  21 MOL[i].f[n]=  0.0133107406822
all forces: n= 

s=  0 force(s,n)=  (0.0133107406822-0j)
s=  1 force(s,n)=  (0.0121204357045-0j)
actual force: n=  22 MOL[i].f[n]=  0.0533510750968
all forces: n= 

s=  0 force(s,n)=  (0.0533510750968-0j)
s=  1 force(s,n)=  (0.0537080287464-0j)
actual force: n=  23 MOL[i].f[n]=  0.0708258231543
all forces: n= 

s=  0 force(s,n)=  (0.0708258231543-0j)
s=  1 force(s,n)=  (0.0707969479252-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0591669335209
all forces: n= 

s=  0 force(s,n)=  (-0.0591669335209-0j)
s=  1 force(s,n)=  (-0.0577465214069-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0259776166974
all forces: n= 

s=  0 force(s,n)=  (-0.0259776166974-0j)
s=  1 force(s,n)=  (-0.0271591661207-0j)
actual force: n=  26 MOL[i].f[n]=  0.00118133980037
all forces: n= 

s=  0 force(s,n)=  (0.00118133980037-0j)
s=  1 force(s,n)=  (0.00199273235425-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00466036292392
all forces: n= 

s=  0 force(s,n)=  (-0.00466036292392-0j)
s=  1 force(s,n)=  (-0.00428175467182-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0104788255705
all forces: n= 

s=  0 force(s,n)=  (-0.0104788255705-0j)
s=  1 force(s,n)=  (-0.0109681221718-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0111784686362
all forces: n= 

s=  0 force(s,n)=  (-0.0111784686362-0j)
s=  1 force(s,n)=  (-0.0111143675273-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0203248272102
all forces: n= 

s=  0 force(s,n)=  (-0.0203248272102-0j)
s=  1 force(s,n)=  (-0.0198351059014-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00523109618587
all forces: n= 

s=  0 force(s,n)=  (-0.00523109618587-0j)
s=  1 force(s,n)=  (-0.0064757764695-0j)
actual force: n=  32 MOL[i].f[n]=  -0.000840223634831
all forces: n= 

s=  0 force(s,n)=  (-0.000840223634831-0j)
s=  1 force(s,n)=  (-0.000401707753827-0j)
actual force: n=  33 MOL[i].f[n]=  0.0548368688795
all forces: n= 

s=  0 force(s,n)=  (0.0548368688795-0j)
s=  1 force(s,n)=  (0.149819512811-0j)
actual force: n=  34 MOL[i].f[n]=  0.0496252639259
all forces: n= 

s=  0 force(s,n)=  (0.0496252639259-0j)
s=  1 force(s,n)=  (0.0543782137402-0j)
actual force: n=  35 MOL[i].f[n]=  -0.103693487081
all forces: n= 

s=  0 force(s,n)=  (-0.103693487081-0j)
s=  1 force(s,n)=  (-0.0114586498196-0j)
actual force: n=  36 MOL[i].f[n]=  0.0479430989058
all forces: n= 

s=  0 force(s,n)=  (0.0479430989058-0j)
s=  1 force(s,n)=  (0.0329022281926-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0497152521348
all forces: n= 

s=  0 force(s,n)=  (-0.0497152521348-0j)
s=  1 force(s,n)=  (-0.0554199437256-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0138360715798
all forces: n= 

s=  0 force(s,n)=  (-0.0138360715798-0j)
s=  1 force(s,n)=  (-0.0126149146314-0j)
actual force: n=  39 MOL[i].f[n]=  0.0246475323291
all forces: n= 

s=  0 force(s,n)=  (0.0246475323291-0j)
s=  1 force(s,n)=  (-0.0940900719656-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0267691952071
all forces: n= 

s=  0 force(s,n)=  (-0.0267691952071-0j)
s=  1 force(s,n)=  (-0.0188814259305-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0630216419801
all forces: n= 

s=  0 force(s,n)=  (-0.0630216419801-0j)
s=  1 force(s,n)=  (-0.125873240057-0j)
actual force: n=  42 MOL[i].f[n]=  0.000920141017877
all forces: n= 

s=  0 force(s,n)=  (0.000920141017877-0j)
s=  1 force(s,n)=  (0.0236098873879-0j)
actual force: n=  43 MOL[i].f[n]=  0.0203946459726
all forces: n= 

s=  0 force(s,n)=  (0.0203946459726-0j)
s=  1 force(s,n)=  (0.00777974054843-0j)
actual force: n=  44 MOL[i].f[n]=  0.0314196762635
all forces: n= 

s=  0 force(s,n)=  (0.0314196762635-0j)
s=  1 force(s,n)=  (0.0133941172695-0j)
actual force: n=  45 MOL[i].f[n]=  -0.122729464477
all forces: n= 

s=  0 force(s,n)=  (-0.122729464477-0j)
s=  1 force(s,n)=  (-0.0368471145211-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0328962923193
all forces: n= 

s=  0 force(s,n)=  (-0.0328962923193-0j)
s=  1 force(s,n)=  (0.0155886800771-0j)
actual force: n=  47 MOL[i].f[n]=  0.0116045298506
all forces: n= 

s=  0 force(s,n)=  (0.0116045298506-0j)
s=  1 force(s,n)=  (-0.0220655940721-0j)
actual force: n=  48 MOL[i].f[n]=  0.0998961479121
all forces: n= 

s=  0 force(s,n)=  (0.0998961479121-0j)
s=  1 force(s,n)=  (0.0241957911083-0j)
actual force: n=  49 MOL[i].f[n]=  0.0184432599379
all forces: n= 

s=  0 force(s,n)=  (0.0184432599379-0j)
s=  1 force(s,n)=  (0.00727365676738-0j)
actual force: n=  50 MOL[i].f[n]=  -0.00317546743242
all forces: n= 

s=  0 force(s,n)=  (-0.00317546743242-0j)
s=  1 force(s,n)=  (-0.00637062939374-0j)
actual force: n=  51 MOL[i].f[n]=  0.0230264448919
all forces: n= 

s=  0 force(s,n)=  (0.0230264448919-0j)
s=  1 force(s,n)=  (0.0192939964217-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0186553773351
all forces: n= 

s=  0 force(s,n)=  (-0.0186553773351-0j)
s=  1 force(s,n)=  (-0.0169658741839-0j)
actual force: n=  53 MOL[i].f[n]=  -0.179261083566
all forces: n= 

s=  0 force(s,n)=  (-0.179261083566-0j)
s=  1 force(s,n)=  (-0.131679753062-0j)
actual force: n=  54 MOL[i].f[n]=  0.0050490667246
all forces: n= 

s=  0 force(s,n)=  (0.0050490667246-0j)
s=  1 force(s,n)=  (0.0146700789483-0j)
actual force: n=  55 MOL[i].f[n]=  0.0330800148067
all forces: n= 

s=  0 force(s,n)=  (0.0330800148067-0j)
s=  1 force(s,n)=  (0.0127568827095-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0876218529466
all forces: n= 

s=  0 force(s,n)=  (-0.0876218529466-0j)
s=  1 force(s,n)=  (-0.123945473845-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00714581557213
all forces: n= 

s=  0 force(s,n)=  (-0.00714581557213-0j)
s=  1 force(s,n)=  (-0.00569518957025-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00625090475895
all forces: n= 

s=  0 force(s,n)=  (-0.00625090475895-0j)
s=  1 force(s,n)=  (-0.00709272586825-0j)
actual force: n=  59 MOL[i].f[n]=  0.0547367531544
all forces: n= 

s=  0 force(s,n)=  (0.0547367531544-0j)
s=  1 force(s,n)=  (0.0536884023646-0j)
actual force: n=  60 MOL[i].f[n]=  -0.123363263221
all forces: n= 

s=  0 force(s,n)=  (-0.123363263221-0j)
s=  1 force(s,n)=  (-0.0648997903437-0j)
actual force: n=  61 MOL[i].f[n]=  0.0335701941773
all forces: n= 

s=  0 force(s,n)=  (0.0335701941773-0j)
s=  1 force(s,n)=  (0.0182169682379-0j)
actual force: n=  62 MOL[i].f[n]=  0.166822846452
all forces: n= 

s=  0 force(s,n)=  (0.166822846452-0j)
s=  1 force(s,n)=  (0.164550519099-0j)
actual force: n=  63 MOL[i].f[n]=  0.146486771503
all forces: n= 

s=  0 force(s,n)=  (0.146486771503-0j)
s=  1 force(s,n)=  (0.146669877733-0j)
actual force: n=  64 MOL[i].f[n]=  0.00443533233737
all forces: n= 

s=  0 force(s,n)=  (0.00443533233737-0j)
s=  1 force(s,n)=  (0.00507241517687-0j)
actual force: n=  65 MOL[i].f[n]=  0.0227988047093
all forces: n= 

s=  0 force(s,n)=  (0.0227988047093-0j)
s=  1 force(s,n)=  (0.0232802561276-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0621429282542
all forces: n= 

s=  0 force(s,n)=  (-0.0621429282542-0j)
s=  1 force(s,n)=  (-0.0998828181575-0j)
actual force: n=  67 MOL[i].f[n]=  -0.037274944054
all forces: n= 

s=  0 force(s,n)=  (-0.037274944054-0j)
s=  1 force(s,n)=  (-0.0100229456378-0j)
actual force: n=  68 MOL[i].f[n]=  0.0663795172181
all forces: n= 

s=  0 force(s,n)=  (0.0663795172181-0j)
s=  1 force(s,n)=  (0.0779363784038-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0211629612791
all forces: n= 

s=  0 force(s,n)=  (-0.0211629612791-0j)
s=  1 force(s,n)=  (-0.0210706713989-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00267072806479
all forces: n= 

s=  0 force(s,n)=  (-0.00267072806479-0j)
s=  1 force(s,n)=  (-0.00500200173962-0j)
actual force: n=  71 MOL[i].f[n]=  -0.000851669317726
all forces: n= 

s=  0 force(s,n)=  (-0.000851669317726-0j)
s=  1 force(s,n)=  (-0.00184143682758-0j)
actual force: n=  72 MOL[i].f[n]=  0.0091558590496
all forces: n= 

s=  0 force(s,n)=  (0.0091558590496-0j)
s=  1 force(s,n)=  (0.00998861155777-0j)
actual force: n=  73 MOL[i].f[n]=  0.00364729146384
all forces: n= 

s=  0 force(s,n)=  (0.00364729146384-0j)
s=  1 force(s,n)=  (0.0020209859051-0j)
actual force: n=  74 MOL[i].f[n]=  0.019828014029
all forces: n= 

s=  0 force(s,n)=  (0.019828014029-0j)
s=  1 force(s,n)=  (0.0204691459476-0j)
actual force: n=  75 MOL[i].f[n]=  0.0309137927692
all forces: n= 

s=  0 force(s,n)=  (0.0309137927692-0j)
s=  1 force(s,n)=  (0.030300811975-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00771192462984
all forces: n= 

s=  0 force(s,n)=  (-0.00771192462984-0j)
s=  1 force(s,n)=  (-0.00587923815659-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0177522488739
all forces: n= 

s=  0 force(s,n)=  (-0.0177522488739-0j)
s=  1 force(s,n)=  (-0.0172973341108-0j)
half  5.01560601558 -3.29968674229 -0.100717991458 -113.57750362
end  5.01560601558 -4.30686665687 -0.100717991458 0.227557405409
Hopping probability matrix = 

     0.15098348     0.84901652
     0.13847940     0.86152060
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.01560601558 -4.19083866886 -0.100717991458
n= 0 D(0,1,n)=  -1.28009083248
n= 1 D(0,1,n)=  3.91709799631
n= 2 D(0,1,n)=  7.83160071815
n= 3 D(0,1,n)=  1.03367295023
n= 4 D(0,1,n)=  -0.708116288134
n= 5 D(0,1,n)=  -3.7241557012
n= 6 D(0,1,n)=  3.42226674
n= 7 D(0,1,n)=  2.82969950411
n= 8 D(0,1,n)=  -0.0515885713571
n= 9 D(0,1,n)=  10.1358548646
n= 10 D(0,1,n)=  -12.102633079
n= 11 D(0,1,n)=  6.75916183401
n= 12 D(0,1,n)=  -16.250340229
n= 13 D(0,1,n)=  12.2203234828
n= 14 D(0,1,n)=  -4.12713093802
n= 15 D(0,1,n)=  5.17466788449
n= 16 D(0,1,n)=  -6.47285522742
n= 17 D(0,1,n)=  -7.75227183241
n= 18 D(0,1,n)=  2.89591881784
n= 19 D(0,1,n)=  2.50383238224
n= 20 D(0,1,n)=  2.20465407717
n= 21 D(0,1,n)=  0.471991236236
n= 22 D(0,1,n)=  0.0144984038227
n= 23 D(0,1,n)=  -0.495757380076
n= 24 D(0,1,n)=  -1.35843411964
n= 25 D(0,1,n)=  1.12725340226
n= 26 D(0,1,n)=  -0.284512606239
n= 27 D(0,1,n)=  0.824186692109
n= 28 D(0,1,n)=  -4.24439843905
n= 29 D(0,1,n)=  -4.45404790501
n= 30 D(0,1,n)=  -1.20350897298
n= 31 D(0,1,n)=  0.70208715697
n= 32 D(0,1,n)=  0.689417348713
n= 33 D(0,1,n)=  1.55477528523
n= 34 D(0,1,n)=  -3.46460584762
n= 35 D(0,1,n)=  2.2363043245
n= 36 D(0,1,n)=  -1.1897266592
n= 37 D(0,1,n)=  3.40821918239
n= 38 D(0,1,n)=  2.47462729202
n= 39 D(0,1,n)=  -7.48076640582
n= 40 D(0,1,n)=  1.74025160224
n= 41 D(0,1,n)=  -5.04572180826
n= 42 D(0,1,n)=  -0.238792053223
n= 43 D(0,1,n)=  -0.501206867669
n= 44 D(0,1,n)=  -0.0957919277131
n= 45 D(0,1,n)=  -0.412720706584
n= 46 D(0,1,n)=  -2.27416060867
n= 47 D(0,1,n)=  2.03659586424
n= 48 D(0,1,n)=  -3.74776500332
n= 49 D(0,1,n)=  7.56907039668
n= 50 D(0,1,n)=  6.79681810311
n= 51 D(0,1,n)=  1.21162336711
n= 52 D(0,1,n)=  -2.03764439768
n= 53 D(0,1,n)=  -1.61561360628
n= 54 D(0,1,n)=  6.87731125831
n= 55 D(0,1,n)=  -0.116968226014
n= 56 D(0,1,n)=  -3.56587506148
n= 57 D(0,1,n)=  0.595747325118
n= 58 D(0,1,n)=  -6.59724148593
n= 59 D(0,1,n)=  1.57263754209
n= 60 D(0,1,n)=  -0.133405001796
n= 61 D(0,1,n)=  -0.418801840875
n= 62 D(0,1,n)=  -2.85803357952
n= 63 D(0,1,n)=  0.445168472415
n= 64 D(0,1,n)=  -0.0525406870096
n= 65 D(0,1,n)=  0.0247622142829
n= 66 D(0,1,n)=  -8.95415694145
n= 67 D(0,1,n)=  2.31885481757
n= 68 D(0,1,n)=  -1.87145698798
n= 69 D(0,1,n)=  7.65422862279
n= 70 D(0,1,n)=  0.264259234961
n= 71 D(0,1,n)=  2.26776034815
n= 72 D(0,1,n)=  0.12628198548
n= 73 D(0,1,n)=  0.031105498973
n= 74 D(0,1,n)=  0.350238380771
n= 75 D(0,1,n)=  -0.173988576546
n= 76 D(0,1,n)=  0.344619933745
n= 77 D(0,1,n)=  0.69737985832
v=  [-0.00039703419507236434, -3.7696532168428653e-06, 0.00049457608980760671, -0.00023741374716953527, 0.00010646986701592309, -0.00014784976541866438, 0.00010922351306133164, 0.00067659808950070008, -0.00058475180868974136, -0.00017240388547670168, -0.00064300629005096274, 0.00048866818134579563, 0.0011749181603514206, 0.00023797434373719784, 5.0528062596453785e-05, -0.0012294302546812495, -0.00050578073923594562, -0.00014740685889342035, -0.0026715154030612174, -0.001070135855947276, -0.0010741815916114048, -0.0016083256028319812, -0.0017893639892763596, -0.00056227683785505455, 0.0011783878785816047, -0.0026864914357835686, 0.0010965696841675862, 0.0016346438585813656, -0.00082328332435687389, -0.0022303627392409446, -0.00080662264576984754, 0.0007151451190315737, 0.0014388539069189537, 0.0004807184824996496, 0.00021605460461977379, -0.00032011074551596989, -0.0013300503068247613, -0.00093342754427511664, 0.00082532969524930764, -0.00027234034070674649, 0.00028656385074485476, 0.00039462822436235286, 0.0020923518985523841, -0.0028699512965275993, -0.0017712129232008687, -0.0007255328101042404, -0.00038849324635459271, 0.00070742264538802761, 0.00037781330202596241, 0.00074533985427709365, -0.00030966787930531076, 0.00028081458408393936, 0.00063826813253872836, 4.617854131010788e-05, 0.00085942627845239118, 1.55775866208912e-05, 0.00056785753105102808, -0.0025465842346069872, 0.0020464050800134935, -0.00083471603971812798, -0.00087189421450632038, -0.0011561430402487684, -0.000241568588577567, 0.0010763878655439131, 0.0019941804640626025, -0.0017069092442646133, 0.00052576692583325587, -4.3304785882922721e-05, -0.00056281128518101745, 0.0023100352803891223, 0.0011493161236031321, 0.0023738264050783089, 6.2406502517253651e-05, -0.00046570211638567889, -0.00076856403528262546, 0.0013565093548650016, 0.0015651670739284963, -0.0021256519245721637]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999697
Pold_max = 1.9998511
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998511
den_err = 1.9996131
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999893
Pold_max = 1.9999697
den_err = 1.9999314
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999930
Pold_max = 1.9999893
den_err = 1.9999955
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999955
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999930
Pold_max = 1.9999930
den_err = 1.9999955
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999829
Pold_max = 1.9999998
den_err = 0.39999909
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998839
Pold_max = 1.6006881
den_err = 0.31999518
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9487161
Pold_max = 1.4817399
den_err = 0.25597633
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5313912
Pold_max = 1.3974042
den_err = 0.19331170
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5174655
Pold_max = 1.3473072
den_err = 0.12748994
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5085565
Pold_max = 1.3324055
den_err = 0.10420625
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5026239
Pold_max = 1.3618211
den_err = 0.084529846
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4985956
Pold_max = 1.3911682
den_err = 0.068318446
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4958292
Pold_max = 1.4134593
den_err = 0.055113252
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4939158
Pold_max = 1.4304866
den_err = 0.044418271
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4925860
Pold_max = 1.4435551
den_err = 0.035782773
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4916584
Pold_max = 1.4536272
den_err = 0.028821850
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4910093
Pold_max = 1.4614190
den_err = 0.023215896
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4905534
Pold_max = 1.4674669
den_err = 0.018703273
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4902316
Pold_max = 1.4721753
den_err = 0.015071448
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4900026
Pold_max = 1.4758510
den_err = 0.012148546
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4898375
Pold_max = 1.4787271
den_err = 0.0097959360
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4897163
Pold_max = 1.4809822
den_err = 0.0079019783
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4896250
Pold_max = 1.4827533
den_err = 0.0063768590
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4895538
Pold_max = 1.4841459
den_err = 0.0051483629
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4894962
Pold_max = 1.4852417
den_err = 0.0041584445
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4894475
Pold_max = 1.4861041
den_err = 0.0033604546
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4894048
Pold_max = 1.4867825
den_err = 0.0027169042
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4893659
Pold_max = 1.4873155
den_err = 0.0021976636
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4893296
Pold_max = 1.4877334
den_err = 0.0017785151
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4892952
Pold_max = 1.4880599
den_err = 0.0014399892
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4892620
Pold_max = 1.4883138
den_err = 0.0011664301
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4892299
Pold_max = 1.4885101
den_err = 0.00095942362
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4891987
Pold_max = 1.4886605
den_err = 0.00082003003
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4891685
Pold_max = 1.4887744
den_err = 0.00070690329
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4891391
Pold_max = 1.4888592
den_err = 0.00062182605
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4891108
Pold_max = 1.4889211
den_err = 0.00055389166
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4890834
Pold_max = 1.4889647
den_err = 0.00049343072
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4890571
Pold_max = 1.4889939
den_err = 0.00043965674
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4890320
Pold_max = 1.4890118
den_err = 0.00039185005
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4890079
Pold_max = 1.4890209
den_err = 0.00034935766
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4889850
Pold_max = 1.4890231
den_err = 0.00031159087
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4889633
Pold_max = 1.4890201
den_err = 0.00027802156
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4889427
Pold_max = 1.4890130
den_err = 0.00024817777
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4889233
Pold_max = 1.4890031
den_err = 0.00022163897
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4889050
Pold_max = 1.4889910
den_err = 0.00019803130
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4888878
Pold_max = 1.4889775
den_err = 0.00017702294
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4888717
Pold_max = 1.4889630
den_err = 0.00015831975
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4888565
Pold_max = 1.4889480
den_err = 0.00014166124
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4888424
Pold_max = 1.4889327
den_err = 0.00012681682
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4888292
Pold_max = 1.4889175
den_err = 0.00011358246
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4888168
Pold_max = 1.4889024
den_err = 0.00010177764
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4888054
Pold_max = 1.4888878
den_err = 9.1242638e-05
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4887947
Pold_max = 1.4888736
den_err = 8.1836126e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4887847
Pold_max = 1.4888599
den_err = 7.3432995e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4887755
Pold_max = 1.4888469
den_err = 6.5922470e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4887669
Pold_max = 1.4888345
den_err = 5.9909171e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4887590
Pold_max = 1.4888227
den_err = 5.4890385e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4887516
Pold_max = 1.4888115
den_err = 5.0263184e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4887448
Pold_max = 1.4888010
den_err = 4.6002929e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4887385
Pold_max = 1.4887911
den_err = 4.2609209e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4887326
Pold_max = 1.4887819
den_err = 3.9998865e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4887272
Pold_max = 1.4887732
den_err = 3.7531858e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4887222
Pold_max = 1.4887651
den_err = 3.5202899e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4887176
Pold_max = 1.4887575
den_err = 3.3006438e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4887134
Pold_max = 1.4887505
den_err = 3.0936766e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4887094
Pold_max = 1.4887439
den_err = 2.8988109e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4887058
Pold_max = 1.4887378
den_err = 2.7154694e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4887024
Pold_max = 1.4887321
den_err = 2.5430808e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4886993
Pold_max = 1.4887268
den_err = 2.3810843e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4886964
Pold_max = 1.4887220
den_err = 2.2289324e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4886938
Pold_max = 1.4887174
den_err = 2.0860942e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4886914
Pold_max = 1.4887132
den_err = 1.9520567e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4886891
Pold_max = 1.4887093
den_err = 1.8263264e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4886870
Pold_max = 1.4887057
den_err = 1.7084300e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4886851
Pold_max = 1.4887024
den_err = 1.5979150e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4886834
Pold_max = 1.4886993
den_err = 1.4943496e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4886817
Pold_max = 1.4886965
den_err = 1.3973228e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4886802
Pold_max = 1.4886939
den_err = 1.3064444e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4886789
Pold_max = 1.4886914
den_err = 1.2213439e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4886776
Pold_max = 1.4886892
den_err = 1.1416707e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4886764
Pold_max = 1.4886871
den_err = 1.0670929e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4886753
Pold_max = 1.4886852
den_err = 9.9729726e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9260000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.67918
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3240000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.95966
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3380000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.332
actual force: n=  0 MOL[i].f[n]=  -0.0592983664429
all forces: n= 

s=  0 force(s,n)=  (-0.0592983664429-0j)
s=  1 force(s,n)=  (-0.0668825338962-0j)
actual force: n=  1 MOL[i].f[n]=  -0.10302197347
all forces: n= 

s=  0 force(s,n)=  (-0.10302197347-0j)
s=  1 force(s,n)=  (-0.099188636793-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0335526771977
all forces: n= 

s=  0 force(s,n)=  (-0.0335526771977-0j)
s=  1 force(s,n)=  (-0.0256841770784-0j)
actual force: n=  3 MOL[i].f[n]=  -0.098031885558
all forces: n= 

s=  0 force(s,n)=  (-0.098031885558-0j)
s=  1 force(s,n)=  (-0.0872194458165-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0498009719591
all forces: n= 

s=  0 force(s,n)=  (-0.0498009719591-0j)
s=  1 force(s,n)=  (-0.0493772993513-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0557472418345
all forces: n= 

s=  0 force(s,n)=  (-0.0557472418345-0j)
s=  1 force(s,n)=  (-0.0515048208844-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0722421835188
all forces: n= 

s=  0 force(s,n)=  (-0.0722421835188-0j)
s=  1 force(s,n)=  (-0.0969540541696-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0362929171757
all forces: n= 

s=  0 force(s,n)=  (-0.0362929171757-0j)
s=  1 force(s,n)=  (-0.0564627596866-0j)
actual force: n=  8 MOL[i].f[n]=  0.0580190428836
all forces: n= 

s=  0 force(s,n)=  (0.0580190428836-0j)
s=  1 force(s,n)=  (0.0648292666641-0j)
actual force: n=  9 MOL[i].f[n]=  0.0378872429919
all forces: n= 

s=  0 force(s,n)=  (0.0378872429919-0j)
s=  1 force(s,n)=  (0.0418140577501-0j)
actual force: n=  10 MOL[i].f[n]=  0.081704007428
all forces: n= 

s=  0 force(s,n)=  (0.081704007428-0j)
s=  1 force(s,n)=  (0.0794684592464-0j)
actual force: n=  11 MOL[i].f[n]=  0.0273002271436
all forces: n= 

s=  0 force(s,n)=  (0.0273002271436-0j)
s=  1 force(s,n)=  (0.0128031277007-0j)
actual force: n=  12 MOL[i].f[n]=  0.0617309190659
all forces: n= 

s=  0 force(s,n)=  (0.0617309190659-0j)
s=  1 force(s,n)=  (0.0501760041187-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0220586443281
all forces: n= 

s=  0 force(s,n)=  (-0.0220586443281-0j)
s=  1 force(s,n)=  (-0.0204156132838-0j)
actual force: n=  14 MOL[i].f[n]=  0.0226317194006
all forces: n= 

s=  0 force(s,n)=  (0.0226317194006-0j)
s=  1 force(s,n)=  (0.0224833641528-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0321352391902
all forces: n= 

s=  0 force(s,n)=  (-0.0321352391902-0j)
s=  1 force(s,n)=  (-0.0254019492697-0j)
actual force: n=  16 MOL[i].f[n]=  0.0237652042991
all forces: n= 

s=  0 force(s,n)=  (0.0237652042991-0j)
s=  1 force(s,n)=  (0.020350548613-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0254905810257
all forces: n= 

s=  0 force(s,n)=  (-0.0254905810257-0j)
s=  1 force(s,n)=  (-0.0284809087175-0j)
actual force: n=  18 MOL[i].f[n]=  0.108106837104
all forces: n= 

s=  0 force(s,n)=  (0.108106837104-0j)
s=  1 force(s,n)=  (0.106524554385-0j)
actual force: n=  19 MOL[i].f[n]=  0.0725067824121
all forces: n= 

s=  0 force(s,n)=  (0.0725067824121-0j)
s=  1 force(s,n)=  (0.0737018499575-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00179877651967
all forces: n= 

s=  0 force(s,n)=  (-0.00179877651967-0j)
s=  1 force(s,n)=  (-0.00193018974077-0j)
actual force: n=  21 MOL[i].f[n]=  0.0220355262627
all forces: n= 

s=  0 force(s,n)=  (0.0220355262627-0j)
s=  1 force(s,n)=  (0.0209473900107-0j)
actual force: n=  22 MOL[i].f[n]=  0.08164296936
all forces: n= 

s=  0 force(s,n)=  (0.08164296936-0j)
s=  1 force(s,n)=  (0.0815708618292-0j)
actual force: n=  23 MOL[i].f[n]=  0.0959272074231
all forces: n= 

s=  0 force(s,n)=  (0.0959272074231-0j)
s=  1 force(s,n)=  (0.0960850966529-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0627369947921
all forces: n= 

s=  0 force(s,n)=  (-0.0627369947921-0j)
s=  1 force(s,n)=  (-0.0611316338103-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0280286522682
all forces: n= 

s=  0 force(s,n)=  (-0.0280286522682-0j)
s=  1 force(s,n)=  (-0.029337682664-0j)
actual force: n=  26 MOL[i].f[n]=  0.000453992656745
all forces: n= 

s=  0 force(s,n)=  (0.000453992656745-0j)
s=  1 force(s,n)=  (0.00137295606478-0j)
actual force: n=  27 MOL[i].f[n]=  0.00183222537667
all forces: n= 

s=  0 force(s,n)=  (0.00183222537667-0j)
s=  1 force(s,n)=  (0.002171045321-0j)
actual force: n=  28 MOL[i].f[n]=  0.00439824715848
all forces: n= 

s=  0 force(s,n)=  (0.00439824715848-0j)
s=  1 force(s,n)=  (0.00410257425461-0j)
actual force: n=  29 MOL[i].f[n]=  0.018151196896
all forces: n= 

s=  0 force(s,n)=  (0.018151196896-0j)
s=  1 force(s,n)=  (0.0182074063841-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0119761297568
all forces: n= 

s=  0 force(s,n)=  (-0.0119761297568-0j)
s=  1 force(s,n)=  (-0.0116327800587-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00649683582504
all forces: n= 

s=  0 force(s,n)=  (-0.00649683582504-0j)
s=  1 force(s,n)=  (-0.00764860091697-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0100523533024
all forces: n= 

s=  0 force(s,n)=  (-0.0100523533024-0j)
s=  1 force(s,n)=  (-0.009571087018-0j)
actual force: n=  33 MOL[i].f[n]=  0.05496654957
all forces: n= 

s=  0 force(s,n)=  (0.05496654957-0j)
s=  1 force(s,n)=  (0.149118031456-0j)
actual force: n=  34 MOL[i].f[n]=  0.0470034233088
all forces: n= 

s=  0 force(s,n)=  (0.0470034233088-0j)
s=  1 force(s,n)=  (0.0513735206056-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0884995865473
all forces: n= 

s=  0 force(s,n)=  (-0.0884995865473-0j)
s=  1 force(s,n)=  (0.00642861963867-0j)
actual force: n=  36 MOL[i].f[n]=  0.0500926678596
all forces: n= 

s=  0 force(s,n)=  (0.0500926678596-0j)
s=  1 force(s,n)=  (0.0363001978571-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0501337913967
all forces: n= 

s=  0 force(s,n)=  (-0.0501337913967-0j)
s=  1 force(s,n)=  (-0.0576460542691-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0161546706941
all forces: n= 

s=  0 force(s,n)=  (-0.0161546706941-0j)
s=  1 force(s,n)=  (-0.015879600619-0j)
actual force: n=  39 MOL[i].f[n]=  0.0283259760723
all forces: n= 

s=  0 force(s,n)=  (0.0283259760723-0j)
s=  1 force(s,n)=  (-0.0966752833634-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0716950823658
all forces: n= 

s=  0 force(s,n)=  (-0.0716950823658-0j)
s=  1 force(s,n)=  (-0.0568380416981-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0811786097805
all forces: n= 

s=  0 force(s,n)=  (-0.0811786097805-0j)
s=  1 force(s,n)=  (-0.137698133009-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0165928528286
all forces: n= 

s=  0 force(s,n)=  (-0.0165928528286-0j)
s=  1 force(s,n)=  (0.00878034471344-0j)
actual force: n=  43 MOL[i].f[n]=  0.0705386275369
all forces: n= 

s=  0 force(s,n)=  (0.0705386275369-0j)
s=  1 force(s,n)=  (0.0503000811044-0j)
actual force: n=  44 MOL[i].f[n]=  0.0469418695956
all forces: n= 

s=  0 force(s,n)=  (0.0469418695956-0j)
s=  1 force(s,n)=  (0.0245202616394-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0943463461664
all forces: n= 

s=  0 force(s,n)=  (-0.0943463461664-0j)
s=  1 force(s,n)=  (6.78318036956e-05-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0279618439882
all forces: n= 

s=  0 force(s,n)=  (-0.0279618439882-0j)
s=  1 force(s,n)=  (0.0220652378377-0j)
actual force: n=  47 MOL[i].f[n]=  -0.00720786334324
all forces: n= 

s=  0 force(s,n)=  (-0.00720786334324-0j)
s=  1 force(s,n)=  (-0.0413636461094-0j)
actual force: n=  48 MOL[i].f[n]=  0.0719367879214
all forces: n= 

s=  0 force(s,n)=  (0.0719367879214-0j)
s=  1 force(s,n)=  (-0.00811107667548-0j)
actual force: n=  49 MOL[i].f[n]=  0.0112090979713
all forces: n= 

s=  0 force(s,n)=  (0.0112090979713-0j)
s=  1 force(s,n)=  (-0.000410623071493-0j)
actual force: n=  50 MOL[i].f[n]=  -0.00969521759679
all forces: n= 

s=  0 force(s,n)=  (-0.00969521759679-0j)
s=  1 force(s,n)=  (-0.0164409913415-0j)
actual force: n=  51 MOL[i].f[n]=  0.0246859443158
all forces: n= 

s=  0 force(s,n)=  (0.0246859443158-0j)
s=  1 force(s,n)=  (0.0210770953022-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0224906496141
all forces: n= 

s=  0 force(s,n)=  (-0.0224906496141-0j)
s=  1 force(s,n)=  (-0.0195129017704-0j)
actual force: n=  53 MOL[i].f[n]=  -0.158811684083
all forces: n= 

s=  0 force(s,n)=  (-0.158811684083-0j)
s=  1 force(s,n)=  (-0.1115934551-0j)
actual force: n=  54 MOL[i].f[n]=  0.0226803712442
all forces: n= 

s=  0 force(s,n)=  (0.0226803712442-0j)
s=  1 force(s,n)=  (0.0324299932268-0j)
actual force: n=  55 MOL[i].f[n]=  0.0298299418128
all forces: n= 

s=  0 force(s,n)=  (0.0298299418128-0j)
s=  1 force(s,n)=  (0.00926190280574-0j)
actual force: n=  56 MOL[i].f[n]=  -0.116671414688
all forces: n= 

s=  0 force(s,n)=  (-0.116671414688-0j)
s=  1 force(s,n)=  (-0.150800073769-0j)
actual force: n=  57 MOL[i].f[n]=  -5.61994011727e-05
all forces: n= 

s=  0 force(s,n)=  (-5.61994011727e-05-0j)
s=  1 force(s,n)=  (0.00106602115236-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00627596730284
all forces: n= 

s=  0 force(s,n)=  (-0.00627596730284-0j)
s=  1 force(s,n)=  (-0.00672494423561-0j)
actual force: n=  59 MOL[i].f[n]=  0.0668664977413
all forces: n= 

s=  0 force(s,n)=  (0.0668664977413-0j)
s=  1 force(s,n)=  (0.0658759878613-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0766544944619
all forces: n= 

s=  0 force(s,n)=  (-0.0766544944619-0j)
s=  1 force(s,n)=  (-0.0162315966876-0j)
actual force: n=  61 MOL[i].f[n]=  0.0350453068782
all forces: n= 

s=  0 force(s,n)=  (0.0350453068782-0j)
s=  1 force(s,n)=  (0.018041015175-0j)
actual force: n=  62 MOL[i].f[n]=  0.155997820047
all forces: n= 

s=  0 force(s,n)=  (0.155997820047-0j)
s=  1 force(s,n)=  (0.154985617355-0j)
actual force: n=  63 MOL[i].f[n]=  0.131889802034
all forces: n= 

s=  0 force(s,n)=  (0.131889802034-0j)
s=  1 force(s,n)=  (0.132119379833-0j)
actual force: n=  64 MOL[i].f[n]=  0.00571200087054
all forces: n= 

s=  0 force(s,n)=  (0.00571200087054-0j)
s=  1 force(s,n)=  (0.00628444757599-0j)
actual force: n=  65 MOL[i].f[n]=  0.0223604864445
all forces: n= 

s=  0 force(s,n)=  (0.0223604864445-0j)
s=  1 force(s,n)=  (0.0228792671095-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0670549761161
all forces: n= 

s=  0 force(s,n)=  (-0.0670549761161-0j)
s=  1 force(s,n)=  (-0.107596928668-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0293382721507
all forces: n= 

s=  0 force(s,n)=  (-0.0293382721507-0j)
s=  1 force(s,n)=  (-0.00153828374055-0j)
actual force: n=  68 MOL[i].f[n]=  0.0755136913132
all forces: n= 

s=  0 force(s,n)=  (0.0755136913132-0j)
s=  1 force(s,n)=  (0.0857228903403-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0510596254029
all forces: n= 

s=  0 force(s,n)=  (-0.0510596254029-0j)
s=  1 force(s,n)=  (-0.0510190496475-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00676489356699
all forces: n= 

s=  0 force(s,n)=  (-0.00676489356699-0j)
s=  1 force(s,n)=  (-0.00912594798793-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00699483937043
all forces: n= 

s=  0 force(s,n)=  (-0.00699483937043-0j)
s=  1 force(s,n)=  (-0.00802333069615-0j)
actual force: n=  72 MOL[i].f[n]=  0.00911572561707
all forces: n= 

s=  0 force(s,n)=  (0.00911572561707-0j)
s=  1 force(s,n)=  (0.0100000427068-0j)
actual force: n=  73 MOL[i].f[n]=  0.00327409658947
all forces: n= 

s=  0 force(s,n)=  (0.00327409658947-0j)
s=  1 force(s,n)=  (0.00174275974162-0j)
actual force: n=  74 MOL[i].f[n]=  0.0243824247734
all forces: n= 

s=  0 force(s,n)=  (0.0243824247734-0j)
s=  1 force(s,n)=  (0.0251045404906-0j)
actual force: n=  75 MOL[i].f[n]=  0.0168987182001
all forces: n= 

s=  0 force(s,n)=  (0.0168987182001-0j)
s=  1 force(s,n)=  (0.0162643424256-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00626921021406
all forces: n= 

s=  0 force(s,n)=  (-0.00626921021406-0j)
s=  1 force(s,n)=  (-0.00403586927799-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00269066033523
all forces: n= 

s=  0 force(s,n)=  (-0.00269066033523-0j)
s=  1 force(s,n)=  (-0.00232798797048-0j)
half  5.01085774063 -5.19801858344 -0.098031885558 -113.564866127
end  5.01085774063 -6.17833743902 -0.098031885558 0.215399280367
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.01085774063 -6.17833743902 -0.098031885558
n= 0 D(0,1,n)=  0.236769967339
n= 1 D(0,1,n)=  0.170209969972
n= 2 D(0,1,n)=  4.4820992357
n= 3 D(0,1,n)=  0.445293107582
n= 4 D(0,1,n)=  -0.529220950266
n= 5 D(0,1,n)=  1.45884734272
n= 6 D(0,1,n)=  -1.65735682243
n= 7 D(0,1,n)=  2.56471856633
n= 8 D(0,1,n)=  0.165083785573
n= 9 D(0,1,n)=  3.10985014084
n= 10 D(0,1,n)=  -7.80439052347
n= 11 D(0,1,n)=  4.65563187101
n= 12 D(0,1,n)=  -9.97774850451
n= 13 D(0,1,n)=  9.57565452391
n= 14 D(0,1,n)=  -2.97166571285
n= 15 D(0,1,n)=  0.882510689615
n= 16 D(0,1,n)=  -1.88089534002
n= 17 D(0,1,n)=  -1.37643005189
n= 18 D(0,1,n)=  1.41769770778
n= 19 D(0,1,n)=  2.34009847896
n= 20 D(0,1,n)=  0.200727001718
n= 21 D(0,1,n)=  0.0733125781339
n= 22 D(0,1,n)=  -0.110646252481
n= 23 D(0,1,n)=  -0.074857008482
n= 24 D(0,1,n)=  1.00346826685
n= 25 D(0,1,n)=  -0.614105299099
n= 26 D(0,1,n)=  0.386755360422
n= 27 D(0,1,n)=  0.35800645087
n= 28 D(0,1,n)=  -2.99033034855
n= 29 D(0,1,n)=  -2.9250856157
n= 30 D(0,1,n)=  1.5547295447
n= 31 D(0,1,n)=  -0.355148066848
n= 32 D(0,1,n)=  -0.990853273548
n= 33 D(0,1,n)=  2.59271532523
n= 34 D(0,1,n)=  -1.3514932145
n= 35 D(0,1,n)=  -1.70470157655
n= 36 D(0,1,n)=  -0.171691862528
n= 37 D(0,1,n)=  0.12977869989
n= 38 D(0,1,n)=  0.698404786661
n= 39 D(0,1,n)=  -0.890229275693
n= 40 D(0,1,n)=  -0.158012834714
n= 41 D(0,1,n)=  -6.86399578082
n= 42 D(0,1,n)=  -0.16836596861
n= 43 D(0,1,n)=  -0.159309541196
n= 44 D(0,1,n)=  0.043282084046
n= 45 D(0,1,n)=  4.45475544815
n= 46 D(0,1,n)=  0.606271550382
n= 47 D(0,1,n)=  6.84792809378
n= 48 D(0,1,n)=  2.41185082537
n= 49 D(0,1,n)=  -5.54141099553
n= 50 D(0,1,n)=  -4.41233674519
n= 51 D(0,1,n)=  -1.39993086215
n= 52 D(0,1,n)=  -0.659178050167
n= 53 D(0,1,n)=  -1.68157162689
n= 54 D(0,1,n)=  -3.23806504018
n= 55 D(0,1,n)=  2.89165769218
n= 56 D(0,1,n)=  5.97408226851
n= 57 D(0,1,n)=  0.246937903257
n= 58 D(0,1,n)=  6.27775671561
n= 59 D(0,1,n)=  -2.34731446952
n= 60 D(0,1,n)=  -0.752666666922
n= 61 D(0,1,n)=  0.301611899483
n= 62 D(0,1,n)=  1.09891247406
n= 63 D(0,1,n)=  -0.0520318579057
n= 64 D(0,1,n)=  0.0423851130673
n= 65 D(0,1,n)=  0.203558805596
n= 66 D(0,1,n)=  3.88038345398
n= 67 D(0,1,n)=  -3.3294607461
n= 68 D(0,1,n)=  0.618522162304
n= 69 D(0,1,n)=  -4.10929257226
n= 70 D(0,1,n)=  0.80097607113
n= 71 D(0,1,n)=  -1.08709788796
n= 72 D(0,1,n)=  -0.0963000162623
n= 73 D(0,1,n)=  -0.0574369638148
n= 74 D(0,1,n)=  -0.0960426863598
n= 75 D(0,1,n)=  -0.154601960253
n= 76 D(0,1,n)=  -0.160080154133
n= 77 D(0,1,n)=  -0.301882836341
v=  [-0.00045120194054022018, -9.7877946097218673e-05, 0.00046392646171105034, -0.00032696370517303752, 6.0977781230887391e-05, -0.00019877363714341617, 4.3231877142416012e-05, 0.00064344531282598254, -0.00053175269698182558, -0.00013779472745146967, -0.00056837148738192391, 0.00051360633468518636, 0.0012313079888077783, 0.00021782426030313558, 7.1201637427099193e-05, -0.0012587850845259666, -0.00048407175103466808, -0.0001706919405517538, -0.0014947655901026017, -0.00028089490757409336, -0.0010937613886878854, -0.0013684674948464888, -0.00090067506360520539, 0.00048189692965680878, 0.00049549169121066046, -0.0029915851023602155, 0.0011015114231752235, 0.0016545877485983906, -0.00077540812367831574, -0.0020327858040117995, -0.0009369835815702792, 0.00064442664694659561, 0.0013294334004531065, 0.00052377437684039024, 0.00025287289580716197, -0.00038943343135646802, -0.00078478842410414072, -0.0014791370593180806, 0.00064948507499316673, -0.00025015229647973607, 0.00023040431525935649, 0.00033104013901268439, 0.0019117376378311281, -0.0021021338394276259, -0.0012602476804256222, -0.00081171610943475659, -0.00041403577203985657, 0.00070083842173459404, 0.00044352596582507449, 0.0007555791172156386, -0.00031852424602401159, 0.00030336464791439464, 0.00061772342183621259, -9.889241758371518e-05, 0.0008801442956654302, 4.2826578327813915e-05, 0.00046128077568140122, -0.0025471959686710842, 0.0019780907758715958, -0.00010686994951715559, -0.00094191639882697188, -0.0011241299279710357, -9.9068032209554083e-05, 0.0025120167677694402, 0.0020563559576398942, -0.0014635139239866954, 0.00046451368908341121, -7.0104648234152708e-05, -0.00049383119929064987, 0.0017542480031726177, 0.001075679825910185, 0.0022976871326574767, 0.00016163175692494522, -0.00043006336630780208, -0.0005031597874090352, 0.0015404529796523487, 0.0014969263211286503, -0.0021549399338325909]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999685
Pold_max = 1.9998250
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998250
den_err = 1.9995310
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999899
Pold_max = 1.9999685
den_err = 1.9999299
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999955
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999935
Pold_max = 1.9999899
den_err = 1.9999955
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999955
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999936
Pold_max = 1.9999935
den_err = 1.9999955
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999843
Pold_max = 1.9999998
den_err = 0.39999910
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998949
Pold_max = 1.6006918
den_err = 0.31999556
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9460634
Pold_max = 1.4807987
den_err = 0.25597858
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5408735
Pold_max = 1.3942007
den_err = 0.19268005
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5268820
Pold_max = 1.3444453
den_err = 0.12774080
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5179923
Pold_max = 1.3320301
den_err = 0.10459397
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5121273
Pold_max = 1.3667654
den_err = 0.084925112
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5081882
Pold_max = 1.3970108
den_err = 0.068677205
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5055175
Pold_max = 1.4200341
den_err = 0.055423940
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5036979
Pold_max = 1.4376649
den_err = 0.044681574
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5024560
Pold_max = 1.4512354
den_err = 0.036003651
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5016088
Pold_max = 1.4617279
den_err = 0.029006336
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5010320
Pold_max = 1.4698735
den_err = 0.023369832
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5006406
Pold_max = 1.4762206
den_err = 0.018831853
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5003758
Pold_max = 1.4811829
den_err = 0.015179108
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5001972
Pold_max = 1.4850744
den_err = 0.012238993
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5000765
Pold_max = 1.4881347
den_err = 0.0098722279
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4999945
Pold_max = 1.4905472
den_err = 0.0079666215
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4999377
Pold_max = 1.4924531
den_err = 0.0064318980
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4998971
Pold_max = 1.4939613
den_err = 0.0051954622
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4998664
Pold_max = 1.4951566
den_err = 0.0041989582
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4998417
Pold_max = 1.4961047
den_err = 0.0033954845
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4998201
Pold_max = 1.4968570
den_err = 0.0027473475
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4998002
Pold_max = 1.4974540
den_err = 0.0022242525
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4997808
Pold_max = 1.4979272
den_err = 0.0018018482
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4997613
Pold_max = 1.4983018
den_err = 0.0014605573
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4997417
Pold_max = 1.4985976
den_err = 0.0011846373
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4997217
Pold_max = 1.4988303
den_err = 0.00096142547
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4997014
Pold_max = 1.4990126
den_err = 0.00082895652
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4996809
Pold_max = 1.4991544
den_err = 0.00073322874
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4996604
Pold_max = 1.4992638
den_err = 0.00064915203
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4996400
Pold_max = 1.4993472
den_err = 0.00057527312
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4996198
Pold_max = 1.4994099
den_err = 0.00051031168
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4996001
Pold_max = 1.4994559
den_err = 0.00045344292
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4995808
Pold_max = 1.4994887
den_err = 0.00040485631
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4995621
Pold_max = 1.4995109
den_err = 0.00036160713
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4995441
Pold_max = 1.4995249
den_err = 0.00032310892
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4995268
Pold_max = 1.4995324
den_err = 0.00028883533
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4995102
Pold_max = 1.4995347
den_err = 0.00025831569
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4994944
Pold_max = 1.4995331
den_err = 0.00023113039
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4994794
Pold_max = 1.4995285
den_err = 0.00020690609
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4994653
Pold_max = 1.4995217
den_err = 0.00018531116
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4994519
Pold_max = 1.4995133
den_err = 0.00016605141
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4994392
Pold_max = 1.4995037
den_err = 0.00014886601
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4994274
Pold_max = 1.4994933
den_err = 0.00013352386
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4994162
Pold_max = 1.4994825
den_err = 0.00011982023
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4994058
Pold_max = 1.4994715
den_err = 0.00010757380
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4993960
Pold_max = 1.4994604
den_err = 9.6623920e-05
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4993869
Pold_max = 1.4994495
den_err = 8.6828251e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4993784
Pold_max = 1.4994388
den_err = 7.8060631e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4993704
Pold_max = 1.4994284
den_err = 7.0209187e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4993631
Pold_max = 1.4994184
den_err = 6.3174674e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4993562
Pold_max = 1.4994088
den_err = 5.6869003e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4993498
Pold_max = 1.4993997
den_err = 5.1213940e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4993439
Pold_max = 1.4993910
den_err = 4.6270389e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4993384
Pold_max = 1.4993827
den_err = 4.3436133e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4993333
Pold_max = 1.4993750
den_err = 4.0757440e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4993285
Pold_max = 1.4993676
den_err = 3.8228551e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4993241
Pold_max = 1.4993608
den_err = 3.5843434e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4993201
Pold_max = 1.4993543
den_err = 3.3595899e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4993163
Pold_max = 1.4993483
den_err = 3.1479687e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4993128
Pold_max = 1.4993426
den_err = 2.9488543e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4993096
Pold_max = 1.4993374
den_err = 2.7616280e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4993066
Pold_max = 1.4993325
den_err = 2.5856819e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4993038
Pold_max = 1.4993279
den_err = 2.4204233e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4993013
Pold_max = 1.4993236
den_err = 2.2652765e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4992989
Pold_max = 1.4993197
den_err = 2.1196857e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4992967
Pold_max = 1.4993160
den_err = 1.9831159e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4992947
Pold_max = 1.4993126
den_err = 1.8550537e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4992929
Pold_max = 1.4993094
den_err = 1.7350083e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4992911
Pold_max = 1.4993065
den_err = 1.6225113e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4992895
Pold_max = 1.4993037
den_err = 1.5171169e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4992881
Pold_max = 1.4993012
den_err = 1.4184012e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4992867
Pold_max = 1.4992989
den_err = 1.3259624e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4992854
Pold_max = 1.4992967
den_err = 1.2394195e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4992843
Pold_max = 1.4992947
den_err = 1.1584125e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4992832
Pold_max = 1.4992929
den_err = 1.0826010e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4992822
Pold_max = 1.4992911
den_err = 1.0116635e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4992813
Pold_max = 1.4992895
den_err = 9.4529709e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8640000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7140000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.00359
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3070000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.28016
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3220000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.207
actual force: n=  0 MOL[i].f[n]=  -0.0654917225577
all forces: n= 

s=  0 force(s,n)=  (-0.0654917225577-0j)
s=  1 force(s,n)=  (-0.0719987144335-0j)
actual force: n=  1 MOL[i].f[n]=  -0.115809295423
all forces: n= 

s=  0 force(s,n)=  (-0.115809295423-0j)
s=  1 force(s,n)=  (-0.112312313933-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0436687685281
all forces: n= 

s=  0 force(s,n)=  (-0.0436687685281-0j)
s=  1 force(s,n)=  (-0.0353230819876-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0873105261943
all forces: n= 

s=  0 force(s,n)=  (-0.0873105261943-0j)
s=  1 force(s,n)=  (-0.0797102715788-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0465857038644
all forces: n= 

s=  0 force(s,n)=  (-0.0465857038644-0j)
s=  1 force(s,n)=  (-0.0475609009069-0j)
actual force: n=  5 MOL[i].f[n]=  -0.054539077441
all forces: n= 

s=  0 force(s,n)=  (-0.054539077441-0j)
s=  1 force(s,n)=  (-0.0502273186217-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0894726183037
all forces: n= 

s=  0 force(s,n)=  (-0.0894726183037-0j)
s=  1 force(s,n)=  (-0.112427535895-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0524797749031
all forces: n= 

s=  0 force(s,n)=  (-0.0524797749031-0j)
s=  1 force(s,n)=  (-0.0692695832843-0j)
actual force: n=  8 MOL[i].f[n]=  0.0537446180823
all forces: n= 

s=  0 force(s,n)=  (0.0537446180823-0j)
s=  1 force(s,n)=  (0.0612921758074-0j)
actual force: n=  9 MOL[i].f[n]=  0.041037313963
all forces: n= 

s=  0 force(s,n)=  (0.041037313963-0j)
s=  1 force(s,n)=  (0.0440397235498-0j)
actual force: n=  10 MOL[i].f[n]=  0.0810793643553
all forces: n= 

s=  0 force(s,n)=  (0.0810793643553-0j)
s=  1 force(s,n)=  (0.0779404628659-0j)
actual force: n=  11 MOL[i].f[n]=  0.0146115375275
all forces: n= 

s=  0 force(s,n)=  (0.0146115375275-0j)
s=  1 force(s,n)=  (0.000114953099334-0j)
actual force: n=  12 MOL[i].f[n]=  -0.00199960801292
all forces: n= 

s=  0 force(s,n)=  (-0.00199960801292-0j)
s=  1 force(s,n)=  (-0.0103920268649-0j)
actual force: n=  13 MOL[i].f[n]=  -0.054279919194
all forces: n= 

s=  0 force(s,n)=  (-0.054279919194-0j)
s=  1 force(s,n)=  (-0.0517917105337-0j)
actual force: n=  14 MOL[i].f[n]=  0.00495857463779
all forces: n= 

s=  0 force(s,n)=  (0.00495857463779-0j)
s=  1 force(s,n)=  (0.0045470699285-0j)
actual force: n=  15 MOL[i].f[n]=  0.00930552037719
all forces: n= 

s=  0 force(s,n)=  (0.00930552037719-0j)
s=  1 force(s,n)=  (0.0134095206844-0j)
actual force: n=  16 MOL[i].f[n]=  0.0495954189571
all forces: n= 

s=  0 force(s,n)=  (0.0495954189571-0j)
s=  1 force(s,n)=  (0.0449838424565-0j)
actual force: n=  17 MOL[i].f[n]=  -0.00282053263391
all forces: n= 

s=  0 force(s,n)=  (-0.00282053263391-0j)
s=  1 force(s,n)=  (-0.00678464855572-0j)
actual force: n=  18 MOL[i].f[n]=  0.117503569735
all forces: n= 

s=  0 force(s,n)=  (0.117503569735-0j)
s=  1 force(s,n)=  (0.115762784836-0j)
actual force: n=  19 MOL[i].f[n]=  0.0808001740254
all forces: n= 

s=  0 force(s,n)=  (0.0808001740254-0j)
s=  1 force(s,n)=  (0.0821196278475-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00505743688943
all forces: n= 

s=  0 force(s,n)=  (-0.00505743688943-0j)
s=  1 force(s,n)=  (-0.00533146863993-0j)
actual force: n=  21 MOL[i].f[n]=  0.0242723473273
all forces: n= 

s=  0 force(s,n)=  (0.0242723473273-0j)
s=  1 force(s,n)=  (0.0231459672905-0j)
actual force: n=  22 MOL[i].f[n]=  0.0890817216181
all forces: n= 

s=  0 force(s,n)=  (0.0890817216181-0j)
s=  1 force(s,n)=  (0.0888541968059-0j)
actual force: n=  23 MOL[i].f[n]=  0.102603822896
all forces: n= 

s=  0 force(s,n)=  (0.102603822896-0j)
s=  1 force(s,n)=  (0.10285539337-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0528985981634
all forces: n= 

s=  0 force(s,n)=  (-0.0528985981634-0j)
s=  1 force(s,n)=  (-0.0511851389875-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0228946181586
all forces: n= 

s=  0 force(s,n)=  (-0.0228946181586-0j)
s=  1 force(s,n)=  (-0.0243215689343-0j)
actual force: n=  26 MOL[i].f[n]=  0.000795413459426
all forces: n= 

s=  0 force(s,n)=  (0.000795413459426-0j)
s=  1 force(s,n)=  (0.00182677474597-0j)
actual force: n=  27 MOL[i].f[n]=  0.00653197590008
all forces: n= 

s=  0 force(s,n)=  (0.00653197590008-0j)
s=  1 force(s,n)=  (0.00684069275766-0j)
actual force: n=  28 MOL[i].f[n]=  0.0166268599905
all forces: n= 

s=  0 force(s,n)=  (0.0166268599905-0j)
s=  1 force(s,n)=  (0.0164593214079-0j)
actual force: n=  29 MOL[i].f[n]=  0.0425716500784
all forces: n= 

s=  0 force(s,n)=  (0.0425716500784-0j)
s=  1 force(s,n)=  (0.0426176305114-0j)
actual force: n=  30 MOL[i].f[n]=  -0.00301654075795
all forces: n= 

s=  0 force(s,n)=  (-0.00301654075795-0j)
s=  1 force(s,n)=  (-0.00271996180218-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00743034991956
all forces: n= 

s=  0 force(s,n)=  (-0.00743034991956-0j)
s=  1 force(s,n)=  (-0.00851063296314-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0190786041796
all forces: n= 

s=  0 force(s,n)=  (-0.0190786041796-0j)
s=  1 force(s,n)=  (-0.0186331522853-0j)
actual force: n=  33 MOL[i].f[n]=  0.0585103621649
all forces: n= 

s=  0 force(s,n)=  (0.0585103621649-0j)
s=  1 force(s,n)=  (0.153196663272-0j)
actual force: n=  34 MOL[i].f[n]=  0.0372000592288
all forces: n= 

s=  0 force(s,n)=  (0.0372000592288-0j)
s=  1 force(s,n)=  (0.0406346271835-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0728768938547
all forces: n= 

s=  0 force(s,n)=  (-0.0728768938547-0j)
s=  1 force(s,n)=  (0.0232672926988-0j)
actual force: n=  36 MOL[i].f[n]=  0.0465171803842
all forces: n= 

s=  0 force(s,n)=  (0.0465171803842-0j)
s=  1 force(s,n)=  (0.0332404296367-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0426112941296
all forces: n= 

s=  0 force(s,n)=  (-0.0426112941296-0j)
s=  1 force(s,n)=  (-0.0508904428425-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0176120130285
all forces: n= 

s=  0 force(s,n)=  (-0.0176120130285-0j)
s=  1 force(s,n)=  (-0.0179195856392-0j)
actual force: n=  39 MOL[i].f[n]=  0.026275702187
all forces: n= 

s=  0 force(s,n)=  (0.026275702187-0j)
s=  1 force(s,n)=  (-0.102715738044-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0982338045907
all forces: n= 

s=  0 force(s,n)=  (-0.0982338045907-0j)
s=  1 force(s,n)=  (-0.0768858156788-0j)
actual force: n=  41 MOL[i].f[n]=  -0.092467194493
all forces: n= 

s=  0 force(s,n)=  (-0.092467194493-0j)
s=  1 force(s,n)=  (-0.145560335315-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0289458449532
all forces: n= 

s=  0 force(s,n)=  (-0.0289458449532-0j)
s=  1 force(s,n)=  (-0.000851199676006-0j)
actual force: n=  43 MOL[i].f[n]=  0.10101148511
all forces: n= 

s=  0 force(s,n)=  (0.10101148511-0j)
s=  1 force(s,n)=  (0.0743706890223-0j)
actual force: n=  44 MOL[i].f[n]=  0.0570350926135
all forces: n= 

s=  0 force(s,n)=  (0.0570350926135-0j)
s=  1 force(s,n)=  (0.0310634448677-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0596021693934
all forces: n= 

s=  0 force(s,n)=  (-0.0596021693934-0j)
s=  1 force(s,n)=  (0.0364229516593-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0218957546203
all forces: n= 

s=  0 force(s,n)=  (-0.0218957546203-0j)
s=  1 force(s,n)=  (0.0278321246596-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0257326664036
all forces: n= 

s=  0 force(s,n)=  (-0.0257326664036-0j)
s=  1 force(s,n)=  (-0.0570428015236-0j)
actual force: n=  48 MOL[i].f[n]=  0.0404527523185
all forces: n= 

s=  0 force(s,n)=  (0.0404527523185-0j)
s=  1 force(s,n)=  (-0.0372861558239-0j)
actual force: n=  49 MOL[i].f[n]=  0.00402990567679
all forces: n= 

s=  0 force(s,n)=  (0.00402990567679-0j)
s=  1 force(s,n)=  (-0.00699440710246-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0105887002482
all forces: n= 

s=  0 force(s,n)=  (-0.0105887002482-0j)
s=  1 force(s,n)=  (-0.0206608830309-0j)
actual force: n=  51 MOL[i].f[n]=  0.0470446015389
all forces: n= 

s=  0 force(s,n)=  (0.0470446015389-0j)
s=  1 force(s,n)=  (0.0437525829858-0j)
actual force: n=  52 MOL[i].f[n]=  -0.026816941108
all forces: n= 

s=  0 force(s,n)=  (-0.026816941108-0j)
s=  1 force(s,n)=  (-0.0229680691688-0j)
actual force: n=  53 MOL[i].f[n]=  -0.129734925671
all forces: n= 

s=  0 force(s,n)=  (-0.129734925671-0j)
s=  1 force(s,n)=  (-0.0868667810803-0j)
actual force: n=  54 MOL[i].f[n]=  0.0328111261596
all forces: n= 

s=  0 force(s,n)=  (0.0328111261596-0j)
s=  1 force(s,n)=  (0.0422959703678-0j)
actual force: n=  55 MOL[i].f[n]=  0.025333126492
all forces: n= 

s=  0 force(s,n)=  (0.025333126492-0j)
s=  1 force(s,n)=  (0.00610061639264-0j)
actual force: n=  56 MOL[i].f[n]=  -0.145453750409
all forces: n= 

s=  0 force(s,n)=  (-0.145453750409-0j)
s=  1 force(s,n)=  (-0.17413486978-0j)
actual force: n=  57 MOL[i].f[n]=  0.00591775702525
all forces: n= 

s=  0 force(s,n)=  (0.00591775702525-0j)
s=  1 force(s,n)=  (0.00667061152416-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00703335752453
all forces: n= 

s=  0 force(s,n)=  (-0.00703335752453-0j)
s=  1 force(s,n)=  (-0.00690040728111-0j)
actual force: n=  59 MOL[i].f[n]=  0.071259996217
all forces: n= 

s=  0 force(s,n)=  (0.071259996217-0j)
s=  1 force(s,n)=  (0.0704015513534-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0221193477091
all forces: n= 

s=  0 force(s,n)=  (-0.0221193477091-0j)
s=  1 force(s,n)=  (0.0355499879533-0j)
actual force: n=  61 MOL[i].f[n]=  0.0370070179608
all forces: n= 

s=  0 force(s,n)=  (0.0370070179608-0j)
s=  1 force(s,n)=  (0.01909678967-0j)
actual force: n=  62 MOL[i].f[n]=  0.141244773533
all forces: n= 

s=  0 force(s,n)=  (0.141244773533-0j)
s=  1 force(s,n)=  (0.141860055224-0j)
actual force: n=  63 MOL[i].f[n]=  0.0890110921303
all forces: n= 

s=  0 force(s,n)=  (0.0890110921303-0j)
s=  1 force(s,n)=  (0.0892168734424-0j)
actual force: n=  64 MOL[i].f[n]=  0.00629411989203
all forces: n= 

s=  0 force(s,n)=  (0.00629411989203-0j)
s=  1 force(s,n)=  (0.00692858631362-0j)
actual force: n=  65 MOL[i].f[n]=  0.0204916587281
all forces: n= 

s=  0 force(s,n)=  (0.0204916587281-0j)
s=  1 force(s,n)=  (0.0210099226621-0j)
actual force: n=  66 MOL[i].f[n]=  -0.069218195743
all forces: n= 

s=  0 force(s,n)=  (-0.069218195743-0j)
s=  1 force(s,n)=  (-0.109474879068-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0220265128294
all forces: n= 

s=  0 force(s,n)=  (-0.0220265128294-0j)
s=  1 force(s,n)=  (0.00383771686358-0j)
actual force: n=  68 MOL[i].f[n]=  0.0808014857731
all forces: n= 

s=  0 force(s,n)=  (0.0808014857731-0j)
s=  1 force(s,n)=  (0.0883072357094-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0727446727914
all forces: n= 

s=  0 force(s,n)=  (-0.0727446727914-0j)
s=  1 force(s,n)=  (-0.0727019225922-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0093875148332
all forces: n= 

s=  0 force(s,n)=  (-0.0093875148332-0j)
s=  1 force(s,n)=  (-0.011641385231-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0115888376362
all forces: n= 

s=  0 force(s,n)=  (-0.0115888376362-0j)
s=  1 force(s,n)=  (-0.0126202809605-0j)
actual force: n=  72 MOL[i].f[n]=  0.00813103549377
all forces: n= 

s=  0 force(s,n)=  (0.00813103549377-0j)
s=  1 force(s,n)=  (0.00897188719297-0j)
actual force: n=  73 MOL[i].f[n]=  0.00289250290572
all forces: n= 

s=  0 force(s,n)=  (0.00289250290572-0j)
s=  1 force(s,n)=  (0.00167973699306-0j)
actual force: n=  74 MOL[i].f[n]=  0.0259472241887
all forces: n= 

s=  0 force(s,n)=  (0.0259472241887-0j)
s=  1 force(s,n)=  (0.0266454096766-0j)
actual force: n=  75 MOL[i].f[n]=  -0.000502492125066
all forces: n= 

s=  0 force(s,n)=  (-0.000502492125066-0j)
s=  1 force(s,n)=  (-0.00105310238662-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00346691511465
all forces: n= 

s=  0 force(s,n)=  (-0.00346691511465-0j)
s=  1 force(s,n)=  (-0.000791100621927-0j)
actual force: n=  77 MOL[i].f[n]=  0.015153553681
all forces: n= 

s=  0 force(s,n)=  (0.015153553681-0j)
s=  1 force(s,n)=  (0.0152962977643-0j)
half  5.00431846653 -7.1586562946 -0.0873105261943 -113.555213208
end  5.00431846653 -8.03176155654 -0.0873105261943 0.205901534486
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  5.00431846653 -8.03176155654 -0.0873105261943
n= 0 D(0,1,n)=  2.062652434
n= 1 D(0,1,n)=  5.45359678766
n= 2 D(0,1,n)=  7.30163380252
n= 3 D(0,1,n)=  -0.716169333085
n= 4 D(0,1,n)=  -0.460127449096
n= 5 D(0,1,n)=  0.159554034028
n= 6 D(0,1,n)=  0.631104266541
n= 7 D(0,1,n)=  -1.22519545417
n= 8 D(0,1,n)=  -1.20244253087
n= 9 D(0,1,n)=  6.93698433082
n= 10 D(0,1,n)=  -3.98113993098
n= 11 D(0,1,n)=  2.98936469403
n= 12 D(0,1,n)=  -8.62823897384
n= 13 D(0,1,n)=  9.05020804816
n= 14 D(0,1,n)=  -3.13425261631
n= 15 D(0,1,n)=  0.0612382441184
n= 16 D(0,1,n)=  -4.35863652068
n= 17 D(0,1,n)=  -1.61537805757
n= 18 D(0,1,n)=  -1.9285555171
n= 19 D(0,1,n)=  -1.79922270863
n= 20 D(0,1,n)=  -1.19898146502
n= 21 D(0,1,n)=  0.00251908600857
n= 22 D(0,1,n)=  -0.32995785434
n= 23 D(0,1,n)=  -0.228487166436
n= 24 D(0,1,n)=  -0.954367959814
n= 25 D(0,1,n)=  0.387547090166
n= 26 D(0,1,n)=  -0.676823525947
n= 27 D(0,1,n)=  0.279434375386
n= 28 D(0,1,n)=  -2.47269435707
n= 29 D(0,1,n)=  -2.33428580877
n= 30 D(0,1,n)=  2.1307255355
n= 31 D(0,1,n)=  -0.0918315981525
n= 32 D(0,1,n)=  -0.805750624363
n= 33 D(0,1,n)=  -2.79951208638
n= 34 D(0,1,n)=  2.29979298239
n= 35 D(0,1,n)=  1.8224078626
n= 36 D(0,1,n)=  2.39507176443
n= 37 D(0,1,n)=  -3.12978051615
n= 38 D(0,1,n)=  -0.358590814208
n= 39 D(0,1,n)=  -4.48409462234
n= 40 D(0,1,n)=  0.256192640217
n= 41 D(0,1,n)=  -3.16000894184
n= 42 D(0,1,n)=  -0.149343882074
n= 43 D(0,1,n)=  0.105022023604
n= 44 D(0,1,n)=  -0.126644635151
n= 45 D(0,1,n)=  5.74722109062
n= 46 D(0,1,n)=  1.31529687829
n= 47 D(0,1,n)=  2.11246922661
n= 48 D(0,1,n)=  -0.115028467043
n= 49 D(0,1,n)=  -9.41104906248
n= 50 D(0,1,n)=  -0.0242167669781
n= 51 D(0,1,n)=  -0.496808574327
n= 52 D(0,1,n)=  -1.14893372671
n= 53 D(0,1,n)=  -1.16968864756
n= 54 D(0,1,n)=  6.70504736077
n= 55 D(0,1,n)=  -0.694747330817
n= 56 D(0,1,n)=  -0.807637951072
n= 57 D(0,1,n)=  -1.69806781671
n= 58 D(0,1,n)=  7.16793805461
n= 59 D(0,1,n)=  1.3959014161
n= 60 D(0,1,n)=  -0.100977788488
n= 61 D(0,1,n)=  -0.557126863537
n= 62 D(0,1,n)=  3.71615263674
n= 63 D(0,1,n)=  -0.277655285556
n= 64 D(0,1,n)=  -0.0679155940082
n= 65 D(0,1,n)=  -0.147515353001
n= 66 D(0,1,n)=  0.125375605501
n= 67 D(0,1,n)=  4.05109279499
n= 68 D(0,1,n)=  -1.94864334832
n= 69 D(0,1,n)=  -4.66858728259
n= 70 D(0,1,n)=  -0.581089624392
n= 71 D(0,1,n)=  -0.933534147201
n= 72 D(0,1,n)=  0.014139299885
n= 73 D(0,1,n)=  0.0102204349121
n= 74 D(0,1,n)=  -0.00903273129096
n= 75 D(0,1,n)=  -0.0741058042403
n= 76 D(0,1,n)=  0.212540856213
n= 77 D(0,1,n)=  0.384431459289
v=  [-0.00051102717975943656, -0.00020366717459680648, 0.00042403600805410651, -0.00040671993866234787, 1.8422771696278098e-05, -0.00024859387743145022, -3.8499379641570586e-05, 0.0005955061998337512, -0.00048265817773647009, -0.00010030804930544456, -0.00049430728233641069, 0.00052695365086201059, 0.001229481391139463, 0.00016824075533855836, 7.5731185625051649e-05, -0.0012502846975933428, -0.0004387674333680673, -0.00017326843469420597, -0.00021573174347804414, 0.00059862013715751366, -0.0011488119116067591, -0.001104261446991151, 6.8985154565337693e-05, 0.0015987460821842692, -8.0312921725774576e-05, -0.0032407944803932377, 0.0011101695493833067, 0.0017256887226400805, -0.00059442369283158904, -0.001569390679253393, -0.00096981882000461499, 0.00056354681443756053, 0.0011217615778257868, 0.00056960617801613531, 0.00028201210560211299, -0.00044651869259690829, -0.00027844595046583131, -0.0019429637121004218, 0.00045777719053061047, -0.00022957025402043125, 0.00015345671086666144, 0.0002586095828431691, 0.0015966602704137708, -0.0010026173852024137, -0.00063941706172608234, -0.00086616137217469401, -0.00043403705933061282, 0.00067733220044091994, 0.00048047865984523499, 0.00075926034686923916, -0.00032819678937192395, 0.00034633885031926088, 0.00059322673959515636, -0.00021740240113949107, 0.0009101165332993078, 6.5967828754067949e-05, 0.00032841199358637894, -0.0024827808062342464, 0.0019015322308880778, 0.00066879965164834691, -0.0009621219334562083, -0.0010903248360322043, 2.995594265429098e-05, 0.0034809081794636393, 0.0021248678538722927, -0.0012404609125271201, 0.00040128439907663287, -9.0225380255290184e-05, -0.00042002083018048209, 0.00096241760285704285, 0.0009734961285601672, 0.0021715418962779103, 0.00025013859657317992, -0.00039857828780157241, -0.00022072259815477795, 0.0015349833208405329, 0.0014591887291132855, -0.0019899925360782598]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999647
Pold_max = 1.9994646
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9994646
den_err = 1.9976523
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999905
Pold_max = 1.9999647
den_err = 1.9999002
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999955
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999939
Pold_max = 1.9999905
den_err = 1.9999955
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999939
Pold_max = 1.9999939
den_err = 1.9999956
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999853
Pold_max = 1.9999998
den_err = 0.39999911
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999034
Pold_max = 1.6006930
den_err = 0.31999585
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9424171
Pold_max = 1.4802474
den_err = 0.25598030
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5477513
Pold_max = 1.3938090
den_err = 0.19186569
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5336310
Pold_max = 1.3443972
den_err = 0.12781963
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5246813
Pold_max = 1.3307339
den_err = 0.10475650
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5188083
Pold_max = 1.3702802
den_err = 0.085100334
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5148910
Pold_max = 1.4011604
den_err = 0.068838995
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5122572
Pold_max = 1.4246900
den_err = 0.055564595
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5104809
Pold_max = 1.4427302
den_err = 0.044800556
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5092836
Pold_max = 1.4566356
den_err = 0.036103006
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5084795
Pold_max = 1.4674047
den_err = 0.029088838
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5079430
Pold_max = 1.4757805
den_err = 0.023438238
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5075884
Pold_max = 1.4823203
den_err = 0.018888632
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5073568
Pold_max = 1.4874448
den_err = 0.015226366
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5072079
Pold_max = 1.4914735
den_err = 0.012278482
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5071137
Pold_max = 1.4946502
den_err = 0.0099053859
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5070552
Pold_max = 1.4971617
den_err = 0.0079946165
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5070193
Pold_max = 1.4991521
den_err = 0.0064556751
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5069971
Pold_max = 1.5007327
den_err = 0.0052157837
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5069829
Pold_max = 1.5019900
den_err = 0.0042164377
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5069727
Pold_max = 1.5029915
den_err = 0.0034106160
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5069642
Pold_max = 1.5037897
den_err = 0.0027605290
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5069558
Pold_max = 1.5044263
den_err = 0.0022358049
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5069467
Pold_max = 1.5049339
den_err = 0.0018120309
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5069366
Pold_max = 1.5053383
den_err = 0.0014695806
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5069252
Pold_max = 1.5056600
den_err = 0.0011926721
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5069126
Pold_max = 1.5059153
den_err = 0.00099024560
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5068991
Pold_max = 1.5061173
den_err = 0.00087738663
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5068847
Pold_max = 1.5062764
den_err = 0.00077806662
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5068696
Pold_max = 1.5064009
den_err = 0.00069063409
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5068542
Pold_max = 1.5064976
den_err = 0.00061362400
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5068385
Pold_max = 1.5065720
den_err = 0.00054574439
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5068228
Pold_max = 1.5066285
den_err = 0.00048586084
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5068072
Pold_max = 1.5066705
den_err = 0.00043298031
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5067919
Pold_max = 1.5067009
den_err = 0.00038623534
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5067769
Pold_max = 1.5067222
den_err = 0.00034486926
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5067623
Pold_max = 1.5067361
den_err = 0.00030822250
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5067483
Pold_max = 1.5067443
den_err = 0.00027572028
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5067348
Pold_max = 1.5067479
den_err = 0.00024686172
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5067219
Pold_max = 1.5067480
den_err = 0.00022121008
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5067096
Pold_max = 1.5067453
den_err = 0.00019838434
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5066980
Pold_max = 1.5067406
den_err = 0.00017805180
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5066869
Pold_max = 1.5067344
den_err = 0.00015992163
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5066765
Pold_max = 1.5067271
den_err = 0.00014373935
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5066667
Pold_max = 1.5067191
den_err = 0.00012928198
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5066574
Pold_max = 1.5067106
den_err = 0.00011635388
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5066488
Pold_max = 1.5067018
den_err = 0.00010478323
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5066406
Pold_max = 1.5066929
den_err = 9.4418856e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5066330
Pold_max = 1.5066841
den_err = 8.5127617e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5066259
Pold_max = 1.5066754
den_err = 7.6792075e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5066193
Pold_max = 1.5066669
den_err = 6.9308510e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5066131
Pold_max = 1.5066587
den_err = 6.2585204e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5066074
Pold_max = 1.5066509
den_err = 5.6540943e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5066020
Pold_max = 1.5066433
den_err = 5.1103730e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5065971
Pold_max = 1.5066361
den_err = 4.6209664e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5065924
Pold_max = 1.5066293
den_err = 4.1801963e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5065881
Pold_max = 1.5066229
den_err = 3.9142765e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5065841
Pold_max = 1.5066168
den_err = 3.6669800e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5065804
Pold_max = 1.5066110
den_err = 3.4342942e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5065770
Pold_max = 1.5066057
den_err = 3.2155037e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5065738
Pold_max = 1.5066006
den_err = 3.0099043e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5065708
Pold_max = 1.5065959
den_err = 2.8168079e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5065681
Pold_max = 1.5065915
den_err = 2.6355453e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5065656
Pold_max = 1.5065873
den_err = 2.4654690e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5065632
Pold_max = 1.5065835
den_err = 2.3059550e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5065610
Pold_max = 1.5065799
den_err = 2.1564040e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5065590
Pold_max = 1.5065766
den_err = 2.0162423e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5065571
Pold_max = 1.5065735
den_err = 1.8849217e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5065554
Pold_max = 1.5065706
den_err = 1.7619203e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5065538
Pold_max = 1.5065679
den_err = 1.6467416e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5065523
Pold_max = 1.5065654
den_err = 1.5389142e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5065509
Pold_max = 1.5065631
den_err = 1.4379916e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5065497
Pold_max = 1.5065609
den_err = 1.3435512e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5065485
Pold_max = 1.5065589
den_err = 1.2551934e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5065474
Pold_max = 1.5065571
den_err = 1.1725411e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5065464
Pold_max = 1.5065554
den_err = 1.0952385e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5065455
Pold_max = 1.5065538
den_err = 1.0229504e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5065446
Pold_max = 1.5065523
den_err = 9.5536090e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8490000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7590000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.22789
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3540000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.50456
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.269
actual force: n=  0 MOL[i].f[n]=  -0.0468642056125
all forces: n= 

s=  0 force(s,n)=  (-0.0468642056125-0j)
s=  1 force(s,n)=  (-0.0509347964166-0j)
actual force: n=  1 MOL[i].f[n]=  -0.105005993771
all forces: n= 

s=  0 force(s,n)=  (-0.105005993771-0j)
s=  1 force(s,n)=  (-0.0994276201065-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0572482433663
all forces: n= 

s=  0 force(s,n)=  (-0.0572482433663-0j)
s=  1 force(s,n)=  (-0.0457473820886-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0694431565214
all forces: n= 

s=  0 force(s,n)=  (-0.0694431565214-0j)
s=  1 force(s,n)=  (-0.0641148567283-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0211450743375
all forces: n= 

s=  0 force(s,n)=  (-0.0211450743375-0j)
s=  1 force(s,n)=  (-0.0234336491323-0j)
actual force: n=  5 MOL[i].f[n]=  -0.032826742279
all forces: n= 

s=  0 force(s,n)=  (-0.032826742279-0j)
s=  1 force(s,n)=  (-0.0280333116096-0j)
actual force: n=  6 MOL[i].f[n]=  -0.104606694528
all forces: n= 

s=  0 force(s,n)=  (-0.104606694528-0j)
s=  1 force(s,n)=  (-0.12678761898-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0672606388841
all forces: n= 

s=  0 force(s,n)=  (-0.0672606388841-0j)
s=  1 force(s,n)=  (-0.0785806489328-0j)
actual force: n=  8 MOL[i].f[n]=  0.0487079652319
all forces: n= 

s=  0 force(s,n)=  (0.0487079652319-0j)
s=  1 force(s,n)=  (0.0620303343206-0j)
actual force: n=  9 MOL[i].f[n]=  0.0338369003961
all forces: n= 

s=  0 force(s,n)=  (0.0338369003961-0j)
s=  1 force(s,n)=  (0.0345201255925-0j)
actual force: n=  10 MOL[i].f[n]=  0.0734707957519
all forces: n= 

s=  0 force(s,n)=  (0.0734707957519-0j)
s=  1 force(s,n)=  (0.0658758627793-0j)
actual force: n=  11 MOL[i].f[n]=  0.00139620424912
all forces: n= 

s=  0 force(s,n)=  (0.00139620424912-0j)
s=  1 force(s,n)=  (-0.0163027949276-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0689939069337
all forces: n= 

s=  0 force(s,n)=  (-0.0689939069337-0j)
s=  1 force(s,n)=  (-0.0751743873665-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0851300479888
all forces: n= 

s=  0 force(s,n)=  (-0.0851300479888-0j)
s=  1 force(s,n)=  (-0.0811037415409-0j)
actual force: n=  14 MOL[i].f[n]=  -0.00740135628877
all forces: n= 

s=  0 force(s,n)=  (-0.00740135628877-0j)
s=  1 force(s,n)=  (-0.00882920916963-0j)
actual force: n=  15 MOL[i].f[n]=  0.057207472308
all forces: n= 

s=  0 force(s,n)=  (0.057207472308-0j)
s=  1 force(s,n)=  (0.0592629174626-0j)
actual force: n=  16 MOL[i].f[n]=  0.0762228325485
all forces: n= 

s=  0 force(s,n)=  (0.0762228325485-0j)
s=  1 force(s,n)=  (0.0677490003994-0j)
actual force: n=  17 MOL[i].f[n]=  0.0178896086045
all forces: n= 

s=  0 force(s,n)=  (0.0178896086045-0j)
s=  1 force(s,n)=  (0.0102956680661-0j)
actual force: n=  18 MOL[i].f[n]=  0.101416869264
all forces: n= 

s=  0 force(s,n)=  (0.101416869264-0j)
s=  1 force(s,n)=  (0.0993391462772-0j)
actual force: n=  19 MOL[i].f[n]=  0.0671083277745
all forces: n= 

s=  0 force(s,n)=  (0.0671083277745-0j)
s=  1 force(s,n)=  (0.0689272600666-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0019605259266
all forces: n= 

s=  0 force(s,n)=  (-0.0019605259266-0j)
s=  1 force(s,n)=  (-0.00252502359959-0j)
actual force: n=  21 MOL[i].f[n]=  0.0199135636622
all forces: n= 

s=  0 force(s,n)=  (0.0199135636622-0j)
s=  1 force(s,n)=  (0.0186935969208-0j)
actual force: n=  22 MOL[i].f[n]=  0.073171487745
all forces: n= 

s=  0 force(s,n)=  (0.073171487745-0j)
s=  1 force(s,n)=  (0.0728457033989-0j)
actual force: n=  23 MOL[i].f[n]=  0.0873199300359
all forces: n= 

s=  0 force(s,n)=  (0.0873199300359-0j)
s=  1 force(s,n)=  (0.087680935318-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0328760938994
all forces: n= 

s=  0 force(s,n)=  (-0.0328760938994-0j)
s=  1 force(s,n)=  (-0.0310961207147-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0112602892851
all forces: n= 

s=  0 force(s,n)=  (-0.0112602892851-0j)
s=  1 force(s,n)=  (-0.012843421064-0j)
actual force: n=  26 MOL[i].f[n]=  0.00176716643896
all forces: n= 

s=  0 force(s,n)=  (0.00176716643896-0j)
s=  1 force(s,n)=  (0.00293882425873-0j)
actual force: n=  27 MOL[i].f[n]=  0.0088949453869
all forces: n= 

s=  0 force(s,n)=  (0.0088949453869-0j)
s=  1 force(s,n)=  (0.00917093337012-0j)
actual force: n=  28 MOL[i].f[n]=  0.0247890833442
all forces: n= 

s=  0 force(s,n)=  (0.0247890833442-0j)
s=  1 force(s,n)=  (0.0247036411916-0j)
actual force: n=  29 MOL[i].f[n]=  0.0594514327681
all forces: n= 

s=  0 force(s,n)=  (0.0594514327681-0j)
s=  1 force(s,n)=  (0.0594506823333-0j)
actual force: n=  30 MOL[i].f[n]=  0.00514048331831
all forces: n= 

s=  0 force(s,n)=  (0.00514048331831-0j)
s=  1 force(s,n)=  (0.00547888953898-0j)
actual force: n=  31 MOL[i].f[n]=  -0.0079865255835
all forces: n= 

s=  0 force(s,n)=  (-0.0079865255835-0j)
s=  1 force(s,n)=  (-0.00903300774056-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0266870232892
all forces: n= 

s=  0 force(s,n)=  (-0.0266870232892-0j)
s=  1 force(s,n)=  (-0.0263443502213-0j)
actual force: n=  33 MOL[i].f[n]=  0.0651242313626
all forces: n= 

s=  0 force(s,n)=  (0.0651242313626-0j)
s=  1 force(s,n)=  (0.161352733612-0j)
actual force: n=  34 MOL[i].f[n]=  0.0209205615118
all forces: n= 

s=  0 force(s,n)=  (0.0209205615118-0j)
s=  1 force(s,n)=  (0.0235184270677-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0578963925892
all forces: n= 

s=  0 force(s,n)=  (-0.0578963925892-0j)
s=  1 force(s,n)=  (0.0377637793013-0j)
actual force: n=  36 MOL[i].f[n]=  0.0370207132441
all forces: n= 

s=  0 force(s,n)=  (0.0370207132441-0j)
s=  1 force(s,n)=  (0.0237412962428-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0276703087417
all forces: n= 

s=  0 force(s,n)=  (-0.0276703087417-0j)
s=  1 force(s,n)=  (-0.0359492484855-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0179603031739
all forces: n= 

s=  0 force(s,n)=  (-0.0179603031739-0j)
s=  1 force(s,n)=  (-0.0183404452777-0j)
actual force: n=  39 MOL[i].f[n]=  0.0200460226316
all forces: n= 

s=  0 force(s,n)=  (0.0200460226316-0j)
s=  1 force(s,n)=  (-0.10843797895-0j)
actual force: n=  40 MOL[i].f[n]=  -0.110437300914
all forces: n= 

s=  0 force(s,n)=  (-0.110437300914-0j)
s=  1 force(s,n)=  (-0.0864335004817-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0973347834872
all forces: n= 

s=  0 force(s,n)=  (-0.0973347834872-0j)
s=  1 force(s,n)=  (-0.151769210867-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0365337320294
all forces: n= 

s=  0 force(s,n)=  (-0.0365337320294-0j)
s=  1 force(s,n)=  (-0.00682318707772-0j)
actual force: n=  43 MOL[i].f[n]=  0.115681378399
all forces: n= 

s=  0 force(s,n)=  (0.115681378399-0j)
s=  1 force(s,n)=  (0.0871522427306-0j)
actual force: n=  44 MOL[i].f[n]=  0.0624044355756
all forces: n= 

s=  0 force(s,n)=  (0.0624044355756-0j)
s=  1 force(s,n)=  (0.0350275140094-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0201161680221
all forces: n= 

s=  0 force(s,n)=  (-0.0201161680221-0j)
s=  1 force(s,n)=  (0.0703775669326-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0149710677652
all forces: n= 

s=  0 force(s,n)=  (-0.0149710677652-0j)
s=  1 force(s,n)=  (0.0329968082524-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0427065664764
all forces: n= 

s=  0 force(s,n)=  (-0.0427065664764-0j)
s=  1 force(s,n)=  (-0.0675481811312-0j)
actual force: n=  48 MOL[i].f[n]=  0.00728325737084
all forces: n= 

s=  0 force(s,n)=  (0.00728325737084-0j)
s=  1 force(s,n)=  (-0.063045938414-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00301097855612
all forces: n= 

s=  0 force(s,n)=  (-0.00301097855612-0j)
s=  1 force(s,n)=  (-0.0128887771349-0j)
actual force: n=  50 MOL[i].f[n]=  -0.00643648028302
all forces: n= 

s=  0 force(s,n)=  (-0.00643648028302-0j)
s=  1 force(s,n)=  (-0.0190647632481-0j)
actual force: n=  51 MOL[i].f[n]=  0.0766326761904
all forces: n= 

s=  0 force(s,n)=  (0.0766326761904-0j)
s=  1 force(s,n)=  (0.0737964511942-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0308106062271
all forces: n= 

s=  0 force(s,n)=  (-0.0308106062271-0j)
s=  1 force(s,n)=  (-0.0265424917495-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0962020580912
all forces: n= 

s=  0 force(s,n)=  (-0.0962020580912-0j)
s=  1 force(s,n)=  (-0.0608742507389-0j)
actual force: n=  54 MOL[i].f[n]=  0.0294677107421
all forces: n= 

s=  0 force(s,n)=  (0.0294677107421-0j)
s=  1 force(s,n)=  (0.0383981646268-0j)
actual force: n=  55 MOL[i].f[n]=  0.019605517696
all forces: n= 

s=  0 force(s,n)=  (0.019605517696-0j)
s=  1 force(s,n)=  (0.0026240860813-0j)
actual force: n=  56 MOL[i].f[n]=  -0.172271241018
all forces: n= 

s=  0 force(s,n)=  (-0.172271241018-0j)
s=  1 force(s,n)=  (-0.193788769682-0j)
actual force: n=  57 MOL[i].f[n]=  0.0101339819937
all forces: n= 

s=  0 force(s,n)=  (0.0101339819937-0j)
s=  1 force(s,n)=  (0.0105142529177-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00828548615376
all forces: n= 

s=  0 force(s,n)=  (-0.00828548615376-0j)
s=  1 force(s,n)=  (-0.00746742510527-0j)
actual force: n=  59 MOL[i].f[n]=  0.0677440110905
all forces: n= 

s=  0 force(s,n)=  (0.0677440110905-0j)
s=  1 force(s,n)=  (0.0670559591053-0j)
actual force: n=  60 MOL[i].f[n]=  0.0366788761148
all forces: n= 

s=  0 force(s,n)=  (0.0366788761148-0j)
s=  1 force(s,n)=  (0.0884154296475-0j)
actual force: n=  61 MOL[i].f[n]=  0.0396187764012
all forces: n= 

s=  0 force(s,n)=  (0.0396187764012-0j)
s=  1 force(s,n)=  (0.0214060290103-0j)
actual force: n=  62 MOL[i].f[n]=  0.124776840785
all forces: n= 

s=  0 force(s,n)=  (0.124776840785-0j)
s=  1 force(s,n)=  (0.127390248569-0j)
actual force: n=  63 MOL[i].f[n]=  0.0335966778593
all forces: n= 

s=  0 force(s,n)=  (0.0335966778593-0j)
s=  1 force(s,n)=  (0.0337003784067-0j)
actual force: n=  64 MOL[i].f[n]=  0.00529440265863
all forces: n= 

s=  0 force(s,n)=  (0.00529440265863-0j)
s=  1 force(s,n)=  (0.00608567637821-0j)
actual force: n=  65 MOL[i].f[n]=  0.0185690048328
all forces: n= 

s=  0 force(s,n)=  (0.0185690048328-0j)
s=  1 force(s,n)=  (0.01907785518-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0704120569677
all forces: n= 

s=  0 force(s,n)=  (-0.0704120569677-0j)
s=  1 force(s,n)=  (-0.108213154764-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0155470963243
all forces: n= 

s=  0 force(s,n)=  (-0.0155470963243-0j)
s=  1 force(s,n)=  (0.00695002222553-0j)
actual force: n=  68 MOL[i].f[n]=  0.0835771901588
all forces: n= 

s=  0 force(s,n)=  (0.0835771901588-0j)
s=  1 force(s,n)=  (0.0876592347766-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0798965508937
all forces: n= 

s=  0 force(s,n)=  (-0.0798965508937-0j)
s=  1 force(s,n)=  (-0.0798170539288-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0100381374369
all forces: n= 

s=  0 force(s,n)=  (-0.0100381374369-0j)
s=  1 force(s,n)=  (-0.0121079687373-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0142588433287
all forces: n= 

s=  0 force(s,n)=  (-0.0142588433287-0j)
s=  1 force(s,n)=  (-0.0152655161394-0j)
actual force: n=  72 MOL[i].f[n]=  0.00613243553444
all forces: n= 

s=  0 force(s,n)=  (0.00613243553444-0j)
s=  1 force(s,n)=  (0.00687521160228-0j)
actual force: n=  73 MOL[i].f[n]=  0.0024320792583
all forces: n= 

s=  0 force(s,n)=  (0.0024320792583-0j)
s=  1 force(s,n)=  (0.00166221615039-0j)
actual force: n=  74 MOL[i].f[n]=  0.0243447957362
all forces: n= 

s=  0 force(s,n)=  (0.0243447957362-0j)
s=  1 force(s,n)=  (0.0249568286964-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0187842519712
all forces: n= 

s=  0 force(s,n)=  (-0.0187842519712-0j)
s=  1 force(s,n)=  (-0.0191920010039-0j)
actual force: n=  76 MOL[i].f[n]=  0.000244308880008
all forces: n= 

s=  0 force(s,n)=  (0.000244308880008-0j)
s=  1 force(s,n)=  (0.00331452447915-0j)
actual force: n=  77 MOL[i].f[n]=  0.0332419740895
all forces: n= 

s=  0 force(s,n)=  (0.0332419740895-0j)
s=  1 force(s,n)=  (0.0331053447663-0j)
half  4.99618406776 -8.90486681849 -0.0694431565214 -113.551261615
end  4.99618406776 -9.5992983837 -0.0694431565214 0.201609220459
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.99618406776 -9.5992983837 -0.0694431565214
n= 0 D(0,1,n)=  1.23816139366
n= 1 D(0,1,n)=  -4.88548229216
n= 2 D(0,1,n)=  -8.80948927506
n= 3 D(0,1,n)=  -1.14583170433
n= 4 D(0,1,n)=  -2.06985294482
n= 5 D(0,1,n)=  -1.14036624562
n= 6 D(0,1,n)=  -0.555793200095
n= 7 D(0,1,n)=  -0.458094101443
n= 8 D(0,1,n)=  -1.6681268655
n= 9 D(0,1,n)=  1.44548730517
n= 10 D(0,1,n)=  -3.27544024141
n= 11 D(0,1,n)=  1.38804538223
n= 12 D(0,1,n)=  -2.89708485201
n= 13 D(0,1,n)=  3.06346271029
n= 14 D(0,1,n)=  1.62394701846
n= 15 D(0,1,n)=  -0.909710602188
n= 16 D(0,1,n)=  6.13705199858
n= 17 D(0,1,n)=  4.08752030212
n= 18 D(0,1,n)=  -1.0294886853
n= 19 D(0,1,n)=  0.334498958206
n= 20 D(0,1,n)=  1.35950728238
n= 21 D(0,1,n)=  0.193864387885
n= 22 D(0,1,n)=  0.921021926877
n= 23 D(0,1,n)=  0.654766752434
n= 24 D(0,1,n)=  1.32139418089
n= 25 D(0,1,n)=  -0.231679908495
n= 26 D(0,1,n)=  0.81830413295
n= 27 D(0,1,n)=  -1.49722543153
n= 28 D(0,1,n)=  1.96947546292
n= 29 D(0,1,n)=  1.94389602936
n= 30 D(0,1,n)=  2.78224531529
n= 31 D(0,1,n)=  0.242055867047
n= 32 D(0,1,n)=  -0.863255149897
n= 33 D(0,1,n)=  -0.62789248023
n= 34 D(0,1,n)=  5.45743357134
n= 35 D(0,1,n)=  -2.60563952483
n= 36 D(0,1,n)=  5.07387027834
n= 37 D(0,1,n)=  -2.8431828182
n= 38 D(0,1,n)=  -2.68766465526
n= 39 D(0,1,n)=  -4.41606255008
n= 40 D(0,1,n)=  -3.31792233205
n= 41 D(0,1,n)=  -0.140763728253
n= 42 D(0,1,n)=  0.99790531211
n= 43 D(0,1,n)=  -0.535661717046
n= 44 D(0,1,n)=  -0.196688846178
n= 45 D(0,1,n)=  2.02895237305
n= 46 D(0,1,n)=  -9.42304459345
n= 47 D(0,1,n)=  6.42014349834
n= 48 D(0,1,n)=  -3.8005376379
n= 49 D(0,1,n)=  -5.62300530593
n= 50 D(0,1,n)=  -5.48656692573
n= 51 D(0,1,n)=  -0.0471411943709
n= 52 D(0,1,n)=  -0.460317278527
n= 53 D(0,1,n)=  0.0738971080822
n= 54 D(0,1,n)=  1.2914277397
n= 55 D(0,1,n)=  12.9437541919
n= 56 D(0,1,n)=  3.90714183945
n= 57 D(0,1,n)=  1.95421487376
n= 58 D(0,1,n)=  10.1459666047
n= 59 D(0,1,n)=  6.6606907212
n= 60 D(0,1,n)=  1.05850263543
n= 61 D(0,1,n)=  -0.568972209273
n= 62 D(0,1,n)=  -0.880654065426
n= 63 D(0,1,n)=  0.00309059151974
n= 64 D(0,1,n)=  0.0294586048394
n= 65 D(0,1,n)=  0.0162037685837
n= 66 D(0,1,n)=  3.0502934893
n= 67 D(0,1,n)=  -5.54912086155
n= 68 D(0,1,n)=  -2.30693885917
n= 69 D(0,1,n)=  -5.24168270977
n= 70 D(0,1,n)=  -1.9178810312
n= 71 D(0,1,n)=  -1.20509785951
n= 72 D(0,1,n)=  -0.20397407267
n= 73 D(0,1,n)=  0.00183929135397
n= 74 D(0,1,n)=  -0.296645514343
n= 75 D(0,1,n)=  -0.0669847556254
n= 76 D(0,1,n)=  -0.0863615525233
n= 77 D(0,1,n)=  -0.666166320815
v=  [-0.00055383659447769541, -0.00029958782611543347, 0.00037174100464739323, -0.00047015472536187844, -8.9278576881886232e-07, -0.00027858038004478959, -0.00013405528013833921, 0.00053406509469665483, -0.00043816452940844092, -6.9398789607037688e-05, -0.00042719333633183741, 0.00052822905254546826, 0.0011664569839964292, 9.0476340435816289e-05, 6.8970210447889677e-05, -0.0011980269376461168, -0.00036913956265266333, -0.00015692667313249202, 0.00088819734310213272, 0.0013290985626852932, -0.0011701523612881275, -0.00088750103717282565, 0.00086546146285693105, 0.0025492290866807126, -0.00043817129944915493, -0.0033633634470292078, 0.0011294052687162669, 0.0018225107701691559, -0.00032459294049299036, -0.00092225804394571568, -0.00091386433141370184, 0.00047661297437412469, 0.00083127162820582424, 0.00062061869465584389, 0.00029839940829884577, -0.00049186956474609443, 0.00012452687301665823, -0.0022441567865491832, 0.00026227814563462839, -0.0002138679871120797, 6.6949975468289855e-05, 0.00018236619142991738, 0.0011989882684948407, 0.00025658179257703783, 3.9859197375096578e-05, -0.00088453704649044563, -0.00044771279842315166, 0.00063832069706461539, 0.00048713175427441091, 0.00075650988459143248, -0.00033407637167061658, 0.00041634110413167201, 0.00056508193264793636, -0.00030528085224626141, 0.00093703463493929342, 8.3877035297661709e-05, 0.0001710460272934213, -0.0023724717662599983, 0.0018113441859606279, 0.0014061975305911052, -0.00092861659183191881, -0.0010541339605565393, 0.00014393682538980105, 0.0038466101595235769, 0.0021824977642938828, -0.0010383361112734362, 0.00033696454326128956, -0.00010442730868900049, -0.00034367491654057914, 9.2738553514477571e-05, 0.00086423036269654685, 0.0020163334777406525, 0.00031689054826684778, -0.00037210495004639334, 4.4272055250108002e-05, 0.0013305155407647054, 0.001461848046845208, -0.0016281515291624723]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999637
Pold_max = 1.9994186
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9994186
den_err = 1.9976436
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999908
Pold_max = 1.9999637
den_err = 1.9999001
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999942
Pold_max = 1.9999908
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999942
Pold_max = 1.9999942
den_err = 1.9999956
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999861
Pold_max = 1.9999998
den_err = 0.39999912
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999093
Pold_max = 1.6006944
den_err = 0.31999603
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9381405
Pold_max = 1.4801281
den_err = 0.25598147
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5514611
Pold_max = 1.3960136
den_err = 0.19095353
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5370981
Pold_max = 1.3470191
den_err = 0.12766975
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5279695
Pold_max = 1.3308340
den_err = 0.10463749
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5219808
Pold_max = 1.3720869
den_err = 0.085009739
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5179925
Pold_max = 1.4032634
den_err = 0.068769054
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5153168
Pold_max = 1.4270069
den_err = 0.055509451
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5135172
Pold_max = 1.4452040
den_err = 0.044756242
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5123084
Pold_max = 1.4592266
den_err = 0.036066829
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5115000
Pold_max = 1.4700847
den_err = 0.029058926
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5109636
Pold_max = 1.4785294
den_err = 0.023413251
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5106117
Pold_max = 1.4851235
den_err = 0.018867587
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5103844
Pold_max = 1.4902916
den_err = 0.015208525
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5102403
Pold_max = 1.4943556
den_err = 0.012263278
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5101512
Pold_max = 1.4975613
den_err = 0.0098923751
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5100977
Pold_max = 1.5000971
den_err = 0.0079834469
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5100666
Pold_max = 1.5021079
den_err = 0.0064460625
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5100490
Pold_max = 1.5037059
den_err = 0.0052074955
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5100390
Pold_max = 1.5049780
den_err = 0.0042092817
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5100327
Pold_max = 1.5059922
den_err = 0.0034044314
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5100277
Pold_max = 1.5068016
den_err = 0.0027551801
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5100226
Pold_max = 1.5074478
den_err = 0.0022311764
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5100165
Pold_max = 1.5079638
den_err = 0.0018080242
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5100090
Pold_max = 1.5083755
den_err = 0.0014661112
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5100001
Pold_max = 1.5087037
den_err = 0.0011896671
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5099897
Pold_max = 1.5089648
den_err = 0.0010467049
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5099782
Pold_max = 1.5091718
den_err = 0.00092983855
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5099656
Pold_max = 1.5093354
den_err = 0.00082675583
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5099523
Pold_max = 1.5094640
den_err = 0.00073579459
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5099383
Pold_max = 1.5095643
den_err = 0.00065547937
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5099241
Pold_max = 1.5096419
den_err = 0.00058450796
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5099097
Pold_max = 1.5097012
den_err = 0.00052173573
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5098953
Pold_max = 1.5097458
den_err = 0.00046615956
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5098810
Pold_max = 1.5097785
den_err = 0.00041690202
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5098670
Pold_max = 1.5098019
den_err = 0.00037319662
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5098534
Pold_max = 1.5098177
den_err = 0.00033437414
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5098402
Pold_max = 1.5098276
den_err = 0.00029985041
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5098275
Pold_max = 1.5098327
den_err = 0.00026911538
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5098153
Pold_max = 1.5098342
den_err = 0.00024172347
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5098036
Pold_max = 1.5098329
den_err = 0.00021728514
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5097926
Pold_max = 1.5098293
den_err = 0.00019545947
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5097821
Pold_max = 1.5098242
den_err = 0.00017594782
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5097721
Pold_max = 1.5098179
den_err = 0.00015848823
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5097628
Pold_max = 1.5098107
den_err = 0.00014285062
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5097540
Pold_max = 1.5098030
den_err = 0.00012883266
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5097457
Pold_max = 1.5097950
den_err = 0.00011625614
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5097379
Pold_max = 1.5097868
den_err = 0.00010496392
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5097307
Pold_max = 1.5097785
den_err = 9.4817221e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5097239
Pold_max = 1.5097704
den_err = 8.5693329e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5097175
Pold_max = 1.5097625
den_err = 7.7483571e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5097116
Pold_max = 1.5097548
den_err = 7.0091597e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5097061
Pold_max = 1.5097473
den_err = 6.3431870e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5097009
Pold_max = 1.5097402
den_err = 5.7428363e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5096962
Pold_max = 1.5097333
den_err = 5.2013419e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5096917
Pold_max = 1.5097269
den_err = 4.7126765e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5096876
Pold_max = 1.5097207
den_err = 4.2714645e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5096837
Pold_max = 1.5097149
den_err = 3.8729072e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5096802
Pold_max = 1.5097094
den_err = 3.5127161e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5096768
Pold_max = 1.5097043
den_err = 3.2766858e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5096738
Pold_max = 1.5096995
den_err = 3.0641399e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5096709
Pold_max = 1.5096949
den_err = 2.8648109e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5096683
Pold_max = 1.5096907
den_err = 2.6779561e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5096658
Pold_max = 1.5096868
den_err = 2.5028624e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5096636
Pold_max = 1.5096831
den_err = 2.3388476e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5096614
Pold_max = 1.5096796
den_err = 2.1852603e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5096595
Pold_max = 1.5096764
den_err = 2.0414803e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5096577
Pold_max = 1.5096734
den_err = 1.9069181e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5096560
Pold_max = 1.5096706
den_err = 1.7810143e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5096545
Pold_max = 1.5096680
den_err = 1.6632388e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5096530
Pold_max = 1.5096656
den_err = 1.5530903e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5096517
Pold_max = 1.5096634
den_err = 1.4500952e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5096504
Pold_max = 1.5096613
den_err = 1.3538063e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5096493
Pold_max = 1.5096594
den_err = 1.2638021e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5096482
Pold_max = 1.5096576
den_err = 1.1796855e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5096472
Pold_max = 1.5096559
den_err = 1.1010828e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5096463
Pold_max = 1.5096544
den_err = 1.0276424e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5096455
Pold_max = 1.5096530
den_err = 9.5903401e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Ground state calculations, time = 6.8640000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7120000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.36778
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3240000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.65639
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.207
actual force: n=  0 MOL[i].f[n]=  -0.0105567790977
all forces: n= 

s=  0 force(s,n)=  (-0.0105567790977-0j)
s=  1 force(s,n)=  (-0.00056125697161-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0764364953677
all forces: n= 

s=  0 force(s,n)=  (-0.0764364953677-0j)
s=  1 force(s,n)=  (-0.0607211126213-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0733174354065
all forces: n= 

s=  0 force(s,n)=  (-0.0733174354065-0j)
s=  1 force(s,n)=  (-0.0504633166566-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0480609648273
all forces: n= 

s=  0 force(s,n)=  (-0.0480609648273-0j)
s=  1 force(s,n)=  (-0.0534887472758-0j)
actual force: n=  4 MOL[i].f[n]=  0.0186325143684
all forces: n= 

s=  0 force(s,n)=  (0.0186325143684-0j)
s=  1 force(s,n)=  (0.0123397257105-0j)
actual force: n=  5 MOL[i].f[n]=  0.00365467864552
all forces: n= 

s=  0 force(s,n)=  (0.00365467864552-0j)
s=  1 force(s,n)=  (0.0142933198629-0j)
actual force: n=  6 MOL[i].f[n]=  -0.116126414048
all forces: n= 

s=  0 force(s,n)=  (-0.116126414048-0j)
s=  1 force(s,n)=  (-0.133205619034-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0797134024413
all forces: n= 

s=  0 force(s,n)=  (-0.0797134024413-0j)
s=  1 force(s,n)=  (-0.0669341164811-0j)
actual force: n=  8 MOL[i].f[n]=  0.0432130237848
all forces: n= 

s=  0 force(s,n)=  (0.0432130237848-0j)
s=  1 force(s,n)=  (0.0808668568964-0j)
actual force: n=  9 MOL[i].f[n]=  0.02128641981
all forces: n= 

s=  0 force(s,n)=  (0.02128641981-0j)
s=  1 force(s,n)=  (0.0102669091406-0j)
actual force: n=  10 MOL[i].f[n]=  0.0610269104345
all forces: n= 

s=  0 force(s,n)=  (0.0610269104345-0j)
s=  1 force(s,n)=  (0.0313315445719-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0117839921021
all forces: n= 

s=  0 force(s,n)=  (-0.0117839921021-0j)
s=  1 force(s,n)=  (-0.0422222348014-0j)
actual force: n=  12 MOL[i].f[n]=  -0.135929467079
all forces: n= 

s=  0 force(s,n)=  (-0.135929467079-0j)
s=  1 force(s,n)=  (-0.134548109486-0j)
actual force: n=  13 MOL[i].f[n]=  -0.11311429872
all forces: n= 

s=  0 force(s,n)=  (-0.11311429872-0j)
s=  1 force(s,n)=  (-0.102714411805-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0135448453272
all forces: n= 

s=  0 force(s,n)=  (-0.0135448453272-0j)
s=  1 force(s,n)=  (-0.0215433264994-0j)
actual force: n=  15 MOL[i].f[n]=  0.109842833415
all forces: n= 

s=  0 force(s,n)=  (0.109842833415-0j)
s=  1 force(s,n)=  (0.1049594516-0j)
actual force: n=  16 MOL[i].f[n]=  0.102644921621
all forces: n= 

s=  0 force(s,n)=  (0.102644921621-0j)
s=  1 force(s,n)=  (0.0777413481442-0j)
actual force: n=  17 MOL[i].f[n]=  0.0352423000051
all forces: n= 

s=  0 force(s,n)=  (0.0352423000051-0j)
s=  1 force(s,n)=  (0.0116569514278-0j)
actual force: n=  18 MOL[i].f[n]=  0.0671592373472
all forces: n= 

s=  0 force(s,n)=  (0.0671592373472-0j)
s=  1 force(s,n)=  (0.0636472471957-0j)
actual force: n=  19 MOL[i].f[n]=  0.0373834326216
all forces: n= 

s=  0 force(s,n)=  (0.0373834326216-0j)
s=  1 force(s,n)=  (0.0419157412176-0j)
actual force: n=  20 MOL[i].f[n]=  0.0067572898315
all forces: n= 

s=  0 force(s,n)=  (0.0067572898315-0j)
s=  1 force(s,n)=  (0.00481826519917-0j)
actual force: n=  21 MOL[i].f[n]=  0.0115418664023
all forces: n= 

s=  0 force(s,n)=  (0.0115418664023-0j)
s=  1 force(s,n)=  (0.0102173880615-0j)
actual force: n=  22 MOL[i].f[n]=  0.0412921314816
all forces: n= 

s=  0 force(s,n)=  (0.0412921314816-0j)
s=  1 force(s,n)=  (0.040924598909-0j)
actual force: n=  23 MOL[i].f[n]=  0.0555370674075
all forces: n= 

s=  0 force(s,n)=  (0.0555370674075-0j)
s=  1 force(s,n)=  (0.0562882331054-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0083350612681
all forces: n= 

s=  0 force(s,n)=  (-0.0083350612681-0j)
s=  1 force(s,n)=  (-0.00666064336715-0j)
actual force: n=  25 MOL[i].f[n]=  0.00427570016178
all forces: n= 

s=  0 force(s,n)=  (0.00427570016178-0j)
s=  1 force(s,n)=  (0.00224317084087-0j)
actual force: n=  26 MOL[i].f[n]=  0.0027997264719
all forces: n= 

s=  0 force(s,n)=  (0.0027997264719-0j)
s=  1 force(s,n)=  (0.00422244523531-0j)
actual force: n=  27 MOL[i].f[n]=  0.00883733330924
all forces: n= 

s=  0 force(s,n)=  (0.00883733330924-0j)
s=  1 force(s,n)=  (0.00899803037078-0j)
actual force: n=  28 MOL[i].f[n]=  0.028393822314
all forces: n= 

s=  0 force(s,n)=  (0.028393822314-0j)
s=  1 force(s,n)=  (0.0282124940848-0j)
actual force: n=  29 MOL[i].f[n]=  0.0679180448543
all forces: n= 

s=  0 force(s,n)=  (0.0679180448543-0j)
s=  1 force(s,n)=  (0.0676717410068-0j)
actual force: n=  30 MOL[i].f[n]=  0.0111539207583
all forces: n= 

s=  0 force(s,n)=  (0.0111539207583-0j)
s=  1 force(s,n)=  (0.011849602305-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00820633725498
all forces: n= 

s=  0 force(s,n)=  (-0.00820633725498-0j)
s=  1 force(s,n)=  (-0.00940545135854-0j)
actual force: n=  32 MOL[i].f[n]=  -0.031863963029
all forces: n= 

s=  0 force(s,n)=  (-0.031863963029-0j)
s=  1 force(s,n)=  (-0.0318779547756-0j)
actual force: n=  33 MOL[i].f[n]=  0.0740092012873
all forces: n= 

s=  0 force(s,n)=  (0.0740092012873-0j)
s=  1 force(s,n)=  (0.175051189648-0j)
actual force: n=  34 MOL[i].f[n]=  -0.000564516788803
all forces: n= 

s=  0 force(s,n)=  (-0.000564516788803-0j)
s=  1 force(s,n)=  (0.00134955408347-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0442164103704
all forces: n= 

s=  0 force(s,n)=  (-0.0442164103704-0j)
s=  1 force(s,n)=  (0.0457814570842-0j)
actual force: n=  36 MOL[i].f[n]=  0.0220112314448
all forces: n= 

s=  0 force(s,n)=  (0.0220112314448-0j)
s=  1 force(s,n)=  (0.00797238065603-0j)
actual force: n=  37 MOL[i].f[n]=  -0.00659631751028
all forces: n= 

s=  0 force(s,n)=  (-0.00659631751028-0j)
s=  1 force(s,n)=  (-0.0134444677481-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0170550918318
all forces: n= 

s=  0 force(s,n)=  (-0.0170550918318-0j)
s=  1 force(s,n)=  (-0.0168857450831-0j)
actual force: n=  39 MOL[i].f[n]=  0.0110336853116
all forces: n= 

s=  0 force(s,n)=  (0.0110336853116-0j)
s=  1 force(s,n)=  (-0.103778680333-0j)
actual force: n=  40 MOL[i].f[n]=  -0.111344961755
all forces: n= 

s=  0 force(s,n)=  (-0.111344961755-0j)
s=  1 force(s,n)=  (-0.0962587137044-0j)
actual force: n=  41 MOL[i].f[n]=  -0.096506879058
all forces: n= 

s=  0 force(s,n)=  (-0.096506879058-0j)
s=  1 force(s,n)=  (-0.165988238267-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0398277981926
all forces: n= 

s=  0 force(s,n)=  (-0.0398277981926-0j)
s=  1 force(s,n)=  (-0.0137841919444-0j)
actual force: n=  43 MOL[i].f[n]=  0.117657671107
all forces: n= 

s=  0 force(s,n)=  (0.117657671107-0j)
s=  1 force(s,n)=  (0.101294490527-0j)
actual force: n=  44 MOL[i].f[n]=  0.0637901543018
all forces: n= 

s=  0 force(s,n)=  (0.0637901543018-0j)
s=  1 force(s,n)=  (0.0424446227228-0j)
actual force: n=  45 MOL[i].f[n]=  0.0221171914239
all forces: n= 

s=  0 force(s,n)=  (0.0221171914239-0j)
s=  1 force(s,n)=  (0.0822426164801-0j)
actual force: n=  46 MOL[i].f[n]=  -0.00752295171727
all forces: n= 

s=  0 force(s,n)=  (-0.00752295171727-0j)
s=  1 force(s,n)=  (0.0309565928189-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0570559180022
all forces: n= 

s=  0 force(s,n)=  (-0.0570559180022-0j)
s=  1 force(s,n)=  (-0.068529819112-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0253985540821
all forces: n= 

s=  0 force(s,n)=  (-0.0253985540821-0j)
s=  1 force(s,n)=  (-0.0691333639426-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00975372914569
all forces: n= 

s=  0 force(s,n)=  (-0.00975372914569-0j)
s=  1 force(s,n)=  (-0.0149282517022-0j)
actual force: n=  50 MOL[i].f[n]=  0.00204897429842
all forces: n= 

s=  0 force(s,n)=  (0.00204897429842-0j)
s=  1 force(s,n)=  (-0.00730598243339-0j)
actual force: n=  51 MOL[i].f[n]=  0.100754357318
all forces: n= 

s=  0 force(s,n)=  (0.100754357318-0j)
s=  1 force(s,n)=  (0.0989551335881-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0343989799993
all forces: n= 

s=  0 force(s,n)=  (-0.0343989799993-0j)
s=  1 force(s,n)=  (-0.0317984748306-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0613797341708
all forces: n= 

s=  0 force(s,n)=  (-0.0613797341708-0j)
s=  1 force(s,n)=  (-0.0399532146717-0j)
actual force: n=  54 MOL[i].f[n]=  0.0107390460266
all forces: n= 

s=  0 force(s,n)=  (0.0107390460266-0j)
s=  1 force(s,n)=  (0.0182912165897-0j)
actual force: n=  55 MOL[i].f[n]=  0.0133144610376
all forces: n= 

s=  0 force(s,n)=  (0.0133144610376-0j)
s=  1 force(s,n)=  (0.00148976934121-0j)
actual force: n=  56 MOL[i].f[n]=  -0.194564672388
all forces: n= 

s=  0 force(s,n)=  (-0.194564672388-0j)
s=  1 force(s,n)=  (-0.206968061682-0j)
actual force: n=  57 MOL[i].f[n]=  0.0119825800923
all forces: n= 

s=  0 force(s,n)=  (0.0119825800923-0j)
s=  1 force(s,n)=  (0.0121193615243-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00980992945199
all forces: n= 

s=  0 force(s,n)=  (-0.00980992945199-0j)
s=  1 force(s,n)=  (-0.00863331378596-0j)
actual force: n=  59 MOL[i].f[n]=  0.0565029535664
all forces: n= 

s=  0 force(s,n)=  (0.0565029535664-0j)
s=  1 force(s,n)=  (0.0560874382687-0j)
actual force: n=  60 MOL[i].f[n]=  0.095641156427
all forces: n= 

s=  0 force(s,n)=  (0.095641156427-0j)
s=  1 force(s,n)=  (0.127264924586-0j)
actual force: n=  61 MOL[i].f[n]=  0.0429355423254
all forces: n= 

s=  0 force(s,n)=  (0.0429355423254-0j)
s=  1 force(s,n)=  (0.0288867454739-0j)
actual force: n=  62 MOL[i].f[n]=  0.107948142088
all forces: n= 

s=  0 force(s,n)=  (0.107948142088-0j)
s=  1 force(s,n)=  (0.110848522142-0j)
actual force: n=  63 MOL[i].f[n]=  -0.019325527351
all forces: n= 

s=  0 force(s,n)=  (-0.019325527351-0j)
s=  1 force(s,n)=  (-0.019780446986-0j)
actual force: n=  64 MOL[i].f[n]=  0.00276395847709
all forces: n= 

s=  0 force(s,n)=  (0.00276395847709-0j)
s=  1 force(s,n)=  (0.0038478751629-0j)
actual force: n=  65 MOL[i].f[n]=  0.0170871958271
all forces: n= 

s=  0 force(s,n)=  (0.0170871958271-0j)
s=  1 force(s,n)=  (0.0176391423956-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0730460109459
all forces: n= 

s=  0 force(s,n)=  (-0.0730460109459-0j)
s=  1 force(s,n)=  (-0.0962030801856-0j)
actual force: n=  67 MOL[i].f[n]=  -0.00974153924122
all forces: n= 

s=  0 force(s,n)=  (-0.00974153924122-0j)
s=  1 force(s,n)=  (0.00432884321669-0j)
actual force: n=  68 MOL[i].f[n]=  0.0859873519997
all forces: n= 

s=  0 force(s,n)=  (0.0859873519997-0j)
s=  1 force(s,n)=  (0.0874177962682-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0702992149277
all forces: n= 

s=  0 force(s,n)=  (-0.0702992149277-0j)
s=  1 force(s,n)=  (-0.0699151223888-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00885069807206
all forces: n= 

s=  0 force(s,n)=  (-0.00885069807206-0j)
s=  1 force(s,n)=  (-0.0105854045206-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0154320575705
all forces: n= 

s=  0 force(s,n)=  (-0.0154320575705-0j)
s=  1 force(s,n)=  (-0.0162624885344-0j)
actual force: n=  72 MOL[i].f[n]=  0.00326296159427
all forces: n= 

s=  0 force(s,n)=  (0.00326296159427-0j)
s=  1 force(s,n)=  (0.00371741768177-0j)
actual force: n=  73 MOL[i].f[n]=  0.00185225607333
all forces: n= 

s=  0 force(s,n)=  (0.00185225607333-0j)
s=  1 force(s,n)=  (0.00173591691588-0j)
actual force: n=  74 MOL[i].f[n]=  0.0200594482683
all forces: n= 

s=  0 force(s,n)=  (0.0200594482683-0j)
s=  1 force(s,n)=  (0.0202883384311-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0344672301487
all forces: n= 

s=  0 force(s,n)=  (-0.0344672301487-0j)
s=  1 force(s,n)=  (-0.0344936075122-0j)
actual force: n=  76 MOL[i].f[n]=  0.00388083544207
all forces: n= 

s=  0 force(s,n)=  (0.00388083544207-0j)
s=  1 force(s,n)=  (0.00682530753931-0j)
actual force: n=  77 MOL[i].f[n]=  0.0481746479061
all forces: n= 

s=  0 force(s,n)=  (0.0481746479061-0j)
s=  1 force(s,n)=  (0.0476752524705-0j)
half  4.98678097325 -10.2937299489 -0.0480609648273 -113.548094922
end  4.98678097325 -10.7743395972 -0.0480609648273 0.198059900256
Hopping probability matrix = 

     0.76965781     0.23034219
    0.092290770     0.90770923
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.98678097325 -10.7743395972 -0.0480609648273
n= 0 D(0,1,n)=  -1.83977604808
n= 1 D(0,1,n)=  -2.10762556783
n= 2 D(0,1,n)=  -5.35312733638
n= 3 D(0,1,n)=  -2.16305967752
n= 4 D(0,1,n)=  -2.64057076444
n= 5 D(0,1,n)=  1.3456102076
n= 6 D(0,1,n)=  0.20029158626
n= 7 D(0,1,n)=  -4.35484963765
n= 8 D(0,1,n)=  -1.37392613072
n= 9 D(0,1,n)=  9.92755882853
n= 10 D(0,1,n)=  0.758745632993
n= 11 D(0,1,n)=  2.63880651302
n= 12 D(0,1,n)=  -14.1176232752
n= 13 D(0,1,n)=  2.82651195136
n= 14 D(0,1,n)=  -2.73431535363
n= 15 D(0,1,n)=  10.6391439475
n= 16 D(0,1,n)=  3.0070865947
n= 17 D(0,1,n)=  6.2366114906
n= 18 D(0,1,n)=  0.275119789933
n= 19 D(0,1,n)=  1.00564417708
n= 20 D(0,1,n)=  -1.91940635972
n= 21 D(0,1,n)=  0.707848605016
n= 22 D(0,1,n)=  1.73623610958
n= 23 D(0,1,n)=  0.234375582823
n= 24 D(0,1,n)=  1.96017347168
n= 25 D(0,1,n)=  -0.14707250186
n= 26 D(0,1,n)=  1.05603422126
n= 27 D(0,1,n)=  -3.02406332648
n= 28 D(0,1,n)=  -0.55940003815
n= 29 D(0,1,n)=  -1.04326647176
n= 30 D(0,1,n)=  -2.32541296451
n= 31 D(0,1,n)=  0.583402433023
n= 32 D(0,1,n)=  -0.0391107228464
n= 33 D(0,1,n)=  -7.26132768779
n= 34 D(0,1,n)=  7.70319523659
n= 35 D(0,1,n)=  5.83293493294
n= 36 D(0,1,n)=  3.6148711233
n= 37 D(0,1,n)=  -9.82135144284
n= 38 D(0,1,n)=  -3.30245499119
n= 39 D(0,1,n)=  3.47432508707
n= 40 D(0,1,n)=  8.43870371671
n= 41 D(0,1,n)=  4.48919108678
n= 42 D(0,1,n)=  -1.25253155551
n= 43 D(0,1,n)=  -0.0107229836534
n= 44 D(0,1,n)=  -0.220770417505
n= 45 D(0,1,n)=  -2.77548538898
n= 46 D(0,1,n)=  0.312008384697
n= 47 D(0,1,n)=  -4.83702024514
n= 48 D(0,1,n)=  -2.84974592463
n= 49 D(0,1,n)=  15.1250286301
n= 50 D(0,1,n)=  -9.31810725151
n= 51 D(0,1,n)=  -0.458220468251
n= 52 D(0,1,n)=  0.307867044752
n= 53 D(0,1,n)=  -4.79306657852
n= 54 D(0,1,n)=  16.9340543216
n= 55 D(0,1,n)=  -7.75208538401
n= 56 D(0,1,n)=  -3.79085183974
n= 57 D(0,1,n)=  3.88635512362
n= 58 D(0,1,n)=  -11.3452456163
n= 59 D(0,1,n)=  11.2839223008
n= 60 D(0,1,n)=  1.79358390387
n= 61 D(0,1,n)=  0.418682576741
n= 62 D(0,1,n)=  9.51064014069
n= 63 D(0,1,n)=  -0.0533687871807
n= 64 D(0,1,n)=  -0.0322424194748
n= 65 D(0,1,n)=  0.177589984843
n= 66 D(0,1,n)=  -5.90935020321
n= 67 D(0,1,n)=  -3.81123699625
n= 68 D(0,1,n)=  -1.65985939559
n= 69 D(0,1,n)=  -9.2544463673
n= 70 D(0,1,n)=  0.56246989084
n= 71 D(0,1,n)=  -1.38646396983
n= 72 D(0,1,n)=  -0.0833123247773
n= 73 D(0,1,n)=  0.0471394520359
n= 74 D(0,1,n)=  -0.305995382168
n= 75 D(0,1,n)=  -0.0456017888781
n= 76 D(0,1,n)=  -0.250318478768
n= 77 D(0,1,n)=  -0.727974015147
v=  [-0.00056347997856107698, -0.00036941087308780987, 0.00030476714992451584, -0.00051405735313851133, 1.6127603767583526e-05, -0.00027524191198044913, -0.00024013418948373819, 0.00046124866563076604, -0.00039869038848883533, -4.9954116180858543e-05, -0.00037144660418050027, 0.00051746463654090693, 0.0010422884239497958, -1.2851068216222811e-05, 5.6597293990064058e-05, -0.0010976879401525376, -0.00027537569829225547, -0.00012473361199283602, 0.0016192299225742499, 0.0017360196097123293, -0.0010965988307406551, -0.00076186708566818636, 0.0013149289461284032, 0.0031537536055243603, -0.00052889897265626768, -0.0033168221782212252, 0.0011598804698265063, 0.0019187057065604962, -1.552437469045914e-05, -0.00018296579639081939, -0.00079245319297225204, 0.00038728647025510138, 0.00048443035952274832, 0.00067859090458706559, 0.00029795721617650227, -0.00052650475847620633, 0.00036412053036073537, -0.002315958123119289, 7.6632383898725154e-05, -0.00020522518175714163, -2.026774050977125e-05, 0.00010677130653388451, 0.00076546014641573092, 0.0015372930424580559, 0.00073421909314183489, -0.00086433348158002435, -0.00045458484833333621, 0.00058620137862183197, 0.00046393073719254061, 0.0007476000688676792, -0.00033220467899298229, 0.00050837797983963636, 0.00053365922567084304, -0.00036134988107267788, 0.0009468445158286494, 9.6039500805372642e-05, -6.6844952003637029e-06, -0.0022420406181468547, 0.0017045624785590613, 0.0020212357818423735, -0.00084125051198255323, -0.0010149132928094398, 0.00024254506428553289, 0.0036362505624366057, 0.0022125836285007265, -0.00085234089550197069, 0.00027023862877646081, -0.00011332598920478567, -0.0002651273733960994, -0.00067247288207319521, 0.00076788995001001977, 0.0018483545473966369, 0.00035240809321217313, -0.00035194302461937502, 0.00026262042830474158, 0.00095533754354352042, 0.001504091188009149, -0.0011037674158965156]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999658
Pold_max = 1.9997632
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9997632
den_err = 1.9982192
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999910
Pold_max = 1.9999658
den_err = 1.9999077
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999952
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999943
Pold_max = 1.9999910
den_err = 1.9999952
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999943
Pold_max = 1.9999943
den_err = 1.9999956
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999865
Pold_max = 1.9999998
den_err = 0.39999913
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999126
Pold_max = 1.6006985
den_err = 0.31999610
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9338063
Pold_max = 1.4804774
den_err = 0.25598210
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5516427
Pold_max = 1.4004752
den_err = 0.19006923
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5368974
Pold_max = 1.3519917
den_err = 0.12725559
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5274520
Pold_max = 1.3308365
den_err = 0.10421326
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5212245
Pold_max = 1.3720487
den_err = 0.084637254
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5170589
Pold_max = 1.4031294
den_err = 0.068456617
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5142512
Pold_max = 1.4267484
den_err = 0.055251396
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5123522
Pold_max = 1.4448105
den_err = 0.044543980
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5110677
Pold_max = 1.4586986
den_err = 0.035892096
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5102009
Pold_max = 1.4694294
den_err = 0.028914635
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5096188
Pold_max = 1.4777570
den_err = 0.023293585
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5092307
Pold_max = 1.4842458
den_err = 0.018767855
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5089743
Pold_max = 1.4893204
den_err = 0.015124977
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5088066
Pold_max = 1.4933025
den_err = 0.012192919
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5086980
Pold_max = 1.4964368
den_err = 0.0098328140
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5086284
Pold_max = 1.4989108
den_err = 0.0079327691
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5085837
Pold_max = 1.5008682
den_err = 0.0064027299
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5085547
Pold_max = 1.5024203
den_err = 0.0051702680
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5085348
Pold_max = 1.5036530
den_err = 0.0041771546
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5085201
Pold_max = 1.5046333
den_err = 0.0033765872
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5085078
Pold_max = 1.5054136
den_err = 0.0027309503
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5084962
Pold_max = 1.5060349
den_err = 0.0022100115
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5084845
Pold_max = 1.5065295
den_err = 0.0017894706
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5084721
Pold_max = 1.5069228
den_err = 0.0014497923
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5084588
Pold_max = 1.5072352
den_err = 0.0012408524
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5084446
Pold_max = 1.5074825
den_err = 0.0011041060
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5084296
Pold_max = 1.5076778
den_err = 0.00098325682
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5084140
Pold_max = 1.5078312
den_err = 0.00087643319
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5083979
Pold_max = 1.5079508
den_err = 0.00078196058
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5083815
Pold_max = 1.5080435
den_err = 0.00069835210
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5083651
Pold_max = 1.5081144
den_err = 0.00062429481
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5083487
Pold_max = 1.5081678
den_err = 0.00055863390
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5083325
Pold_max = 1.5082072
den_err = 0.00050035640
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5083167
Pold_max = 1.5082355
den_err = 0.00044857533
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5083012
Pold_max = 1.5082549
den_err = 0.00040251490
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5082863
Pold_max = 1.5082673
den_err = 0.00036149684
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5082720
Pold_max = 1.5082741
den_err = 0.00032492816
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5082582
Pold_max = 1.5082765
den_err = 0.00029229025
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5082451
Pold_max = 1.5082756
den_err = 0.00026312923
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5082326
Pold_max = 1.5082721
den_err = 0.00023704755
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5082207
Pold_max = 1.5082667
den_err = 0.00021369658
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5082096
Pold_max = 1.5082599
den_err = 0.00019277027
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5081990
Pold_max = 1.5082521
den_err = 0.00017399957
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5081891
Pold_max = 1.5082436
den_err = 0.00015714765
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5081798
Pold_max = 1.5082346
den_err = 0.00014200575
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5081710
Pold_max = 1.5082255
den_err = 0.00012838956
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5081628
Pold_max = 1.5082164
den_err = 0.00011613617
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5081552
Pold_max = 1.5082073
den_err = 0.00010510134
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5081481
Pold_max = 1.5081984
den_err = 9.5157222e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5081414
Pold_max = 1.5081898
den_err = 8.6190305e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5081352
Pold_max = 1.5081814
den_err = 7.8099702e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5081294
Pold_max = 1.5081734
den_err = 7.0795622e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5081241
Pold_max = 1.5081658
den_err = 6.4198054e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5081191
Pold_max = 1.5081585
den_err = 5.8235621e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5081145
Pold_max = 1.5081516
den_err = 5.2844574e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5081101
Pold_max = 1.5081451
den_err = 4.7967921e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5081062
Pold_max = 1.5081390
den_err = 4.3554658e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5081025
Pold_max = 1.5081332
den_err = 3.9559094e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5080990
Pold_max = 1.5081278
den_err = 3.5940267e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5080958
Pold_max = 1.5081227
den_err = 3.2661418e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5080929
Pold_max = 1.5081180
den_err = 2.9689536e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5080901
Pold_max = 1.5081136
den_err = 2.7122068e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5080876
Pold_max = 1.5081094
den_err = 2.5324178e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5080853
Pold_max = 1.5081056
den_err = 2.3642214e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5080831
Pold_max = 1.5081020
den_err = 2.2069128e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5080811
Pold_max = 1.5080986
den_err = 2.0598241e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5080792
Pold_max = 1.5080955
den_err = 1.9223233e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5080775
Pold_max = 1.5080926
den_err = 1.7938129e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5080759
Pold_max = 1.5080899
den_err = 1.6737288e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5080744
Pold_max = 1.5080875
den_err = 1.5615392e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5080730
Pold_max = 1.5080851
den_err = 1.4567428e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5080718
Pold_max = 1.5080830
den_err = 1.3588679e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5080706
Pold_max = 1.5080810
den_err = 1.2674708e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5080695
Pold_max = 1.5080791
den_err = 1.1821343e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5080685
Pold_max = 1.5080774
den_err = 1.1024668e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5080675
Pold_max = 1.5080758
den_err = 1.0281005e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5080667
Pold_max = 1.5080744
den_err = 9.5869032e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8480000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7130000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.46535
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.77025
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 3.3220000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.206
actual force: n=  0 MOL[i].f[n]=  0.0310967315145
all forces: n= 

s=  0 force(s,n)=  (0.0310967315145-0j)
s=  1 force(s,n)=  (0.0674673079818-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0407225949994
all forces: n= 

s=  0 force(s,n)=  (-0.0407225949994-0j)
s=  1 force(s,n)=  (-0.0175019531412-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0882539572606
all forces: n= 

s=  0 force(s,n)=  (-0.0882539572606-0j)
s=  1 force(s,n)=  (-0.0606324772321-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0274128874378
all forces: n= 

s=  0 force(s,n)=  (-0.0274128874378-0j)
s=  1 force(s,n)=  (-0.0590995998354-0j)
actual force: n=  4 MOL[i].f[n]=  0.0607065437551
all forces: n= 

s=  0 force(s,n)=  (0.0607065437551-0j)
s=  1 force(s,n)=  (0.0474424119455-0j)
actual force: n=  5 MOL[i].f[n]=  0.0441418299929
all forces: n= 

s=  0 force(s,n)=  (0.0441418299929-0j)
s=  1 force(s,n)=  (0.0713002748575-0j)
actual force: n=  6 MOL[i].f[n]=  -0.122403366351
all forces: n= 

s=  0 force(s,n)=  (-0.122403366351-0j)
s=  1 force(s,n)=  (-0.128072792445-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0890784121277
all forces: n= 

s=  0 force(s,n)=  (-0.0890784121277-0j)
s=  1 force(s,n)=  (-0.0370437474376-0j)
actual force: n=  8 MOL[i].f[n]=  0.0373095912062
all forces: n= 

s=  0 force(s,n)=  (0.0373095912062-0j)
s=  1 force(s,n)=  (0.100463250758-0j)
actual force: n=  9 MOL[i].f[n]=  0.00831554048164
all forces: n= 

s=  0 force(s,n)=  (0.00831554048164-0j)
s=  1 force(s,n)=  (-0.0223001800337-0j)
actual force: n=  10 MOL[i].f[n]=  0.0465629420848
all forces: n= 

s=  0 force(s,n)=  (0.0465629420848-0j)
s=  1 force(s,n)=  (-0.0119637690136-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0244918173848
all forces: n= 

s=  0 force(s,n)=  (-0.0244918173848-0j)
s=  1 force(s,n)=  (-0.0630435792288-0j)
actual force: n=  12 MOL[i].f[n]=  -0.198295382402
all forces: n= 

s=  0 force(s,n)=  (-0.198295382402-0j)
s=  1 force(s,n)=  (-0.179924681421-0j)
actual force: n=  13 MOL[i].f[n]=  -0.136497139398
all forces: n= 

s=  0 force(s,n)=  (-0.136497139398-0j)
s=  1 force(s,n)=  (-0.117816031363-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0129488379221
all forces: n= 

s=  0 force(s,n)=  (-0.0129488379221-0j)
s=  1 force(s,n)=  (-0.0341152739102-0j)
actual force: n=  15 MOL[i].f[n]=  0.163630383769
all forces: n= 

s=  0 force(s,n)=  (0.163630383769-0j)
s=  1 force(s,n)=  (0.146087286766-0j)
actual force: n=  16 MOL[i].f[n]=  0.127359190664
all forces: n= 

s=  0 force(s,n)=  (0.127359190664-0j)
s=  1 force(s,n)=  (0.0841428116427-0j)
actual force: n=  17 MOL[i].f[n]=  0.0481258452884
all forces: n= 

s=  0 force(s,n)=  (0.0481258452884-0j)
s=  1 force(s,n)=  (0.00647433031601-0j)
actual force: n=  18 MOL[i].f[n]=  0.0269996916014
all forces: n= 

s=  0 force(s,n)=  (0.0269996916014-0j)
s=  1 force(s,n)=  (0.0214539835056-0j)
actual force: n=  19 MOL[i].f[n]=  0.00233545066846
all forces: n= 

s=  0 force(s,n)=  (0.00233545066846-0j)
s=  1 force(s,n)=  (0.0115110225911-0j)
actual force: n=  20 MOL[i].f[n]=  0.0178844635677
all forces: n= 

s=  0 force(s,n)=  (0.0178844635677-0j)
s=  1 force(s,n)=  (0.0133458196901-0j)
actual force: n=  21 MOL[i].f[n]=  0.00250948091315
all forces: n= 

s=  0 force(s,n)=  (0.00250948091315-0j)
s=  1 force(s,n)=  (0.00108890843879-0j)
actual force: n=  22 MOL[i].f[n]=  0.00504292705125
all forces: n= 

s=  0 force(s,n)=  (0.00504292705125-0j)
s=  1 force(s,n)=  (0.00463655662064-0j)
actual force: n=  23 MOL[i].f[n]=  0.0175712679173
all forces: n= 

s=  0 force(s,n)=  (0.0175712679173-0j)
s=  1 force(s,n)=  (0.0190547009802-0j)
actual force: n=  24 MOL[i].f[n]=  0.0152092067959
all forces: n= 

s=  0 force(s,n)=  (0.0152092067959-0j)
s=  1 force(s,n)=  (0.0168193468782-0j)
actual force: n=  25 MOL[i].f[n]=  0.0205014525788
all forces: n= 

s=  0 force(s,n)=  (0.0205014525788-0j)
s=  1 force(s,n)=  (0.0176374618163-0j)
actual force: n=  26 MOL[i].f[n]=  0.00345495714479
all forces: n= 

s=  0 force(s,n)=  (0.00345495714479-0j)
s=  1 force(s,n)=  (0.00532839833187-0j)
actual force: n=  27 MOL[i].f[n]=  0.00645123741133
all forces: n= 

s=  0 force(s,n)=  (0.00645123741133-0j)
s=  1 force(s,n)=  (0.00649924482265-0j)
actual force: n=  28 MOL[i].f[n]=  0.0273365641263
all forces: n= 

s=  0 force(s,n)=  (0.0273365641263-0j)
s=  1 force(s,n)=  (0.0267079554312-0j)
actual force: n=  29 MOL[i].f[n]=  0.0678458751068
all forces: n= 

s=  0 force(s,n)=  (0.0678458751068-0j)
s=  1 force(s,n)=  (0.0672890791046-0j)
actual force: n=  30 MOL[i].f[n]=  0.0141055823331
all forces: n= 

s=  0 force(s,n)=  (0.0141055823331-0j)
s=  1 force(s,n)=  (0.0152530530879-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00818754133718
all forces: n= 

s=  0 force(s,n)=  (-0.00818754133718-0j)
s=  1 force(s,n)=  (-0.00968152542417-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0340454822835
all forces: n= 

s=  0 force(s,n)=  (-0.0340454822835-0j)
s=  1 force(s,n)=  (-0.0344998293888-0j)
actual force: n=  33 MOL[i].f[n]=  0.0832596638656
all forces: n= 

s=  0 force(s,n)=  (0.0832596638656-0j)
s=  1 force(s,n)=  (0.189999628246-0j)
actual force: n=  34 MOL[i].f[n]=  -0.024620785804
all forces: n= 

s=  0 force(s,n)=  (-0.024620785804-0j)
s=  1 force(s,n)=  (-0.0241026425663-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0318315625487
all forces: n= 

s=  0 force(s,n)=  (-0.0318315625487-0j)
s=  1 force(s,n)=  (0.0512845619274-0j)
actual force: n=  36 MOL[i].f[n]=  0.0031773306815
all forces: n= 

s=  0 force(s,n)=  (0.0031773306815-0j)
s=  1 force(s,n)=  (-0.01200526831-0j)
actual force: n=  37 MOL[i].f[n]=  0.0178103330329
all forces: n= 

s=  0 force(s,n)=  (0.0178103330329-0j)
s=  1 force(s,n)=  (0.0131711365998-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0150419499759
all forces: n= 

s=  0 force(s,n)=  (-0.0150419499759-0j)
s=  1 force(s,n)=  (-0.0152798936623-0j)
actual force: n=  39 MOL[i].f[n]=  -0.000358879137115
all forces: n= 

s=  0 force(s,n)=  (-0.000358879137115-0j)
s=  1 force(s,n)=  (-0.0939066705174-0j)
actual force: n=  40 MOL[i].f[n]=  -0.101351113933
all forces: n= 

s=  0 force(s,n)=  (-0.101351113933-0j)
s=  1 force(s,n)=  (-0.101072258358-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0902881312251
all forces: n= 

s=  0 force(s,n)=  (-0.0902881312251-0j)
s=  1 force(s,n)=  (-0.181790386197-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0386117025999
all forces: n= 

s=  0 force(s,n)=  (-0.0386117025999-0j)
s=  1 force(s,n)=  (-0.0216707141012-0j)
actual force: n=  43 MOL[i].f[n]=  0.107544328677
all forces: n= 

s=  0 force(s,n)=  (0.107544328677-0j)
s=  1 force(s,n)=  (0.110190900565-0j)
actual force: n=  44 MOL[i].f[n]=  0.061272816533
all forces: n= 

s=  0 force(s,n)=  (0.061272816533-0j)
s=  1 force(s,n)=  (0.0526564234556-0j)
actual force: n=  45 MOL[i].f[n]=  0.0648997604883
all forces: n= 

s=  0 force(s,n)=  (0.0648997604883-0j)
s=  1 force(s,n)=  (0.0842884524341-0j)
actual force: n=  46 MOL[i].f[n]=  0.000137284816866
all forces: n= 

s=  0 force(s,n)=  (0.000137284816866-0j)
s=  1 force(s,n)=  (0.0206874148669-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0680258218895
all forces: n= 

s=  0 force(s,n)=  (-0.0680258218895-0j)
s=  1 force(s,n)=  (-0.0668824479841-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0552211289281
all forces: n= 

s=  0 force(s,n)=  (-0.0552211289281-0j)
s=  1 force(s,n)=  (-0.0644484180501-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0159959504297
all forces: n= 

s=  0 force(s,n)=  (-0.0159959504297-0j)
s=  1 force(s,n)=  (-0.0132154770548-0j)
actual force: n=  50 MOL[i].f[n]=  0.0139890382745
all forces: n= 

s=  0 force(s,n)=  (0.0139890382745-0j)
s=  1 force(s,n)=  (0.0121037010131-0j)
actual force: n=  51 MOL[i].f[n]=  0.112971866262
all forces: n= 

s=  0 force(s,n)=  (0.112971866262-0j)
s=  1 force(s,n)=  (0.112485468758-0j)
actual force: n=  52 MOL[i].f[n]=  -0.037940457612
all forces: n= 

s=  0 force(s,n)=  (-0.037940457612-0j)
s=  1 force(s,n)=  (-0.0377878560483-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0276281333799
all forces: n= 

s=  0 force(s,n)=  (-0.0276281333799-0j)
s=  1 force(s,n)=  (-0.0185766837504-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0199786246323
all forces: n= 

s=  0 force(s,n)=  (-0.0199786246323-0j)
s=  1 force(s,n)=  (-0.0140978845744-0j)
actual force: n=  55 MOL[i].f[n]=  0.00765302329285
all forces: n= 

s=  0 force(s,n)=  (0.00765302329285-0j)
s=  1 force(s,n)=  (0.0018094916253-0j)
actual force: n=  56 MOL[i].f[n]=  -0.209372095584
all forces: n= 

s=  0 force(s,n)=  (-0.209372095584-0j)
s=  1 force(s,n)=  (-0.215897609039-0j)
actual force: n=  57 MOL[i].f[n]=  0.0109705522158
all forces: n= 

s=  0 force(s,n)=  (0.0109705522158-0j)
s=  1 force(s,n)=  (0.0111649035636-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0113979607359
all forces: n= 

s=  0 force(s,n)=  (-0.0113979607359-0j)
s=  1 force(s,n)=  (-0.011151170781-0j)
actual force: n=  59 MOL[i].f[n]=  0.0381893106873
all forces: n= 

s=  0 force(s,n)=  (0.0381893106873-0j)
s=  1 force(s,n)=  (0.0381114568729-0j)
actual force: n=  60 MOL[i].f[n]=  0.15051234181
all forces: n= 

s=  0 force(s,n)=  (0.15051234181-0j)
s=  1 force(s,n)=  (0.15574806218-0j)
actual force: n=  61 MOL[i].f[n]=  0.0469548631242
all forces: n= 

s=  0 force(s,n)=  (0.0469548631242-0j)
s=  1 force(s,n)=  (0.0413747335511-0j)
actual force: n=  62 MOL[i].f[n]=  0.0912877128588
all forces: n= 

s=  0 force(s,n)=  (0.0912877128588-0j)
s=  1 force(s,n)=  (0.0915371951126-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0612541902072
all forces: n= 

s=  0 force(s,n)=  (-0.0612541902072-0j)
s=  1 force(s,n)=  (-0.0623691085365-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00069226623879
all forces: n= 

s=  0 force(s,n)=  (-0.00069226623879-0j)
s=  1 force(s,n)=  (0.00058555350115-0j)
actual force: n=  65 MOL[i].f[n]=  0.0160182812318
all forces: n= 

s=  0 force(s,n)=  (0.0160182812318-0j)
s=  1 force(s,n)=  (0.0167203734575-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0793056921338
all forces: n= 

s=  0 force(s,n)=  (-0.0793056921338-0j)
s=  1 force(s,n)=  (-0.0805704378078-0j)
actual force: n=  67 MOL[i].f[n]=  -0.00417716597991
all forces: n= 

s=  0 force(s,n)=  (-0.00417716597991-0j)
s=  1 force(s,n)=  (1.26767328983e-05-0j)
actual force: n=  68 MOL[i].f[n]=  0.0902766174679
all forces: n= 

s=  0 force(s,n)=  (0.0902766174679-0j)
s=  1 force(s,n)=  (0.0921344605524-0j)
actual force: n=  69 MOL[i].f[n]=  -0.047166516283
all forces: n= 

s=  0 force(s,n)=  (-0.047166516283-0j)
s=  1 force(s,n)=  (-0.0464042700842-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00652391703874
all forces: n= 

s=  0 force(s,n)=  (-0.00652391703874-0j)
s=  1 force(s,n)=  (-0.00794364662034-0j)
actual force: n=  71 MOL[i].f[n]=  -0.016069060544
all forces: n= 

s=  0 force(s,n)=  (-0.016069060544-0j)
s=  1 force(s,n)=  (-0.0166622185724-0j)
actual force: n=  72 MOL[i].f[n]=  -0.000126823616428
all forces: n= 

s=  0 force(s,n)=  (-0.000126823616428-0j)
s=  1 force(s,n)=  (4.27543837636e-05-0j)
actual force: n=  73 MOL[i].f[n]=  0.00115818977838
all forces: n= 

s=  0 force(s,n)=  (0.00115818977838-0j)
s=  1 force(s,n)=  (0.00107421179832-0j)
actual force: n=  74 MOL[i].f[n]=  0.0140827114108
all forces: n= 

s=  0 force(s,n)=  (0.0140827114108-0j)
s=  1 force(s,n)=  (0.0137672598779-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0439741764143
all forces: n= 

s=  0 force(s,n)=  (-0.0439741764143-0j)
s=  1 force(s,n)=  (-0.0435283753308-0j)
actual force: n=  76 MOL[i].f[n]=  0.00608221198356
all forces: n= 

s=  0 force(s,n)=  (0.00608221198356-0j)
s=  1 force(s,n)=  (0.00829573852096-0j)
actual force: n=  77 MOL[i].f[n]=  0.0565465313093
all forces: n= 

s=  0 force(s,n)=  (0.0565465313093-0j)
s=  1 force(s,n)=  (0.0558091126577-0j)
half  4.97649982619 -11.2549492455 -0.0274128874378 -113.539821687
end  4.97649982619 -11.5290781198 -0.0274128874378 0.189745273813
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.97649982619 -11.5290781198 -0.0274128874378
n= 0 D(0,1,n)=  0.394379560022
n= 1 D(0,1,n)=  -0.142567228485
n= 2 D(0,1,n)=  3.90733825593
n= 3 D(0,1,n)=  -0.884769815851
n= 4 D(0,1,n)=  -4.7750834383
n= 5 D(0,1,n)=  -1.39386468336
n= 6 D(0,1,n)=  2.0663983001
n= 7 D(0,1,n)=  -2.31368206381
n= 8 D(0,1,n)=  -2.03623492172
n= 9 D(0,1,n)=  4.1357757468
n= 10 D(0,1,n)=  -0.890939204734
n= 11 D(0,1,n)=  3.39514728351
n= 12 D(0,1,n)=  -10.8591041458
n= 13 D(0,1,n)=  4.33173335132
n= 14 D(0,1,n)=  -2.28639521944
n= 15 D(0,1,n)=  -0.682534957422
n= 16 D(0,1,n)=  2.54875616228
n= 17 D(0,1,n)=  -2.11218014088
n= 18 D(0,1,n)=  -1.24957908571
n= 19 D(0,1,n)=  -1.79546946108
n= 20 D(0,1,n)=  -0.673167385641
n= 21 D(0,1,n)=  0.503027976493
n= 22 D(0,1,n)=  2.62537646629
n= 23 D(0,1,n)=  2.17517148593
n= 24 D(0,1,n)=  1.34217217216
n= 25 D(0,1,n)=  0.0365852752062
n= 26 D(0,1,n)=  0.704135379635
n= 27 D(0,1,n)=  1.92402249457
n= 28 D(0,1,n)=  0.437755773501
n= 29 D(0,1,n)=  1.00026828229
n= 30 D(0,1,n)=  2.94426596951
n= 31 D(0,1,n)=  -0.602117837372
n= 32 D(0,1,n)=  -0.812881154828
n= 33 D(0,1,n)=  -2.96682543588
n= 34 D(0,1,n)=  6.72912233114
n= 35 D(0,1,n)=  0.896238011367
n= 36 D(0,1,n)=  1.59255130638
n= 37 D(0,1,n)=  -7.61822109221
n= 38 D(0,1,n)=  -2.72333427193
n= 39 D(0,1,n)=  4.50317369667
n= 40 D(0,1,n)=  4.10361739181
n= 41 D(0,1,n)=  2.01099211506
n= 42 D(0,1,n)=  0.809652509196
n= 43 D(0,1,n)=  1.41012235336
n= 44 D(0,1,n)=  0.764317786825
n= 45 D(0,1,n)=  -0.53359017026
n= 46 D(0,1,n)=  -4.15265272921
n= 47 D(0,1,n)=  -5.84066397817
n= 48 D(0,1,n)=  -7.46756549865
n= 49 D(0,1,n)=  1.81745469749
n= 50 D(0,1,n)=  12.5542640073
n= 51 D(0,1,n)=  0.180144520532
n= 52 D(0,1,n)=  -1.85542554726
n= 53 D(0,1,n)=  3.0684991261
n= 54 D(0,1,n)=  -2.69427673752
n= 55 D(0,1,n)=  12.4586694535
n= 56 D(0,1,n)=  -1.53886043988
n= 57 D(0,1,n)=  -2.84448148752
n= 58 D(0,1,n)=  -11.2381011847
n= 59 D(0,1,n)=  -7.76784559888
n= 60 D(0,1,n)=  1.41881040042
n= 61 D(0,1,n)=  2.53487960762
n= 62 D(0,1,n)=  2.4951390694
n= 63 D(0,1,n)=  0.140885077442
n= 64 D(0,1,n)=  0.269163573668
n= 65 D(0,1,n)=  -0.472772564316
n= 66 D(0,1,n)=  1.18730838841
n= 67 D(0,1,n)=  -5.85380372375
n= 68 D(0,1,n)=  -6.33517474141
n= 69 D(0,1,n)=  7.53525955702
n= 70 D(0,1,n)=  1.91965768943
n= 71 D(0,1,n)=  1.81548829851
n= 72 D(0,1,n)=  -0.256309158548
n= 73 D(0,1,n)=  0.0775516348909
n= 74 D(0,1,n)=  -0.239161885551
n= 75 D(0,1,n)=  -0.238791182596
n= 76 D(0,1,n)=  -0.0623822505909
n= 77 D(0,1,n)=  -0.55446211586
v=  [-0.00053507380249584761, -0.00040661006242533575, 0.0002241491130343321, -0.00053909841916348691, 7.158168804703679e-05, -0.00023491932714430215, -0.00035194695584845996, 0.00037987750746477548, -0.00036460890258636371, -4.235805397448168e-05, -0.0003289123870278341, 0.00049509190336583311, 0.00086114998041871926, -0.00013753818436310652, 4.4768817107081591e-05, -0.00094821520573391837, -0.00015903589609047781, -8.077171735081356e-05, 0.0019131232867038337, 0.001761441139107691, -0.00090192530479237638, -0.00073455122596610798, 0.0013698215285337675, 0.0033450179768542677, -0.00036334578719843957, -0.0030936625600717334, 0.0011974878985777614, 0.0019889278370056294, 0.00028203586834503371, 0.00055554087886245101, -0.00063891303014058042, 0.00029816456089949863, 0.00011384311469721033, 0.00074380910216878201, 0.00027867148766606115, -0.00055143876660510526, 0.00039870597736225462, -0.0021220915127678824, -8.7100200411335777e-05, -0.00020550629567696327, -9.9657167114893522e-05, 3.6047634252134437e-05, 0.00034516930238046468, 0.0027079199153338387, 0.0014011776068319018, -0.00080504898661106546, -0.00045445944169125377, 0.00052406129574283456, 0.00041348745796487098, 0.00073298812214188771, -0.00031942600210776908, 0.00061157527959347473, 0.00049900145726778516, -0.00038658756950229035, 0.00092859448435567875, 0.00010303036822134778, -0.0001979412710940765, -0.0021226254579791953, 0.0015804949494054896, 0.0024369288629835645, -0.00070376081859006368, -0.00097202106446049044, 0.00032593436977743637, 0.0029694947974901308, 0.0022050482663642022, -0.00067798088323672411, 0.0001977946340538162, -0.00011714173788640628, -0.00018266168116820784, -0.0011858834183598112, 0.00069687669718774452, 0.0016734417990812221, 0.00035102761006320092, -0.0003393360550548921, 0.00041591163968904006, 0.00047667583021713378, 0.0015702964531501091, -0.00048825481813582024]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999654
Pold_max = 1.9998130
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998130
den_err = 1.9981157
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999910
Pold_max = 1.9999654
den_err = 1.9999049
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999952
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999943
Pold_max = 1.9999910
den_err = 1.9999952
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999944
Pold_max = 1.9999943
den_err = 1.9999957
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999866
Pold_max = 1.9999998
den_err = 0.39999913
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999135
Pold_max = 1.6007073
den_err = 0.31999607
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9299830
Pold_max = 1.4812953
den_err = 0.25598225
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5480877
Pold_max = 1.4065439
den_err = 0.18933469
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5328279
Pold_max = 1.3586647
den_err = 0.12661191
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5229359
Pold_max = 1.3294443
den_err = 0.10346705
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5163511
Pold_max = 1.3701210
den_err = 0.083972895
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5119043
Pold_max = 1.4006840
den_err = 0.067894126
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5088747
Pold_max = 1.4238174
den_err = 0.054784149
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5067995
Pold_max = 1.4414348
den_err = 0.044158465
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5053735
Pold_max = 1.4549228
den_err = 0.035574372
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5043921
Pold_max = 1.4652981
den_err = 0.028652325
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5037163
Pold_max = 1.4733132
den_err = 0.023076309
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5032507
Pold_max = 1.4795290
den_err = 0.018587127
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5029297
Pold_max = 1.4843665
den_err = 0.014973939
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5027077
Pold_max = 1.4881433
den_err = 0.012066063
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5025532
Pold_max = 1.4911006
den_err = 0.0097257192
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5024444
Pold_max = 1.4934220
den_err = 0.0078418878
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5023660
Pold_max = 1.4952483
den_err = 0.0063252099
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5023078
Pold_max = 1.4966875
den_err = 0.0051038102
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5022626
Pold_max = 1.4978232
den_err = 0.0041199001
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5022257
Pold_max = 1.4987201
den_err = 0.0033270275
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5021940
Pold_max = 1.4994286
den_err = 0.0026878566
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5021653
Pold_max = 1.4999880
den_err = 0.0021723787
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5021384
Pold_max = 1.5004292
den_err = 0.0017564729
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5021126
Pold_max = 1.5007764
den_err = 0.0014582789
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5020873
Pold_max = 1.5010488
den_err = 0.0012993257
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5020624
Pold_max = 1.5012616
den_err = 0.0011586129
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5020378
Pold_max = 1.5014267
den_err = 0.0010340477
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5020136
Pold_max = 1.5015539
den_err = 0.00092374006
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5019898
Pold_max = 1.5016507
den_err = 0.00082599979
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5019665
Pold_max = 1.5017232
den_err = 0.00073932670
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5019438
Pold_max = 1.5017765
den_err = 0.00066239608
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5019218
Pold_max = 1.5018145
den_err = 0.00059404253
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5019005
Pold_max = 1.5018404
den_err = 0.00053324331
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5018800
Pold_max = 1.5018567
den_err = 0.00047910233
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5018604
Pold_max = 1.5018654
den_err = 0.00043083514
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5018418
Pold_max = 1.5018683
den_err = 0.00038775522
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5018240
Pold_max = 1.5018668
den_err = 0.00034926167
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5018071
Pold_max = 1.5018618
den_err = 0.00031482826
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5017912
Pold_max = 1.5018542
den_err = 0.00028399380
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5017762
Pold_max = 1.5018448
den_err = 0.00025635367
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5017620
Pold_max = 1.5018341
den_err = 0.00023155247
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5017487
Pold_max = 1.5018225
den_err = 0.00020927763
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5017363
Pold_max = 1.5018104
den_err = 0.00018925388
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5017246
Pold_max = 1.5017981
den_err = 0.00017123841
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5017137
Pold_max = 1.5017857
den_err = 0.00015501678
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5017036
Pold_max = 1.5017735
den_err = 0.00014039926
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5016941
Pold_max = 1.5017615
den_err = 0.00012721780
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5016853
Pold_max = 1.5017500
den_err = 0.00011532328
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5016771
Pold_max = 1.5017388
den_err = 0.00010458324
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5016695
Pold_max = 1.5017281
den_err = 9.4879802e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5016624
Pold_max = 1.5017179
den_err = 8.6107980e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5016558
Pold_max = 1.5017082
den_err = 7.8174116e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5016497
Pold_max = 1.5016990
den_err = 7.0994565e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5016441
Pold_max = 1.5016904
den_err = 6.4494540e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5016388
Pold_max = 1.5016823
den_err = 5.8607099e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5016340
Pold_max = 1.5016746
den_err = 5.3272260e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5016295
Pold_max = 1.5016675
den_err = 4.8436223e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5016253
Pold_max = 1.5016608
den_err = 4.4050693e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5016215
Pold_max = 1.5016545
den_err = 4.0072270e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5016179
Pold_max = 1.5016487
den_err = 3.6461931e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5016146
Pold_max = 1.5016432
den_err = 3.3184552e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5016116
Pold_max = 1.5016382
den_err = 3.0208504e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5016088
Pold_max = 1.5016335
den_err = 2.7505280e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5016062
Pold_max = 1.5016291
den_err = 2.5049171e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5016038
Pold_max = 1.5016250
den_err = 2.2816981e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5016015
Pold_max = 1.5016213
den_err = 2.0816136e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5015995
Pold_max = 1.5016178
den_err = 1.9411434e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5015976
Pold_max = 1.5016145
den_err = 1.8099847e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5015958
Pold_max = 1.5016115
den_err = 1.6875410e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5015942
Pold_max = 1.5016087
den_err = 1.5732512e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5015927
Pold_max = 1.5016061
den_err = 1.4665880e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5015913
Pold_max = 1.5016038
den_err = 1.3670562e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5015900
Pold_max = 1.5016016
den_err = 1.2741907e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5015889
Pold_max = 1.5015995
den_err = 1.1875555e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5015878
Pold_max = 1.5015976
den_err = 1.1067415e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5015867
Pold_max = 1.5015959
den_err = 1.0313657e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5015858
Pold_max = 1.5015942
den_err = 9.6106879e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.57266
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.87847
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.145
actual force: n=  0 MOL[i].f[n]=  0.0679030020642
all forces: n= 

s=  0 force(s,n)=  (0.0679030020642-0j)
s=  1 force(s,n)=  (0.11181664328-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0066535088542
all forces: n= 

s=  0 force(s,n)=  (-0.0066535088542-0j)
s=  1 force(s,n)=  (0.0117313622134-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0982824785639
all forces: n= 

s=  0 force(s,n)=  (-0.0982824785639-0j)
s=  1 force(s,n)=  (-0.0774832237378-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0104367631125
all forces: n= 

s=  0 force(s,n)=  (-0.0104367631125-0j)
s=  1 force(s,n)=  (-0.0526752453476-0j)
actual force: n=  4 MOL[i].f[n]=  0.0957229275547
all forces: n= 

s=  0 force(s,n)=  (0.0957229275547-0j)
s=  1 force(s,n)=  (0.0803751432195-0j)
actual force: n=  5 MOL[i].f[n]=  0.0791535712872
all forces: n= 

s=  0 force(s,n)=  (0.0791535712872-0j)
s=  1 force(s,n)=  (0.113715712839-0j)
actual force: n=  6 MOL[i].f[n]=  -0.121965913581
all forces: n= 

s=  0 force(s,n)=  (-0.121965913581-0j)
s=  1 force(s,n)=  (-0.124890302274-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0948172256425
all forces: n= 

s=  0 force(s,n)=  (-0.0948172256425-0j)
s=  1 force(s,n)=  (-0.0346022758901-0j)
actual force: n=  8 MOL[i].f[n]=  0.0308357773719
all forces: n= 

s=  0 force(s,n)=  (0.0308357773719-0j)
s=  1 force(s,n)=  (0.0934785505778-0j)
actual force: n=  9 MOL[i].f[n]=  -0.00177566711894
all forces: n= 

s=  0 force(s,n)=  (-0.00177566711894-0j)
s=  1 force(s,n)=  (-0.0370120914109-0j)
actual force: n=  10 MOL[i].f[n]=  0.0324473065237
all forces: n= 

s=  0 force(s,n)=  (0.0324473065237-0j)
s=  1 force(s,n)=  (-0.0277839979463-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0364930913388
all forces: n= 

s=  0 force(s,n)=  (-0.0364930913388-0j)
s=  1 force(s,n)=  (-0.0708716174297-0j)
actual force: n=  12 MOL[i].f[n]=  -0.250633490381
all forces: n= 

s=  0 force(s,n)=  (-0.250633490381-0j)
s=  1 force(s,n)=  (-0.226069985338-0j)
actual force: n=  13 MOL[i].f[n]=  -0.153051453907
all forces: n= 

s=  0 force(s,n)=  (-0.153051453907-0j)
s=  1 force(s,n)=  (-0.133933792979-0j)
actual force: n=  14 MOL[i].f[n]=  -0.00487275350191
all forces: n= 

s=  0 force(s,n)=  (-0.00487275350191-0j)
s=  1 force(s,n)=  (-0.03003865527-0j)
actual force: n=  15 MOL[i].f[n]=  0.213284159586
all forces: n= 

s=  0 force(s,n)=  (0.213284159586-0j)
s=  1 force(s,n)=  (0.192370503102-0j)
actual force: n=  16 MOL[i].f[n]=  0.148338487907
all forces: n= 

s=  0 force(s,n)=  (0.148338487907-0j)
s=  1 force(s,n)=  (0.106523909456-0j)
actual force: n=  17 MOL[i].f[n]=  0.0557533200621
all forces: n= 

s=  0 force(s,n)=  (0.0557533200621-0j)
s=  1 force(s,n)=  (0.0151069815814-0j)
actual force: n=  18 MOL[i].f[n]=  -0.00912927151497
all forces: n= 

s=  0 force(s,n)=  (-0.00912927151497-0j)
s=  1 force(s,n)=  (-0.0147850808504-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0291669799821
all forces: n= 

s=  0 force(s,n)=  (-0.0291669799821-0j)
s=  1 force(s,n)=  (-0.018668164622-0j)
actual force: n=  20 MOL[i].f[n]=  0.0281809850557
all forces: n= 

s=  0 force(s,n)=  (0.0281809850557-0j)
s=  1 force(s,n)=  (0.02272247221-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00487674696251
all forces: n= 

s=  0 force(s,n)=  (-0.00487674696251-0j)
s=  1 force(s,n)=  (-0.00647076566629-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0265588533683
all forces: n= 

s=  0 force(s,n)=  (-0.0265588533683-0j)
s=  1 force(s,n)=  (-0.0270481736671-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0176219789944
all forces: n= 

s=  0 force(s,n)=  (-0.0176219789944-0j)
s=  1 force(s,n)=  (-0.0158356972516-0j)
actual force: n=  24 MOL[i].f[n]=  0.0339869603557
all forces: n= 

s=  0 force(s,n)=  (0.0339869603557-0j)
s=  1 force(s,n)=  (0.0359472258297-0j)
actual force: n=  25 MOL[i].f[n]=  0.0347388460228
all forces: n= 

s=  0 force(s,n)=  (0.0347388460228-0j)
s=  1 force(s,n)=  (0.0312764012148-0j)
actual force: n=  26 MOL[i].f[n]=  0.00353087788512
all forces: n= 

s=  0 force(s,n)=  (0.00353087788512-0j)
s=  1 force(s,n)=  (0.00585172680434-0j)
actual force: n=  27 MOL[i].f[n]=  0.00188351199839
all forces: n= 

s=  0 force(s,n)=  (0.00188351199839-0j)
s=  1 force(s,n)=  (0.00198308408195-0j)
actual force: n=  28 MOL[i].f[n]=  0.0215815227177
all forces: n= 

s=  0 force(s,n)=  (0.0215815227177-0j)
s=  1 force(s,n)=  (0.0208798513078-0j)
actual force: n=  29 MOL[i].f[n]=  0.0592305401073
all forces: n= 

s=  0 force(s,n)=  (0.0592305401073-0j)
s=  1 force(s,n)=  (0.0586692718021-0j)
actual force: n=  30 MOL[i].f[n]=  0.0137566581159
all forces: n= 

s=  0 force(s,n)=  (0.0137566581159-0j)
s=  1 force(s,n)=  (0.0149051354426-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00803232872975
all forces: n= 

s=  0 force(s,n)=  (-0.00803232872975-0j)
s=  1 force(s,n)=  (-0.00954465680114-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0332324774155
all forces: n= 

s=  0 force(s,n)=  (-0.0332324774155-0j)
s=  1 force(s,n)=  (-0.0337567113066-0j)
actual force: n=  33 MOL[i].f[n]=  0.0892997064528
all forces: n= 

s=  0 force(s,n)=  (0.0892997064528-0j)
s=  1 force(s,n)=  (0.196659193598-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0467737114081
all forces: n= 

s=  0 force(s,n)=  (-0.0467737114081-0j)
s=  1 force(s,n)=  (-0.0468091285085-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0198784874474
all forces: n= 

s=  0 force(s,n)=  (-0.0198784874474-0j)
s=  1 force(s,n)=  (0.062686292413-0j)
actual force: n=  36 MOL[i].f[n]=  -0.015929659593
all forces: n= 

s=  0 force(s,n)=  (-0.015929659593-0j)
s=  1 force(s,n)=  (-0.0311740042147-0j)
actual force: n=  37 MOL[i].f[n]=  0.0407932345412
all forces: n= 

s=  0 force(s,n)=  (0.0407932345412-0j)
s=  1 force(s,n)=  (0.036538828803-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0125511699001
all forces: n= 

s=  0 force(s,n)=  (-0.0125511699001-0j)
s=  1 force(s,n)=  (-0.0132520353842-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0150297404416
all forces: n= 

s=  0 force(s,n)=  (-0.0150297404416-0j)
s=  1 force(s,n)=  (-0.10324627266-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0781050678888
all forces: n= 

s=  0 force(s,n)=  (-0.0781050678888-0j)
s=  1 force(s,n)=  (-0.0804711387851-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0784605300055
all forces: n= 

s=  0 force(s,n)=  (-0.0784605300055-0j)
s=  1 force(s,n)=  (-0.175435156815-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0316798346591
all forces: n= 

s=  0 force(s,n)=  (-0.0316798346591-0j)
s=  1 force(s,n)=  (-0.0167474054947-0j)
actual force: n=  43 MOL[i].f[n]=  0.0832801361341
all forces: n= 

s=  0 force(s,n)=  (0.0832801361341-0j)
s=  1 force(s,n)=  (0.0893003910794-0j)
actual force: n=  44 MOL[i].f[n]=  0.0541885289735
all forces: n= 

s=  0 force(s,n)=  (0.0541885289735-0j)
s=  1 force(s,n)=  (0.0491278566434-0j)
actual force: n=  45 MOL[i].f[n]=  0.105968254219
all forces: n= 

s=  0 force(s,n)=  (0.105968254219-0j)
s=  1 force(s,n)=  (0.118236633218-0j)
actual force: n=  46 MOL[i].f[n]=  0.00776442848338
all forces: n= 

s=  0 force(s,n)=  (0.00776442848338-0j)
s=  1 force(s,n)=  (0.0232371754431-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0752772616079
all forces: n= 

s=  0 force(s,n)=  (-0.0752772616079-0j)
s=  1 force(s,n)=  (-0.0704945370609-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0799644294377
all forces: n= 

s=  0 force(s,n)=  (-0.0799644294377-0j)
s=  1 force(s,n)=  (-0.0821693008233-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0215444454112
all forces: n= 

s=  0 force(s,n)=  (-0.0215444454112-0j)
s=  1 force(s,n)=  (-0.0167858983743-0j)
actual force: n=  50 MOL[i].f[n]=  0.0279664330205
all forces: n= 

s=  0 force(s,n)=  (0.0279664330205-0j)
s=  1 force(s,n)=  (0.0245986513405-0j)
actual force: n=  51 MOL[i].f[n]=  0.112379425969
all forces: n= 

s=  0 force(s,n)=  (0.112379425969-0j)
s=  1 force(s,n)=  (0.113515081815-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0417982089405
all forces: n= 

s=  0 force(s,n)=  (-0.0417982089405-0j)
s=  1 force(s,n)=  (-0.041124729191-0j)
actual force: n=  53 MOL[i].f[n]=  0.00323672617453
all forces: n= 

s=  0 force(s,n)=  (0.00323672617453-0j)
s=  1 force(s,n)=  (0.00787192670319-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0559140606484
all forces: n= 

s=  0 force(s,n)=  (-0.0559140606484-0j)
s=  1 force(s,n)=  (-0.0513243040655-0j)
actual force: n=  55 MOL[i].f[n]=  0.00387550080473
all forces: n= 

s=  0 force(s,n)=  (0.00387550080473-0j)
s=  1 force(s,n)=  (-0.00128832528923-0j)
actual force: n=  56 MOL[i].f[n]=  -0.214165040784
all forces: n= 

s=  0 force(s,n)=  (-0.214165040784-0j)
s=  1 force(s,n)=  (-0.21781466459-0j)
actual force: n=  57 MOL[i].f[n]=  0.00695616467289
all forces: n= 

s=  0 force(s,n)=  (0.00695616467289-0j)
s=  1 force(s,n)=  (0.00706537625596-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0128472999888
all forces: n= 

s=  0 force(s,n)=  (-0.0128472999888-0j)
s=  1 force(s,n)=  (-0.0128970581102-0j)
actual force: n=  59 MOL[i].f[n]=  0.0143285791574
all forces: n= 

s=  0 force(s,n)=  (0.0143285791574-0j)
s=  1 force(s,n)=  (0.0143562705971-0j)
actual force: n=  60 MOL[i].f[n]=  0.197281534694
all forces: n= 

s=  0 force(s,n)=  (0.197281534694-0j)
s=  1 force(s,n)=  (0.197087869564-0j)
actual force: n=  61 MOL[i].f[n]=  0.0516631414927
all forces: n= 

s=  0 force(s,n)=  (0.0516631414927-0j)
s=  1 force(s,n)=  (0.0469782346446-0j)
actual force: n=  62 MOL[i].f[n]=  0.074698833975
all forces: n= 

s=  0 force(s,n)=  (0.074698833975-0j)
s=  1 force(s,n)=  (0.0763701510557-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0896392536837
all forces: n= 

s=  0 force(s,n)=  (-0.0896392536837-0j)
s=  1 force(s,n)=  (-0.0907977090854-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00440614361735
all forces: n= 

s=  0 force(s,n)=  (-0.00440614361735-0j)
s=  1 force(s,n)=  (-0.00304112049151-0j)
actual force: n=  65 MOL[i].f[n]=  0.015230274872
all forces: n= 

s=  0 force(s,n)=  (0.015230274872-0j)
s=  1 force(s,n)=  (0.0160226671387-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0898545271012
all forces: n= 

s=  0 force(s,n)=  (-0.0898545271012-0j)
s=  1 force(s,n)=  (-0.0876994485135-0j)
actual force: n=  67 MOL[i].f[n]=  0.00146577037948
all forces: n= 

s=  0 force(s,n)=  (0.00146577037948-0j)
s=  1 force(s,n)=  (0.00441709670322-0j)
actual force: n=  68 MOL[i].f[n]=  0.0976458697803
all forces: n= 

s=  0 force(s,n)=  (0.0976458697803-0j)
s=  1 force(s,n)=  (0.0992597772369-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0172674540319
all forces: n= 

s=  0 force(s,n)=  (-0.0172674540319-0j)
s=  1 force(s,n)=  (-0.0166071784745-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00393237366863
all forces: n= 

s=  0 force(s,n)=  (-0.00393237366863-0j)
s=  1 force(s,n)=  (-0.00512676722121-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0170697814053
all forces: n= 

s=  0 force(s,n)=  (-0.0170697814053-0j)
s=  1 force(s,n)=  (-0.0176418814423-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00355099168998
all forces: n= 

s=  0 force(s,n)=  (-0.00355099168998-0j)
s=  1 force(s,n)=  (-0.00337377589838-0j)
actual force: n=  73 MOL[i].f[n]=  0.000400200527499
all forces: n= 

s=  0 force(s,n)=  (0.000400200527499-0j)
s=  1 force(s,n)=  (0.000204206911288-0j)
actual force: n=  74 MOL[i].f[n]=  0.00763057368699
all forces: n= 

s=  0 force(s,n)=  (0.00763057368699-0j)
s=  1 force(s,n)=  (0.00724891889349-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0450515741699
all forces: n= 

s=  0 force(s,n)=  (-0.0450515741699-0j)
s=  1 force(s,n)=  (-0.0445438760694-0j)
actual force: n=  76 MOL[i].f[n]=  0.00561609831809
all forces: n= 

s=  0 force(s,n)=  (0.00561609831809-0j)
s=  1 force(s,n)=  (0.00766262688086-0j)
actual force: n=  77 MOL[i].f[n]=  0.0562941595558
all forces: n= 

s=  0 force(s,n)=  (0.0562941595558-0j)
s=  1 force(s,n)=  (0.0555369524513-0j)
half  4.9657178578 -11.8032069942 -0.0104367631125 -113.525321884
end  4.9657178578 -11.9075746253 -0.0104367631125 0.175511113914
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.9657178578 -11.9075746253 -0.0104367631125
n= 0 D(0,1,n)=  -3.07442899866
n= 1 D(0,1,n)=  -7.78725270798
n= 2 D(0,1,n)=  -14.1636662109
n= 3 D(0,1,n)=  -4.28295659739
n= 4 D(0,1,n)=  -3.22099922083
n= 5 D(0,1,n)=  5.86540164042
n= 6 D(0,1,n)=  -1.33996597085
n= 7 D(0,1,n)=  -1.66494491481
n= 8 D(0,1,n)=  2.84290098844
n= 9 D(0,1,n)=  -6.68347433916
n= 10 D(0,1,n)=  5.58858035408
n= 11 D(0,1,n)=  -5.64803728984
n= 12 D(0,1,n)=  17.1392259025
n= 13 D(0,1,n)=  -1.58342332816
n= 14 D(0,1,n)=  11.3674896876
n= 15 D(0,1,n)=  -4.73753799551
n= 16 D(0,1,n)=  7.89260921452
n= 17 D(0,1,n)=  6.59496507058
n= 18 D(0,1,n)=  -1.34930615382
n= 19 D(0,1,n)=  -2.65217596934
n= 20 D(0,1,n)=  -1.3425123037
n= 21 D(0,1,n)=  0.432926244785
n= 22 D(0,1,n)=  2.33048420264
n= 23 D(0,1,n)=  0.420414017498
n= 24 D(0,1,n)=  1.40535099043
n= 25 D(0,1,n)=  0.409001930337
n= 26 D(0,1,n)=  -0.17196528347
n= 27 D(0,1,n)=  -2.6810575799
n= 28 D(0,1,n)=  -0.5900086472
n= 29 D(0,1,n)=  -2.26229568859
n= 30 D(0,1,n)=  1.24085853967
n= 31 D(0,1,n)=  2.69163418121
n= 32 D(0,1,n)=  -1.18999653291
n= 33 D(0,1,n)=  8.28807012618
n= 34 D(0,1,n)=  -8.93674496074
n= 35 D(0,1,n)=  -3.35166294
n= 36 D(0,1,n)=  -2.92618377382
n= 37 D(0,1,n)=  7.67495426338
n= 38 D(0,1,n)=  1.11046559943
n= 39 D(0,1,n)=  5.10299752749
n= 40 D(0,1,n)=  1.18408373066
n= 41 D(0,1,n)=  2.36496122051
n= 42 D(0,1,n)=  -0.088640542677
n= 43 D(0,1,n)=  -3.36577370679
n= 44 D(0,1,n)=  -1.37766067859
n= 45 D(0,1,n)=  -0.21145034055
n= 46 D(0,1,n)=  -0.738675218484
n= 47 D(0,1,n)=  -7.10105633158
n= 48 D(0,1,n)=  6.21306376584
n= 49 D(0,1,n)=  12.5492623215
n= 50 D(0,1,n)=  0.238105250979
n= 51 D(0,1,n)=  -2.09702242709
n= 52 D(0,1,n)=  0.303190490629
n= 53 D(0,1,n)=  -0.207823518165
n= 54 D(0,1,n)=  -16.1896066995
n= 55 D(0,1,n)=  -1.81213573613
n= 56 D(0,1,n)=  4.40356650064
n= 57 D(0,1,n)=  0.253258967767
n= 58 D(0,1,n)=  -5.14117001233
n= 59 D(0,1,n)=  -2.39669277734
n= 60 D(0,1,n)=  2.62430380506
n= 61 D(0,1,n)=  -2.66864269037
n= 62 D(0,1,n)=  4.82907616
n= 63 D(0,1,n)=  -1.00736605018
n= 64 D(0,1,n)=  0.471538651622
n= 65 D(0,1,n)=  0.996284996989
n= 66 D(0,1,n)=  -0.189066152512
n= 67 D(0,1,n)=  -1.51373065405
n= 68 D(0,1,n)=  -2.83924704875
n= 69 D(0,1,n)=  4.17130594189
n= 70 D(0,1,n)=  0.720756200821
n= 71 D(0,1,n)=  1.86236243102
n= 72 D(0,1,n)=  -0.225472674434
n= 73 D(0,1,n)=  -0.0946883152897
n= 74 D(0,1,n)=  -0.535546012988
n= 75 D(0,1,n)=  0.212174484416
n= 76 D(0,1,n)=  -0.0457294588749
n= 77 D(0,1,n)=  -0.307830947298
v=  [-0.00047304591280929441, -0.00041268789552094707, 0.00013437024386561705, -0.00054863217130036643, 0.00015902246401189896, -0.00016261429144850137, -0.00046336011878901206, 0.00029326407015343683, -0.00033644110235548161, -4.3980086591971517e-05, -0.00029927249057998164, 0.00046175627202295078, 0.00063220183349594044, -0.00027734730046560937, 4.0317664617524698e-05, -0.00075338484594790229, -2.3531970130492495e-05, -2.9842293299637242e-05, 0.0018137505843339901, 0.001443956702804726, -0.00059517348611412362, -0.00078763492751264454, 0.001080726716672598, 0.0031532016122180705, 6.6044427119342463e-06, -0.0027155280067463986, 0.0012359217294269245, 0.0020094299851693177, 0.00051695211880349254, 0.0012002690834764923, -0.00048917092965510098, 0.00021073215066952044, -0.00024789452031678572, 0.00081375853060782161, 0.00024203313230144858, -0.00056700980138685709, 0.00022531061728391576, -0.0016780545544942409, -0.00022372048482647403, -0.00021727925434880741, -0.00016083771377106807, -2.5411349734710438e-05, 3.3228274038727082e-07, 0.0036144295056990687, 0.0019910231988607462, -0.00070824933146840425, -0.00044736680809913328, 0.00045529718315605772, 0.00034044172129301254, 0.00071330774803908135, -0.00029387928444300261, 0.00071423139824993191, 0.00046081971839851077, -0.00038363089177087132, 0.00087751822733616875, 0.00010657055244131828, -0.00039357629636054789, -0.0020469071621063563, 0.001440651270099146, 0.0025928963604617324, -0.00052354850250426973, -0.00092482792801655068, 0.00039417010152223198, 0.0019937658072466894, 0.0021570871122274975, -0.00051219837042837195, 0.00011571451203500486, -0.00011580278908237193, -9.346434003508578e-05, -0.0013738407561809196, 0.00065407255914243082, 0.0014876361404011524, 0.00031237483916600679, -0.00033497984680298158, 0.00049897092066940795, -1.3713426355936281e-05, 0.0016314280413308809, 0.000124510697000762]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999737
Pold_max = 1.9999572
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9999572
den_err = 1.9993138
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999908
Pold_max = 1.9999737
den_err = 1.9999383
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999943
Pold_max = 1.9999908
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999943
Pold_max = 1.9999943
den_err = 1.9999956
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999865
Pold_max = 1.9999998
den_err = 0.39999913
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999123
Pold_max = 1.6007223
den_err = 0.31999595
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9269206
Pold_max = 1.4825374
den_err = 0.25598193
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5408763
Pold_max = 1.4121191
den_err = 0.18880581
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5250021
Pold_max = 1.3651831
den_err = 0.12653666
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5145660
Pold_max = 1.3267618
den_err = 0.10240964
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5075319
Pold_max = 1.3664099
den_err = 0.083029972
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5027198
Pold_max = 1.3960411
den_err = 0.067091726
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4993933
Pold_max = 1.4183392
den_err = 0.054114262
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4970756
Pold_max = 1.4352153
den_err = 0.043603474
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4954503
Pold_max = 1.4480509
den_err = 0.035115577
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4943037
Pold_max = 1.4578559
den_err = 0.028272788
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4934900
Pold_max = 1.4653748
den_err = 0.022761600
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4929086
Pold_max = 1.4711605
den_err = 0.018325298
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4924895
Pold_max = 1.4756264
den_err = 0.014755235
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4921840
Pold_max = 1.4790829
den_err = 0.011882574
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4919579
Pold_max = 1.4817642
den_err = 0.0095710558
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4917874
Pold_max = 1.4838482
den_err = 0.0077108907
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4916556
Pold_max = 1.4854701
den_err = 0.0062137124
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4915508
Pold_max = 1.4867336
den_err = 0.0050084424
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4914649
Pold_max = 1.4877180
den_err = 0.0040379309
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4913923
Pold_max = 1.4884845
den_err = 0.0032562378
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4913291
Pold_max = 1.4890806
den_err = 0.0026264378
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4912725
Pold_max = 1.4895430
den_err = 0.0021188523
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4912209
Pold_max = 1.4899002
den_err = 0.0017105817
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4911730
Pold_max = 1.4901746
den_err = 0.0015107581
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4911281
Pold_max = 1.4903839
den_err = 0.0013484102
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4910856
Pold_max = 1.4905417
den_err = 0.0012045295
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4910453
Pold_max = 1.4906590
den_err = 0.0010769975
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4910070
Pold_max = 1.4907443
den_err = 0.00096390429
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4909705
Pold_max = 1.4908045
den_err = 0.00086354438
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4909357
Pold_max = 1.4908450
den_err = 0.00077440544
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4909027
Pold_max = 1.4908701
den_err = 0.00069515286
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4908714
Pold_max = 1.4908832
den_err = 0.00062461286
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4908417
Pold_max = 1.4908871
den_err = 0.00056175546
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4908136
Pold_max = 1.4908840
den_err = 0.00050567809
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4907872
Pold_max = 1.4908755
den_err = 0.00045559034
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4907622
Pold_max = 1.4908631
den_err = 0.00041080012
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4907388
Pold_max = 1.4908479
den_err = 0.00037070123
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4907168
Pold_max = 1.4908308
den_err = 0.00033476234
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4906963
Pold_max = 1.4908124
den_err = 0.00030251732
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4906770
Pold_max = 1.4907933
den_err = 0.00027355676
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4906590
Pold_max = 1.4907739
den_err = 0.00024752060
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4906423
Pold_max = 1.4907545
den_err = 0.00022409176
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4906267
Pold_max = 1.4907354
den_err = 0.00020299056
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4906121
Pold_max = 1.4907168
den_err = 0.00018396994
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4905986
Pold_max = 1.4906988
den_err = 0.00016681132
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4905861
Pold_max = 1.4906814
den_err = 0.00015132104
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4905745
Pold_max = 1.4906649
den_err = 0.00013732720
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4905637
Pold_max = 1.4906491
den_err = 0.00012467704
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4905537
Pold_max = 1.4906342
den_err = 0.00011323457
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4905445
Pold_max = 1.4906201
den_err = 0.00010287859
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4905359
Pold_max = 1.4906068
den_err = 9.3500928e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4905280
Pold_max = 1.4905944
den_err = 8.5004887e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4905207
Pold_max = 1.4905827
den_err = 7.7303955e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4905139
Pold_max = 1.4905717
den_err = 7.0320629e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4905077
Pold_max = 1.4905615
den_err = 6.3985399e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4905019
Pold_max = 1.4905520
den_err = 5.8235862e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4904966
Pold_max = 1.4905431
den_err = 5.3015937e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4904917
Pold_max = 1.4905349
den_err = 4.8275184e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4904872
Pold_max = 1.4905272
den_err = 4.3968191e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4904830
Pold_max = 1.4905201
den_err = 4.0054045e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4904791
Pold_max = 1.4905135
den_err = 3.6495857e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4904755
Pold_max = 1.4905074
den_err = 3.3260339e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4904723
Pold_max = 1.4905018
den_err = 3.0317439e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4904692
Pold_max = 1.4904965
den_err = 2.7640006e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4904664
Pold_max = 1.4904917
den_err = 2.5203494e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4904639
Pold_max = 1.4904872
den_err = 2.2985705e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4904615
Pold_max = 1.4904830
den_err = 2.0966548e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4904593
Pold_max = 1.4904792
den_err = 1.9127837e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4904573
Pold_max = 1.4904757
den_err = 1.7453096e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4904554
Pold_max = 1.4904724
den_err = 1.6019880e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4904537
Pold_max = 1.4904694
den_err = 1.4926969e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4904521
Pold_max = 1.4904666
den_err = 1.3907711e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4904506
Pold_max = 1.4904640
den_err = 1.2957246e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4904493
Pold_max = 1.4904616
den_err = 1.2071026e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4904481
Pold_max = 1.4904594
den_err = 1.1244788e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4904469
Pold_max = 1.4904574
den_err = 1.0474543e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4904458
Pold_max = 1.4904555
den_err = 9.7565603e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7860000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.69472
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3380000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -514.00028
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.191
actual force: n=  0 MOL[i].f[n]=  0.0947144694447
all forces: n= 

s=  0 force(s,n)=  (0.0947144694447-0j)
s=  1 force(s,n)=  (0.135456280701-0j)
actual force: n=  1 MOL[i].f[n]=  0.0214719889605
all forces: n= 

s=  0 force(s,n)=  (0.0214719889605-0j)
s=  1 force(s,n)=  (0.0338317897494-0j)
actual force: n=  2 MOL[i].f[n]=  -0.101099631586
all forces: n= 

s=  0 force(s,n)=  (-0.101099631586-0j)
s=  1 force(s,n)=  (-0.0860668631233-0j)
actual force: n=  3 MOL[i].f[n]=  0.0016354321554
all forces: n= 

s=  0 force(s,n)=  (0.0016354321554-0j)
s=  1 force(s,n)=  (-0.0395318301991-0j)
actual force: n=  4 MOL[i].f[n]=  0.119363597525
all forces: n= 

s=  0 force(s,n)=  (0.119363597525-0j)
s=  1 force(s,n)=  (0.104667248232-0j)
actual force: n=  5 MOL[i].f[n]=  0.10347090818
all forces: n= 

s=  0 force(s,n)=  (0.10347090818-0j)
s=  1 force(s,n)=  (0.137638189956-0j)
actual force: n=  6 MOL[i].f[n]=  -0.113761337882
all forces: n= 

s=  0 force(s,n)=  (-0.113761337882-0j)
s=  1 force(s,n)=  (-0.119722921993-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0966369842107
all forces: n= 

s=  0 force(s,n)=  (-0.0966369842107-0j)
s=  1 force(s,n)=  (-0.0421582952765-0j)
actual force: n=  8 MOL[i].f[n]=  0.0235203780869
all forces: n= 

s=  0 force(s,n)=  (0.0235203780869-0j)
s=  1 force(s,n)=  (0.0789355114963-0j)
actual force: n=  9 MOL[i].f[n]=  -0.00747599101867
all forces: n= 

s=  0 force(s,n)=  (-0.00747599101867-0j)
s=  1 force(s,n)=  (-0.0399850639329-0j)
actual force: n=  10 MOL[i].f[n]=  0.0201951036479
all forces: n= 

s=  0 force(s,n)=  (0.0201951036479-0j)
s=  1 force(s,n)=  (-0.0321539699679-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0477069891095
all forces: n= 

s=  0 force(s,n)=  (-0.0477069891095-0j)
s=  1 force(s,n)=  (-0.0768062700051-0j)
actual force: n=  12 MOL[i].f[n]=  -0.287421266096
all forces: n= 

s=  0 force(s,n)=  (-0.287421266096-0j)
s=  1 force(s,n)=  (-0.263593165288-0j)
actual force: n=  13 MOL[i].f[n]=  -0.160316249464
all forces: n= 

s=  0 force(s,n)=  (-0.160316249464-0j)
s=  1 force(s,n)=  (-0.143578300601-0j)
actual force: n=  14 MOL[i].f[n]=  0.011577479605
all forces: n= 

s=  0 force(s,n)=  (0.011577479605-0j)
s=  1 force(s,n)=  (-0.0121808309598-0j)
actual force: n=  15 MOL[i].f[n]=  0.252659692628
all forces: n= 

s=  0 force(s,n)=  (0.252659692628-0j)
s=  1 force(s,n)=  (0.233247044675-0j)
actual force: n=  16 MOL[i].f[n]=  0.163226460497
all forces: n= 

s=  0 force(s,n)=  (0.163226460497-0j)
s=  1 force(s,n)=  (0.127992173307-0j)
actual force: n=  17 MOL[i].f[n]=  0.0576455205578
all forces: n= 

s=  0 force(s,n)=  (0.0576455205578-0j)
s=  1 force(s,n)=  (0.0232051049806-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0363768256829
all forces: n= 

s=  0 force(s,n)=  (-0.0363768256829-0j)
s=  1 force(s,n)=  (-0.0413909666504-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0527494653934
all forces: n= 

s=  0 force(s,n)=  (-0.0527494653934-0j)
s=  1 force(s,n)=  (-0.0426920770193-0j)
actual force: n=  20 MOL[i].f[n]=  0.0358210013987
all forces: n= 

s=  0 force(s,n)=  (0.0358210013987-0j)
s=  1 force(s,n)=  (0.0304881900398-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00974370579046
all forces: n= 

s=  0 force(s,n)=  (-0.00974370579046-0j)
s=  1 force(s,n)=  (-0.0115413421329-0j)
actual force: n=  22 MOL[i].f[n]=  -0.049399849489
all forces: n= 

s=  0 force(s,n)=  (-0.049399849489-0j)
s=  1 force(s,n)=  (-0.0500089856015-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0452457930125
all forces: n= 

s=  0 force(s,n)=  (-0.0452457930125-0j)
s=  1 force(s,n)=  (-0.0434576846899-0j)
actual force: n=  24 MOL[i].f[n]=  0.0461354628189
all forces: n= 

s=  0 force(s,n)=  (0.0461354628189-0j)
s=  1 force(s,n)=  (0.0485173821071-0j)
actual force: n=  25 MOL[i].f[n]=  0.0452589203692
all forces: n= 

s=  0 force(s,n)=  (0.0452589203692-0j)
s=  1 force(s,n)=  (0.0414882871383-0j)
actual force: n=  26 MOL[i].f[n]=  0.00302245424617
all forces: n= 

s=  0 force(s,n)=  (0.00302245424617-0j)
s=  1 force(s,n)=  (0.00570234976074-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00461914523934
all forces: n= 

s=  0 force(s,n)=  (-0.00461914523934-0j)
s=  1 force(s,n)=  (-0.00444568482055-0j)
actual force: n=  28 MOL[i].f[n]=  0.0111593800866
all forces: n= 

s=  0 force(s,n)=  (0.0111593800866-0j)
s=  1 force(s,n)=  (0.0106396965834-0j)
actual force: n=  29 MOL[i].f[n]=  0.0421415263783
all forces: n= 

s=  0 force(s,n)=  (0.0421415263783-0j)
s=  1 force(s,n)=  (0.0417035034317-0j)
actual force: n=  30 MOL[i].f[n]=  0.0105761936908
all forces: n= 

s=  0 force(s,n)=  (0.0105761936908-0j)
s=  1 force(s,n)=  (0.0115658336169-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00780041555672
all forces: n= 

s=  0 force(s,n)=  (-0.00780041555672-0j)
s=  1 force(s,n)=  (-0.00918429467576-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0299279044689
all forces: n= 

s=  0 force(s,n)=  (-0.0299279044689-0j)
s=  1 force(s,n)=  (-0.0303885473501-0j)
actual force: n=  33 MOL[i].f[n]=  0.0872566092015
all forces: n= 

s=  0 force(s,n)=  (0.0872566092015-0j)
s=  1 force(s,n)=  (0.194102428085-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0614847014326
all forces: n= 

s=  0 force(s,n)=  (-0.0614847014326-0j)
s=  1 force(s,n)=  (-0.0614501942299-0j)
actual force: n=  35 MOL[i].f[n]=  -0.00675511038954
all forces: n= 

s=  0 force(s,n)=  (-0.00675511038954-0j)
s=  1 force(s,n)=  (0.0762965241654-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0302559268669
all forces: n= 

s=  0 force(s,n)=  (-0.0302559268669-0j)
s=  1 force(s,n)=  (-0.0457437811215-0j)
actual force: n=  37 MOL[i].f[n]=  0.0564454913786
all forces: n= 

s=  0 force(s,n)=  (0.0564454913786-0j)
s=  1 force(s,n)=  (0.0523039522743-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0106591173172
all forces: n= 

s=  0 force(s,n)=  (-0.0106591173172-0j)
s=  1 force(s,n)=  (-0.0111679125897-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0349393960447
all forces: n= 

s=  0 force(s,n)=  (-0.0349393960447-0j)
s=  1 force(s,n)=  (-0.121507779206-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0376225613045
all forces: n= 

s=  0 force(s,n)=  (-0.0376225613045-0j)
s=  1 force(s,n)=  (-0.0404279677933-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0607090540382
all forces: n= 

s=  0 force(s,n)=  (-0.0607090540382-0j)
s=  1 force(s,n)=  (-0.159493434297-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0170065666198
all forces: n= 

s=  0 force(s,n)=  (-0.0170065666198-0j)
s=  1 force(s,n)=  (-0.00230904710585-0j)
actual force: n=  43 MOL[i].f[n]=  0.0412433142211
all forces: n= 

s=  0 force(s,n)=  (0.0412433142211-0j)
s=  1 force(s,n)=  (0.0477058469742-0j)
actual force: n=  44 MOL[i].f[n]=  0.0415842626574
all forces: n= 

s=  0 force(s,n)=  (0.0415842626574-0j)
s=  1 force(s,n)=  (0.0382345286122-0j)
actual force: n=  45 MOL[i].f[n]=  0.143102210185
all forces: n= 

s=  0 force(s,n)=  (0.143102210185-0j)
s=  1 force(s,n)=  (0.152870141353-0j)
actual force: n=  46 MOL[i].f[n]=  0.0151718544336
all forces: n= 

s=  0 force(s,n)=  (0.0151718544336-0j)
s=  1 force(s,n)=  (0.0280143040537-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0789053840045
all forces: n= 

s=  0 force(s,n)=  (-0.0789053840045-0j)
s=  1 force(s,n)=  (-0.072147297738-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0981007195082
all forces: n= 

s=  0 force(s,n)=  (-0.0981007195082-0j)
s=  1 force(s,n)=  (-0.0932114038149-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0262546121795
all forces: n= 

s=  0 force(s,n)=  (-0.0262546121795-0j)
s=  1 force(s,n)=  (-0.0201305592537-0j)
actual force: n=  50 MOL[i].f[n]=  0.0415389888225
all forces: n= 

s=  0 force(s,n)=  (0.0415389888225-0j)
s=  1 force(s,n)=  (0.0286691564493-0j)
actual force: n=  51 MOL[i].f[n]=  0.100578046406
all forces: n= 

s=  0 force(s,n)=  (0.100578046406-0j)
s=  1 force(s,n)=  (0.10894253326-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0461859548472
all forces: n= 

s=  0 force(s,n)=  (-0.0461859548472-0j)
s=  1 force(s,n)=  (-0.0414619748564-0j)
actual force: n=  53 MOL[i].f[n]=  0.0298977748617
all forces: n= 

s=  0 force(s,n)=  (0.0298977748617-0j)
s=  1 force(s,n)=  (0.0255535177012-0j)
actual force: n=  54 MOL[i].f[n]=  -0.090276554062
all forces: n= 

s=  0 force(s,n)=  (-0.090276554062-0j)
s=  1 force(s,n)=  (-0.0912965087967-0j)
actual force: n=  55 MOL[i].f[n]=  0.00284331242651
all forces: n= 

s=  0 force(s,n)=  (0.00284331242651-0j)
s=  1 force(s,n)=  (-0.00517911092011-0j)
actual force: n=  56 MOL[i].f[n]=  -0.207491377348
all forces: n= 

s=  0 force(s,n)=  (-0.207491377348-0j)
s=  1 force(s,n)=  (-0.204010858787-0j)
actual force: n=  57 MOL[i].f[n]=  0.000518356078894
all forces: n= 

s=  0 force(s,n)=  (0.000518356078894-0j)
s=  1 force(s,n)=  (0.000498648682572-0j)
actual force: n=  58 MOL[i].f[n]=  -0.013970541584
all forces: n= 

s=  0 force(s,n)=  (-0.013970541584-0j)
s=  1 force(s,n)=  (-0.0136868521083-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0122100719704
all forces: n= 

s=  0 force(s,n)=  (-0.0122100719704-0j)
s=  1 force(s,n)=  (-0.0122071006525-0j)
actual force: n=  60 MOL[i].f[n]=  0.232605681785
all forces: n= 

s=  0 force(s,n)=  (0.232605681785-0j)
s=  1 force(s,n)=  (0.225739557712-0j)
actual force: n=  61 MOL[i].f[n]=  0.0570579241656
all forces: n= 

s=  0 force(s,n)=  (0.0570579241656-0j)
s=  1 force(s,n)=  (0.0482715932653-0j)
actual force: n=  62 MOL[i].f[n]=  0.0577188524757
all forces: n= 

s=  0 force(s,n)=  (0.0577188524757-0j)
s=  1 force(s,n)=  (0.0677429595296-0j)
actual force: n=  63 MOL[i].f[n]=  -0.104884487692
all forces: n= 

s=  0 force(s,n)=  (-0.104884487692-0j)
s=  1 force(s,n)=  (-0.105918843029-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00784827879506
all forces: n= 

s=  0 force(s,n)=  (-0.00784827879506-0j)
s=  1 force(s,n)=  (-0.00646284092233-0j)
actual force: n=  65 MOL[i].f[n]=  0.0146543240512
all forces: n= 

s=  0 force(s,n)=  (0.0146543240512-0j)
s=  1 force(s,n)=  (0.0154888021695-0j)
actual force: n=  66 MOL[i].f[n]=  -0.10298363605
all forces: n= 

s=  0 force(s,n)=  (-0.10298363605-0j)
s=  1 force(s,n)=  (-0.0996412061086-0j)
actual force: n=  67 MOL[i].f[n]=  0.00693230276085
all forces: n= 

s=  0 force(s,n)=  (0.00693230276085-0j)
s=  1 force(s,n)=  (0.0119046715076-0j)
actual force: n=  68 MOL[i].f[n]=  0.107437578976
all forces: n= 

s=  0 force(s,n)=  (0.107437578976-0j)
s=  1 force(s,n)=  (0.109098776025-0j)
actual force: n=  69 MOL[i].f[n]=  0.0124077609925
all forces: n= 

s=  0 force(s,n)=  (0.0124077609925-0j)
s=  1 force(s,n)=  (0.0124996747997-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0017464523625
all forces: n= 

s=  0 force(s,n)=  (-0.0017464523625-0j)
s=  1 force(s,n)=  (-0.00215508757517-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0188661624392
all forces: n= 

s=  0 force(s,n)=  (-0.0188661624392-0j)
s=  1 force(s,n)=  (-0.0195419798252-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0064976870092
all forces: n= 

s=  0 force(s,n)=  (-0.0064976870092-0j)
s=  1 force(s,n)=  (-0.00617114775788-0j)
actual force: n=  73 MOL[i].f[n]=  -0.000340268952808
all forces: n= 

s=  0 force(s,n)=  (-0.000340268952808-0j)
s=  1 force(s,n)=  (-8.51409705554e-05-0j)
actual force: n=  74 MOL[i].f[n]=  0.00185716618572
all forces: n= 

s=  0 force(s,n)=  (0.00185716618572-0j)
s=  1 force(s,n)=  (0.00170710283045-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0378466698243
all forces: n= 

s=  0 force(s,n)=  (-0.0378466698243-0j)
s=  1 force(s,n)=  (-0.0374288330358-0j)
actual force: n=  76 MOL[i].f[n]=  0.00198668509951
all forces: n= 

s=  0 force(s,n)=  (0.00198668509951-0j)
s=  1 force(s,n)=  (0.00399608868654-0j)
actual force: n=  77 MOL[i].f[n]=  0.0476883792019
all forces: n= 

s=  0 force(s,n)=  (0.0476883792019-0j)
s=  1 force(s,n)=  (0.0470045628705-0j)
half  4.95474521438 -12.0119422565 0.0016354321554 -113.507978823
end  4.95474521438 -11.9955879349 0.0016354321554 0.158484287584
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.95474521438 -11.9955879349 0.0016354321554
n= 0 D(0,1,n)=  0.52634938505
n= 1 D(0,1,n)=  -5.27228265837
n= 2 D(0,1,n)=  5.25850020717
n= 3 D(0,1,n)=  -0.833972448997
n= 4 D(0,1,n)=  5.19261327685
n= 5 D(0,1,n)=  11.585376723
n= 6 D(0,1,n)=  -14.4090558584
n= 7 D(0,1,n)=  -2.56529543816
n= 8 D(0,1,n)=  1.11070188411
n= 9 D(0,1,n)=  15.1320237748
n= 10 D(0,1,n)=  -4.06236233522
n= 11 D(0,1,n)=  9.61075973412
n= 12 D(0,1,n)=  7.62991091736
n= 13 D(0,1,n)=  20.0335704064
n= 14 D(0,1,n)=  -1.09821595017
n= 15 D(0,1,n)=  -8.22153601134
n= 16 D(0,1,n)=  -0.462681080433
n= 17 D(0,1,n)=  -12.7265448619
n= 18 D(0,1,n)=  -3.99299473925
n= 19 D(0,1,n)=  -5.02536631812
n= 20 D(0,1,n)=  -2.95894668965
n= 21 D(0,1,n)=  0.586751750204
n= 22 D(0,1,n)=  -4.94812959914
n= 23 D(0,1,n)=  -2.5549228844
n= 24 D(0,1,n)=  -1.30703044766
n= 25 D(0,1,n)=  -0.646118917621
n= 26 D(0,1,n)=  -0.983721712658
n= 27 D(0,1,n)=  -4.50380830234
n= 28 D(0,1,n)=  -1.75366487907
n= 29 D(0,1,n)=  -2.50618396415
n= 30 D(0,1,n)=  8.00511568836
n= 31 D(0,1,n)=  -2.34881675708
n= 32 D(0,1,n)=  -0.678780261243
n= 33 D(0,1,n)=  4.60813411891
n= 34 D(0,1,n)=  -11.3992596398
n= 35 D(0,1,n)=  -8.27030188205
n= 36 D(0,1,n)=  -9.43996732224
n= 37 D(0,1,n)=  10.8096423727
n= 38 D(0,1,n)=  8.04373167165
n= 39 D(0,1,n)=  4.51331536731
n= 40 D(0,1,n)=  8.04069418256
n= 41 D(0,1,n)=  -6.45782522269
n= 42 D(0,1,n)=  -1.97430659992
n= 43 D(0,1,n)=  -4.94815589179
n= 44 D(0,1,n)=  0.493431295375
n= 45 D(0,1,n)=  3.99436539989
n= 46 D(0,1,n)=  -10.9911791437
n= 47 D(0,1,n)=  12.1389629274
n= 48 D(0,1,n)=  28.3653638759
n= 49 D(0,1,n)=  -1.21658964596
n= 50 D(0,1,n)=  4.60501943519
n= 51 D(0,1,n)=  9.07441505808
n= 52 D(0,1,n)=  4.3960723493
n= 53 D(0,1,n)=  -13.3647437849
n= 54 D(0,1,n)=  -30.1380105152
n= 55 D(0,1,n)=  12.2081979232
n= 56 D(0,1,n)=  18.5871238324
n= 57 D(0,1,n)=  -12.1327891882
n= 58 D(0,1,n)=  4.41479407077
n= 59 D(0,1,n)=  -17.8958906158
n= 60 D(0,1,n)=  10.384861187
n= 61 D(0,1,n)=  -2.60801679817
n= 62 D(0,1,n)=  5.56089466025
n= 63 D(0,1,n)=  -9.50352721393
n= 64 D(0,1,n)=  0.420987771379
n= 65 D(0,1,n)=  0.464278164607
n= 66 D(0,1,n)=  -5.75544862007
n= 67 D(0,1,n)=  -7.19408889603
n= 68 D(0,1,n)=  -8.51482190939
n= 69 D(0,1,n)=  8.91475873227
n= 70 D(0,1,n)=  -0.173677716351
n= 71 D(0,1,n)=  1.90900057415
n= 72 D(0,1,n)=  0.0661636086246
n= 73 D(0,1,n)=  0.182655343121
n= 74 D(0,1,n)=  -0.673164071218
n= 75 D(0,1,n)=  0.410918403757
n= 76 D(0,1,n)=  -0.0835419811726
n= 77 D(0,1,n)=  -0.683717299097
v=  [-0.00038652634101057963, -0.00039307370878240632, 4.2017967754708578e-05, -0.0005471382402186609, 0.00026805846882499185, -6.8095906646133689e-05, -0.00056727858339651333, 0.0002049883236613967, -0.00031495575748104741, -5.080923894322549e-05, -0.00028082471031698296, 0.00041817699323107044, 0.00036964886757358218, -0.00042379264653906738, 5.0893436026071249e-05, -0.00052258580811215206, 0.00012557178931816209, 2.2815614029786704e-05, 0.0014177865179992185, 0.00086977540957559722, -0.00020525960254294943, -0.00089369578613718575, 0.00054300620607879331, 0.0026606982711637342, 0.00050879189631917272, -0.0022228817735777916, 0.0012688213365574736, 0.0019591502947998644, 0.00063842268238087623, 0.0016589822843420094, -0.00037404838717020614, 0.00012582413011089959, -0.0005736616681622517, 0.00088210757881439705, 0.00019387149892325417, -0.00057230115260804805, -0.00010402707527317245, -0.0010636417828190953, -0.00033974565627133347, -0.00024464766215675848, -0.00019030787402353185, -7.2965410097667092e-05, -0.00018478527897010608, 0.0040633656099779624, 0.0024436705486020052, -0.00057752862932786738, -0.00043350765482839742, 0.00038321886105065011, 0.0002508288849993643, 0.00068932474082984913, -0.00025593433741494785, 0.00080610721784096751, 0.00041862987074464626, -0.00035631993607493665, 0.00079505259302815781, 0.00010916785542019573, -0.00058311507776653729, -0.0020412648231458992, 0.0012885810344292459, 0.0024599889487543101, -0.00031106835977639494, -0.00087270677698788538, 0.00044689499593574943, 0.0008520914730410186, 0.0020716580972685123, -0.00035268511901734637, 2.1641239539589314e-05, -0.00010947028392277133, 4.6775107567699887e-06, -0.0012387814868668608, 0.00063506231385205344, 0.0012822767596604751, 0.00024164710188718413, -0.00033868369604414669, 0.00051918629298273165, -0.00042567683986334011, 0.001653053235276777, 0.00064360174442501354]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999743
Pold_max = 1.9999811
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9999811
den_err = 1.9999226
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999932
Pold_max = 1.9999743
den_err = 1.9999413
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999941
Pold_max = 1.9999932
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999941
Pold_max = 1.9999941
den_err = 1.9999956
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999832
Pold_max = 1.9999998
den_err = 0.39999912
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999312
Pold_max = 1.6007441
den_err = 0.31999518
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9212577
Pold_max = 1.5039917
den_err = 0.25598574
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5277008
Pold_max = 1.4229546
den_err = 0.18810172
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5122407
Pold_max = 1.3786349
den_err = 0.12659145
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5019402
Pold_max = 1.3299768
den_err = 0.10215286
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4948874
Pold_max = 1.3597692
den_err = 0.082364817
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4899758
Pold_max = 1.3882034
den_err = 0.066516902
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4865110
Pold_max = 1.4095402
den_err = 0.053631478
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4840400
Pold_max = 1.4256273
den_err = 0.043202302
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4822598
Pold_max = 1.4378041
den_err = 0.034782829
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4809640
Pold_max = 1.4470513
den_err = 0.027995997
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4800106
Pold_max = 1.4540930
den_err = 0.022530100
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4793006
Pold_max = 1.4594672
den_err = 0.018130360
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4787644
Pold_max = 1.4635759
den_err = 0.014589864
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4783530
Pold_max = 1.4667208
den_err = 0.011741224
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4780316
Pold_max = 1.4691295
den_err = 0.0094493421
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4777755
Pold_max = 1.4709742
den_err = 0.0076053490
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4775669
Pold_max = 1.4723857
den_err = 0.0061215974
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4773934
Pold_max = 1.4734637
den_err = 0.0049275687
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4772459
Pold_max = 1.4742843
den_err = 0.0039665489
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4771180
Pold_max = 1.4749061
den_err = 0.0031929372
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4770051
Pold_max = 1.4753741
den_err = 0.0025700731
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4769039
Pold_max = 1.4757229
den_err = 0.0021139146
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4768122
Pold_max = 1.4759793
den_err = 0.0017776359
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4767283
Pold_max = 1.4761642
den_err = 0.0014951337
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4766508
Pold_max = 1.4762938
den_err = 0.0012578095
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4765790
Pold_max = 1.4763807
den_err = 0.0010584270
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4765122
Pold_max = 1.4764347
den_err = 0.00089090186
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4764499
Pold_max = 1.4764636
den_err = 0.00075012163
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4763917
Pold_max = 1.4764733
den_err = 0.00063179305
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4763373
Pold_max = 1.4764686
den_err = 0.00053231224
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4762864
Pold_max = 1.4764532
den_err = 0.00044865491
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4762389
Pold_max = 1.4764300
den_err = 0.00037828366
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4761946
Pold_max = 1.4764013
den_err = 0.00032206301
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4761532
Pold_max = 1.4763688
den_err = 0.00028047840
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4761147
Pold_max = 1.4763340
den_err = 0.00024467347
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4760787
Pold_max = 1.4762978
den_err = 0.00021379492
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4760453
Pold_max = 1.4762612
den_err = 0.00018712058
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4760142
Pold_max = 1.4762247
den_err = 0.00016782944
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4759854
Pold_max = 1.4761888
den_err = 0.00015367276
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4759586
Pold_max = 1.4761539
den_err = 0.00014080395
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4759338
Pold_max = 1.4761202
den_err = 0.00012909290
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4759108
Pold_max = 1.4760879
den_err = 0.00011842417
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4758895
Pold_max = 1.4760571
den_err = 0.00011019771
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4758698
Pold_max = 1.4760278
den_err = 0.00010284164
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4758516
Pold_max = 1.4760001
den_err = 9.5987468e-05
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4758348
Pold_max = 1.4759741
den_err = 8.9595248e-05
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4758192
Pold_max = 1.4759496
den_err = 8.3629887e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4758049
Pold_max = 1.4759266
den_err = 7.8060219e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4757917
Pold_max = 1.4759051
den_err = 7.2858277e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4757795
Pold_max = 1.4758851
den_err = 6.7998745e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4757683
Pold_max = 1.4758664
den_err = 6.3458530e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4757579
Pold_max = 1.4758490
den_err = 5.9216436e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4757484
Pold_max = 1.4758329
den_err = 5.5252901e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4757396
Pold_max = 1.4758179
den_err = 5.1549800e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4757316
Pold_max = 1.4758040
den_err = 4.8090281e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4757241
Pold_max = 1.4757911
den_err = 4.4858637e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4757173
Pold_max = 1.4757792
den_err = 4.1840199e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4757110
Pold_max = 1.4757682
den_err = 3.9021247e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4757052
Pold_max = 1.4757580
den_err = 3.6388936e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4756999
Pold_max = 1.4757486
den_err = 3.3931232e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4756950
Pold_max = 1.4757399
den_err = 3.1636857e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4756905
Pold_max = 1.4757319
den_err = 2.9495236e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4756864
Pold_max = 1.4757245
den_err = 2.7496456e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4756826
Pold_max = 1.4757177
den_err = 2.5631222e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4756791
Pold_max = 1.4757115
den_err = 2.3890820e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4756759
Pold_max = 1.4757057
den_err = 2.2267084e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4756729
Pold_max = 1.4757004
den_err = 2.0752360e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4756702
Pold_max = 1.4756955
den_err = 1.9339480e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4756677
Pold_max = 1.4756910
den_err = 1.8021729e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4756654
Pold_max = 1.4756868
den_err = 1.6792819e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4756633
Pold_max = 1.4756830
den_err = 1.5646865e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4756614
Pold_max = 1.4756795
den_err = 1.4578360e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4756596
Pold_max = 1.4756762
den_err = 1.3582151e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4756580
Pold_max = 1.4756733
den_err = 1.2653420e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4756565
Pold_max = 1.4756705
den_err = 1.1787659e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4756551
Pold_max = 1.4756680
den_err = 1.0980656e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4756538
Pold_max = 1.4756657
den_err = 1.0228473e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4756526
Pold_max = 1.4756636
den_err = 9.5274320e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Ground state calculations, time = 6.8640000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7600000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.82175
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.4160000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -514.13680
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3690000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.409
actual force: n=  0 MOL[i].f[n]=  0.110327052642
all forces: n= 

s=  0 force(s,n)=  (0.110327052642-0j)
s=  1 force(s,n)=  (0.121955038623-0j)
actual force: n=  1 MOL[i].f[n]=  0.0427841456084
all forces: n= 

s=  0 force(s,n)=  (0.0427841456084-0j)
s=  1 force(s,n)=  (0.0461702657676-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0959890535674
all forces: n= 

s=  0 force(s,n)=  (-0.0959890535674-0j)
s=  1 force(s,n)=  (-0.0877475076249-0j)
actual force: n=  3 MOL[i].f[n]=  0.00868975550295
all forces: n= 

s=  0 force(s,n)=  (0.00868975550295-0j)
s=  1 force(s,n)=  (-0.00517950673335-0j)
actual force: n=  4 MOL[i].f[n]=  0.130974186392
all forces: n= 

s=  0 force(s,n)=  (0.130974186392-0j)
s=  1 force(s,n)=  (0.122537699046-0j)
actual force: n=  5 MOL[i].f[n]=  0.115534133812
all forces: n= 

s=  0 force(s,n)=  (0.115534133812-0j)
s=  1 force(s,n)=  (0.131703297063-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0973562516635
all forces: n= 

s=  0 force(s,n)=  (-0.0973562516635-0j)
s=  1 force(s,n)=  (-0.118429501968-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0944866006823
all forces: n= 

s=  0 force(s,n)=  (-0.0944866006823-0j)
s=  1 force(s,n)=  (-0.0789536636313-0j)
actual force: n=  8 MOL[i].f[n]=  0.0151211716529
all forces: n= 

s=  0 force(s,n)=  (0.0151211716529-0j)
s=  1 force(s,n)=  (0.0412792074193-0j)
actual force: n=  9 MOL[i].f[n]=  -0.00845244294323
all forces: n= 

s=  0 force(s,n)=  (-0.00845244294323-0j)
s=  1 force(s,n)=  (-0.0198185830974-0j)
actual force: n=  10 MOL[i].f[n]=  0.0106303727195
all forces: n= 

s=  0 force(s,n)=  (0.0106303727195-0j)
s=  1 force(s,n)=  (-0.00883765711004-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0581178227973
all forces: n= 

s=  0 force(s,n)=  (-0.0581178227973-0j)
s=  1 force(s,n)=  (-0.0748062815692-0j)
actual force: n=  12 MOL[i].f[n]=  -0.304432085157
all forces: n= 

s=  0 force(s,n)=  (-0.304432085157-0j)
s=  1 force(s,n)=  (-0.295961484692-0j)
actual force: n=  13 MOL[i].f[n]=  -0.15637931209
all forces: n= 

s=  0 force(s,n)=  (-0.15637931209-0j)
s=  1 force(s,n)=  (-0.148733929618-0j)
actual force: n=  14 MOL[i].f[n]=  0.036662403948
all forces: n= 

s=  0 force(s,n)=  (0.036662403948-0j)
s=  1 force(s,n)=  (0.0272768123702-0j)
actual force: n=  15 MOL[i].f[n]=  0.276165816169
all forces: n= 

s=  0 force(s,n)=  (0.276165816169-0j)
s=  1 force(s,n)=  (0.269001857763-0j)
actual force: n=  16 MOL[i].f[n]=  0.169774282603
all forces: n= 

s=  0 force(s,n)=  (0.169774282603-0j)
s=  1 force(s,n)=  (0.154867954542-0j)
actual force: n=  17 MOL[i].f[n]=  0.0536162945943
all forces: n= 

s=  0 force(s,n)=  (0.0536162945943-0j)
s=  1 force(s,n)=  (0.0395864646842-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0537035353978
all forces: n= 

s=  0 force(s,n)=  (-0.0537035353978-0j)
s=  1 force(s,n)=  (-0.0567296828023-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0674884503939
all forces: n= 

s=  0 force(s,n)=  (-0.0674884503939-0j)
s=  1 force(s,n)=  (-0.0628392473968-0j)
actual force: n=  20 MOL[i].f[n]=  0.0403132502232
all forces: n= 

s=  0 force(s,n)=  (0.0403132502232-0j)
s=  1 force(s,n)=  (0.0378944963162-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0121182082164
all forces: n= 

s=  0 force(s,n)=  (-0.0121182082164-0j)
s=  1 force(s,n)=  (-0.014154866829-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0628876475777
all forces: n= 

s=  0 force(s,n)=  (-0.0628876475777-0j)
s=  1 force(s,n)=  (-0.0638419996928-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0638981300587
all forces: n= 

s=  0 force(s,n)=  (-0.0638981300587-0j)
s=  1 force(s,n)=  (-0.0628603014512-0j)
actual force: n=  24 MOL[i].f[n]=  0.05107391824
all forces: n= 

s=  0 force(s,n)=  (0.05107391824-0j)
s=  1 force(s,n)=  (0.0537104814867-0j)
actual force: n=  25 MOL[i].f[n]=  0.0511140489379
all forces: n= 

s=  0 force(s,n)=  (0.0511140489379-0j)
s=  1 force(s,n)=  (0.0484926819192-0j)
actual force: n=  26 MOL[i].f[n]=  0.0020372999332
all forces: n= 

s=  0 force(s,n)=  (0.0020372999332-0j)
s=  1 force(s,n)=  (0.00446085447639-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0125370305296
all forces: n= 

s=  0 force(s,n)=  (-0.0125370305296-0j)
s=  1 force(s,n)=  (-0.0122678039546-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00350322546611
all forces: n= 

s=  0 force(s,n)=  (-0.00350322546611-0j)
s=  1 force(s,n)=  (-0.00352522550976-0j)
actual force: n=  29 MOL[i].f[n]=  0.0172989768267
all forces: n= 

s=  0 force(s,n)=  (0.0172989768267-0j)
s=  1 force(s,n)=  (0.0172884745339-0j)
actual force: n=  30 MOL[i].f[n]=  0.00553666767567
all forces: n= 

s=  0 force(s,n)=  (0.00553666767567-0j)
s=  1 force(s,n)=  (0.00588835830411-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00749217493524
all forces: n= 

s=  0 force(s,n)=  (-0.00749217493524-0j)
s=  1 force(s,n)=  (-0.0084279585288-0j)
actual force: n=  32 MOL[i].f[n]=  -0.024937742653
all forces: n= 

s=  0 force(s,n)=  (-0.024937742653-0j)
s=  1 force(s,n)=  (-0.0248607919214-0j)
actual force: n=  33 MOL[i].f[n]=  0.0728775941282
all forces: n= 

s=  0 force(s,n)=  (0.0728775941282-0j)
s=  1 force(s,n)=  (0.17434901591-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0645100988907
all forces: n= 

s=  0 force(s,n)=  (-0.0645100988907-0j)
s=  1 force(s,n)=  (-0.0622529916065-0j)
actual force: n=  35 MOL[i].f[n]=  0.00923660297305
all forces: n= 

s=  0 force(s,n)=  (0.00923660297305-0j)
s=  1 force(s,n)=  (0.0977251883761-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0351495857338
all forces: n= 

s=  0 force(s,n)=  (-0.0351495857338-0j)
s=  1 force(s,n)=  (-0.0508477925936-0j)
actual force: n=  37 MOL[i].f[n]=  0.0601063891432
all forces: n= 

s=  0 force(s,n)=  (0.0601063891432-0j)
s=  1 force(s,n)=  (0.0550681548537-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0104144921646
all forces: n= 

s=  0 force(s,n)=  (-0.0104144921646-0j)
s=  1 force(s,n)=  (-0.0103007269904-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0617816743062
all forces: n= 

s=  0 force(s,n)=  (-0.0617816743062-0j)
s=  1 force(s,n)=  (-0.148512071051-0j)
actual force: n=  40 MOL[i].f[n]=  0.0222051113429
all forces: n= 

s=  0 force(s,n)=  (0.0222051113429-0j)
s=  1 force(s,n)=  (0.019604295777-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0378566382154
all forces: n= 

s=  0 force(s,n)=  (-0.0378566382154-0j)
s=  1 force(s,n)=  (-0.13546279672-0j)
actual force: n=  42 MOL[i].f[n]=  0.00703627703201
all forces: n= 

s=  0 force(s,n)=  (0.00703627703201-0j)
s=  1 force(s,n)=  (0.0212281293547-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0202134521424
all forces: n= 

s=  0 force(s,n)=  (-0.0202134521424-0j)
s=  1 force(s,n)=  (-0.0140760787397-0j)
actual force: n=  44 MOL[i].f[n]=  0.0235130510501
all forces: n= 

s=  0 force(s,n)=  (0.0235130510501-0j)
s=  1 force(s,n)=  (0.0228723205004-0j)
actual force: n=  45 MOL[i].f[n]=  0.174231673591
all forces: n= 

s=  0 force(s,n)=  (0.174231673591-0j)
s=  1 force(s,n)=  (0.179521951915-0j)
actual force: n=  46 MOL[i].f[n]=  0.0221841662745
all forces: n= 

s=  0 force(s,n)=  (0.0221841662745-0j)
s=  1 force(s,n)=  (0.0302425415213-0j)
actual force: n=  47 MOL[i].f[n]=  -0.079354162995
all forces: n= 

s=  0 force(s,n)=  (-0.079354162995-0j)
s=  1 force(s,n)=  (-0.0694436236859-0j)
actual force: n=  48 MOL[i].f[n]=  -0.109320747629
all forces: n= 

s=  0 force(s,n)=  (-0.109320747629-0j)
s=  1 force(s,n)=  (-0.0776053635445-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0300383055949
all forces: n= 

s=  0 force(s,n)=  (-0.0300383055949-0j)
s=  1 force(s,n)=  (-0.021258048916-0j)
actual force: n=  50 MOL[i].f[n]=  0.0510963855881
all forces: n= 

s=  0 force(s,n)=  (0.0510963855881-0j)
s=  1 force(s,n)=  (-0.00304831969431-0j)
actual force: n=  51 MOL[i].f[n]=  0.0792799167725
all forces: n= 

s=  0 force(s,n)=  (0.0792799167725-0j)
s=  1 force(s,n)=  (0.119963609037-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0512277762784
all forces: n= 

s=  0 force(s,n)=  (-0.0512277762784-0j)
s=  1 force(s,n)=  (-0.0273742412666-0j)
actual force: n=  53 MOL[i].f[n]=  0.051549658758
all forces: n= 

s=  0 force(s,n)=  (0.051549658758-0j)
s=  1 force(s,n)=  (0.0101194597485-0j)
actual force: n=  54 MOL[i].f[n]=  -0.118493733767
all forces: n= 

s=  0 force(s,n)=  (-0.118493733767-0j)
s=  1 force(s,n)=  (-0.144980162949-0j)
actual force: n=  55 MOL[i].f[n]=  0.00484149459524
all forces: n= 

s=  0 force(s,n)=  (0.00484149459524-0j)
s=  1 force(s,n)=  (-0.0170412251303-0j)
actual force: n=  56 MOL[i].f[n]=  -0.189162283692
all forces: n= 

s=  0 force(s,n)=  (-0.189162283692-0j)
s=  1 force(s,n)=  (-0.153958823362-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00672460541435
all forces: n= 

s=  0 force(s,n)=  (-0.00672460541435-0j)
s=  1 force(s,n)=  (-0.00707930729671-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0146276079492
all forces: n= 

s=  0 force(s,n)=  (-0.0146276079492-0j)
s=  1 force(s,n)=  (-0.0112998731082-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0371251875385
all forces: n= 

s=  0 force(s,n)=  (-0.0371251875385-0j)
s=  1 force(s,n)=  (-0.0376665911638-0j)
actual force: n=  60 MOL[i].f[n]=  0.254174711981
all forces: n= 

s=  0 force(s,n)=  (0.254174711981-0j)
s=  1 force(s,n)=  (0.222124461417-0j)
actual force: n=  61 MOL[i].f[n]=  0.0631360123383
all forces: n= 

s=  0 force(s,n)=  (0.0631360123383-0j)
s=  1 force(s,n)=  (0.0321834526723-0j)
actual force: n=  62 MOL[i].f[n]=  0.0397943891648
all forces: n= 

s=  0 force(s,n)=  (0.0397943891648-0j)
s=  1 force(s,n)=  (0.08748936995-0j)
actual force: n=  63 MOL[i].f[n]=  -0.107897787624
all forces: n= 

s=  0 force(s,n)=  (-0.107897787624-0j)
s=  1 force(s,n)=  (-0.108233077678-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0105931544222
all forces: n= 

s=  0 force(s,n)=  (-0.0105931544222-0j)
s=  1 force(s,n)=  (-0.0102281799498-0j)
actual force: n=  65 MOL[i].f[n]=  0.014293084774
all forces: n= 

s=  0 force(s,n)=  (0.014293084774-0j)
s=  1 force(s,n)=  (0.0151622811455-0j)
actual force: n=  66 MOL[i].f[n]=  -0.115010049781
all forces: n= 

s=  0 force(s,n)=  (-0.115010049781-0j)
s=  1 force(s,n)=  (-0.110457950413-0j)
actual force: n=  67 MOL[i].f[n]=  0.011270118735
all forces: n= 

s=  0 force(s,n)=  (0.011270118735-0j)
s=  1 force(s,n)=  (0.0268249135913-0j)
actual force: n=  68 MOL[i].f[n]=  0.117359229152
all forces: n= 

s=  0 force(s,n)=  (0.117359229152-0j)
s=  1 force(s,n)=  (0.117910055582-0j)
actual force: n=  69 MOL[i].f[n]=  0.0369038411782
all forces: n= 

s=  0 force(s,n)=  (0.0369038411782-0j)
s=  1 force(s,n)=  (0.0348231888144-0j)
actual force: n=  70 MOL[i].f[n]=  -0.000295509892327
all forces: n= 

s=  0 force(s,n)=  (-0.000295509892327-0j)
s=  1 force(s,n)=  (0.00200765832197-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0214107512665
all forces: n= 

s=  0 force(s,n)=  (-0.0214107512665-0j)
s=  1 force(s,n)=  (-0.0225975825101-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0085344561328
all forces: n= 

s=  0 force(s,n)=  (-0.0085344561328-0j)
s=  1 force(s,n)=  (-0.00741089810628-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00097251492124
all forces: n= 

s=  0 force(s,n)=  (-0.00097251492124-0j)
s=  1 force(s,n)=  (0.00285431793333-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00234525603068
all forces: n= 

s=  0 force(s,n)=  (-0.00234525603068-0j)
s=  1 force(s,n)=  (-0.000877915215499-0j)
actual force: n=  75 MOL[i].f[n]=  -0.024785030617
all forces: n= 

s=  0 force(s,n)=  (-0.024785030617-0j)
s=  1 force(s,n)=  (-0.0248980389159-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00430449745297
all forces: n= 

s=  0 force(s,n)=  (-0.00430449745297-0j)
s=  1 force(s,n)=  (-0.00216361574078-0j)
actual force: n=  77 MOL[i].f[n]=  0.033185588529
all forces: n= 

s=  0 force(s,n)=  (0.033185588529-0j)
s=  1 force(s,n)=  (0.0328629797441-0j)
half  4.94380244957 -11.9792336134 0.00868975550295 -113.492149924
end  4.94380244957 -11.8923360583 0.00868975550295 0.142837676507
Hopping probability matrix = 

     0.48845035     0.51154965
     0.42812217     0.57187783
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.94380244957 -11.8923360583 0.00868975550295
n= 0 D(0,1,n)=  -1.62590309493
n= 1 D(0,1,n)=  -8.47645853131
n= 2 D(0,1,n)=  -27.4815960063
n= 3 D(0,1,n)=  -6.14183489092
n= 4 D(0,1,n)=  0.467825693531
n= 5 D(0,1,n)=  12.270007052
n= 6 D(0,1,n)=  27.3218397896
n= 7 D(0,1,n)=  -5.40926601816
n= 8 D(0,1,n)=  -12.5242810593
n= 9 D(0,1,n)=  15.7685574072
n= 10 D(0,1,n)=  -0.442604025775
n= 11 D(0,1,n)=  -6.37427219527
n= 12 D(0,1,n)=  -8.57432487417
n= 13 D(0,1,n)=  -8.4189480693
n= 14 D(0,1,n)=  -9.59489660791
n= 15 D(0,1,n)=  7.2918129894
n= 16 D(0,1,n)=  29.2509508522
n= 17 D(0,1,n)=  29.779261968
n= 18 D(0,1,n)=  1.64664180588
n= 19 D(0,1,n)=  3.73313313199
n= 20 D(0,1,n)=  4.31513121896
n= 21 D(0,1,n)=  -0.664951291873
n= 22 D(0,1,n)=  -5.24205937956
n= 23 D(0,1,n)=  -1.5437442528
n= 24 D(0,1,n)=  1.70164782072
n= 25 D(0,1,n)=  1.70791750647
n= 26 D(0,1,n)=  1.63850988827
n= 27 D(0,1,n)=  -6.08515454124
n= 28 D(0,1,n)=  -2.9398714574
n= 29 D(0,1,n)=  -4.78335166898
n= 30 D(0,1,n)=  -6.69437773379
n= 31 D(0,1,n)=  -7.9420976882
n= 32 D(0,1,n)=  2.69600436624
n= 33 D(0,1,n)=  -3.11644768864
n= 34 D(0,1,n)=  -12.8030007679
n= 35 D(0,1,n)=  3.80261997377
n= 36 D(0,1,n)=  -12.2679129314
n= 37 D(0,1,n)=  22.5823292162
n= 38 D(0,1,n)=  1.82855291075
n= 39 D(0,1,n)=  -4.96820928822
n= 40 D(0,1,n)=  -4.78064824808
n= 41 D(0,1,n)=  -15.0997863208
n= 42 D(0,1,n)=  4.55261699135
n= 43 D(0,1,n)=  1.94055322719
n= 44 D(0,1,n)=  1.43013603584
n= 45 D(0,1,n)=  5.83679652137
n= 46 D(0,1,n)=  -2.58080936131
n= 47 D(0,1,n)=  4.14182444903
n= 48 D(0,1,n)=  -35.9726782025
n= 49 D(0,1,n)=  -1.83834675506
n= 50 D(0,1,n)=  -4.50852511447
n= 51 D(0,1,n)=  -11.2809240634
n= 52 D(0,1,n)=  -28.7889346236
n= 53 D(0,1,n)=  -1.95725682284
n= 54 D(0,1,n)=  5.57864243725
n= 55 D(0,1,n)=  2.82391710223
n= 56 D(0,1,n)=  -39.4494165846
n= 57 D(0,1,n)=  14.0600270962
n= 58 D(0,1,n)=  3.29774108844
n= 59 D(0,1,n)=  24.3177764504
n= 60 D(0,1,n)=  4.17196385805
n= 61 D(0,1,n)=  20.7899681171
n= 62 D(0,1,n)=  6.84680092833
n= 63 D(0,1,n)=  8.92386243742
n= 64 D(0,1,n)=  6.33941365797
n= 65 D(0,1,n)=  2.36462954139
n= 66 D(0,1,n)=  13.8757400159
n= 67 D(0,1,n)=  -1.09519666967
n= 68 D(0,1,n)=  26.3807930435
n= 69 D(0,1,n)=  -12.4150103672
n= 70 D(0,1,n)=  -2.82419104209
n= 71 D(0,1,n)=  1.73800818514
n= 72 D(0,1,n)=  -0.495234941509
n= 73 D(0,1,n)=  0.385556453016
n= 74 D(0,1,n)=  -0.102344464765
n= 75 D(0,1,n)=  -0.427185260642
n= 76 D(0,1,n)=  0.263126591023
n= 77 D(0,1,n)=  -0.130584913493
v=  [-0.00028574501996912478, -0.00035399133858578339, -4.5665908433414665e-05, -0.00053920034087172645, 0.00038770048962405532, 3.7441967810755964e-05, -0.00065621136478916542, 0.0001186769049343886, -0.00030114290180888333, -5.8530358518606692e-05, -0.00027111410008878029, 0.00036508764825798478, 9.1556894890371565e-05, -0.00056664168744596289, 8.4383730690506224e-05, -0.00027031444661392739, 0.00028065683935709257, 7.1792912608596054e-05, 0.0008332201119567276, 0.0001351593251059057, 0.00023355269583367788, -0.0010256032550263806, -0.00014152984646723736, 0.0019651630524008703, 0.001064734751978122, -0.0016665020927137061, 0.0012909974761944637, 0.0018226839183344854, 0.00060028984987529226, 0.0018472827497931028, -0.00031378140659542558, 4.4271328365302461e-05, -0.00084511058655290037, 0.00093919338858663222, 0.00014334003890844189, -0.00056506602133664797, -0.00048663255653388584, -0.00040937990561929453, -0.00045310806733682738, -0.00029304191760724948, -0.00017291436951427107, -0.00010261892533282139, -0.00010819495496152541, 0.0038433408949370483, 0.0026996116080798948, -0.00041837185126413249, -0.00041324290987404625, 0.00031073058926896582, 0.00015096680131755194, 0.00066188541341912258, -0.00020925891994751181, 0.0008785276673415035, 0.00037183443078922166, -0.00030923046359773834, 0.00068681118950782182, 0.00011359045359026915, -0.00075591063774180537, -0.0021144625817292313, 0.001129358589490749, 0.0020558789159182264, -7.888538528929232e-05, -0.00081503342692206579, 0.00048324628978470551, -0.0003223828229975009, 0.0019563509361404043, -0.00019710398016528494, -8.3417895753361369e-05, -9.9175279867019586e-05, 0.00011188256941760258, -0.00083708082327216358, 0.00063184566983731151, 0.0010492193673344171, 0.00014874900286771515, -0.00034926958295309935, 0.00049365803159456823, -0.00069546347800763467, 0.0016061985061186046, 0.0010048289909201657]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999749
Pold_max = 1.9999818
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9999818
den_err = 1.9999180
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999903
Pold_max = 1.9999749
den_err = 1.9999360
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999997
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999938
Pold_max = 1.9999903
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999939
Pold_max = 1.9999938
den_err = 1.9999960
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999850
Pold_max = 1.9999998
den_err = 0.39999911
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999015
Pold_max = 1.6007796
den_err = 0.31999539
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9224011
Pold_max = 1.4799735
den_err = 0.25597962
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5290157
Pold_max = 1.4170192
den_err = 0.18828626
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5082368
Pold_max = 1.3719676
den_err = 0.12759807
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4939153
Pold_max = 1.3246233
den_err = 0.10294110
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4839243
Pold_max = 1.3556427
den_err = 0.082871208
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4769476
Pold_max = 1.3824969
den_err = 0.066638170
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4723242
Pold_max = 1.4023809
den_err = 0.053548423
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4694547
Pold_max = 1.4171668
den_err = 0.043011061
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4673649
Pold_max = 1.4281983
den_err = 0.034537016
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4658251
Pold_max = 1.4364495
den_err = 0.027726733
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4646767
Pold_max = 1.4426326
den_err = 0.022255967
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4638089
Pold_max = 1.4472711
den_err = 0.017862592
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4631435
Pold_max = 1.4507522
den_err = 0.014335190
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4626253
Pold_max = 1.4533636
den_err = 0.011503504
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4622780
Pold_max = 1.4553195
den_err = 0.0092305638
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4623112
Pold_max = 1.4567807
den_err = 0.0074062574
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4624159
Pold_max = 1.4578675
den_err = 0.0059421105
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4625698
Pold_max = 1.4586707
den_err = 0.0047670617
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4627563
Pold_max = 1.4592587
den_err = 0.0038268815
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4629635
Pold_max = 1.4596836
den_err = 0.0030736158
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4631823
Pold_max = 1.4599845
den_err = 0.0024676923
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4634063
Pold_max = 1.4601916
den_err = 0.0020141595
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4636306
Pold_max = 1.4603276
den_err = 0.0016863440
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4638520
Pold_max = 1.4608330
den_err = 0.0014114831
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4640678
Pold_max = 1.4613926
den_err = 0.0011899699
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4642766
Pold_max = 1.4618844
den_err = 0.0010656634
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4644771
Pold_max = 1.4623211
den_err = 0.00095545326
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4646688
Pold_max = 1.4627122
den_err = 0.00085764959
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4648513
Pold_max = 1.4630652
den_err = 0.00077075750
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4650243
Pold_max = 1.4633859
den_err = 0.00069346170
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4651881
Pold_max = 1.4636790
den_err = 0.00062460916
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4653426
Pold_max = 1.4639481
den_err = 0.00056319140
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4654882
Pold_max = 1.4641961
den_err = 0.00050832761
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4656253
Pold_max = 1.4644254
den_err = 0.00045924897
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4657540
Pold_max = 1.4646379
den_err = 0.00041528430
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4658748
Pold_max = 1.4648354
den_err = 0.00037584747
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4659881
Pold_max = 1.4650191
den_err = 0.00034042606
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4660943
Pold_max = 1.4651903
den_err = 0.00030857161
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4661937
Pold_max = 1.4653498
den_err = 0.00027989103
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4662868
Pold_max = 1.4654987
den_err = 0.00025403921
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4663738
Pold_max = 1.4656377
den_err = 0.00023071265
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4664552
Pold_max = 1.4657675
den_err = 0.00020964392
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4665312
Pold_max = 1.4658888
den_err = 0.00019059695
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4666023
Pold_max = 1.4660021
den_err = 0.00017336295
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4666687
Pold_max = 1.4661079
den_err = 0.00015775690
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4667307
Pold_max = 1.4662068
den_err = 0.00014361454
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4667886
Pold_max = 1.4662992
den_err = 0.00013078976
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4668426
Pold_max = 1.4663855
den_err = 0.00011915241
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4668931
Pold_max = 1.4664661
den_err = 0.00010858629
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4669401
Pold_max = 1.4665414
den_err = 9.8987554e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4669841
Pold_max = 1.4666117
den_err = 9.0263204e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4670250
Pold_max = 1.4666774
den_err = 8.2329863e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4670633
Pold_max = 1.4667388
den_err = 7.5112669e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4670989
Pold_max = 1.4667960
den_err = 6.8544316e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4671321
Pold_max = 1.4668495
den_err = 6.2564224e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4671632
Pold_max = 1.4668993
den_err = 5.7117801e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4671921
Pold_max = 1.4669459
den_err = 5.2155804e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4672190
Pold_max = 1.4669894
den_err = 4.7633769e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4672442
Pold_max = 1.4670299
den_err = 4.3511512e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4672676
Pold_max = 1.4670677
den_err = 3.9752687e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4672894
Pold_max = 1.4671030
den_err = 3.6324393e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4673098
Pold_max = 1.4671359
den_err = 3.3196829e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4673288
Pold_max = 1.4671666
den_err = 3.0342980e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4673465
Pold_max = 1.4671953
den_err = 2.7738346e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4673629
Pold_max = 1.4672220
den_err = 2.5360691e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4673783
Pold_max = 1.4672469
den_err = 2.3217651e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4673926
Pold_max = 1.4672701
den_err = 2.1647498e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4674060
Pold_max = 1.4672917
den_err = 2.0182233e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4674184
Pold_max = 1.4673119
den_err = 1.8815001e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4674300
Pold_max = 1.4673307
den_err = 1.7539376e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4674408
Pold_max = 1.4673483
den_err = 1.6349336e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4674509
Pold_max = 1.4673646
den_err = 1.5239242e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4674602
Pold_max = 1.4673798
den_err = 1.4203813e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4674690
Pold_max = 1.4673941
den_err = 1.3238106e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4674771
Pold_max = 1.4674073
den_err = 1.2337498e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4674847
Pold_max = 1.4674196
den_err = 1.1497660e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4674918
Pold_max = 1.4674311
den_err = 1.0714547e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4674983
Pold_max = 1.4674418
den_err = 9.9843759e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7710000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7290000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.95307
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3380000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -514.27089
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3540000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.192
actual force: n=  0 MOL[i].f[n]=  0.115327012432
all forces: n= 

s=  0 force(s,n)=  (0.115327012432-0j)
s=  1 force(s,n)=  (0.112628540167-0j)
actual force: n=  1 MOL[i].f[n]=  0.0578084970387
all forces: n= 

s=  0 force(s,n)=  (0.0578084970387-0j)
s=  1 force(s,n)=  (0.0576490946355-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0832714236415
all forces: n= 

s=  0 force(s,n)=  (-0.0832714236415-0j)
s=  1 force(s,n)=  (-0.0778956438162-0j)
actual force: n=  3 MOL[i].f[n]=  0.0110780192874
all forces: n= 

s=  0 force(s,n)=  (0.0110780192874-0j)
s=  1 force(s,n)=  (0.0109647958867-0j)
actual force: n=  4 MOL[i].f[n]=  0.131412036426
all forces: n= 

s=  0 force(s,n)=  (0.131412036426-0j)
s=  1 force(s,n)=  (0.125843109775-0j)
actual force: n=  5 MOL[i].f[n]=  0.115617010323
all forces: n= 

s=  0 force(s,n)=  (0.115617010323-0j)
s=  1 force(s,n)=  (0.12274138959-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0730685509606
all forces: n= 

s=  0 force(s,n)=  (-0.0730685509606-0j)
s=  1 force(s,n)=  (-0.102123607066-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0885420843915
all forces: n= 

s=  0 force(s,n)=  (-0.0885420843915-0j)
s=  1 force(s,n)=  (-0.0922161729039-0j)
actual force: n=  8 MOL[i].f[n]=  0.00556755944015
all forces: n= 

s=  0 force(s,n)=  (0.00556755944015-0j)
s=  1 force(s,n)=  (0.0178531259844-0j)
actual force: n=  9 MOL[i].f[n]=  -0.00488685927392
all forces: n= 

s=  0 force(s,n)=  (-0.00488685927392-0j)
s=  1 force(s,n)=  (-0.00567440295346-0j)
actual force: n=  10 MOL[i].f[n]=  0.00423116463123
all forces: n= 

s=  0 force(s,n)=  (0.00423116463123-0j)
s=  1 force(s,n)=  (0.000777624878143-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0676917283592
all forces: n= 

s=  0 force(s,n)=  (-0.0676917283592-0j)
s=  1 force(s,n)=  (-0.078312886279-0j)
actual force: n=  12 MOL[i].f[n]=  -0.30007669548
all forces: n= 

s=  0 force(s,n)=  (-0.30007669548-0j)
s=  1 force(s,n)=  (-0.299279192109-0j)
actual force: n=  13 MOL[i].f[n]=  -0.141003571845
all forces: n= 

s=  0 force(s,n)=  (-0.141003571845-0j)
s=  1 force(s,n)=  (-0.137654080844-0j)
actual force: n=  14 MOL[i].f[n]=  0.0686215560644
all forces: n= 

s=  0 force(s,n)=  (0.0686215560644-0j)
s=  1 force(s,n)=  (0.0666241647131-0j)
actual force: n=  15 MOL[i].f[n]=  0.280236176723
all forces: n= 

s=  0 force(s,n)=  (0.280236176723-0j)
s=  1 force(s,n)=  (0.279178261773-0j)
actual force: n=  16 MOL[i].f[n]=  0.166403648195
all forces: n= 

s=  0 force(s,n)=  (0.166403648195-0j)
s=  1 force(s,n)=  (0.160876178536-0j)
actual force: n=  17 MOL[i].f[n]=  0.0438163789647
all forces: n= 

s=  0 force(s,n)=  (0.0438163789647-0j)
s=  1 force(s,n)=  (0.0393125266948-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0616311941036
all forces: n= 

s=  0 force(s,n)=  (-0.0616311941036-0j)
s=  1 force(s,n)=  (-0.0638288841503-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0739093134683
all forces: n= 

s=  0 force(s,n)=  (-0.0739093134683-0j)
s=  1 force(s,n)=  (-0.0719494210559-0j)
actual force: n=  20 MOL[i].f[n]=  0.041824150213
all forces: n= 

s=  0 force(s,n)=  (0.041824150213-0j)
s=  1 force(s,n)=  (0.0408626173242-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0123193359898
all forces: n= 

s=  0 force(s,n)=  (-0.0123193359898-0j)
s=  1 force(s,n)=  (-0.0144947178332-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0678002618154
all forces: n= 

s=  0 force(s,n)=  (-0.0678002618154-0j)
s=  1 force(s,n)=  (-0.0689706787196-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0736805477669
all forces: n= 

s=  0 force(s,n)=  (-0.0736805477669-0j)
s=  1 force(s,n)=  (-0.0730003590744-0j)
actual force: n=  24 MOL[i].f[n]=  0.048819376694
all forces: n= 

s=  0 force(s,n)=  (0.048819376694-0j)
s=  1 force(s,n)=  (0.0514716852077-0j)
actual force: n=  25 MOL[i].f[n]=  0.0517909883234
all forces: n= 

s=  0 force(s,n)=  (0.0517909883234-0j)
s=  1 force(s,n)=  (0.050049823301-0j)
actual force: n=  26 MOL[i].f[n]=  0.000735619329287
all forces: n= 

s=  0 force(s,n)=  (0.000735619329287-0j)
s=  1 force(s,n)=  (0.00295158538668-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0208738365253
all forces: n= 

s=  0 force(s,n)=  (-0.0208738365253-0j)
s=  1 force(s,n)=  (-0.0205655622894-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0209911310958
all forces: n= 

s=  0 force(s,n)=  (-0.0209911310958-0j)
s=  1 force(s,n)=  (-0.0208465060255-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0128277172501
all forces: n= 

s=  0 force(s,n)=  (-0.0128277172501-0j)
s=  1 force(s,n)=  (-0.0126412227385-0j)
actual force: n=  30 MOL[i].f[n]=  -0.000203527382054
all forces: n= 

s=  0 force(s,n)=  (-0.000203527382054-0j)
s=  1 force(s,n)=  (-0.000178183248891-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00706553919199
all forces: n= 

s=  0 force(s,n)=  (-0.00706553919199-0j)
s=  1 force(s,n)=  (-0.0077755354872-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0191399600377
all forces: n= 

s=  0 force(s,n)=  (-0.0191399600377-0j)
s=  1 force(s,n)=  (-0.0187831312461-0j)
actual force: n=  33 MOL[i].f[n]=  0.0451098528397
all forces: n= 

s=  0 force(s,n)=  (0.0451098528397-0j)
s=  1 force(s,n)=  (0.143186745658-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0554568192179
all forces: n= 

s=  0 force(s,n)=  (-0.0554568192179-0j)
s=  1 force(s,n)=  (-0.051791684884-0j)
actual force: n=  35 MOL[i].f[n]=  0.0289663382789
all forces: n= 

s=  0 force(s,n)=  (0.0289663382789-0j)
s=  1 force(s,n)=  (0.120627619814-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0289272218234
all forces: n= 

s=  0 force(s,n)=  (-0.0289272218234-0j)
s=  1 force(s,n)=  (-0.0438078319756-0j)
actual force: n=  37 MOL[i].f[n]=  0.0509747266412
all forces: n= 

s=  0 force(s,n)=  (0.0509747266412-0j)
s=  1 force(s,n)=  (0.045363205824-0j)
actual force: n=  38 MOL[i].f[n]=  -0.012151992461
all forces: n= 

s=  0 force(s,n)=  (-0.012151992461-0j)
s=  1 force(s,n)=  (-0.0122122045696-0j)
actual force: n=  39 MOL[i].f[n]=  -0.093765455802
all forces: n= 

s=  0 force(s,n)=  (-0.093765455802-0j)
s=  1 force(s,n)=  (-0.180458625937-0j)
actual force: n=  40 MOL[i].f[n]=  0.0945048187019
all forces: n= 

s=  0 force(s,n)=  (0.0945048187019-0j)
s=  1 force(s,n)=  (0.0924824922033-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0138893342757
all forces: n= 

s=  0 force(s,n)=  (-0.0138893342757-0j)
s=  1 force(s,n)=  (-0.112086243406-0j)
actual force: n=  42 MOL[i].f[n]=  0.0385712705056
all forces: n= 

s=  0 force(s,n)=  (0.0385712705056-0j)
s=  1 force(s,n)=  (0.053045757189-0j)
actual force: n=  43 MOL[i].f[n]=  -0.093638256014
all forces: n= 

s=  0 force(s,n)=  (-0.093638256014-0j)
s=  1 force(s,n)=  (-0.0879446254814-0j)
actual force: n=  44 MOL[i].f[n]=  0.00315787587543
all forces: n= 

s=  0 force(s,n)=  (0.00315787587543-0j)
s=  1 force(s,n)=  (0.0042030911323-0j)
actual force: n=  45 MOL[i].f[n]=  0.197512229807
all forces: n= 

s=  0 force(s,n)=  (0.197512229807-0j)
s=  1 force(s,n)=  (0.197703960891-0j)
actual force: n=  46 MOL[i].f[n]=  0.0285646740354
all forces: n= 

s=  0 force(s,n)=  (0.0285646740354-0j)
s=  1 force(s,n)=  (0.0336827776112-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0773056971162
all forces: n= 

s=  0 force(s,n)=  (-0.0773056971162-0j)
s=  1 force(s,n)=  (-0.0684574519422-0j)
actual force: n=  48 MOL[i].f[n]=  -0.114572231306
all forces: n= 

s=  0 force(s,n)=  (-0.114572231306-0j)
s=  1 force(s,n)=  (-0.0681935037823-0j)
actual force: n=  49 MOL[i].f[n]=  -0.032840286224
all forces: n= 

s=  0 force(s,n)=  (-0.032840286224-0j)
s=  1 force(s,n)=  (-0.0219046568865-0j)
actual force: n=  50 MOL[i].f[n]=  0.052583080717
all forces: n= 

s=  0 force(s,n)=  (0.052583080717-0j)
s=  1 force(s,n)=  (-0.0204585224246-0j)
actual force: n=  51 MOL[i].f[n]=  0.049184989823
all forces: n= 

s=  0 force(s,n)=  (0.049184989823-0j)
s=  1 force(s,n)=  (0.105917895119-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0570874036378
all forces: n= 

s=  0 force(s,n)=  (-0.0570874036378-0j)
s=  1 force(s,n)=  (-0.0236367095666-0j)
actual force: n=  53 MOL[i].f[n]=  0.0679040621108
all forces: n= 

s=  0 force(s,n)=  (0.0679040621108-0j)
s=  1 force(s,n)=  (0.0109532970904-0j)
actual force: n=  54 MOL[i].f[n]=  -0.138547297209
all forces: n= 

s=  0 force(s,n)=  (-0.138547297209-0j)
s=  1 force(s,n)=  (-0.177108397596-0j)
actual force: n=  55 MOL[i].f[n]=  0.00964097341845
all forces: n= 

s=  0 force(s,n)=  (0.00964097341845-0j)
s=  1 force(s,n)=  (-0.0191533428894-0j)
actual force: n=  56 MOL[i].f[n]=  -0.160069886955
all forces: n= 

s=  0 force(s,n)=  (-0.160069886955-0j)
s=  1 force(s,n)=  (-0.108884259974-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0122225585237
all forces: n= 

s=  0 force(s,n)=  (-0.0122225585237-0j)
s=  1 force(s,n)=  (-0.0126766330278-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0147631093683
all forces: n= 

s=  0 force(s,n)=  (-0.0147631093683-0j)
s=  1 force(s,n)=  (-0.00998068340165-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0554851040242
all forces: n= 

s=  0 force(s,n)=  (-0.0554851040242-0j)
s=  1 force(s,n)=  (-0.0562002441438-0j)
actual force: n=  60 MOL[i].f[n]=  0.260994079725
all forces: n= 

s=  0 force(s,n)=  (0.260994079725-0j)
s=  1 force(s,n)=  (0.218358834304-0j)
actual force: n=  61 MOL[i].f[n]=  0.0698431751591
all forces: n= 

s=  0 force(s,n)=  (0.0698431751591-0j)
s=  1 force(s,n)=  (0.0268796172848-0j)
actual force: n=  62 MOL[i].f[n]=  0.0205580164755
all forces: n= 

s=  0 force(s,n)=  (0.0205580164755-0j)
s=  1 force(s,n)=  (0.0857972969824-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0988977639974
all forces: n= 

s=  0 force(s,n)=  (-0.0988977639974-0j)
s=  1 force(s,n)=  (-0.0990008823653-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0121927275314
all forces: n= 

s=  0 force(s,n)=  (-0.0121927275314-0j)
s=  1 force(s,n)=  (-0.0124133232324-0j)
actual force: n=  65 MOL[i].f[n]=  0.014191496095
all forces: n= 

s=  0 force(s,n)=  (0.014191496095-0j)
s=  1 force(s,n)=  (0.0151656021985-0j)
actual force: n=  66 MOL[i].f[n]=  -0.121767970856
all forces: n= 

s=  0 force(s,n)=  (-0.121767970856-0j)
s=  1 force(s,n)=  (-0.117994251061-0j)
actual force: n=  67 MOL[i].f[n]=  0.0131828191204
all forces: n= 

s=  0 force(s,n)=  (0.0131828191204-0j)
s=  1 force(s,n)=  (0.0342274978418-0j)
actual force: n=  68 MOL[i].f[n]=  0.124541178855
all forces: n= 

s=  0 force(s,n)=  (0.124541178855-0j)
s=  1 force(s,n)=  (0.123450194377-0j)
actual force: n=  69 MOL[i].f[n]=  0.0536682911288
all forces: n= 

s=  0 force(s,n)=  (0.0536682911288-0j)
s=  1 force(s,n)=  (0.0505591684296-0j)
actual force: n=  70 MOL[i].f[n]=  0.000373672095604
all forces: n= 

s=  0 force(s,n)=  (0.000373672095604-0j)
s=  1 force(s,n)=  (0.003697889819-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0243850531054
all forces: n= 

s=  0 force(s,n)=  (-0.0243850531054-0j)
s=  1 force(s,n)=  (-0.0256703654386-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00938128792067
all forces: n= 

s=  0 force(s,n)=  (-0.00938128792067-0j)
s=  1 force(s,n)=  (-0.00786528245364-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00141008965001
all forces: n= 

s=  0 force(s,n)=  (-0.00141008965001-0j)
s=  1 force(s,n)=  (0.00455097121698-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00444557944918
all forces: n= 

s=  0 force(s,n)=  (-0.00444557944918-0j)
s=  1 force(s,n)=  (-0.0020443334845-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00935951181168
all forces: n= 

s=  0 force(s,n)=  (-0.00935951181168-0j)
s=  1 force(s,n)=  (-0.00976568677628-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0120306003347
all forces: n= 

s=  0 force(s,n)=  (-0.0120306003347-0j)
s=  1 force(s,n)=  (-0.0098428615485-0j)
actual force: n=  77 MOL[i].f[n]=  0.0162597017003
all forces: n= 

s=  0 force(s,n)=  (0.0162597017003-0j)
s=  1 force(s,n)=  (0.0161043572503-0j)
half  4.93301844276 -11.8054385033 0.0110780192874 -113.481313871
end  4.93301844276 -11.6946583104 0.0110780192874 0.132248248551
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.93301844276 -11.6946583104 0.0110780192874
n= 0 D(0,1,n)=  -4.29201154708
n= 1 D(0,1,n)=  -4.62238078884
n= 2 D(0,1,n)=  -13.5983716061
n= 3 D(0,1,n)=  2.99784973092
n= 4 D(0,1,n)=  3.29565906659
n= 5 D(0,1,n)=  13.6469667605
n= 6 D(0,1,n)=  -2.16810751547
n= 7 D(0,1,n)=  -1.1019282125
n= 8 D(0,1,n)=  -17.1066055523
n= 9 D(0,1,n)=  7.03984558412
n= 10 D(0,1,n)=  5.24990391375
n= 11 D(0,1,n)=  -4.74126866098
n= 12 D(0,1,n)=  10.0108709748
n= 13 D(0,1,n)=  10.0766125928
n= 14 D(0,1,n)=  7.79649098313
n= 15 D(0,1,n)=  -11.9241760382
n= 16 D(0,1,n)=  -12.3172417074
n= 17 D(0,1,n)=  13.0488196628
n= 18 D(0,1,n)=  0.822740707757
n= 19 D(0,1,n)=  0.958316978746
n= 20 D(0,1,n)=  1.19740754582
n= 21 D(0,1,n)=  -1.21741201567
n= 22 D(0,1,n)=  -3.44076389853
n= 23 D(0,1,n)=  -1.47092798235
n= 24 D(0,1,n)=  0.722064846357
n= 25 D(0,1,n)=  0.615658021189
n= 26 D(0,1,n)=  -0.752517623393
n= 27 D(0,1,n)=  2.205570726
n= 28 D(0,1,n)=  0.742054536839
n= 29 D(0,1,n)=  3.45739518986
n= 30 D(0,1,n)=  -1.82198345376
n= 31 D(0,1,n)=  0.699742810135
n= 32 D(0,1,n)=  -2.16831094292
n= 33 D(0,1,n)=  -17.3919079072
n= 34 D(0,1,n)=  6.47797357951
n= 35 D(0,1,n)=  6.62199887567
n= 36 D(0,1,n)=  5.54393288137
n= 37 D(0,1,n)=  -4.94763098272
n= 38 D(0,1,n)=  -0.989365086269
n= 39 D(0,1,n)=  15.6353591257
n= 40 D(0,1,n)=  2.65893606196
n= 41 D(0,1,n)=  -5.68046866168
n= 42 D(0,1,n)=  -1.50572681023
n= 43 D(0,1,n)=  -3.2460371266
n= 44 D(0,1,n)=  0.534845387126
n= 45 D(0,1,n)=  -4.70681567265
n= 46 D(0,1,n)=  3.34773594914
n= 47 D(0,1,n)=  4.38719972403
n= 48 D(0,1,n)=  -3.27087576237
n= 49 D(0,1,n)=  3.18231666288
n= 50 D(0,1,n)=  0.0990439990756
n= 51 D(0,1,n)=  -3.43862972036
n= 52 D(0,1,n)=  -8.62205882507
n= 53 D(0,1,n)=  -5.37870712574
n= 54 D(0,1,n)=  5.26274095562
n= 55 D(0,1,n)=  -6.71323620343
n= 56 D(0,1,n)=  7.0810750133
n= 57 D(0,1,n)=  -1.50862407571
n= 58 D(0,1,n)=  -1.45640492118
n= 59 D(0,1,n)=  4.47319648256
n= 60 D(0,1,n)=  -5.74992485366
n= 61 D(0,1,n)=  3.23819061782
n= 62 D(0,1,n)=  2.72227550781
n= 63 D(0,1,n)=  4.85693242767
n= 64 D(0,1,n)=  1.1765099045
n= 65 D(0,1,n)=  0.446265034636
n= 66 D(0,1,n)=  -4.11752813709
n= 67 D(0,1,n)=  2.37620187952
n= 68 D(0,1,n)=  -16.1215355391
n= 69 D(0,1,n)=  8.39130298477
n= 70 D(0,1,n)=  1.89239447447
n= 71 D(0,1,n)=  0.419827278206
n= 72 D(0,1,n)=  -0.0396495504402
n= 73 D(0,1,n)=  0.0074830745083
n= 74 D(0,1,n)=  1.2805780421
n= 75 D(0,1,n)=  -0.335837885177
n= 76 D(0,1,n)=  0.471992541954
n= 77 D(0,1,n)=  0.794693294315
v=  [-0.00018039634630917972, -0.00030118455584780834, -0.00012173251112638112, -0.00052908081541014774, 0.00050774247674007227, 0.00014305554812697326, -0.00072295786907857873, 3.7795670286450482e-05, -0.00029605705947085935, -6.2994396318733636e-05, -0.00026724902483417394, 0.0003032527524253745, -0.00018255652570874106, -0.00069544532990580834, 0.00014706800355457629, -1.4324900827314961e-05, 0.00043266288945628868, 0.0001118182051327671, 0.00016236063556669683, -0.00066934826321534714, 0.00068881123690903232, -0.001159700012549962, -0.00087954001813635326, 0.0011631455933212775, 0.001596136779198006, -0.0011027538834879331, 0.0012990047394845143, 0.0015954708771903523, 0.00037180004985464823, 0.0017076522298453693, -0.00031599681512257331, -3.2637516119824558e-05, -0.00105345027160665, 0.00097452842549157839, 9.9900111036011591e-05, -0.00054237637444903494, -0.0008015072099969259, 0.00014548324316462357, -0.00058538327988166979, -0.00036648941593853091, -9.8887720205725153e-05, -0.00011349859148825084, 0.0003116557831495021, 0.0028240825094190606, 0.002733985288277189, -0.00023794880029704332, -0.00038714971228132516, 0.00024011354573477049, 4.6307603512374077e-05, 0.00063188653871179697, -0.00016122543938046943, 0.00092345706707694624, 0.00031968635091506791, -0.00024720160558203743, 0.00056025129957086985, 0.00012239726945248314, -0.00090213093711554034, -0.0022475059103651022, 0.00096866120296861544, 0.0014519200218146714, 0.00015952693071883284, -0.0007512332320494462, 0.00050202558288444548, -0.0013988912881733224, 0.0018236323197569904, -4.2628640559277122e-05, -0.00019465024239532101, -8.7133066337380448e-05, 0.00022564818019478431, -0.00025289805334445384, 0.00063591311441702641, 0.00078378650989994396, 4.6633085857520169e-05, -0.00036461849867712014, 0.00044526761591460789, -0.00079734236068337188, 0.0014752446546055216, 0.0011818168803735683]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999671
Pold_max = 1.9996845
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9996845
den_err = 1.9994610
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999902
Pold_max = 1.9999671
den_err = 1.9999138
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999997
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999937
Pold_max = 1.9999902
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999937
Pold_max = 1.9999937
den_err = 1.9999954
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999852
Pold_max = 1.9999998
den_err = 0.39999908
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998993
Pold_max = 1.6008063
den_err = 0.31999530
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9242619
Pold_max = 1.4879563
den_err = 0.25597907
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5343563
Pold_max = 1.4166045
den_err = 0.18879008
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5135854
Pold_max = 1.3735010
den_err = 0.12643350
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4990813
Pold_max = 1.3269459
den_err = 0.10204419
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4889688
Pold_max = 1.3503252
den_err = 0.082174549
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4819161
Pold_max = 1.3758044
den_err = 0.066094934
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4769998
Pold_max = 1.3944959
den_err = 0.053124120
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4735835
Pold_max = 1.4082517
den_err = 0.042679550
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4712278
Pold_max = 1.4183965
den_err = 0.034278165
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4696271
Pold_max = 1.4258869
den_err = 0.027524892
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4685666
Pold_max = 1.4314183
den_err = 0.022098899
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4678942
Pold_max = 1.4364142
den_err = 0.017740690
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4675009
Pold_max = 1.4428447
den_err = 0.014240898
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4673083
Pold_max = 1.4478546
den_err = 0.011430870
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4672592
Pold_max = 1.4517838
den_err = 0.0091748943
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4673120
Pold_max = 1.4548887
den_err = 0.0073638523
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4674359
Pold_max = 1.4573628
den_err = 0.0059100534
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4676085
Pold_max = 1.4593527
den_err = 0.0047430552
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4678131
Pold_max = 1.4609693
den_err = 0.0038062869
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4680377
Pold_max = 1.4622971
den_err = 0.0030543277
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4682731
Pold_max = 1.4634003
den_err = 0.0024507142
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4685128
Pold_max = 1.4643278
den_err = 0.0020320541
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4687521
Pold_max = 1.4651169
den_err = 0.0017004922
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4689876
Pold_max = 1.4657960
den_err = 0.0014480229
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4692170
Pold_max = 1.4663873
den_err = 0.0012489333
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4694384
Pold_max = 1.4669073
den_err = 0.0010777073
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4696510
Pold_max = 1.4673693
den_err = 0.00095751347
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4698540
Pold_max = 1.4677831
den_err = 0.00085848719
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4700472
Pold_max = 1.4681567
den_err = 0.00077073038
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4702304
Pold_max = 1.4684961
den_err = 0.00069284581
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4704037
Pold_max = 1.4688064
den_err = 0.00062361509
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4705672
Pold_max = 1.4690912
den_err = 0.00056197796
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4707214
Pold_max = 1.4693537
den_err = 0.00050701272
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4708664
Pold_max = 1.4695964
den_err = 0.00045791844
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4710027
Pold_max = 1.4698214
den_err = 0.00041399897
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4711307
Pold_max = 1.4700304
den_err = 0.00037464880
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4712508
Pold_max = 1.4702249
den_err = 0.00033934070
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4713634
Pold_max = 1.4704060
den_err = 0.00030761498
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4714688
Pold_max = 1.4705750
den_err = 0.00027907014
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4715676
Pold_max = 1.4707327
den_err = 0.00025335494
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4716600
Pold_max = 1.4708799
den_err = 0.00023016144
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4717464
Pold_max = 1.4710174
den_err = 0.00020921917
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4718273
Pold_max = 1.4711459
den_err = 0.00019029007
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4719029
Pold_max = 1.4712660
den_err = 0.00017316411
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4719736
Pold_max = 1.4713783
den_err = 0.00015765568
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4720396
Pold_max = 1.4714832
den_err = 0.00014360036
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4721013
Pold_max = 1.4715813
den_err = 0.00013085222
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4721589
Pold_max = 1.4716730
den_err = 0.00011928147
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4722128
Pold_max = 1.4717586
den_err = 0.00010877247
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4722631
Pold_max = 1.4718387
den_err = 9.9222031e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4723100
Pold_max = 1.4719135
den_err = 9.0537843e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4723538
Pold_max = 1.4719834
den_err = 8.2637255e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4723947
Pold_max = 1.4720487
den_err = 7.5446125e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4724329
Pold_max = 1.4721098
den_err = 6.8897851e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4724686
Pold_max = 1.4721668
den_err = 6.2932525e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4725019
Pold_max = 1.4722200
den_err = 5.7496190e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4725329
Pold_max = 1.4722697
den_err = 5.2540194e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4725619
Pold_max = 1.4723161
den_err = 4.8020618e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4725889
Pold_max = 1.4723595
den_err = 4.3897778e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4726142
Pold_max = 1.4724000
den_err = 4.0135781e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4726377
Pold_max = 1.4724378
den_err = 3.6702136e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4726596
Pold_max = 1.4724730
den_err = 3.3567408e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4726801
Pold_max = 1.4725060
den_err = 3.0736018e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4726992
Pold_max = 1.4725367
den_err = 2.8686276e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4727171
Pold_max = 1.4725654
den_err = 2.6771473e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4727337
Pold_max = 1.4725922
den_err = 2.4982931e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4727492
Pold_max = 1.4726171
den_err = 2.3312503e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4727637
Pold_max = 1.4726405
den_err = 2.1752549e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4727772
Pold_max = 1.4726622
den_err = 2.0295903e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4727898
Pold_max = 1.4726825
den_err = 1.8935847e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4728015
Pold_max = 1.4727014
den_err = 1.7666086e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4728125
Pold_max = 1.4727191
den_err = 1.6480720e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4728227
Pold_max = 1.4727356
den_err = 1.5374225e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4728322
Pold_max = 1.4727510
den_err = 1.4341427e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4728411
Pold_max = 1.4727653
den_err = 1.3377484e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4728494
Pold_max = 1.4727787
den_err = 1.2477863e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4728571
Pold_max = 1.4727912
den_err = 1.1638322e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4728643
Pold_max = 1.4728028
den_err = 1.0854895e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4728710
Pold_max = 1.4728137
den_err = 1.0123870e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4728772
Pold_max = 1.4728238
den_err = 9.4417787e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7850000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7140000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -514.05786
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3060000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -514.37302
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.2450000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.066
actual force: n=  0 MOL[i].f[n]=  0.110532531864
all forces: n= 

s=  0 force(s,n)=  (0.110532531864-0j)
s=  1 force(s,n)=  (0.105075154921-0j)
actual force: n=  1 MOL[i].f[n]=  0.0669998246115
all forces: n= 

s=  0 force(s,n)=  (0.0669998246115-0j)
s=  1 force(s,n)=  (0.0661886264175-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0638449144948
all forces: n= 

s=  0 force(s,n)=  (-0.0638449144948-0j)
s=  1 force(s,n)=  (-0.0590768168906-0j)
actual force: n=  3 MOL[i].f[n]=  0.00921681647067
all forces: n= 

s=  0 force(s,n)=  (0.00921681647067-0j)
s=  1 force(s,n)=  (0.0118464433864-0j)
actual force: n=  4 MOL[i].f[n]=  0.121621308616
all forces: n= 

s=  0 force(s,n)=  (0.121621308616-0j)
s=  1 force(s,n)=  (0.116583149563-0j)
actual force: n=  5 MOL[i].f[n]=  0.104371089771
all forces: n= 

s=  0 force(s,n)=  (0.104371089771-0j)
s=  1 force(s,n)=  (0.109633670342-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0419875847986
all forces: n= 

s=  0 force(s,n)=  (-0.0419875847986-0j)
s=  1 force(s,n)=  (-0.0738903315388-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0791568943186
all forces: n= 

s=  0 force(s,n)=  (-0.0791568943186-0j)
s=  1 force(s,n)=  (-0.0865816531382-0j)
actual force: n=  8 MOL[i].f[n]=  -0.00490914052141
all forces: n= 

s=  0 force(s,n)=  (-0.00490914052141-0j)
s=  1 force(s,n)=  (0.00556738785432-0j)
actual force: n=  9 MOL[i].f[n]=  0.00288098735166
all forces: n= 

s=  0 force(s,n)=  (0.00288098735166-0j)
s=  1 force(s,n)=  (0.00418447248676-0j)
actual force: n=  10 MOL[i].f[n]=  0.00134766507279
all forces: n= 

s=  0 force(s,n)=  (0.00134766507279-0j)
s=  1 force(s,n)=  (0.00122373420658-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0763510921453
all forces: n= 

s=  0 force(s,n)=  (-0.0763510921453-0j)
s=  1 force(s,n)=  (-0.0854577471057-0j)
actual force: n=  12 MOL[i].f[n]=  -0.276072268071
all forces: n= 

s=  0 force(s,n)=  (-0.276072268071-0j)
s=  1 force(s,n)=  (-0.276677178018-0j)
actual force: n=  13 MOL[i].f[n]=  -0.116587357362
all forces: n= 

s=  0 force(s,n)=  (-0.116587357362-0j)
s=  1 force(s,n)=  (-0.114126262359-0j)
actual force: n=  14 MOL[i].f[n]=  0.102367541537
all forces: n= 

s=  0 force(s,n)=  (0.102367541537-0j)
s=  1 force(s,n)=  (0.102017004329-0j)
actual force: n=  15 MOL[i].f[n]=  0.264267577196
all forces: n= 

s=  0 force(s,n)=  (0.264267577196-0j)
s=  1 force(s,n)=  (0.264454102078-0j)
actual force: n=  16 MOL[i].f[n]=  0.152709222685
all forces: n= 

s=  0 force(s,n)=  (0.152709222685-0j)
s=  1 force(s,n)=  (0.149023075052-0j)
actual force: n=  17 MOL[i].f[n]=  0.0288526241315
all forces: n= 

s=  0 force(s,n)=  (0.0288526241315-0j)
s=  1 force(s,n)=  (0.0261603573102-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0606869749967
all forces: n= 

s=  0 force(s,n)=  (-0.0606869749967-0j)
s=  1 force(s,n)=  (-0.0627413053174-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0725870454855
all forces: n= 

s=  0 force(s,n)=  (-0.0725870454855-0j)
s=  1 force(s,n)=  (-0.0711572152774-0j)
actual force: n=  20 MOL[i].f[n]=  0.0406564814425
all forces: n= 

s=  0 force(s,n)=  (0.0406564814425-0j)
s=  1 force(s,n)=  (0.0400045316419-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0106125199591
all forces: n= 

s=  0 force(s,n)=  (-0.0106125199591-0j)
s=  1 force(s,n)=  (-0.0128650032842-0j)
actual force: n=  22 MOL[i].f[n]=  -0.064877738525
all forces: n= 

s=  0 force(s,n)=  (-0.064877738525-0j)
s=  1 force(s,n)=  (-0.066102511483-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0747433406469
all forces: n= 

s=  0 force(s,n)=  (-0.0747433406469-0j)
s=  1 force(s,n)=  (-0.0741279486117-0j)
actual force: n=  24 MOL[i].f[n]=  0.0396151192711
all forces: n= 

s=  0 force(s,n)=  (0.0396151192711-0j)
s=  1 force(s,n)=  (0.0422753255404-0j)
actual force: n=  25 MOL[i].f[n]=  0.0469856557146
all forces: n= 

s=  0 force(s,n)=  (0.0469856557146-0j)
s=  1 force(s,n)=  (0.0455535791885-0j)
actual force: n=  26 MOL[i].f[n]=  -0.000690346433757
all forces: n= 

s=  0 force(s,n)=  (-0.000690346433757-0j)
s=  1 force(s,n)=  (0.00154246501032-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0281316158246
all forces: n= 

s=  0 force(s,n)=  (-0.0281316158246-0j)
s=  1 force(s,n)=  (-0.027809993997-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0383724317488
all forces: n= 

s=  0 force(s,n)=  (-0.0383724317488-0j)
s=  1 force(s,n)=  (-0.0381973277962-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0429747349744
all forces: n= 

s=  0 force(s,n)=  (-0.0429747349744-0j)
s=  1 force(s,n)=  (-0.0427560758661-0j)
actual force: n=  30 MOL[i].f[n]=  -0.00558487199759
all forces: n= 

s=  0 force(s,n)=  (-0.00558487199759-0j)
s=  1 force(s,n)=  (-0.00564400272589-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00646894931313
all forces: n= 

s=  0 force(s,n)=  (-0.00646894931313-0j)
s=  1 force(s,n)=  (-0.00710311579525-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0133126297685
all forces: n= 

s=  0 force(s,n)=  (-0.0133126297685-0j)
s=  1 force(s,n)=  (-0.0129039550885-0j)
actual force: n=  33 MOL[i].f[n]=  0.00713958960451
all forces: n= 

s=  0 force(s,n)=  (0.00713958960451-0j)
s=  1 force(s,n)=  (0.10458183066-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0381618288984
all forces: n= 

s=  0 force(s,n)=  (-0.0381618288984-0j)
s=  1 force(s,n)=  (-0.0342246828473-0j)
actual force: n=  35 MOL[i].f[n]=  0.0519236097887
all forces: n= 

s=  0 force(s,n)=  (0.0519236097887-0j)
s=  1 force(s,n)=  (0.143702349793-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0139305685418
all forces: n= 

s=  0 force(s,n)=  (-0.0139305685418-0j)
s=  1 force(s,n)=  (-0.0281630383921-0j)
actual force: n=  37 MOL[i].f[n]=  0.0325898840862
all forces: n= 

s=  0 force(s,n)=  (0.0325898840862-0j)
s=  1 force(s,n)=  (0.0269883291591-0j)
actual force: n=  38 MOL[i].f[n]=  -0.015221299455
all forces: n= 

s=  0 force(s,n)=  (-0.015221299455-0j)
s=  1 force(s,n)=  (-0.0153824343876-0j)
actual force: n=  39 MOL[i].f[n]=  -0.121647525647
all forces: n= 

s=  0 force(s,n)=  (-0.121647525647-0j)
s=  1 force(s,n)=  (-0.208046587385-0j)
actual force: n=  40 MOL[i].f[n]=  0.15673249509
all forces: n= 

s=  0 force(s,n)=  (0.15673249509-0j)
s=  1 force(s,n)=  (0.154899130741-0j)
actual force: n=  41 MOL[i].f[n]=  0.00332700678947
all forces: n= 

s=  0 force(s,n)=  (0.00332700678947-0j)
s=  1 force(s,n)=  (-0.0964048376389-0j)
actual force: n=  42 MOL[i].f[n]=  0.0682956656457
all forces: n= 

s=  0 force(s,n)=  (0.0682956656457-0j)
s=  1 force(s,n)=  (0.0831790683158-0j)
actual force: n=  43 MOL[i].f[n]=  -0.155872187667
all forces: n= 

s=  0 force(s,n)=  (-0.155872187667-0j)
s=  1 force(s,n)=  (-0.150391693049-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0122595100628
all forces: n= 

s=  0 force(s,n)=  (-0.0122595100628-0j)
s=  1 force(s,n)=  (-0.0101571935811-0j)
actual force: n=  45 MOL[i].f[n]=  0.21150618293
all forces: n= 

s=  0 force(s,n)=  (0.21150618293-0j)
s=  1 force(s,n)=  (0.208301230936-0j)
actual force: n=  46 MOL[i].f[n]=  0.0339996562377
all forces: n= 

s=  0 force(s,n)=  (0.0339996562377-0j)
s=  1 force(s,n)=  (0.0375611883017-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0734997719374
all forces: n= 

s=  0 force(s,n)=  (-0.0734997719374-0j)
s=  1 force(s,n)=  (-0.0674467448744-0j)
actual force: n=  48 MOL[i].f[n]=  -0.115437870788
all forces: n= 

s=  0 force(s,n)=  (-0.115437870788-0j)
s=  1 force(s,n)=  (-0.0644876035111-0j)
actual force: n=  49 MOL[i].f[n]=  -0.034628295403
all forces: n= 

s=  0 force(s,n)=  (-0.034628295403-0j)
s=  1 force(s,n)=  (-0.0218700807479-0j)
actual force: n=  50 MOL[i].f[n]=  0.0431211714387
all forces: n= 

s=  0 force(s,n)=  (0.0431211714387-0j)
s=  1 force(s,n)=  (-0.0329237807974-0j)
actual force: n=  51 MOL[i].f[n]=  0.0100079197302
all forces: n= 

s=  0 force(s,n)=  (0.0100079197302-0j)
s=  1 force(s,n)=  (0.0702639431852-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0640463498825
all forces: n= 

s=  0 force(s,n)=  (-0.0640463498825-0j)
s=  1 force(s,n)=  (-0.0288640011485-0j)
actual force: n=  53 MOL[i].f[n]=  0.0790186210553
all forces: n= 

s=  0 force(s,n)=  (0.0790186210553-0j)
s=  1 force(s,n)=  (0.0215463416424-0j)
actual force: n=  54 MOL[i].f[n]=  -0.150089388231
all forces: n= 

s=  0 force(s,n)=  (-0.150089388231-0j)
s=  1 force(s,n)=  (-0.190812134539-0j)
actual force: n=  55 MOL[i].f[n]=  0.0166880084614
all forces: n= 

s=  0 force(s,n)=  (0.0166880084614-0j)
s=  1 force(s,n)=  (-0.0135842093727-0j)
actual force: n=  56 MOL[i].f[n]=  -0.122004921071
all forces: n= 

s=  0 force(s,n)=  (-0.122004921071-0j)
s=  1 force(s,n)=  (-0.0667884792332-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0133207388446
all forces: n= 

s=  0 force(s,n)=  (-0.0133207388446-0j)
s=  1 force(s,n)=  (-0.0136845605709-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0144293917708
all forces: n= 

s=  0 force(s,n)=  (-0.0144293917708-0j)
s=  1 force(s,n)=  (-0.00978087296752-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0634441617701
all forces: n= 

s=  0 force(s,n)=  (-0.0634441617701-0j)
s=  1 force(s,n)=  (-0.0640642622309-0j)
actual force: n=  60 MOL[i].f[n]=  0.253374526035
all forces: n= 

s=  0 force(s,n)=  (0.253374526035-0j)
s=  1 force(s,n)=  (0.210479765411-0j)
actual force: n=  61 MOL[i].f[n]=  0.0770394566882
all forces: n= 

s=  0 force(s,n)=  (0.0770394566882-0j)
s=  1 force(s,n)=  (0.0308963172054-0j)
actual force: n=  62 MOL[i].f[n]=  3.65431614799e-05
all forces: n= 

s=  0 force(s,n)=  (3.65431614799e-05-0j)
s=  1 force(s,n)=  (0.0680136896607-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0773044612258
all forces: n= 

s=  0 force(s,n)=  (-0.0773044612258-0j)
s=  1 force(s,n)=  (-0.0776328199374-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0120937623482
all forces: n= 

s=  0 force(s,n)=  (-0.0120937623482-0j)
s=  1 force(s,n)=  (-0.0119645728438-0j)
actual force: n=  65 MOL[i].f[n]=  0.0144231569533
all forces: n= 

s=  0 force(s,n)=  (0.0144231569533-0j)
s=  1 force(s,n)=  (0.0154429777725-0j)
actual force: n=  66 MOL[i].f[n]=  -0.12009211406
all forces: n= 

s=  0 force(s,n)=  (-0.12009211406-0j)
s=  1 force(s,n)=  (-0.117927766796-0j)
actual force: n=  67 MOL[i].f[n]=  0.011624571718
all forces: n= 

s=  0 force(s,n)=  (0.011624571718-0j)
s=  1 force(s,n)=  (0.0340886151723-0j)
actual force: n=  68 MOL[i].f[n]=  0.126723997123
all forces: n= 

s=  0 force(s,n)=  (0.126723997123-0j)
s=  1 force(s,n)=  (0.124171127033-0j)
actual force: n=  69 MOL[i].f[n]=  0.0617927022914
all forces: n= 

s=  0 force(s,n)=  (0.0617927022914-0j)
s=  1 force(s,n)=  (0.0584486810089-0j)
actual force: n=  70 MOL[i].f[n]=  0.000345931881393
all forces: n= 

s=  0 force(s,n)=  (0.000345931881393-0j)
s=  1 force(s,n)=  (0.00383031361391-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0273827429252
all forces: n= 

s=  0 force(s,n)=  (-0.0273827429252-0j)
s=  1 force(s,n)=  (-0.0285451387195-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00895046676342
all forces: n= 

s=  0 force(s,n)=  (-0.00895046676342-0j)
s=  1 force(s,n)=  (-0.00743131838838-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00160198102655
all forces: n= 

s=  0 force(s,n)=  (-0.00160198102655-0j)
s=  1 force(s,n)=  (0.00474548369789-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00429597453362
all forces: n= 

s=  0 force(s,n)=  (-0.00429597453362-0j)
s=  1 force(s,n)=  (-0.00173443730046-0j)
actual force: n=  75 MOL[i].f[n]=  0.00521935135792
all forces: n= 

s=  0 force(s,n)=  (0.00521935135792-0j)
s=  1 force(s,n)=  (0.00472362647244-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0197994671133
all forces: n= 

s=  0 force(s,n)=  (-0.0197994671133-0j)
s=  1 force(s,n)=  (-0.0176333434926-0j)
actual force: n=  77 MOL[i].f[n]=  0.000112737548837
all forces: n= 

s=  0 force(s,n)=  (0.000112737548837-0j)
s=  1 force(s,n)=  (-3.20500636788e-05-0j)
half  4.92243682645 -11.5838781176 0.00921681647067 -113.479946243
end  4.92243682645 -11.4917099528 0.00921681647067 0.1312081077
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.92243682645 -11.4917099528 0.00921681647067
n= 0 D(0,1,n)=  2.76057280829
n= 1 D(0,1,n)=  0.753451783334
n= 2 D(0,1,n)=  7.17387141138
n= 3 D(0,1,n)=  3.39986770855
n= 4 D(0,1,n)=  -1.56481759597
n= 5 D(0,1,n)=  1.08917632486
n= 6 D(0,1,n)=  -7.75918070479
n= 7 D(0,1,n)=  -4.23193361423
n= 8 D(0,1,n)=  8.20123595264
n= 9 D(0,1,n)=  -4.46373218411
n= 10 D(0,1,n)=  5.07652423105
n= 11 D(0,1,n)=  -5.45524433595
n= 12 D(0,1,n)=  2.21469086746
n= 13 D(0,1,n)=  -8.87579013086
n= 14 D(0,1,n)=  4.38838461079
n= 15 D(0,1,n)=  0.863319976912
n= 16 D(0,1,n)=  5.49018327997
n= 17 D(0,1,n)=  -6.60940059224
n= 18 D(0,1,n)=  -1.11744794174
n= 19 D(0,1,n)=  -0.786596963308
n= 20 D(0,1,n)=  -1.14506464747
n= 21 D(0,1,n)=  1.38445865677
n= 22 D(0,1,n)=  3.07298524617
n= 23 D(0,1,n)=  1.37146516386
n= 24 D(0,1,n)=  0.96377494112
n= 25 D(0,1,n)=  0.960102420376
n= 26 D(0,1,n)=  -0.758224240549
n= 27 D(0,1,n)=  -1.55463771126
n= 28 D(0,1,n)=  -0.0724853397068
n= 29 D(0,1,n)=  -1.00009548333
n= 30 D(0,1,n)=  -0.680610728113
n= 31 D(0,1,n)=  -2.11000018127
n= 32 D(0,1,n)=  0.167417302474
n= 33 D(0,1,n)=  0.196518103892
n= 34 D(0,1,n)=  2.34701810577
n= 35 D(0,1,n)=  -1.17894395899
n= 36 D(0,1,n)=  0.316248738394
n= 37 D(0,1,n)=  -0.204954802306
n= 38 D(0,1,n)=  0.0405119779662
n= 39 D(0,1,n)=  3.37313927864
n= 40 D(0,1,n)=  2.06325373959
n= 41 D(0,1,n)=  -4.91924535248
n= 42 D(0,1,n)=  -0.669157419816
n= 43 D(0,1,n)=  -1.51488947892
n= 44 D(0,1,n)=  -0.30166419837
n= 45 D(0,1,n)=  -1.61869848962
n= 46 D(0,1,n)=  -2.60037204237
n= 47 D(0,1,n)=  -3.42220115757
n= 48 D(0,1,n)=  2.55117529145
n= 49 D(0,1,n)=  1.75398012885
n= 50 D(0,1,n)=  -4.51741608494
n= 51 D(0,1,n)=  1.84820963702
n= 52 D(0,1,n)=  -0.955780290058
n= 53 D(0,1,n)=  -0.633444455276
n= 54 D(0,1,n)=  -4.73031875032
n= 55 D(0,1,n)=  1.36900464356
n= 56 D(0,1,n)=  16.2297107277
n= 57 D(0,1,n)=  2.0124057317
n= 58 D(0,1,n)=  1.24424037966
n= 59 D(0,1,n)=  -0.363691914979
n= 60 D(0,1,n)=  -3.73949339125
n= 61 D(0,1,n)=  1.75549973691
n= 62 D(0,1,n)=  1.31134147484
n= 63 D(0,1,n)=  2.71683176446
n= 64 D(0,1,n)=  0.406201171726
n= 65 D(0,1,n)=  0.0731093796803
n= 66 D(0,1,n)=  -3.79580767247
n= 67 D(0,1,n)=  -3.1934142898
n= 68 D(0,1,n)=  -11.9122378639
n= 69 D(0,1,n)=  5.75319472107
n= 70 D(0,1,n)=  -0.504111318132
n= 71 D(0,1,n)=  0.868963583517
n= 72 D(0,1,n)=  -0.0236461508883
n= 73 D(0,1,n)=  -0.0487247104558
n= 74 D(0,1,n)=  0.811917362785
n= 75 D(0,1,n)=  -0.201677081369
n= 76 D(0,1,n)=  0.3714258904
n= 77 D(0,1,n)=  0.489769013558
v=  [-7.9427324545218103e-05, -0.00023998169877687654, -0.00018005342762414208, -0.00052066145753310185, 0.00061884085067074354, 0.00023839622889186812, -0.00076131259860334798, -3.4512400924975271e-05, -0.00030054145069747742, -6.0362678129482258e-05, -0.00026601796261412319, 0.00023350771940666983, -0.00043474243308908224, -0.00080194530076779672, 0.00024057848734618411, 0.00022707768267811812, 0.00057215938491157487, 0.00013817443876590734, -0.00049822095565642797, -0.0014594628802582475, 0.0011313596289862036, -0.001275217968781198, -0.0015857383374987908, 0.00034955956599737613, 0.0020273498776601094, -0.00059131202601653006, 0.0012914902745481507, 0.0012892564457395491, -4.5886315713895701e-05, 0.0012398695003005273, -0.00037678850281418289, -0.00010305244174499917, -0.0011983590952270762, 0.000980120943451186, 7.0007536629326786e-05, -0.00050170404783694757, -0.00095314233655406644, 0.00050022620882753859, -0.00075106809470411784, -0.00046177724193521131, 2.3882542820286851e-05, -0.00011089251099167961, 0.0010550584570899536, 0.0011274038108678292, 0.0026005397397829959, -4.4742582840164179e-05, -0.00035609177872342423, 0.00017297313062596438, -5.9142336802728255e-05, 0.00060025435718820289, -0.00012183520354631972, 0.00093259908027436983, 0.00026118142764844002, -0.00017501984393668456, 0.00042314796491282615, 0.00013764139587493565, -0.0010135797325352385, -0.0023925030017954373, 0.00081159635376715298, 0.00076132627681019119, 0.00039097895305222627, -0.00068085939325438611, 0.00050205896425375421, -0.0022403552762532862, 0.0016919909457014275, 0.00011436834225631975, -0.00030435173094063767, -7.6514277325724633e-05, 0.00034140774715419372, 0.0004197194499648876, 0.00063967860499680447, 0.00048572360769488841, -5.0793315394087149e-05, -0.00038205616426662757, 0.00039850565927676524, -0.00074052938845401632, 0.0012597261929947687, 0.0011830440357789207]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999681
Pold_max = 1.9996993
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9996993
den_err = 1.9994923
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999901
Pold_max = 1.9999681
den_err = 1.9999110
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999997
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999935
Pold_max = 1.9999901
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999953
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999936
Pold_max = 1.9999935
den_err = 1.9999953
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999848
Pold_max = 1.9999998
den_err = 0.39999906
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998941
Pold_max = 1.6008435
den_err = 0.31999516
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9226693
Pold_max = 1.4900467
den_err = 0.25597798
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5378844
Pold_max = 1.4232747
den_err = 0.18863041
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5166315
Pold_max = 1.3795778
den_err = 0.12597172
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5018410
Pold_max = 1.3322668
den_err = 0.10167143
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4915560
Pold_max = 1.3471204
den_err = 0.081872210
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4844027
Pold_max = 1.3715476
den_err = 0.065848633
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4794321
Pold_max = 1.3893121
den_err = 0.052922722
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4759917
Pold_max = 1.4022592
den_err = 0.042514350
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4736316
Pold_max = 1.4117035
den_err = 0.034142289
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4720389
Pold_max = 1.4188579
den_err = 0.027412860
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4709944
Pold_max = 1.4298127
den_err = 0.022006313
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4703428
Pold_max = 1.4382579
den_err = 0.017664004
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4699731
Pold_max = 1.4448052
den_err = 0.014177238
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4698053
Pold_max = 1.4499127
den_err = 0.011377902
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4697815
Pold_max = 1.4539248
den_err = 0.0091307202
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4698593
Pold_max = 1.4571009
den_err = 0.0073269235
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4700077
Pold_max = 1.4596370
den_err = 0.0058791052
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4702040
Pold_max = 1.4616815
den_err = 0.0047170530
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4704314
Pold_max = 1.4633467
den_err = 0.0037843835
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4706777
Pold_max = 1.4647182
den_err = 0.0030358281
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4709339
Pold_max = 1.4658608
den_err = 0.0024862973
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4711934
Pold_max = 1.4668242
den_err = 0.0020824998
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4714514
Pold_max = 1.4676461
den_err = 0.0017437152
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4717046
Pold_max = 1.4683556
den_err = 0.0014595819
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4719508
Pold_max = 1.4689747
den_err = 0.0012424815
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4721881
Pold_max = 1.4695207
den_err = 0.0010724571
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4724158
Pold_max = 1.4700067
den_err = 0.00095005651
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4726331
Pold_max = 1.4704430
den_err = 0.00085123623
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4728398
Pold_max = 1.4708376
den_err = 0.00076376757
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4730358
Pold_max = 1.4711967
den_err = 0.00068622560
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4732212
Pold_max = 1.4715253
den_err = 0.00061737072
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4733962
Pold_max = 1.4718274
den_err = 0.00055612651
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4735613
Pold_max = 1.4721062
den_err = 0.00050155921
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4737166
Pold_max = 1.4723642
den_err = 0.00045285899
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4738627
Pold_max = 1.4726036
den_err = 0.00040932329
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4739999
Pold_max = 1.4728262
den_err = 0.00037034216
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4741288
Pold_max = 1.4730335
den_err = 0.00033538539
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4742496
Pold_max = 1.4732268
den_err = 0.00030399147
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4743630
Pold_max = 1.4734072
den_err = 0.00027575797
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4744691
Pold_max = 1.4735757
den_err = 0.00025033331
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4745686
Pold_max = 1.4737331
den_err = 0.00022740975
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4746618
Pold_max = 1.4738803
den_err = 0.00020671732
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4747489
Pold_max = 1.4740180
den_err = 0.00018801871
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4748305
Pold_max = 1.4741467
den_err = 0.00017110481
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4749069
Pold_max = 1.4742672
den_err = 0.00015579101
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4749783
Pold_max = 1.4743799
den_err = 0.00014191395
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4750451
Pold_max = 1.4744853
den_err = 0.00012932877
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4751075
Pold_max = 1.4745839
den_err = 0.00011790677
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4751659
Pold_max = 1.4746761
den_err = 0.00010753334
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4752205
Pold_max = 1.4747624
den_err = 9.8106286e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4752716
Pold_max = 1.4748431
den_err = 8.9534272e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4753193
Pold_max = 1.4749186
den_err = 8.1735548e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4753638
Pold_max = 1.4749892
den_err = 7.4636824e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4754055
Pold_max = 1.4750552
den_err = 6.8172296e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4754444
Pold_max = 1.4751169
den_err = 6.2282796e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4754808
Pold_max = 1.4751746
den_err = 5.6915056e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4755147
Pold_max = 1.4752286
den_err = 5.2021059e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4755465
Pold_max = 1.4752790
den_err = 4.7557475e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4755761
Pold_max = 1.4753262
den_err = 4.4063860e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4756038
Pold_max = 1.4753702
den_err = 4.1181738e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4756297
Pold_max = 1.4754114
den_err = 3.8485425e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4756539
Pold_max = 1.4754499
den_err = 3.5963241e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4756765
Pold_max = 1.4754859
den_err = 3.3604210e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4756975
Pold_max = 1.4755195
den_err = 3.1398022e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4757172
Pold_max = 1.4755509
den_err = 2.9334989e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4757356
Pold_max = 1.4755802
den_err = 2.7406017e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4757528
Pold_max = 1.4756076
den_err = 2.5602565e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4757688
Pold_max = 1.4756332
den_err = 2.3916617e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4757838
Pold_max = 1.4756571
den_err = 2.2340650e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4757978
Pold_max = 1.4756795
den_err = 2.0867609e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4758108
Pold_max = 1.4757003
den_err = 1.9490877e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4758230
Pold_max = 1.4757198
den_err = 1.8204247e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4758344
Pold_max = 1.4757380
den_err = 1.7001906e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4758451
Pold_max = 1.4757550
den_err = 1.5878402e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4758550
Pold_max = 1.4757709
den_err = 1.4828629e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4758642
Pold_max = 1.4757857
den_err = 1.3847805e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4758729
Pold_max = 1.4757996
den_err = 1.2931450e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4758810
Pold_max = 1.4758125
den_err = 1.2075370e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4758885
Pold_max = 1.4758246
den_err = 1.1275639e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4758956
Pold_max = 1.4758359
den_err = 1.0528582e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4759021
Pold_max = 1.4758464
den_err = 9.8307604e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8340000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7430000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -514.10207
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3540000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -514.41394
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3080000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.239
actual force: n=  0 MOL[i].f[n]=  0.0962699164457
all forces: n= 

s=  0 force(s,n)=  (0.0962699164457-0j)
s=  1 force(s,n)=  (0.0899556934417-0j)
actual force: n=  1 MOL[i].f[n]=  0.0701268309165
all forces: n= 

s=  0 force(s,n)=  (0.0701268309165-0j)
s=  1 force(s,n)=  (0.0691571003831-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0389424229968
all forces: n= 

s=  0 force(s,n)=  (-0.0389424229968-0j)
s=  1 force(s,n)=  (-0.0343955290906-0j)
actual force: n=  3 MOL[i].f[n]=  0.00348799017436
all forces: n= 

s=  0 force(s,n)=  (0.00348799017436-0j)
s=  1 force(s,n)=  (0.00704108941444-0j)
actual force: n=  4 MOL[i].f[n]=  0.102119035341
all forces: n= 

s=  0 force(s,n)=  (0.102119035341-0j)
s=  1 force(s,n)=  (0.0973589572014-0j)
actual force: n=  5 MOL[i].f[n]=  0.082084174878
all forces: n= 

s=  0 force(s,n)=  (0.082084174878-0j)
s=  1 force(s,n)=  (0.0866884123142-0j)
actual force: n=  6 MOL[i].f[n]=  -0.00594369093264
all forces: n= 

s=  0 force(s,n)=  (-0.00594369093264-0j)
s=  1 force(s,n)=  (-0.0397854557794-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0668367381694
all forces: n= 

s=  0 force(s,n)=  (-0.0668367381694-0j)
s=  1 force(s,n)=  (-0.0755464749145-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0157252500703
all forces: n= 

s=  0 force(s,n)=  (-0.0157252500703-0j)
s=  1 force(s,n)=  (-0.00505597890703-0j)
actual force: n=  9 MOL[i].f[n]=  0.0143119890581
all forces: n= 

s=  0 force(s,n)=  (0.0143119890581-0j)
s=  1 force(s,n)=  (0.0163302974952-0j)
actual force: n=  10 MOL[i].f[n]=  0.00218285556842
all forces: n= 

s=  0 force(s,n)=  (0.00218285556842-0j)
s=  1 force(s,n)=  (0.00324080705142-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0839314194702
all forces: n= 

s=  0 force(s,n)=  (-0.0839314194702-0j)
s=  1 force(s,n)=  (-0.0922769689348-0j)
actual force: n=  12 MOL[i].f[n]=  -0.236835299568
all forces: n= 

s=  0 force(s,n)=  (-0.236835299568-0j)
s=  1 force(s,n)=  (-0.237863048109-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0880722572298
all forces: n= 

s=  0 force(s,n)=  (-0.0880722572298-0j)
s=  1 force(s,n)=  (-0.085946526836-0j)
actual force: n=  14 MOL[i].f[n]=  0.12961657609
all forces: n= 

s=  0 force(s,n)=  (0.12961657609-0j)
s=  1 force(s,n)=  (0.129946353057-0j)
actual force: n=  15 MOL[i].f[n]=  0.230593886577
all forces: n= 

s=  0 force(s,n)=  (0.230593886577-0j)
s=  1 force(s,n)=  (0.231234992453-0j)
actual force: n=  16 MOL[i].f[n]=  0.129641222096
all forces: n= 

s=  0 force(s,n)=  (0.129641222096-0j)
s=  1 force(s,n)=  (0.126586678613-0j)
actual force: n=  17 MOL[i].f[n]=  0.00986759484089
all forces: n= 

s=  0 force(s,n)=  (0.00986759484089-0j)
s=  1 force(s,n)=  (0.00771634608247-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0507472426351
all forces: n= 

s=  0 force(s,n)=  (-0.0507472426351-0j)
s=  1 force(s,n)=  (-0.0527585450832-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0635810473821
all forces: n= 

s=  0 force(s,n)=  (-0.0635810473821-0j)
s=  1 force(s,n)=  (-0.0623358321285-0j)
actual force: n=  20 MOL[i].f[n]=  0.0370369838005
all forces: n= 

s=  0 force(s,n)=  (0.0370369838005-0j)
s=  1 force(s,n)=  (0.0365280153326-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00710775205757
all forces: n= 

s=  0 force(s,n)=  (-0.00710775205757-0j)
s=  1 force(s,n)=  (-0.00939638498858-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0543116808909
all forces: n= 

s=  0 force(s,n)=  (-0.0543116808909-0j)
s=  1 force(s,n)=  (-0.0555224366055-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0666188636854
all forces: n= 

s=  0 force(s,n)=  (-0.0666188636854-0j)
s=  1 force(s,n)=  (-0.0660364827593-0j)
actual force: n=  24 MOL[i].f[n]=  0.0239624151133
all forces: n= 

s=  0 force(s,n)=  (0.0239624151133-0j)
s=  1 force(s,n)=  (0.0266102127577-0j)
actual force: n=  25 MOL[i].f[n]=  0.0366424315095
all forces: n= 

s=  0 force(s,n)=  (0.0366424315095-0j)
s=  1 force(s,n)=  (0.0354245422148-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0020128704262
all forces: n= 

s=  0 force(s,n)=  (-0.0020128704262-0j)
s=  1 force(s,n)=  (0.000262374444497-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0327140996395
all forces: n= 

s=  0 force(s,n)=  (-0.0327140996395-0j)
s=  1 force(s,n)=  (-0.0323843613575-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0514200920217
all forces: n= 

s=  0 force(s,n)=  (-0.0514200920217-0j)
s=  1 force(s,n)=  (-0.0512282505923-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0653743111835
all forces: n= 

s=  0 force(s,n)=  (-0.0653743111835-0j)
s=  1 force(s,n)=  (-0.0651504081322-0j)
actual force: n=  30 MOL[i].f[n]=  -0.00981496650293
all forces: n= 

s=  0 force(s,n)=  (-0.00981496650293-0j)
s=  1 force(s,n)=  (-0.00991272998492-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00567385750496
all forces: n= 

s=  0 force(s,n)=  (-0.00567385750496-0j)
s=  1 force(s,n)=  (-0.00626241152542-0j)
actual force: n=  32 MOL[i].f[n]=  -0.00805175083258
all forces: n= 

s=  0 force(s,n)=  (-0.00805175083258-0j)
s=  1 force(s,n)=  (-0.00763338638823-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0351532597638
all forces: n= 

s=  0 force(s,n)=  (-0.0351532597638-0j)
s=  1 force(s,n)=  (0.0621107711404-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0183885137463
all forces: n= 

s=  0 force(s,n)=  (-0.0183885137463-0j)
s=  1 force(s,n)=  (-0.0144891425651-0j)
actual force: n=  35 MOL[i].f[n]=  0.0763500979509
all forces: n= 

s=  0 force(s,n)=  (0.0763500979509-0j)
s=  1 force(s,n)=  (0.167544760905-0j)
actual force: n=  36 MOL[i].f[n]=  0.00494041486881
all forces: n= 

s=  0 force(s,n)=  (0.00494041486881-0j)
s=  1 force(s,n)=  (-0.00871020838078-0j)
actual force: n=  37 MOL[i].f[n]=  0.0106980426864
all forces: n= 

s=  0 force(s,n)=  (0.0106980426864-0j)
s=  1 force(s,n)=  (0.00526977942514-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0184154452899
all forces: n= 

s=  0 force(s,n)=  (-0.0184154452899-0j)
s=  1 force(s,n)=  (-0.0185876271468-0j)
actual force: n=  39 MOL[i].f[n]=  -0.130143211411
all forces: n= 

s=  0 force(s,n)=  (-0.130143211411-0j)
s=  1 force(s,n)=  (-0.216207925181-0j)
actual force: n=  40 MOL[i].f[n]=  0.178099870554
all forces: n= 

s=  0 force(s,n)=  (0.178099870554-0j)
s=  1 force(s,n)=  (0.176011274301-0j)
actual force: n=  41 MOL[i].f[n]=  0.00656514401985
all forces: n= 

s=  0 force(s,n)=  (0.00656514401985-0j)
s=  1 force(s,n)=  (-0.0944588550745-0j)
actual force: n=  42 MOL[i].f[n]=  0.0809481284418
all forces: n= 

s=  0 force(s,n)=  (0.0809481284418-0j)
s=  1 force(s,n)=  (0.095915845793-0j)
actual force: n=  43 MOL[i].f[n]=  -0.17572819997
all forces: n= 

s=  0 force(s,n)=  (-0.17572819997-0j)
s=  1 force(s,n)=  (-0.170187964156-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0157701268946
all forces: n= 

s=  0 force(s,n)=  (-0.0157701268946-0j)
s=  1 force(s,n)=  (-0.012811875745-0j)
actual force: n=  45 MOL[i].f[n]=  0.21528838296
all forces: n= 

s=  0 force(s,n)=  (0.21528838296-0j)
s=  1 force(s,n)=  (0.209923056849-0j)
actual force: n=  46 MOL[i].f[n]=  0.038159637891
all forces: n= 

s=  0 force(s,n)=  (0.038159637891-0j)
s=  1 force(s,n)=  (0.0405629674953-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0686403567711
all forces: n= 

s=  0 force(s,n)=  (-0.0686403567711-0j)
s=  1 force(s,n)=  (-0.0653417805271-0j)
actual force: n=  48 MOL[i].f[n]=  -0.112939637862
all forces: n= 

s=  0 force(s,n)=  (-0.112939637862-0j)
s=  1 force(s,n)=  (-0.0594617296189-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0354058229523
all forces: n= 

s=  0 force(s,n)=  (-0.0354058229523-0j)
s=  1 force(s,n)=  (-0.0210674308902-0j)
actual force: n=  50 MOL[i].f[n]=  0.0226729293068
all forces: n= 

s=  0 force(s,n)=  (0.0226729293068-0j)
s=  1 force(s,n)=  (-0.053950713728-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0385717451514
all forces: n= 

s=  0 force(s,n)=  (-0.0385717451514-0j)
s=  1 force(s,n)=  (0.0229606072679-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0724889303072
all forces: n= 

s=  0 force(s,n)=  (-0.0724889303072-0j)
s=  1 force(s,n)=  (-0.0371310138183-0j)
actual force: n=  53 MOL[i].f[n]=  0.0852061658627
all forces: n= 

s=  0 force(s,n)=  (0.0852061658627-0j)
s=  1 force(s,n)=  (0.0293523946164-0j)
actual force: n=  54 MOL[i].f[n]=  -0.153429523903
all forces: n= 

s=  0 force(s,n)=  (-0.153429523903-0j)
s=  1 force(s,n)=  (-0.194702220141-0j)
actual force: n=  55 MOL[i].f[n]=  0.02526269856
all forces: n= 

s=  0 force(s,n)=  (0.02526269856-0j)
s=  1 force(s,n)=  (-0.00526246533935-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0773959701493
all forces: n= 

s=  0 force(s,n)=  (-0.0773959701493-0j)
s=  1 force(s,n)=  (-0.0196991336899-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00852725483293
all forces: n= 

s=  0 force(s,n)=  (-0.00852725483293-0j)
s=  1 force(s,n)=  (-0.00877010260659-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0137488526159
all forces: n= 

s=  0 force(s,n)=  (-0.0137488526159-0j)
s=  1 force(s,n)=  (-0.00949918664322-0j)
actual force: n=  59 MOL[i].f[n]=  -0.059975476652
all forces: n= 

s=  0 force(s,n)=  (-0.059975476652-0j)
s=  1 force(s,n)=  (-0.0605310701169-0j)
actual force: n=  60 MOL[i].f[n]=  0.232838058161
all forces: n= 

s=  0 force(s,n)=  (0.232838058161-0j)
s=  1 force(s,n)=  (0.19176548966-0j)
actual force: n=  61 MOL[i].f[n]=  0.0844593004571
all forces: n= 

s=  0 force(s,n)=  (0.0844593004571-0j)
s=  1 force(s,n)=  (0.0365906137743-0j)
actual force: n=  62 MOL[i].f[n]=  -0.021189956864
all forces: n= 

s=  0 force(s,n)=  (-0.021189956864-0j)
s=  1 force(s,n)=  (0.0472115617586-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0426359449688
all forces: n= 

s=  0 force(s,n)=  (-0.0426359449688-0j)
s=  1 force(s,n)=  (-0.0433052788891-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00964732640953
all forces: n= 

s=  0 force(s,n)=  (-0.00964732640953-0j)
s=  1 force(s,n)=  (-0.00881817153103-0j)
actual force: n=  65 MOL[i].f[n]=  0.0150765619867
all forces: n= 

s=  0 force(s,n)=  (0.0150765619867-0j)
s=  1 force(s,n)=  (0.0160889684841-0j)
actual force: n=  66 MOL[i].f[n]=  -0.108571257459
all forces: n= 

s=  0 force(s,n)=  (-0.108571257459-0j)
s=  1 force(s,n)=  (-0.10863219718-0j)
actual force: n=  67 MOL[i].f[n]=  0.00615190441209
all forces: n= 

s=  0 force(s,n)=  (0.00615190441209-0j)
s=  1 force(s,n)=  (0.0293323150093-0j)
actual force: n=  68 MOL[i].f[n]=  0.122725653839
all forces: n= 

s=  0 force(s,n)=  (0.122725653839-0j)
s=  1 force(s,n)=  (0.11837411174-0j)
actual force: n=  69 MOL[i].f[n]=  0.0611016245885
all forces: n= 

s=  0 force(s,n)=  (0.0611016245885-0j)
s=  1 force(s,n)=  (0.0577471110505-0j)
actual force: n=  70 MOL[i].f[n]=  -0.000244480444061
all forces: n= 

s=  0 force(s,n)=  (-0.000244480444061-0j)
s=  1 force(s,n)=  (0.00324007257537-0j)
actual force: n=  71 MOL[i].f[n]=  -0.030008616447
all forces: n= 

s=  0 force(s,n)=  (-0.030008616447-0j)
s=  1 force(s,n)=  (-0.0310151901827-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00735373059155
all forces: n= 

s=  0 force(s,n)=  (-0.00735373059155-0j)
s=  1 force(s,n)=  (-0.00591763605226-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00153010956265
all forces: n= 

s=  0 force(s,n)=  (-0.00153010956265-0j)
s=  1 force(s,n)=  (0.00483527119772-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0021337097879
all forces: n= 

s=  0 force(s,n)=  (-0.0021337097879-0j)
s=  1 force(s,n)=  (0.000425666921879-0j)
actual force: n=  75 MOL[i].f[n]=  0.0167458108901
all forces: n= 

s=  0 force(s,n)=  (0.0167458108901-0j)
s=  1 force(s,n)=  (0.0162126560297-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0264659207856
all forces: n= 

s=  0 force(s,n)=  (-0.0264659207856-0j)
s=  1 force(s,n)=  (-0.0243130716962-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0130153350542
all forces: n= 

s=  0 force(s,n)=  (-0.0130153350542-0j)
s=  1 force(s,n)=  (-0.0131939652337-0j)
half  4.9120235973 -11.3995417881 0.00348799017436 -113.492792133
end  4.9120235973 -11.3646618864 0.00348799017436 0.143906197239
Hopping probability matrix = 

     0.47177838     0.52822162
     0.39323748     0.60676252
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.9120235973 -11.3646618864 0.00348799017436
n= 0 D(0,1,n)=  -0.895178183128
n= 1 D(0,1,n)=  -2.26938376616
n= 2 D(0,1,n)=  -3.69005607198
n= 3 D(0,1,n)=  -2.15566053799
n= 4 D(0,1,n)=  0.115249962593
n= 5 D(0,1,n)=  1.52167742006
n= 6 D(0,1,n)=  12.4122150085
n= 7 D(0,1,n)=  2.94803100275
n= 8 D(0,1,n)=  -7.08521736293
n= 9 D(0,1,n)=  -0.413987850721
n= 10 D(0,1,n)=  -4.6496087333
n= 11 D(0,1,n)=  4.13966742153
n= 12 D(0,1,n)=  -6.18688374446
n= 13 D(0,1,n)=  4.10509272692
n= 14 D(0,1,n)=  -1.81973496064
n= 15 D(0,1,n)=  3.8378574823
n= 16 D(0,1,n)=  0.0217757835639
n= 17 D(0,1,n)=  1.39342391425
n= 18 D(0,1,n)=  -0.0115624123955
n= 19 D(0,1,n)=  0.504074250925
n= 20 D(0,1,n)=  0.500846669422
n= 21 D(0,1,n)=  -0.22125352299
n= 22 D(0,1,n)=  -1.85909573047
n= 23 D(0,1,n)=  -0.724236163818
n= 24 D(0,1,n)=  0.275595484824
n= 25 D(0,1,n)=  0.365557391101
n= 26 D(0,1,n)=  0.160737694016
n= 27 D(0,1,n)=  1.81301416811
n= 28 D(0,1,n)=  0.906524692717
n= 29 D(0,1,n)=  1.51332269714
n= 30 D(0,1,n)=  1.55032570466
n= 31 D(0,1,n)=  0.626248476092
n= 32 D(0,1,n)=  -0.732428769922
n= 33 D(0,1,n)=  -3.92782171658
n= 34 D(0,1,n)=  -3.29558286306
n= 35 D(0,1,n)=  3.36725841459
n= 36 D(0,1,n)=  -3.12312882347
n= 37 D(0,1,n)=  2.79816011928
n= 38 D(0,1,n)=  0.746925735181
n= 39 D(0,1,n)=  -5.15138829311
n= 40 D(0,1,n)=  -1.09776346782
n= 41 D(0,1,n)=  2.88653140187
n= 42 D(0,1,n)=  0.682276246116
n= 43 D(0,1,n)=  0.739653264666
n= 44 D(0,1,n)=  0.998304509763
n= 45 D(0,1,n)=  3.16477188229
n= 46 D(0,1,n)=  -0.349451432254
n= 47 D(0,1,n)=  -1.37862810872
n= 48 D(0,1,n)=  0.88390790111
n= 49 D(0,1,n)=  1.24224173519
n= 50 D(0,1,n)=  -1.96097917067
n= 51 D(0,1,n)=  -0.75962544323
n= 52 D(0,1,n)=  -1.05638119695
n= 53 D(0,1,n)=  -2.42635040913
n= 54 D(0,1,n)=  -5.33952159388
n= 55 D(0,1,n)=  4.48535480102
n= 56 D(0,1,n)=  7.41233935655
n= 57 D(0,1,n)=  0.264839990861
n= 58 D(0,1,n)=  -1.26271057372
n= 59 D(0,1,n)=  -2.20787913856
n= 60 D(0,1,n)=  8.22891821615
n= 61 D(0,1,n)=  -0.896261597268
n= 62 D(0,1,n)=  2.21091693377
n= 63 D(0,1,n)=  -2.62541586559
n= 64 D(0,1,n)=  -0.742584959888
n= 65 D(0,1,n)=  -0.0309358358962
n= 66 D(0,1,n)=  -6.23055016491
n= 67 D(0,1,n)=  -2.65311983205
n= 68 D(0,1,n)=  -4.48246352281
n= 69 D(0,1,n)=  3.80973757949
n= 70 D(0,1,n)=  1.22182203814
n= 71 D(0,1,n)=  0.0272507302543
n= 72 D(0,1,n)=  0.257646278012
n= 73 D(0,1,n)=  0.0408481059003
n= 74 D(0,1,n)=  -0.597512098788
n= 75 D(0,1,n)=  -0.139127789925
n= 76 D(0,1,n)=  0.0113098020771
n= 77 D(0,1,n)=  0.257218715488
v=  [8.5131136666623739e-06, -0.0001759223906472314, -0.00021562646923264819, -0.00051747525569833489, 0.00071212432955226185, 0.0003133783061133061, -0.00076674202873593957, -9.5566282140189534e-05, -0.00031490611863562324, -4.728899285037319e-05, -0.00026402397235914665, 0.00015683822512995552, -0.00065108623805966871, -0.00088239735870087981, 0.00035898036117848432, 0.00043772009500434278, 0.00069058377232531875, 0.00014718826828236881, -0.0010506079265329971, -0.0021515466338741743, 0.0015345095585120861, -0.0013525863029989916, -0.0021769244459985326, -0.00037559101172070377, 0.0022881822936099637, -0.00019245682332846273, 0.0012695800516520539, 0.00093316138586131529, -0.00060559729505338855, 0.00052826595589747596, -0.00048362503883633059, -0.00016481274235653537, -0.0012860029162844212, 0.0009525850138728543, 5.5603614405029928e-05, -0.00044189818816421688, -0.00089936560578896538, 0.0006166750853966121, -0.00095152139054484558, -0.00056371983071917256, 0.00016339010275735492, -0.00010574996248787711, 0.001936183995075, -0.00078540884729015061, 0.002428880903296537, 0.00015191859064403909, -0.0003212337939859308, 0.00011027168373232163, -0.00016231019662567165, 0.00056791192145507071, -0.00010112398437834174, 0.0008973646446745222, 0.00019496439399887779, -9.7185897040623679e-05, 0.00028299349023566792, 0.00016071831194390548, -0.0010842792384874206, -0.0024853227142067258, 0.00066193921664677361, 0.00010848939042176933, 0.00060367136645662629, -0.00060370769137818039, 0.00048270240759395853, -0.0027044502549918603, 0.0015869791827818681, 0.00027847768051014266, -0.00040352917193814332, -7.0894648787434491e-05, 0.00045351491600732248, 0.0010848145284262538, 0.00063701741977922194, 0.00015907790482286408, -0.00013083914163376797, -0.00039871150439019313, 0.00037528009222588445, -0.00055825016948326395, 0.00097164295822001017, 0.0010413712840743703]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999696
Pold_max = 1.9997068
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9997068
den_err = 1.9995033
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999902
Pold_max = 1.9999696
den_err = 1.9999075
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999997
den_err = 1.9999953
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999935
Pold_max = 1.9999902
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999951
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999935
Pold_max = 1.9999935
den_err = 1.9999951
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999847
Pold_max = 1.9999998
den_err = 0.39999902
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998899
Pold_max = 1.6008812
den_err = 0.31999512
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9195745
Pold_max = 1.4921207
den_err = 0.25597715
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5404590
Pold_max = 1.4280853
den_err = 0.18816419
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5185639
Pold_max = 1.3836440
den_err = 0.12540709
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5034382
Pold_max = 1.3355633
den_err = 0.10122183
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4929758
Pold_max = 1.3465116
den_err = 0.081511402
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4857342
Pold_max = 1.3703321
den_err = 0.065557374
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4807274
Pold_max = 1.3875311
den_err = 0.052686541
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4772818
Pold_max = 1.3999675
den_err = 0.042322129
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4749347
Pold_max = 1.4089593
den_err = 0.033985358
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4733654
Pold_max = 1.4193769
den_err = 0.027284382
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4723500
Pold_max = 1.4304885
den_err = 0.021900855
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4717302
Pold_max = 1.4390638
den_err = 0.017577221
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4713931
Pold_max = 1.4457211
den_err = 0.014105644
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4712578
Pold_max = 1.4509229
den_err = 0.011318690
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4712656
Pold_max = 1.4550169
den_err = 0.0090816213
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4713737
Pold_max = 1.4582651
den_err = 0.0072861030
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4715510
Pold_max = 1.4608652
den_err = 0.0058450754
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4717747
Pold_max = 1.4629669
den_err = 0.0046886055
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4720281
Pold_max = 1.4646837
den_err = 0.0037605353
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4722988
Pold_max = 1.4661019
den_err = 0.0030228097
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4725780
Pold_max = 1.4672872
den_err = 0.0025337725
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4728592
Pold_max = 1.4682895
den_err = 0.0021231508
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4731377
Pold_max = 1.4691472
den_err = 0.0017785251
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4734103
Pold_max = 1.4698896
den_err = 0.0014893958
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4736746
Pold_max = 1.4705392
den_err = 0.0012469011
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4739292
Pold_max = 1.4711134
den_err = 0.0010531008
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4741731
Pold_max = 1.4716257
den_err = 0.00093704614
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4744058
Pold_max = 1.4720864
den_err = 0.00083877439
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4746270
Pold_max = 1.4725037
den_err = 0.00075191910
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4748368
Pold_max = 1.4728841
den_err = 0.00067502806
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4750352
Pold_max = 1.4732327
den_err = 0.00060684083
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4752226
Pold_max = 1.4735535
den_err = 0.00054626538
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4753993
Pold_max = 1.4738499
den_err = 0.00049235641
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4755657
Pold_max = 1.4741244
den_err = 0.00044429579
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4757223
Pold_max = 1.4743794
den_err = 0.00040137518
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4758695
Pold_max = 1.4746167
den_err = 0.00036298077
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4760078
Pold_max = 1.4748378
den_err = 0.00032858005
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4761376
Pold_max = 1.4750441
den_err = 0.00029771028
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4762594
Pold_max = 1.4752369
den_err = 0.00026996871
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4763736
Pold_max = 1.4754170
den_err = 0.00024500406
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4764807
Pold_max = 1.4755855
den_err = 0.00022250934
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4765811
Pold_max = 1.4757431
den_err = 0.00020221566
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4766751
Pold_max = 1.4758906
den_err = 0.00018388699
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4767632
Pold_max = 1.4760287
den_err = 0.00016731568
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4768458
Pold_max = 1.4761580
den_err = 0.00015231861
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4769230
Pold_max = 1.4762790
den_err = 0.00013873396
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4769954
Pold_max = 1.4763924
den_err = 0.00012641841
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4770631
Pold_max = 1.4764985
den_err = 0.00011524475
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4771265
Pold_max = 1.4765979
den_err = 0.00010509985
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4771858
Pold_max = 1.4766909
den_err = 9.5882904e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4772413
Pold_max = 1.4767780
den_err = 8.7503912e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4772932
Pold_max = 1.4768596
den_err = 7.9882388e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4773418
Pold_max = 1.4769359
den_err = 7.2946232e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4773873
Pold_max = 1.4770074
den_err = 6.6887188e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4774298
Pold_max = 1.4770743
den_err = 6.2602214e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4774696
Pold_max = 1.4771369
den_err = 5.8587655e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4775068
Pold_max = 1.4771955
den_err = 5.4826784e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4775416
Pold_max = 1.4772503
den_err = 5.1303911e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4775742
Pold_max = 1.4773016
den_err = 4.8004305e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4776046
Pold_max = 1.4773496
den_err = 4.4914128e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4776331
Pold_max = 1.4773945
den_err = 4.2020382e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4776597
Pold_max = 1.4774365
den_err = 3.9310846e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4776846
Pold_max = 1.4774758
den_err = 3.6774039e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4777079
Pold_max = 1.4775126
den_err = 3.4399171e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4777297
Pold_max = 1.4775470
den_err = 3.2176101e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4777500
Pold_max = 1.4775792
den_err = 3.0095305e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4777691
Pold_max = 1.4776093
den_err = 2.8147834e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4777869
Pold_max = 1.4776374
den_err = 2.6325285e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4778035
Pold_max = 1.4776638
den_err = 2.4619771e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4778191
Pold_max = 1.4776884
den_err = 2.3023884e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4778336
Pold_max = 1.4777114
den_err = 2.1530676e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4778472
Pold_max = 1.4777329
den_err = 2.0133626e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4778599
Pold_max = 1.4777531
den_err = 1.8826617e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4778718
Pold_max = 1.4777719
den_err = 1.7603914e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4778829
Pold_max = 1.4777895
den_err = 1.6460137e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4778933
Pold_max = 1.4778060
den_err = 1.5390244e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4779030
Pold_max = 1.4778213
den_err = 1.4389508e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4779121
Pold_max = 1.4778357
den_err = 1.3453500e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4779206
Pold_max = 1.4778492
den_err = 1.2578071e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4779285
Pold_max = 1.4778618
den_err = 1.1759330e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4779359
Pold_max = 1.4778735
den_err = 1.0993637e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4779428
Pold_max = 1.4778845
den_err = 1.0277579e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4779493
Pold_max = 1.4778948
den_err = 9.6079613e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.0220000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1040000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -514.07065
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7300000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -514.37943
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7610000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.633
actual force: n=  0 MOL[i].f[n]=  0.0723875261637
all forces: n= 

s=  0 force(s,n)=  (0.0723875261637-0j)
s=  1 force(s,n)=  (0.0656936534803-0j)
actual force: n=  1 MOL[i].f[n]=  0.0663651927615
all forces: n= 

s=  0 force(s,n)=  (0.0663651927615-0j)
s=  1 force(s,n)=  (0.0653760490963-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0101520440296
all forces: n= 

s=  0 force(s,n)=  (-0.0101520440296-0j)
s=  1 force(s,n)=  (-0.00574148368456-0j)
actual force: n=  3 MOL[i].f[n]=  -0.00571538506509
all forces: n= 

s=  0 force(s,n)=  (-0.00571538506509-0j)
s=  1 force(s,n)=  (-0.00170419997176-0j)
actual force: n=  4 MOL[i].f[n]=  0.0731939753581
all forces: n= 

s=  0 force(s,n)=  (0.0731939753581-0j)
s=  1 force(s,n)=  (0.0687524222485-0j)
actual force: n=  5 MOL[i].f[n]=  0.0486988613605
all forces: n= 

s=  0 force(s,n)=  (0.0486988613605-0j)
s=  1 force(s,n)=  (0.0530031785034-0j)
actual force: n=  6 MOL[i].f[n]=  0.0326402203062
all forces: n= 

s=  0 force(s,n)=  (0.0326402203062-0j)
s=  1 force(s,n)=  (-0.00272843311797-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0522048473078
all forces: n= 

s=  0 force(s,n)=  (-0.0522048473078-0j)
s=  1 force(s,n)=  (-0.0616608997844-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0259557604274
all forces: n= 

s=  0 force(s,n)=  (-0.0259557604274-0j)
s=  1 force(s,n)=  (-0.0146884592972-0j)
actual force: n=  9 MOL[i].f[n]=  0.0282847709577
all forces: n= 

s=  0 force(s,n)=  (0.0282847709577-0j)
s=  1 force(s,n)=  (0.0307133148831-0j)
actual force: n=  10 MOL[i].f[n]=  0.00646483230217
all forces: n= 

s=  0 force(s,n)=  (0.00646483230217-0j)
s=  1 force(s,n)=  (0.00811418660969-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0901741384628
all forces: n= 

s=  0 force(s,n)=  (-0.0901741384628-0j)
s=  1 force(s,n)=  (-0.0979583352157-0j)
actual force: n=  12 MOL[i].f[n]=  -0.187825646456
all forces: n= 

s=  0 force(s,n)=  (-0.187825646456-0j)
s=  1 force(s,n)=  (-0.189102735594-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0612154339451
all forces: n= 

s=  0 force(s,n)=  (-0.0612154339451-0j)
s=  1 force(s,n)=  (-0.0592946047512-0j)
actual force: n=  14 MOL[i].f[n]=  0.141704957187
all forces: n= 

s=  0 force(s,n)=  (0.141704957187-0j)
s=  1 force(s,n)=  (0.14245477499-0j)
actual force: n=  15 MOL[i].f[n]=  0.18366081638
all forces: n= 

s=  0 force(s,n)=  (0.18366081638-0j)
s=  1 force(s,n)=  (0.184586580073-0j)
actual force: n=  16 MOL[i].f[n]=  0.0993419400327
all forces: n= 

s=  0 force(s,n)=  (0.0993419400327-0j)
s=  1 force(s,n)=  (0.0966401805942-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0114823795635
all forces: n= 

s=  0 force(s,n)=  (-0.0114823795635-0j)
s=  1 force(s,n)=  (-0.0134002197047-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0311479244327
all forces: n= 

s=  0 force(s,n)=  (-0.0311479244327-0j)
s=  1 force(s,n)=  (-0.0331336172152-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0465760517806
all forces: n= 

s=  0 force(s,n)=  (-0.0465760517806-0j)
s=  1 force(s,n)=  (-0.0454280902748-0j)
actual force: n=  20 MOL[i].f[n]=  0.0311840441515
all forces: n= 

s=  0 force(s,n)=  (0.0311840441515-0j)
s=  1 force(s,n)=  (0.0307867392463-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00182396324251
all forces: n= 

s=  0 force(s,n)=  (-0.00182396324251-0j)
s=  1 force(s,n)=  (-0.00410733909347-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0359523919624
all forces: n= 

s=  0 force(s,n)=  (-0.0359523919624-0j)
s=  1 force(s,n)=  (-0.0370993098588-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0483177366803
all forces: n= 

s=  0 force(s,n)=  (-0.0483177366803-0j)
s=  1 force(s,n)=  (-0.0477700247309-0j)
actual force: n=  24 MOL[i].f[n]=  0.0030128722308
all forces: n= 

s=  0 force(s,n)=  (0.0030128722308-0j)
s=  1 force(s,n)=  (0.0056203073578-0j)
actual force: n=  25 MOL[i].f[n]=  0.0213006370852
all forces: n= 

s=  0 force(s,n)=  (0.0213006370852-0j)
s=  1 force(s,n)=  (0.0202814725409-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00297446448321
all forces: n= 

s=  0 force(s,n)=  (-0.00297446448321-0j)
s=  1 force(s,n)=  (-0.000672165595648-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0337122510918
all forces: n= 

s=  0 force(s,n)=  (-0.0337122510918-0j)
s=  1 force(s,n)=  (-0.0333769364184-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0561388192909
all forces: n= 

s=  0 force(s,n)=  (-0.0561388192909-0j)
s=  1 force(s,n)=  (-0.0559319733752-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0725207175299
all forces: n= 

s=  0 force(s,n)=  (-0.0725207175299-0j)
s=  1 force(s,n)=  (-0.0722956417724-0j)
actual force: n=  30 MOL[i].f[n]=  -0.012422849754
all forces: n= 

s=  0 force(s,n)=  (-0.012422849754-0j)
s=  1 force(s,n)=  (-0.0125422165407-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00469250877208
all forces: n= 

s=  0 force(s,n)=  (-0.00469250877208-0j)
s=  1 force(s,n)=  (-0.00524854222151-0j)
actual force: n=  32 MOL[i].f[n]=  -0.00375722288735
all forces: n= 

s=  0 force(s,n)=  (-0.00375722288735-0j)
s=  1 force(s,n)=  (-0.00334473261835-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0757976357975
all forces: n= 

s=  0 force(s,n)=  (-0.0757976357975-0j)
s=  1 force(s,n)=  (0.0212096140094-0j)
actual force: n=  34 MOL[i].f[n]=  -0.000937517811463
all forces: n= 

s=  0 force(s,n)=  (-0.000937517811463-0j)
s=  1 force(s,n)=  (0.00270789998725-0j)
actual force: n=  35 MOL[i].f[n]=  0.0997400950322
all forces: n= 

s=  0 force(s,n)=  (0.0997400950322-0j)
s=  1 force(s,n)=  (0.190091627385-0j)
actual force: n=  36 MOL[i].f[n]=  0.022716108353
all forces: n= 

s=  0 force(s,n)=  (0.022716108353-0j)
s=  1 force(s,n)=  (0.00963766681651-0j)
actual force: n=  37 MOL[i].f[n]=  -0.00950685409888
all forces: n= 

s=  0 force(s,n)=  (-0.00950685409888-0j)
s=  1 force(s,n)=  (-0.0146170193522-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0206564180672
all forces: n= 

s=  0 force(s,n)=  (-0.0206564180672-0j)
s=  1 force(s,n)=  (-0.0207811926348-0j)
actual force: n=  39 MOL[i].f[n]=  -0.109692075774
all forces: n= 

s=  0 force(s,n)=  (-0.109692075774-0j)
s=  1 force(s,n)=  (-0.195396195524-0j)
actual force: n=  40 MOL[i].f[n]=  0.145785904143
all forces: n= 

s=  0 force(s,n)=  (0.145785904143-0j)
s=  1 force(s,n)=  (0.142966311275-0j)
actual force: n=  41 MOL[i].f[n]=  -0.00311511891566
all forces: n= 

s=  0 force(s,n)=  (-0.00311511891566-0j)
s=  1 force(s,n)=  (-0.104935454968-0j)
actual force: n=  42 MOL[i].f[n]=  0.0671061549743
all forces: n= 

s=  0 force(s,n)=  (0.0671061549743-0j)
s=  1 force(s,n)=  (0.0817896555336-0j)
actual force: n=  43 MOL[i].f[n]=  -0.140509040438
all forces: n= 

s=  0 force(s,n)=  (-0.140509040438-0j)
s=  1 force(s,n)=  (-0.134612156074-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00813078376804
all forces: n= 

s=  0 force(s,n)=  (-0.00813078376804-0j)
s=  1 force(s,n)=  (-0.00454597325937-0j)
actual force: n=  45 MOL[i].f[n]=  0.208548938603
all forces: n= 

s=  0 force(s,n)=  (0.208548938603-0j)
s=  1 force(s,n)=  (0.202241830119-0j)
actual force: n=  46 MOL[i].f[n]=  0.040859128674
all forces: n= 

s=  0 force(s,n)=  (0.040859128674-0j)
s=  1 force(s,n)=  (0.0424055086046-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0632909624897
all forces: n= 

s=  0 force(s,n)=  (-0.0632909624897-0j)
s=  1 force(s,n)=  (-0.0622471178962-0j)
actual force: n=  48 MOL[i].f[n]=  -0.106811048168
all forces: n= 

s=  0 force(s,n)=  (-0.106811048168-0j)
s=  1 force(s,n)=  (-0.0517711680373-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0352541327074
all forces: n= 

s=  0 force(s,n)=  (-0.0352541327074-0j)
s=  1 force(s,n)=  (-0.0195891184751-0j)
actual force: n=  50 MOL[i].f[n]=  -0.00561342678417
all forces: n= 

s=  0 force(s,n)=  (-0.00561342678417-0j)
s=  1 force(s,n)=  (-0.0823708139563-0j)
actual force: n=  51 MOL[i].f[n]=  -0.094818353937
all forces: n= 

s=  0 force(s,n)=  (-0.094818353937-0j)
s=  1 force(s,n)=  (-0.0328107559964-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0826173883754
all forces: n= 

s=  0 force(s,n)=  (-0.0826173883754-0j)
s=  1 force(s,n)=  (-0.0476110455242-0j)
actual force: n=  53 MOL[i].f[n]=  0.0869371876223
all forces: n= 

s=  0 force(s,n)=  (0.0869371876223-0j)
s=  1 force(s,n)=  (0.0327905539364-0j)
actual force: n=  54 MOL[i].f[n]=  -0.148831326957
all forces: n= 

s=  0 force(s,n)=  (-0.148831326957-0j)
s=  1 force(s,n)=  (-0.190176983399-0j)
actual force: n=  55 MOL[i].f[n]=  0.0346244545052
all forces: n= 

s=  0 force(s,n)=  (0.0346244545052-0j)
s=  1 force(s,n)=  (0.0044719756504-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0290780677891
all forces: n= 

s=  0 force(s,n)=  (-0.0290780677891-0j)
s=  1 force(s,n)=  (0.0310581746805-0j)
actual force: n=  57 MOL[i].f[n]=  0.0016704203687
all forces: n= 

s=  0 force(s,n)=  (0.0016704203687-0j)
s=  1 force(s,n)=  (0.00154805680118-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0128563332743
all forces: n= 

s=  0 force(s,n)=  (-0.0128563332743-0j)
s=  1 force(s,n)=  (-0.00903594826977-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0473005651862
all forces: n= 

s=  0 force(s,n)=  (-0.0473005651862-0j)
s=  1 force(s,n)=  (-0.0478539771695-0j)
actual force: n=  60 MOL[i].f[n]=  0.201803516102
all forces: n= 

s=  0 force(s,n)=  (0.201803516102-0j)
s=  1 force(s,n)=  (0.163453578596-0j)
actual force: n=  61 MOL[i].f[n]=  0.0917283920012
all forces: n= 

s=  0 force(s,n)=  (0.0917283920012-0j)
s=  1 force(s,n)=  (0.0423294053431-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0419650807427
all forces: n= 

s=  0 force(s,n)=  (-0.0419650807427-0j)
s=  1 force(s,n)=  (0.026463487783-0j)
actual force: n=  63 MOL[i].f[n]=  0.00347277808863
all forces: n= 

s=  0 force(s,n)=  (0.00347277808863-0j)
s=  1 force(s,n)=  (0.00242713768937-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00439454050944
all forces: n= 

s=  0 force(s,n)=  (-0.00439454050944-0j)
s=  1 force(s,n)=  (-0.00265373596323-0j)
actual force: n=  65 MOL[i].f[n]=  0.0162160804919
all forces: n= 

s=  0 force(s,n)=  (0.0162160804919-0j)
s=  1 force(s,n)=  (0.017172195166-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0874707630209
all forces: n= 

s=  0 force(s,n)=  (-0.0874707630209-0j)
s=  1 force(s,n)=  (-0.0904146992101-0j)
actual force: n=  67 MOL[i].f[n]=  -0.00303705418234
all forces: n= 

s=  0 force(s,n)=  (-0.00303705418234-0j)
s=  1 force(s,n)=  (0.0206697583415-0j)
actual force: n=  68 MOL[i].f[n]=  0.112339226749
all forces: n= 

s=  0 force(s,n)=  (0.112339226749-0j)
s=  1 force(s,n)=  (0.105706946859-0j)
actual force: n=  69 MOL[i].f[n]=  0.0516073826878
all forces: n= 

s=  0 force(s,n)=  (0.0516073826878-0j)
s=  1 force(s,n)=  (0.0483921596684-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00127054134885
all forces: n= 

s=  0 force(s,n)=  (-0.00127054134885-0j)
s=  1 force(s,n)=  (0.00211676871859-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0319018639439
all forces: n= 

s=  0 force(s,n)=  (-0.0319018639439-0j)
s=  1 force(s,n)=  (-0.0327529441086-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00488782678356
all forces: n= 

s=  0 force(s,n)=  (-0.00488782678356-0j)
s=  1 force(s,n)=  (-0.00355928721184-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00122536441426
all forces: n= 

s=  0 force(s,n)=  (-0.00122536441426-0j)
s=  1 force(s,n)=  (0.00505376908407-0j)
actual force: n=  74 MOL[i].f[n]=  0.0014380613822
all forces: n= 

s=  0 force(s,n)=  (0.0014380613822-0j)
s=  1 force(s,n)=  (0.00394973252182-0j)
actual force: n=  75 MOL[i].f[n]=  0.0240455452648
all forces: n= 

s=  0 force(s,n)=  (0.0240455452648-0j)
s=  1 force(s,n)=  (0.0235110123029-0j)
actual force: n=  76 MOL[i].f[n]=  -0.031275636644
all forces: n= 

s=  0 force(s,n)=  (-0.031275636644-0j)
s=  1 force(s,n)=  (-0.0291032641692-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0218717622252
all forces: n= 

s=  0 force(s,n)=  (-0.0218717622252-0j)
s=  1 force(s,n)=  (-0.0221188744584-0j)
half  4.90167409218 -11.3297819847 -0.00571538506509 -113.517138949
end  4.90167409218 -11.3869358353 -0.00571538506509 0.167340852302
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.90167409218 -11.3869358353 -0.00571538506509
n= 0 D(0,1,n)=  -1.12937709037
n= 1 D(0,1,n)=  2.02728652876
n= 2 D(0,1,n)=  -3.34695865132
n= 3 D(0,1,n)=  -2.11508939425
n= 4 D(0,1,n)=  -1.79124608572
n= 5 D(0,1,n)=  -1.81398658431
n= 6 D(0,1,n)=  2.25825375452
n= 7 D(0,1,n)=  1.29793547295
n= 8 D(0,1,n)=  8.05970350844
n= 9 D(0,1,n)=  0.55381088227
n= 10 D(0,1,n)=  -1.5678290309
n= 11 D(0,1,n)=  -1.35315013149
n= 12 D(0,1,n)=  -4.69779002377
n= 13 D(0,1,n)=  -1.85982670606
n= 14 D(0,1,n)=  0.723176288503
n= 15 D(0,1,n)=  2.33336860564
n= 16 D(0,1,n)=  1.83493305552
n= 17 D(0,1,n)=  5.9485205523
n= 18 D(0,1,n)=  0.566959099286
n= 19 D(0,1,n)=  0.687529880323
n= 20 D(0,1,n)=  0.188319250796
n= 21 D(0,1,n)=  1.41304215673
n= 22 D(0,1,n)=  2.2566356428
n= 23 D(0,1,n)=  0.611866117895
n= 24 D(0,1,n)=  -0.613507810025
n= 25 D(0,1,n)=  -0.821446868179
n= 26 D(0,1,n)=  -0.402512108562
n= 27 D(0,1,n)=  -1.3247792256
n= 28 D(0,1,n)=  -1.00932555461
n= 29 D(0,1,n)=  -1.37431600945
n= 30 D(0,1,n)=  2.16403295521
n= 31 D(0,1,n)=  0.0426602079464
n= 32 D(0,1,n)=  -1.95795286767
n= 33 D(0,1,n)=  -0.0220451954429
n= 34 D(0,1,n)=  -1.43865415535
n= 35 D(0,1,n)=  -4.91739336346
n= 36 D(0,1,n)=  -0.946564886256
n= 37 D(0,1,n)=  0.434723513272
n= 38 D(0,1,n)=  0.387929048348
n= 39 D(0,1,n)=  2.59241661346
n= 40 D(0,1,n)=  0.536798592452
n= 41 D(0,1,n)=  -2.97859124183
n= 42 D(0,1,n)=  -0.585939934638
n= 43 D(0,1,n)=  -1.24761093111
n= 44 D(0,1,n)=  -0.249215585169
n= 45 D(0,1,n)=  0.490743927656
n= 46 D(0,1,n)=  -0.945398168997
n= 47 D(0,1,n)=  3.97940476182
n= 48 D(0,1,n)=  -1.6911247793
n= 49 D(0,1,n)=  0.67883941878
n= 50 D(0,1,n)=  0.343500422553
n= 51 D(0,1,n)=  0.263832631482
n= 52 D(0,1,n)=  0.707474341779
n= 53 D(0,1,n)=  -6.36676565862
n= 54 D(0,1,n)=  -0.735454127319
n= 55 D(0,1,n)=  -1.35492907743
n= 56 D(0,1,n)=  10.8871951987
n= 57 D(0,1,n)=  1.11882978173
n= 58 D(0,1,n)=  -0.2657907298
n= 59 D(0,1,n)=  -2.28563261651
n= 60 D(0,1,n)=  -1.61049085297
n= 61 D(0,1,n)=  -0.591064273433
n= 62 D(0,1,n)=  4.48966509143
n= 63 D(0,1,n)=  1.95672438864
n= 64 D(0,1,n)=  0.480087918981
n= 65 D(0,1,n)=  0.475983777254
n= 66 D(0,1,n)=  -4.00160132731
n= 67 D(0,1,n)=  0.481978238892
n= 68 D(0,1,n)=  -10.2227462246
n= 69 D(0,1,n)=  3.98358499256
n= 70 D(0,1,n)=  1.24181683475
n= 71 D(0,1,n)=  0.624432366217
n= 72 D(0,1,n)=  -0.154811167117
n= 73 D(0,1,n)=  -0.0171048643027
n= 74 D(0,1,n)=  0.161010583117
n= 75 D(0,1,n)=  -0.0670239748258
n= 76 D(0,1,n)=  0.201526798683
n= 77 D(0,1,n)=  0.388514075591
v=  [7.4637516875269213e-05, -0.00011529925572681801, -0.00022490013678808248, -0.00052269613347335066, 0.00077898540625312917, 0.00035786363825624173, -0.00073692590981697841, -0.00014325425485825065, -0.00033861613138292442, -2.145148052484827e-05, -0.0002581184911183876, 7.446614520534833e-05, -0.00082266080950019302, -0.00093831630290712757, 0.00048842470362609619, 0.00060549018633863688, 0.00078133043609981284, 0.00013669936865712333, -0.0013896550694528006, -0.0026585299264149155, 0.0018739498668735063, -0.001372440259159095, -0.0025682685242311518, -0.00090153265541505732, 0.0023209775998924444, 3.9401969115901898e-05, 0.0012372028161502613, 0.00056620138379891117, -0.0012166719215046635, -0.00026112667712126935, -0.00061884855028098112, -0.00021589099945631019, -0.0013269005269107537, 0.00089321190379585899, 5.4869246536777944e-05, -0.00036377069013434038, -0.00065209931836816306, 0.00051319237253259124, -0.0011763678179132972, -0.00064964282318429652, 0.00027758578238911102, -0.00010819006891516313, 0.0026666387695338939, -0.002314858708960795, 0.00234037680369886, 0.00034242343085268405, -0.00028390988415814551, 5.2456790132191169e-05, -0.00025987972538999874, 0.00053570805140375959, -0.00010625172552008373, 0.00081075017669107838, 0.00011949523804757042, -1.7770700074819378e-05, 0.00014703936670982498, 0.00019234698489236854, -0.0011108414099126856, -0.0024671400820153971, 0.00052199720945163492, -0.00040638027672156225, 0.00078801441248689248, -0.00051991583524196644, 0.00044436823502623605, -0.0026666488441310409, 0.00153914432921439, 0.00045499075032986145, -0.00048343177822251409, -7.3668930572738442e-05, 0.00055613431356583607, 0.0016465641786045093, 0.00062318749620860381, -0.00018817591773519077, -0.00018404344773878664, -0.00041204967414815413, 0.00039093348203780376, -0.00029651287653538434, 0.00063120565973927962, 0.00080329575807658142]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999712
Pold_max = 1.9997023
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9997023
den_err = 1.9994852
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999905
Pold_max = 1.9999712
den_err = 1.9999037
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999997
den_err = 1.9999953
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999936
Pold_max = 1.9999905
den_err = 1.9999953
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999949
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999936
Pold_max = 1.9999936
den_err = 1.9999949
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999847
Pold_max = 1.9999998
den_err = 0.39999898
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998874
Pold_max = 1.6009164
den_err = 0.31999521
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9142375
Pold_max = 1.4942061
den_err = 0.25597672
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5426691
Pold_max = 1.4303451
den_err = 0.18724179
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5202040
Pold_max = 1.3852075
den_err = 0.12480582
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5048470
Pold_max = 1.3364624
den_err = 0.10074597
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4943043
Pold_max = 1.3481152
den_err = 0.081131276
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4870559
Pold_max = 1.3716901
den_err = 0.065251844
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4820788
Pold_max = 1.3886190
den_err = 0.052439875
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4786801
Pold_max = 1.4007902
den_err = 0.042122299
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4763866
Pold_max = 1.4095354
den_err = 0.033823003
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4748724
Pold_max = 1.4197692
den_err = 0.027152136
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4739105
Pold_max = 1.4310927
den_err = 0.021792877
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4733413
Pold_max = 1.4398486
den_err = 0.017488854
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4730514
Pold_max = 1.4466610
den_err = 0.014033160
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4729597
Pold_max = 1.4519971
den_err = 0.011259094
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4730074
Pold_max = 1.4562079
den_err = 0.0090325057
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4731522
Pold_max = 1.4595583
den_err = 0.0072455252
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4733632
Pold_max = 1.4622481
den_err = 0.0058114663
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4736178
Pold_max = 1.4644289
den_err = 0.0046606961
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4738996
Pold_max = 1.4662158
den_err = 0.0037372970
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4741965
Pold_max = 1.4676962
den_err = 0.0030564260
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4744999
Pold_max = 1.4689369
den_err = 0.0025622623
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4748034
Pold_max = 1.4699888
den_err = 0.0021472922
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4751027
Pold_max = 1.4708910
den_err = 0.0017989830
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4753946
Pold_max = 1.4716735
den_err = 0.0015067369
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4756770
Pold_max = 1.4723593
den_err = 0.0012616076
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4759484
Pold_max = 1.4729664
den_err = 0.0010560534
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4762081
Pold_max = 1.4735085
den_err = 0.00091288880
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4764555
Pold_max = 1.4739965
den_err = 0.00081611039
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4766906
Pold_max = 1.4744388
den_err = 0.00073072678
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4769134
Pold_max = 1.4748422
den_err = 0.00065526708
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4771241
Pold_max = 1.4752118
den_err = 0.00058845787
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4773230
Pold_max = 1.4755522
den_err = 0.00052919846
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4775106
Pold_max = 1.4758665
den_err = 0.00047653825
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4776874
Pold_max = 1.4761578
den_err = 0.00042965637
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4778537
Pold_max = 1.4764284
den_err = 0.00038784366
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4780100
Pold_max = 1.4766802
den_err = 0.00035048690
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4781570
Pold_max = 1.4769149
den_err = 0.00031705518
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4782950
Pold_max = 1.4771339
den_err = 0.00028708810
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4784245
Pold_max = 1.4773385
den_err = 0.00026018570
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4785461
Pold_max = 1.4775298
den_err = 0.00023599982
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4786602
Pold_max = 1.4777088
den_err = 0.00021422674
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4787671
Pold_max = 1.4778762
den_err = 0.00019460093
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4788674
Pold_max = 1.4780330
den_err = 0.00017688968
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4789614
Pold_max = 1.4781799
den_err = 0.00016088860
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4790496
Pold_max = 1.4783174
den_err = 0.00014641777
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4791321
Pold_max = 1.4784462
den_err = 0.00013331839
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4792095
Pold_max = 1.4785669
den_err = 0.00012145004
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4792819
Pold_max = 1.4786799
den_err = 0.00011068827
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4793498
Pold_max = 1.4787858
den_err = 0.00010092254
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4794134
Pold_max = 1.4788850
den_err = 9.2956283e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4794730
Pold_max = 1.4789780
den_err = 8.7081541e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4795287
Pold_max = 1.4790651
den_err = 8.1574930e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4795809
Pold_max = 1.4791467
den_err = 7.6413165e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4796298
Pold_max = 1.4792231
den_err = 7.1574614e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4796756
Pold_max = 1.4792946
den_err = 6.7039122e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4797185
Pold_max = 1.4793617
den_err = 6.2787867e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4797586
Pold_max = 1.4794245
den_err = 5.8803239e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4797962
Pold_max = 1.4794833
den_err = 5.5068744e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4798314
Pold_max = 1.4795383
den_err = 5.1568912e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4798643
Pold_max = 1.4795899
den_err = 4.8289230e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4798951
Pold_max = 1.4796382
den_err = 4.5216072e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4799240
Pold_max = 1.4796834
den_err = 4.2336641e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4799510
Pold_max = 1.4797258
den_err = 3.9638918e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4799762
Pold_max = 1.4797654
den_err = 3.7111613e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4799999
Pold_max = 1.4798025
den_err = 3.4744122e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4800220
Pold_max = 1.4798373
den_err = 3.2526484e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4800427
Pold_max = 1.4798698
den_err = 3.0449343e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4800621
Pold_max = 1.4799002
den_err = 2.8503915e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4800803
Pold_max = 1.4799287
den_err = 2.6681951e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4800973
Pold_max = 1.4799554
den_err = 2.4975707e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4801132
Pold_max = 1.4799804
den_err = 2.3377916e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4801281
Pold_max = 1.4800038
den_err = 2.1881756e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4801420
Pold_max = 1.4800256
den_err = 2.0480827e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4801550
Pold_max = 1.4800461
den_err = 1.9169124e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4801672
Pold_max = 1.4800653
den_err = 1.7941014e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4801786
Pold_max = 1.4800832
den_err = 1.6791215e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4801893
Pold_max = 1.4801000
den_err = 1.5714773e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4801993
Pold_max = 1.4801157
den_err = 1.4707042e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4802086
Pold_max = 1.4801305
den_err = 1.3763667e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4802174
Pold_max = 1.4801442
den_err = 1.2880567e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4802256
Pold_max = 1.4801571
den_err = 1.2053914e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4802332
Pold_max = 1.4801692
den_err = 1.1280123e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4802404
Pold_max = 1.4801804
den_err = 1.0555831e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.4802471
Pold_max = 1.4801910
den_err = 9.8778916e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7250000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Derivative couplings computations for all atoms, time = 3.0890000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.96832
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 2.7930000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -514.27448
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7450000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.352
actual force: n=  0 MOL[i].f[n]=  0.0390575745024
all forces: n= 

s=  0 force(s,n)=  (0.0390575745024-0j)
s=  1 force(s,n)=  (0.0321363628582-0j)
actual force: n=  1 MOL[i].f[n]=  0.0551275300672
all forces: n= 

s=  0 force(s,n)=  (0.0551275300672-0j)
s=  1 force(s,n)=  (0.0541775925246-0j)
actual force: n=  2 MOL[i].f[n]=  0.0204160458427
all forces: n= 

s=  0 force(s,n)=  (0.0204160458427-0j)
s=  1 force(s,n)=  (0.0246964294351-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0177815259823
all forces: n= 

s=  0 force(s,n)=  (-0.0177815259823-0j)
s=  1 force(s,n)=  (-0.0134306515637-0j)
actual force: n=  4 MOL[i].f[n]=  0.0357728601821
all forces: n= 

s=  0 force(s,n)=  (0.0357728601821-0j)
s=  1 force(s,n)=  (0.0317631760122-0j)
actual force: n=  5 MOL[i].f[n]=  0.00467827899474
all forces: n= 

s=  0 force(s,n)=  (0.00467827899474-0j)
s=  1 force(s,n)=  (0.00885134071571-0j)
actual force: n=  6 MOL[i].f[n]=  0.0709617083331
all forces: n= 

s=  0 force(s,n)=  (0.0709617083331-0j)
s=  1 force(s,n)=  (0.0344308145749-0j)
actual force: n=  7 MOL[i].f[n]=  -0.035994449542
all forces: n= 

s=  0 force(s,n)=  (-0.035994449542-0j)
s=  1 force(s,n)=  (-0.0460608146351-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0344279518234
all forces: n= 

s=  0 force(s,n)=  (-0.0344279518234-0j)
s=  1 force(s,n)=  (-0.022552202421-0j)
actual force: n=  9 MOL[i].f[n]=  0.0425444733014
all forces: n= 

s=  0 force(s,n)=  (0.0425444733014-0j)
s=  1 force(s,n)=  (0.0453292589093-0j)
actual force: n=  10 MOL[i].f[n]=  0.0129260964759
all forces: n= 

s=  0 force(s,n)=  (0.0129260964759-0j)
s=  1 force(s,n)=  (0.01489778754-0j)
actual force: n=  11 MOL[i].f[n]=  -0.094678197908
all forces: n= 

s=  0 force(s,n)=  (-0.094678197908-0j)
s=  1 force(s,n)=  (-0.102020993701-0j)
actual force: n=  12 MOL[i].f[n]=  -0.133820041605
all forces: n= 

s=  0 force(s,n)=  (-0.133820041605-0j)
s=  1 force(s,n)=  (-0.135414501712-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0399581777813
all forces: n= 

s=  0 force(s,n)=  (-0.0399581777813-0j)
s=  1 force(s,n)=  (-0.0382289652836-0j)
actual force: n=  14 MOL[i].f[n]=  0.134000862454
all forces: n= 

s=  0 force(s,n)=  (0.134000862454-0j)
s=  1 force(s,n)=  (0.135085025804-0j)
actual force: n=  15 MOL[i].f[n]=  0.128830447549
all forces: n= 

s=  0 force(s,n)=  (0.128830447549-0j)
s=  1 force(s,n)=  (0.130058281703-0j)
actual force: n=  16 MOL[i].f[n]=  0.0646959772819
all forces: n= 

s=  0 force(s,n)=  (0.0646959772819-0j)
s=  1 force(s,n)=  (0.0622960713886-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0332208789565
all forces: n= 

s=  0 force(s,n)=  (-0.0332208789565-0j)
s=  1 force(s,n)=  (-0.0349849345094-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0015959510735
all forces: n= 

s=  0 force(s,n)=  (-0.0015959510735-0j)
s=  1 force(s,n)=  (-0.00354966514681-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0217161259421
all forces: n= 

s=  0 force(s,n)=  (-0.0217161259421-0j)
s=  1 force(s,n)=  (-0.0206348312953-0j)
actual force: n=  20 MOL[i].f[n]=  0.0235939545391
all forces: n= 

s=  0 force(s,n)=  (0.0235939545391-0j)
s=  1 force(s,n)=  (0.0233036750643-0j)
actual force: n=  21 MOL[i].f[n]=  0.00511168147928
all forces: n= 

s=  0 force(s,n)=  (0.00511168147928-0j)
s=  1 force(s,n)=  (0.00287702216855-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0101760114922
all forces: n= 

s=  0 force(s,n)=  (-0.0101760114922-0j)
s=  1 force(s,n)=  (-0.0112200266127-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0192946880742
all forces: n= 

s=  0 force(s,n)=  (-0.0192946880742-0j)
s=  1 force(s,n)=  (-0.018785960086-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0208586120297
all forces: n= 

s=  0 force(s,n)=  (-0.0208586120297-0j)
s=  1 force(s,n)=  (-0.0183231472003-0j)
actual force: n=  25 MOL[i].f[n]=  0.00264829708741
all forces: n= 

s=  0 force(s,n)=  (0.00264829708741-0j)
s=  1 force(s,n)=  (0.00183194859538-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00334071949865
all forces: n= 

s=  0 force(s,n)=  (-0.00334071949865-0j)
s=  1 force(s,n)=  (-0.00104386324905-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0314758764147
all forces: n= 

s=  0 force(s,n)=  (-0.0314758764147-0j)
s=  1 force(s,n)=  (-0.0311365558077-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0509579629995
all forces: n= 

s=  0 force(s,n)=  (-0.0509579629995-0j)
s=  1 force(s,n)=  (-0.0507396112854-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0613504985862
all forces: n= 

s=  0 force(s,n)=  (-0.0613504985862-0j)
s=  1 force(s,n)=  (-0.0611215478033-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0132412578054
all forces: n= 

s=  0 force(s,n)=  (-0.0132412578054-0j)
s=  1 force(s,n)=  (-0.0133718298945-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00358088242992
all forces: n= 

s=  0 force(s,n)=  (-0.00358088242992-0j)
s=  1 force(s,n)=  (-0.00411088015996-0j)
actual force: n=  32 MOL[i].f[n]=  -0.000648099999165
all forces: n= 

s=  0 force(s,n)=  (-0.000648099999165-0j)
s=  1 force(s,n)=  (-0.000252833037824-0j)
actual force: n=  33 MOL[i].f[n]=  -0.110325871257
all forces: n= 

s=  0 force(s,n)=  (-0.110325871257-0j)
s=  1 force(s,n)=  (-0.0139011738023-0j)
actual force: n=  34 MOL[i].f[n]=  0.0115887775429
all forces: n= 

s=  0 force(s,n)=  (0.0115887775429-0j)
s=  1 force(s,n)=  (0.0147383888872-0j)
actual force: n=  35 MOL[i].f[n]=  0.119407149917
all forces: n= 

s=  0 force(s,n)=  (0.119407149917-0j)
s=  1 force(s,n)=  (0.208801200318-0j)
actual force: n=  36 MOL[i].f[n]=  0.0359169648359
all forces: n= 

s=  0 force(s,n)=  (0.0359169648359-0j)
s=  1 force(s,n)=  (0.023398867215-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0247336589781
all forces: n= 

s=  0 force(s,n)=  (-0.0247336589781-0j)
s=  1 force(s,n)=  (-0.0293571189023-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0213662580768
all forces: n= 

s=  0 force(s,n)=  (-0.0213662580768-0j)
s=  1 force(s,n)=  (-0.0213975617176-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0663516338601
all forces: n= 

s=  0 force(s,n)=  (-0.0663516338601-0j)
s=  1 force(s,n)=  (-0.15174276412-0j)
actual force: n=  40 MOL[i].f[n]=  0.0790323691272
all forces: n= 

s=  0 force(s,n)=  (0.0790323691272-0j)
s=  1 force(s,n)=  (0.0750605546229-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0168425089214
all forces: n= 

s=  0 force(s,n)=  (-0.0168425089214-0j)
s=  1 force(s,n)=  (-0.118906780573-0j)
actual force: n=  42 MOL[i].f[n]=  0.0330262657762
all forces: n= 

s=  0 force(s,n)=  (0.0330262657762-0j)
s=  1 force(s,n)=  (0.0471512608866-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0701050413696
all forces: n= 

s=  0 force(s,n)=  (-0.0701050413696-0j)
s=  1 force(s,n)=  (-0.0635916713444-0j)
actual force: n=  44 MOL[i].f[n]=  0.00250478497118
all forces: n= 

s=  0 force(s,n)=  (0.00250478497118-0j)
s=  1 force(s,n)=  (0.00649838198098-0j)
actual force: n=  45 MOL[i].f[n]=  0.191620337703
all forces: n= 

s=  0 force(s,n)=  (0.191620337703-0j)
s=  1 force(s,n)=  (0.186077575673-0j)
actual force: n=  46 MOL[i].f[n]=  0.0421470675381
all forces: n= 

s=  0 force(s,n)=  (0.0421470675381-0j)
s=  1 force(s,n)=  (0.0432381776142-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0578239557255
all forces: n= 

s=  0 force(s,n)=  (-0.0578239557255-0j)
s=  1 force(s,n)=  (-0.0579142726814-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0958266819381
all forces: n= 

s=  0 force(s,n)=  (-0.0958266819381-0j)
s=  1 force(s,n)=  (-0.0403751847807-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0343482207262
all forces: n= 

s=  0 force(s,n)=  (-0.0343482207262-0j)
s=  1 force(s,n)=  (-0.0176605088227-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0366696352584
all forces: n= 

s=  0 force(s,n)=  (-0.0366696352584-0j)
s=  1 force(s,n)=  (-0.113658870843-0j)
actual force: n=  51 MOL[i].f[n]=  -0.152214300707
all forces: n= 

s=  0 force(s,n)=  (-0.152214300707-0j)
s=  1 force(s,n)=  (-0.0904771749853-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0938164850978
all forces: n= 

s=  0 force(s,n)=  (-0.0938164850978-0j)
s=  1 force(s,n)=  (-0.059502974337-0j)
actual force: n=  53 MOL[i].f[n]=  0.084863093241
all forces: n= 

s=  0 force(s,n)=  (0.084863093241-0j)
s=  1 force(s,n)=  (0.0316676483971-0j)
actual force: n=  54 MOL[i].f[n]=  -0.136376423748
all forces: n= 

s=  0 force(s,n)=  (-0.136376423748-0j)
s=  1 force(s,n)=  (-0.177348444676-0j)
actual force: n=  55 MOL[i].f[n]=  0.0441007563601
all forces: n= 

s=  0 force(s,n)=  (0.0441007563601-0j)
s=  1 force(s,n)=  (0.0149114335619-0j)
actual force: n=  56 MOL[i].f[n]=  0.0199832067376
all forces: n= 

s=  0 force(s,n)=  (0.0199832067376-0j)
s=  1 force(s,n)=  (0.0829955153607-0j)
actual force: n=  57 MOL[i].f[n]=  0.0151002680657
all forces: n= 

s=  0 force(s,n)=  (0.0151002680657-0j)
s=  1 force(s,n)=  (0.0150904668645-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0118538748217
all forces: n= 

s=  0 force(s,n)=  (-0.0118538748217-0j)
s=  1 force(s,n)=  (-0.00844513216134-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0296690570464
all forces: n= 

s=  0 force(s,n)=  (-0.0296690570464-0j)
s=  1 force(s,n)=  (-0.0302640879357-0j)
actual force: n=  60 MOL[i].f[n]=  0.163213817184
all forces: n= 

s=  0 force(s,n)=  (0.163213817184-0j)
s=  1 force(s,n)=  (0.128591090162-0j)
actual force: n=  61 MOL[i].f[n]=  0.0984079203144
all forces: n= 

s=  0 force(s,n)=  (0.0984079203144-0j)
s=  1 force(s,n)=  (0.0472095068474-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0606572890927
all forces: n= 

s=  0 force(s,n)=  (-0.0606572890927-0j)
s=  1 force(s,n)=  (0.0079775725035-0j)
actual force: n=  63 MOL[i].f[n]=  0.0545497384246
all forces: n= 

s=  0 force(s,n)=  (0.0545497384246-0j)
s=  1 force(s,n)=  (0.0531267393752-0j)
actual force: n=  64 MOL[i].f[n]=  0.00328473635587
all forces: n= 

s=  0 force(s,n)=  (0.00328473635587-0j)
s=  1 force(s,n)=  (0.00613171215274-0j)
actual force: n=  65 MOL[i].f[n]=  0.0177585771067
all forces: n= 

s=  0 force(s,n)=  (0.0177585771067-0j)
s=  1 force(s,n)=  (0.0185990412621-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0582296497399
all forces: n= 

s=  0 force(s,n)=  (-0.0582296497399-0j)
s=  1 force(s,n)=  (-0.0650975083978-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0153064463856
all forces: n= 

s=  0 force(s,n)=  (-0.0153064463856-0j)
s=  1 force(s,n)=  (0.00885835819177-0j)
actual force: n=  68 MOL[i].f[n]=  0.0959392186009
all forces: n= 

s=  0 force(s,n)=  (0.0959392186009-0j)
s=  1 force(s,n)=  (0.0862006027656-0j)
actual force: n=  69 MOL[i].f[n]=  0.0334838454117
all forces: n= 

s=  0 force(s,n)=  (0.0334838454117-0j)
s=  1 force(s,n)=  (0.0305167423-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00261422392636
all forces: n= 

s=  0 force(s,n)=  (-0.00261422392636-0j)
s=  1 force(s,n)=  (0.000595784040524-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0327591438512
all forces: n= 

s=  0 force(s,n)=  (-0.0327591438512-0j)
s=  1 force(s,n)=  (-0.0334717866098-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00198883662212
all forces: n= 

s=  0 force(s,n)=  (-0.00198883662212-0j)
s=  1 force(s,n)=  (-0.000773939027515-0j)
actual force: n=  73 MOL[i].f[n]=  -0.000764095066271
all forces: n= 

s=  0 force(s,n)=  (-0.000764095066271-0j)
s=  1 force(s,n)=  (0.00539737047341-0j)
actual force: n=  74 MOL[i].f[n]=  0.00550151693168
all forces: n= 

s=  0 force(s,n)=  (0.00550151693168-0j)
s=  1 force(s,n)=  (0.00795553048972-0j)
actual force: n=  75 MOL[i].f[n]=  0.0266695402155
all forces: n= 

s=  0 force(s,n)=  (0.0266695402155-0j)
s=  1 force(s,n)=  (0.0261580584249-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0338067317746
all forces: n= 

s=  0 force(s,n)=  (-0.0338067317746-0j)
s=  1 force(s,n)=  (-0.031555327613-0j)
actual force: n=  77 MOL[i].f[n]=  -0.025897806518
all forces: n= 

s=  0 force(s,n)=  (-0.025897806518-0j)
s=  1 force(s,n)=  (-0.026256268928-0j)
half  4.89122016951 -11.444089686 -0.0177815259823 -113.539645125
end  4.89122016951 -11.6219049458 -0.0177815259823 0.188903747228
Hopping probability matrix = 

     0.48576298     0.51423702
     0.44712669     0.55287331
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.89122016951 -11.6219049458 -0.0177815259823
n= 0 D(0,1,n)=  0.945335739753
n= 1 D(0,1,n)=  -0.649089727658
n= 2 D(0,1,n)=  2.69131553664
n= 3 D(0,1,n)=  0.410732397304
n= 4 D(0,1,n)=  1.85184919839
n= 5 D(0,1,n)=  3.55952068815
n= 6 D(0,1,n)=  1.50667620758
n= 7 D(0,1,n)=  1.0723732569
n= 8 D(0,1,n)=  -0.181460255252
n= 9 D(0,1,n)=  -0.201849045487
n= 10 D(0,1,n)=  -1.14094137655
n= 11 D(0,1,n)=  1.06332624334
n= 12 D(0,1,n)=  -1.23057059465
n= 13 D(0,1,n)=  0.818134425584
n= 14 D(0,1,n)=  1.50764589531
n= 15 D(0,1,n)=  0.590643000792
n= 16 D(0,1,n)=  3.34390860064
n= 17 D(0,1,n)=  -2.90023457305
n= 18 D(0,1,n)=  -0.462375659964
n= 19 D(0,1,n)=  -0.189921635025
n= 20 D(0,1,n)=  -0.356103142902
n= 21 D(0,1,n)=  0.346235081773
n= 22 D(0,1,n)=  -1.72682567706
n= 23 D(0,1,n)=  -1.4801455111
n= 24 D(0,1,n)=  -0.540755211014
n= 25 D(0,1,n)=  -0.652664533312
n= 26 D(0,1,n)=  -0.319757072598
n= 27 D(0,1,n)=  -0.882687865919
n= 28 D(0,1,n)=  -0.740386419834
n= 29 D(0,1,n)=  -1.12929191313
n= 30 D(0,1,n)=  -1.02832730607
n= 31 D(0,1,n)=  -0.758868086782
n= 32 D(0,1,n)=  0.0570900455937
n= 33 D(0,1,n)=  -0.183153460428
n= 34 D(0,1,n)=  -1.55841373936
n= 35 D(0,1,n)=  -1.61627376575
n= 36 D(0,1,n)=  -0.430459612841
n= 37 D(0,1,n)=  0.371522189168
n= 38 D(0,1,n)=  0.277479381104
n= 39 D(0,1,n)=  1.93879868285
n= 40 D(0,1,n)=  0.0546131472115
n= 41 D(0,1,n)=  -0.135759948834
n= 42 D(0,1,n)=  0.305493527537
n= 43 D(0,1,n)=  1.09643805853
n= 44 D(0,1,n)=  0.373383180472
n= 45 D(0,1,n)=  -1.94630890186
n= 46 D(0,1,n)=  0.155636141391
n= 47 D(0,1,n)=  -0.99068327059
n= 48 D(0,1,n)=  5.03637563086
n= 49 D(0,1,n)=  -2.59634480725
n= 50 D(0,1,n)=  -2.36930956281
n= 51 D(0,1,n)=  4.20664668839
n= 52 D(0,1,n)=  0.447558957577
n= 53 D(0,1,n)=  1.24360519253
n= 54 D(0,1,n)=  0.362104043222
n= 55 D(0,1,n)=  2.64743479778
n= 56 D(0,1,n)=  4.7294817486
n= 57 D(0,1,n)=  -0.315777822727
n= 58 D(0,1,n)=  -0.369386322955
n= 59 D(0,1,n)=  -0.964842851794
n= 60 D(0,1,n)=  -3.30063362958
n= 61 D(0,1,n)=  -0.432442130645
n= 62 D(0,1,n)=  0.137313442554
n= 63 D(0,1,n)=  -1.76025849048
n= 64 D(0,1,n)=  -0.147017118303
n= 65 D(0,1,n)=  -0.244880827403
n= 66 D(0,1,n)=  -5.8053056961
n= 67 D(0,1,n)=  -2.07441043076
n= 68 D(0,1,n)=  -2.91792698137
n= 69 D(0,1,n)=  2.37045116305
n= 70 D(0,1,n)=  1.18113271373
n= 71 D(0,1,n)=  0.266911987617
n= 72 D(0,1,n)=  0.121464639135
n= 73 D(0,1,n)=  0.0264047405903
n= 74 D(0,1,n)=  -0.505323583039
n= 75 D(0,1,n)=  -0.0524935051204
n= 76 D(0,1,n)=  -0.030294222005
n= 77 D(0,1,n)=  0.204919917705
v=  [0.00011031574683588552, -6.4941476987231248e-05, -0.00020625053071960853, -0.00053893916395154624, 0.00081166312237315047, 0.00036213714258723315, -0.00067210395964315331, -0.00017613438795466995, -0.00037006530348012914, 1.7411954323283795e-05, -0.00024631078804325979, -1.202029334720774e-05, -0.00094490245605785409, -0.0009748172140325392, 0.00061083152602782269, 0.00072317394914656074, 0.00084042877961949044, 0.00010635283091114193, -0.0014070270986189372, -0.0028949113415505509, 0.0021307715659865541, -0.0013167992804220231, -0.0026790350579753031, -0.0011115565650089659, 0.00209393027835313, 6.8228851723392482e-05, 0.0012008388714591712, 0.00022358446265046829, -0.0017713525969796685, -0.0009289307649116888, -0.00076298048553354698, -0.00025486913296309601, -0.0013339551367136562, 0.00080679245245586951, 6.3946861655909384e-05, -0.0002702377747418109, -0.00026114086666546957, 0.00024396491795189874, -0.0014089408990337086, -0.00070161677751039901, 0.00033949269416107497, -0.00012138298879507669, 0.0030261317777090522, -0.0030779565529913313, 0.0023676415477732467, 0.00051746436877069544, -0.00024540947068015146, -3.641137741460239e-07, -0.00034741527868804986, 0.00050433171189937659, -0.00013974862582656175, 0.00067170578151005966, 3.3795955077286305e-05, 5.9749857573509879e-05, 2.2462521637727794e-05, 0.00023263204987394618, -0.0010925871927879194, -0.0023027727015802369, 0.00039296702641270881, -0.00072932985387353256, 0.00093710662254962312, -0.0004300223778101908, 0.00038895914379089225, -0.002072871464201887, 0.0015748988938277602, 0.00064829399412536729, -0.00053662327463291901, -8.7651030613091806e-05, 0.00064377266661485276, 0.002011037970280126, 0.00059473150213109336, -0.00054476128672992913, -0.00020569206114545743, -0.00042036689765040847, 0.00045081784452371095, -6.2132312866280007e-06, 0.0002632172294224197, 0.00052139648331783219]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999725
Pold_max = 1.9997694
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9997694
den_err = 1.9993318
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999909
Pold_max = 1.9999725
den_err = 1.9998997
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999997
den_err = 1.9999953
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999937
Pold_max = 1.9999909
den_err = 1.9999953
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999947
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999938
Pold_max = 1.9999937
den_err = 1.9999947
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999849
Pold_max = 1.9999998
den_err = 0.39999895
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998868
Pold_max = 1.6009462
den_err = 0.31999540
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9061815
Pold_max = 1.4963230
den_err = 0.25597669
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5448620
Pold_max = 1.4301761
den_err = 0.18576763
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5221312
Pold_max = 1.3845011
den_err = 0.12429133
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5067814
Pold_max = 1.3352418
den_err = 0.10033764
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4963371
Pold_max = 1.3508795
den_err = 0.080804348
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4892146
Pold_max = 1.3743485
den_err = 0.064988717
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4843654
Pold_max = 1.3911283
den_err = 0.052227338
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4810861
Pold_max = 1.4031401
den_err = 0.041950157
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4789001
Pold_max = 1.4117316
den_err = 0.033683262
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4774809
Pold_max = 1.4207083
den_err = 0.027038466
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4766021
Pold_max = 1.4323467
den_err = 0.021700234
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4761053
Pold_max = 1.4413735
den_err = 0.017413204
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4758785
Pold_max = 1.4484192
den_err = 0.013971267
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4758418
Pold_max = 1.4539564
den_err = 0.011208356
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4759376
Pold_max = 1.4583409
den_err = 0.0089908278
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4761247
Pold_max = 1.4618410
den_err = 0.0072112170
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4763729
Pold_max = 1.4646604
den_err = 0.0057831630
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4766604
Pold_max = 1.4669532
den_err = 0.0046372937
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4769715
Pold_max = 1.4688372
den_err = 0.0037179019
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4772945
Pold_max = 1.4704018
den_err = 0.0030673821
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4776214
Pold_max = 1.4717157
den_err = 0.0025710223
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4779461
Pold_max = 1.4728315
den_err = 0.0021542603
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4782645
Pold_max = 1.4737895
den_err = 0.0018044970
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4785737
Pold_max = 1.4746208
den_err = 0.0015110776
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4788719
Pold_max = 1.4753495
den_err = 0.0012650072
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4791578
Pold_max = 1.4759944
den_err = 0.0010587031
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4794307
Pold_max = 1.4765699
den_err = 0.00088990130
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4796903
Pold_max = 1.4770875
den_err = 0.00078117774
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4799366
Pold_max = 1.4775561
den_err = 0.00069838594
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4801698
Pold_max = 1.4779830
den_err = 0.00062536260
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4803901
Pold_max = 1.4783737
den_err = 0.00056083492
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4805980
Pold_max = 1.4787329
den_err = 0.00050370545
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4807938
Pold_max = 1.4790644
den_err = 0.00045302865
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4809783
Pold_max = 1.4793711
den_err = 0.00040798987
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4811517
Pold_max = 1.4796556
den_err = 0.00036788695
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4813148
Pold_max = 1.4799202
den_err = 0.00033211405
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4814680
Pold_max = 1.4801665
den_err = 0.00030014781
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4816118
Pold_max = 1.4803961
den_err = 0.00027153533
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4817469
Pold_max = 1.4806105
den_err = 0.00024588400
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4818736
Pold_max = 1.4808108
den_err = 0.00022285277
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4819924
Pold_max = 1.4809980
den_err = 0.00020214469
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4821039
Pold_max = 1.4811731
den_err = 0.00018350069
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4822084
Pold_max = 1.4813370
den_err = 0.00016669415
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4823064
Pold_max = 1.4814904
den_err = 0.00015152642
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4823982
Pold_max = 1.4816340
den_err = 0.00013782291
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4824843
Pold_max = 1.4817685
den_err = 0.00012595774
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4825650
Pold_max = 1.4818944
den_err = 0.00011798114
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4826406
Pold_max = 1.4820124
den_err = 0.00011051697
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4827114
Pold_max = 1.4821229
den_err = 0.00010352935
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4827777
Pold_max = 1.4822264
den_err = 9.6985760e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4828399
Pold_max = 1.4823234
den_err = 9.0856529e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4828981
Pold_max = 1.4824143
den_err = 8.5114435e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4829526
Pold_max = 1.4824994
den_err = 7.9734380e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4830037
Pold_max = 1.4825791
den_err = 7.4693139e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4830515
Pold_max = 1.4826538
den_err = 6.9969152e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4830963
Pold_max = 1.4827238
den_err = 6.5542352e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4831383
Pold_max = 1.4827893
den_err = 6.1394025e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4831776
Pold_max = 1.4828507
den_err = 5.7506691e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4832144
Pold_max = 1.4829082
den_err = 5.3864003e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4832488
Pold_max = 1.4829621
den_err = 5.0450658e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4832811
Pold_max = 1.4830126
den_err = 4.7252321e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4833113
Pold_max = 1.4830598
den_err = 4.4255556e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4833396
Pold_max = 1.4831041
den_err = 4.1447766e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4833661
Pold_max = 1.4831455
den_err = 3.8817136e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4833909
Pold_max = 1.4831843
den_err = 3.6352586e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4834141
Pold_max = 1.4832207
den_err = 3.4043718e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4834359
Pold_max = 1.4832547
den_err = 3.1880781e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4834562
Pold_max = 1.4832866
den_err = 2.9854625e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4834753
Pold_max = 1.4833165
den_err = 2.7956668e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4834932
Pold_max = 1.4833444
den_err = 2.6178860e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4835099
Pold_max = 1.4833706
den_err = 2.4513647e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4835255
Pold_max = 1.4833951
den_err = 2.2953948e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4835402
Pold_max = 1.4834181
den_err = 2.1493120e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4835539
Pold_max = 1.4834396
den_err = 2.0124934e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4835667
Pold_max = 1.4834597
den_err = 1.8843548e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4835788
Pold_max = 1.4834785
den_err = 1.7643487e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4835900
Pold_max = 1.4834962
den_err = 1.6519616e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4836006
Pold_max = 1.4835127
den_err = 1.5467122e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4836104
Pold_max = 1.4835282
den_err = 1.4481493e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4836197
Pold_max = 1.4835426
den_err = 1.3558500e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4836283
Pold_max = 1.4835562
den_err = 1.2694181e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4836364
Pold_max = 1.4835689
den_err = 1.1884820e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4836440
Pold_max = 1.4835808
den_err = 1.1126937e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.4836511
Pold_max = 1.4835919
den_err = 1.0417269e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.4836577
Pold_max = 1.4836023
den_err = 9.7527609e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7260000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1200000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.80681
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7760000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -514.11099
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 2.7930000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.415
actual force: n=  0 MOL[i].f[n]=  -0.00149552430826
all forces: n= 

s=  0 force(s,n)=  (-0.00149552430826-0j)
s=  1 force(s,n)=  (-0.00858594904227-0j)
actual force: n=  1 MOL[i].f[n]=  0.0376184899517
all forces: n= 

s=  0 force(s,n)=  (0.0376184899517-0j)
s=  1 force(s,n)=  (0.0367276134413-0j)
actual force: n=  2 MOL[i].f[n]=  0.0499115818631
all forces: n= 

s=  0 force(s,n)=  (0.0499115818631-0j)
s=  1 force(s,n)=  (0.0539871759155-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0315662467468
all forces: n= 

s=  0 force(s,n)=  (-0.0315662467468-0j)
s=  1 force(s,n)=  (-0.0267671521104-0j)
actual force: n=  4 MOL[i].f[n]=  -0.00713682221381
all forces: n= 

s=  0 force(s,n)=  (-0.00713682221381-0j)
s=  1 force(s,n)=  (-0.0105260252283-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0471185655308
all forces: n= 

s=  0 force(s,n)=  (-0.0471185655308-0j)
s=  1 force(s,n)=  (-0.0429301055454-0j)
actual force: n=  6 MOL[i].f[n]=  0.106119024218
all forces: n= 

s=  0 force(s,n)=  (0.106119024218-0j)
s=  1 force(s,n)=  (0.0686960724305-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0190499410931
all forces: n= 

s=  0 force(s,n)=  (-0.0190499410931-0j)
s=  1 force(s,n)=  (-0.0296967224377-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0398822961284
all forces: n= 

s=  0 force(s,n)=  (-0.0398822961284-0j)
s=  1 force(s,n)=  (-0.0275542515672-0j)
actual force: n=  9 MOL[i].f[n]=  0.0533991902819
all forces: n= 

s=  0 force(s,n)=  (0.0533991902819-0j)
s=  1 force(s,n)=  (0.0565810743092-0j)
actual force: n=  10 MOL[i].f[n]=  0.01891696422
all forces: n= 

s=  0 force(s,n)=  (0.01891696422-0j)
s=  1 force(s,n)=  (0.021013337801-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0968267155602
all forces: n= 

s=  0 force(s,n)=  (-0.0968267155602-0j)
s=  1 force(s,n)=  (-0.103857440632-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0782076234992
all forces: n= 

s=  0 force(s,n)=  (-0.0782076234992-0j)
s=  1 force(s,n)=  (-0.0804264479639-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0249385459651
all forces: n= 

s=  0 force(s,n)=  (-0.0249385459651-0j)
s=  1 force(s,n)=  (-0.0234954110105-0j)
actual force: n=  14 MOL[i].f[n]=  0.108326475159
all forces: n= 

s=  0 force(s,n)=  (0.108326475159-0j)
s=  1 force(s,n)=  (0.109726185174-0j)
actual force: n=  15 MOL[i].f[n]=  0.0713283668154
all forces: n= 

s=  0 force(s,n)=  (0.0713283668154-0j)
s=  1 force(s,n)=  (0.0730808341806-0j)
actual force: n=  16 MOL[i].f[n]=  0.0287915982126
all forces: n= 

s=  0 force(s,n)=  (0.0287915982126-0j)
s=  1 force(s,n)=  (0.0267957191502-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0533624873024
all forces: n= 

s=  0 force(s,n)=  (-0.0533624873024-0j)
s=  1 force(s,n)=  (-0.0549370680542-0j)
actual force: n=  18 MOL[i].f[n]=  0.0360113150063
all forces: n= 

s=  0 force(s,n)=  (0.0360113150063-0j)
s=  1 force(s,n)=  (0.0341104655361-0j)
actual force: n=  19 MOL[i].f[n]=  0.00888443176859
all forces: n= 

s=  0 force(s,n)=  (0.00888443176859-0j)
s=  1 force(s,n)=  (0.00990782361248-0j)
actual force: n=  20 MOL[i].f[n]=  0.015402160126
all forces: n= 

s=  0 force(s,n)=  (0.015402160126-0j)
s=  1 force(s,n)=  (0.0152217439373-0j)
actual force: n=  21 MOL[i].f[n]=  0.0131479854854
all forces: n= 

s=  0 force(s,n)=  (0.0131479854854-0j)
s=  1 force(s,n)=  (0.0110072192001-0j)
actual force: n=  22 MOL[i].f[n]=  0.0206615322239
all forces: n= 

s=  0 force(s,n)=  (0.0206615322239-0j)
s=  1 force(s,n)=  (0.0197465482914-0j)
actual force: n=  23 MOL[i].f[n]=  0.0185729809051
all forces: n= 

s=  0 force(s,n)=  (0.0185729809051-0j)
s=  1 force(s,n)=  (0.019041337136-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0437245507087
all forces: n= 

s=  0 force(s,n)=  (-0.0437245507087-0j)
s=  1 force(s,n)=  (-0.0412978198544-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0160715174508
all forces: n= 

s=  0 force(s,n)=  (-0.0160715174508-0j)
s=  1 force(s,n)=  (-0.0166712396812-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00302425284072
all forces: n= 

s=  0 force(s,n)=  (-0.00302425284072-0j)
s=  1 force(s,n)=  (-0.000779061438478-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0273473155272
all forces: n= 

s=  0 force(s,n)=  (-0.0273473155272-0j)
s=  1 force(s,n)=  (-0.0270041079729-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0377274719231
all forces: n= 

s=  0 force(s,n)=  (-0.0377274719231-0j)
s=  1 force(s,n)=  (-0.0375098777996-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0353092184021
all forces: n= 

s=  0 force(s,n)=  (-0.0353092184021-0j)
s=  1 force(s,n)=  (-0.0350694977987-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0123596802582
all forces: n= 

s=  0 force(s,n)=  (-0.0123596802582-0j)
s=  1 force(s,n)=  (-0.0124922430873-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00242782605625
all forces: n= 

s=  0 force(s,n)=  (-0.00242782605625-0j)
s=  1 force(s,n)=  (-0.00293223592581-0j)
actual force: n=  32 MOL[i].f[n]=  0.00122048657172
all forces: n= 

s=  0 force(s,n)=  (0.00122048657172-0j)
s=  1 force(s,n)=  (0.00158606083149-0j)
actual force: n=  33 MOL[i].f[n]=  -0.135889994395
all forces: n= 

s=  0 force(s,n)=  (-0.135889994395-0j)
s=  1 force(s,n)=  (-0.0405014367463-0j)
actual force: n=  34 MOL[i].f[n]=  0.0183316343547
all forces: n= 

s=  0 force(s,n)=  (0.0183316343547-0j)
s=  1 force(s,n)=  (0.0206912338064-0j)
actual force: n=  35 MOL[i].f[n]=  0.132973688719
all forces: n= 

s=  0 force(s,n)=  (0.132973688719-0j)
s=  1 force(s,n)=  (0.221384486265-0j)
actual force: n=  36 MOL[i].f[n]=  0.0427009567908
all forces: n= 

s=  0 force(s,n)=  (0.0427009567908-0j)
s=  1 force(s,n)=  (0.0306964918646-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0334523269129
all forces: n= 

s=  0 force(s,n)=  (-0.0334523269129-0j)
s=  1 force(s,n)=  (-0.0374109868239-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0204522940878
all forces: n= 

s=  0 force(s,n)=  (-0.0204522940878-0j)
s=  1 force(s,n)=  (-0.0203580745982-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0151390595338
all forces: n= 

s=  0 force(s,n)=  (-0.0151390595338-0j)
s=  1 force(s,n)=  (-0.100370227918-0j)
actual force: n=  40 MOL[i].f[n]=  0.00892194980421
all forces: n= 

s=  0 force(s,n)=  (0.00892194980421-0j)
s=  1 force(s,n)=  (0.0035032185661-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0267822328988
all forces: n= 

s=  0 force(s,n)=  (-0.0267822328988-0j)
s=  1 force(s,n)=  (-0.128601687635-0j)
actual force: n=  42 MOL[i].f[n]=  -0.00619043624493
all forces: n= 

s=  0 force(s,n)=  (-0.00619043624493-0j)
s=  1 force(s,n)=  (0.00723307383216-0j)
actual force: n=  43 MOL[i].f[n]=  0.00358130991043
all forces: n= 

s=  0 force(s,n)=  (0.00358130991043-0j)
s=  1 force(s,n)=  (0.0108863003995-0j)
actual force: n=  44 MOL[i].f[n]=  0.00908566060675
all forces: n= 

s=  0 force(s,n)=  (0.00908566060675-0j)
s=  1 force(s,n)=  (0.0133404777093-0j)
actual force: n=  45 MOL[i].f[n]=  0.165484498228
all forces: n= 

s=  0 force(s,n)=  (0.165484498228-0j)
s=  1 force(s,n)=  (0.164078176442-0j)
actual force: n=  46 MOL[i].f[n]=  0.0422506002637
all forces: n= 

s=  0 force(s,n)=  (0.0422506002637-0j)
s=  1 force(s,n)=  (0.0436545185018-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0524166305838
all forces: n= 

s=  0 force(s,n)=  (-0.0524166305838-0j)
s=  1 force(s,n)=  (-0.0508652806476-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0788615013245
all forces: n= 

s=  0 force(s,n)=  (-0.0788615013245-0j)
s=  1 force(s,n)=  (-0.0254943501286-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0329322823563
all forces: n= 

s=  0 force(s,n)=  (-0.0329322823563-0j)
s=  1 force(s,n)=  (-0.0157703638837-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0653905779
all forces: n= 

s=  0 force(s,n)=  (-0.0653905779-0j)
s=  1 force(s,n)=  (-0.143085369956-0j)
actual force: n=  51 MOL[i].f[n]=  -0.198234806309
all forces: n= 

s=  0 force(s,n)=  (-0.198234806309-0j)
s=  1 force(s,n)=  (-0.138370244907-0j)
actual force: n=  52 MOL[i].f[n]=  -0.103902943853
all forces: n= 

s=  0 force(s,n)=  (-0.103902943853-0j)
s=  1 force(s,n)=  (-0.0707697444202-0j)
actual force: n=  53 MOL[i].f[n]=  0.0799247917341
all forces: n= 

s=  0 force(s,n)=  (0.0799247917341-0j)
s=  1 force(s,n)=  (0.0257561323891-0j)
actual force: n=  54 MOL[i].f[n]=  -0.116417941198
all forces: n= 

s=  0 force(s,n)=  (-0.116417941198-0j)
s=  1 force(s,n)=  (-0.155958796281-0j)
actual force: n=  55 MOL[i].f[n]=  0.0531365469027
all forces: n= 

s=  0 force(s,n)=  (0.0531365469027-0j)
s=  1 force(s,n)=  (0.0258958985061-0j)
actual force: n=  56 MOL[i].f[n]=  0.0670100662188
all forces: n= 

s=  0 force(s,n)=  (0.0670100662188-0j)
s=  1 force(s,n)=  (0.133968387076-0j)
actual force: n=  57 MOL[i].f[n]=  0.0289943057699
all forces: n= 

s=  0 force(s,n)=  (0.0289943057699-0j)
s=  1 force(s,n)=  (0.0290851968897-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0108045593584
all forces: n= 

s=  0 force(s,n)=  (-0.0108045593584-0j)
s=  1 force(s,n)=  (-0.00779423216329-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0114956374061
all forces: n= 

s=  0 force(s,n)=  (-0.0114956374061-0j)
s=  1 force(s,n)=  (-0.0121395788864-0j)
actual force: n=  60 MOL[i].f[n]=  0.12013019079
all forces: n= 

s=  0 force(s,n)=  (0.12013019079-0j)
s=  1 force(s,n)=  (0.0917109541471-0j)
actual force: n=  61 MOL[i].f[n]=  0.104057029839
all forces: n= 

s=  0 force(s,n)=  (0.104057029839-0j)
s=  1 force(s,n)=  (0.0502236674096-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0753910999491
all forces: n= 

s=  0 force(s,n)=  (-0.0753910999491-0j)
s=  1 force(s,n)=  (-0.00593481607113-0j)
actual force: n=  63 MOL[i].f[n]=  0.0980324537581
all forces: n= 

s=  0 force(s,n)=  (0.0980324537581-0j)
s=  1 force(s,n)=  (0.096274339649-0j)
actual force: n=  64 MOL[i].f[n]=  0.0113908235358
all forces: n= 

s=  0 force(s,n)=  (0.0113908235358-0j)
s=  1 force(s,n)=  (0.0155764850432-0j)
actual force: n=  65 MOL[i].f[n]=  0.0192718067051
all forces: n= 

s=  0 force(s,n)=  (0.0192718067051-0j)
s=  1 force(s,n)=  (0.0199030139801-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0229292562268
all forces: n= 

s=  0 force(s,n)=  (-0.0229292562268-0j)
s=  1 force(s,n)=  (-0.0362492797602-0j)
actual force: n=  67 MOL[i].f[n]=  -0.029822052502
all forces: n= 

s=  0 force(s,n)=  (-0.029822052502-0j)
s=  1 force(s,n)=  (-0.00524715352837-0j)
actual force: n=  68 MOL[i].f[n]=  0.0741556903115
all forces: n= 

s=  0 force(s,n)=  (0.0741556903115-0j)
s=  1 force(s,n)=  (0.0593505290592-0j)
actual force: n=  69 MOL[i].f[n]=  0.0075663707284
all forces: n= 

s=  0 force(s,n)=  (0.0075663707284-0j)
s=  1 force(s,n)=  (0.00490948298404-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00414750107897
all forces: n= 

s=  0 force(s,n)=  (-0.00414750107897-0j)
s=  1 force(s,n)=  (-0.00117173313232-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0324012772787
all forces: n= 

s=  0 force(s,n)=  (-0.0324012772787-0j)
s=  1 force(s,n)=  (-0.0330166703939-0j)
actual force: n=  72 MOL[i].f[n]=  0.000848709946713
all forces: n= 

s=  0 force(s,n)=  (0.000848709946713-0j)
s=  1 force(s,n)=  (0.0019485706279-0j)
actual force: n=  73 MOL[i].f[n]=  -0.000254724448369
all forces: n= 

s=  0 force(s,n)=  (-0.000254724448369-0j)
s=  1 force(s,n)=  (0.00578770095328-0j)
actual force: n=  74 MOL[i].f[n]=  0.00894941682512
all forces: n= 

s=  0 force(s,n)=  (0.00894941682512-0j)
s=  1 force(s,n)=  (0.0113545830939-0j)
actual force: n=  75 MOL[i].f[n]=  0.0246005684616
all forces: n= 

s=  0 force(s,n)=  (0.0246005684616-0j)
s=  1 force(s,n)=  (0.0241061036799-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0338743957756
all forces: n= 

s=  0 force(s,n)=  (-0.0338743957756-0j)
s=  1 force(s,n)=  (-0.0314143394475-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0249515198769
all forces: n= 

s=  0 force(s,n)=  (-0.0249515198769-0j)
s=  1 force(s,n)=  (-0.0254912093418-0j)
half  4.88044138624 -11.7997202056 -0.0315662467468 -113.547183313
end  4.88044138624 -12.1153826731 -0.0315662467468 0.196395728123
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.88044138624 -12.1153826731 -0.0315662467468
n= 0 D(0,1,n)=  0.846635050164
n= 1 D(0,1,n)=  1.01523891269
n= 2 D(0,1,n)=  -0.734871573444
n= 3 D(0,1,n)=  0.876778583147
n= 4 D(0,1,n)=  -1.30371941265
n= 5 D(0,1,n)=  -0.373398949299
n= 6 D(0,1,n)=  1.79069865587
n= 7 D(0,1,n)=  0.782953863187
n= 8 D(0,1,n)=  -1.83063539714
n= 9 D(0,1,n)=  -1.96037611858
n= 10 D(0,1,n)=  -3.58477635377
n= 11 D(0,1,n)=  5.50797847655
n= 12 D(0,1,n)=  -1.51744931848
n= 13 D(0,1,n)=  2.90471622271
n= 14 D(0,1,n)=  -2.17517339966
n= 15 D(0,1,n)=  -0.615755929583
n= 16 D(0,1,n)=  0.0900812304114
n= 17 D(0,1,n)=  1.21398169097
n= 18 D(0,1,n)=  0.691277404247
n= 19 D(0,1,n)=  0.581075817117
n= 20 D(0,1,n)=  0.418170776092
n= 21 D(0,1,n)=  -0.0829591932342
n= 22 D(0,1,n)=  1.73930241571
n= 23 D(0,1,n)=  0.78716949913
n= 24 D(0,1,n)=  -0.194143834263
n= 25 D(0,1,n)=  -0.418028321985
n= 26 D(0,1,n)=  -0.511159136235
n= 27 D(0,1,n)=  -0.104181608342
n= 28 D(0,1,n)=  0.279204403616
n= 29 D(0,1,n)=  0.249208569825
n= 30 D(0,1,n)=  0.227110337743
n= 31 D(0,1,n)=  -0.724353584618
n= 32 D(0,1,n)=  -1.537422474
n= 33 D(0,1,n)=  1.66525035348
n= 34 D(0,1,n)=  -1.24764960231
n= 35 D(0,1,n)=  -2.28717046579
n= 36 D(0,1,n)=  -0.482104948339
n= 37 D(0,1,n)=  0.194254495422
n= 38 D(0,1,n)=  -0.192895632957
n= 39 D(0,1,n)=  1.81866066984
n= 40 D(0,1,n)=  1.64302305332
n= 41 D(0,1,n)=  2.85105342783
n= 42 D(0,1,n)=  -0.272792703019
n= 43 D(0,1,n)=  -1.24798611503
n= 44 D(0,1,n)=  -0.102283445931
n= 45 D(0,1,n)=  -0.0951323448524
n= 46 D(0,1,n)=  2.2966180455
n= 47 D(0,1,n)=  -0.836512958223
n= 48 D(0,1,n)=  -3.17102704573
n= 49 D(0,1,n)=  -1.66656061393
n= 50 D(0,1,n)=  1.31042186458
n= 51 D(0,1,n)=  1.87007072429
n= 52 D(0,1,n)=  0.875719785224
n= 53 D(0,1,n)=  0.951590822671
n= 54 D(0,1,n)=  4.21533323629
n= 55 D(0,1,n)=  -4.55997493914
n= 56 D(0,1,n)=  3.07557585392
n= 57 D(0,1,n)=  -1.17962900915
n= 58 D(0,1,n)=  0.943185735943
n= 59 D(0,1,n)=  3.56389468609
n= 60 D(0,1,n)=  -2.90795475676
n= 61 D(0,1,n)=  -0.686897599759
n= 62 D(0,1,n)=  -1.72303900718
n= 63 D(0,1,n)=  -0.513899674177
n= 64 D(0,1,n)=  0.473858069929
n= 65 D(0,1,n)=  0.350619409821
n= 66 D(0,1,n)=  -2.98179313396
n= 67 D(0,1,n)=  0.249852751959
n= 68 D(0,1,n)=  -7.60851941122
n= 69 D(0,1,n)=  2.01560145813
n= 70 D(0,1,n)=  1.10860934849
n= 71 D(0,1,n)=  -0.237830236541
n= 72 D(0,1,n)=  0.0769988955492
n= 73 D(0,1,n)=  0.185303184816
n= 74 D(0,1,n)=  -0.260888555713
n= 75 D(0,1,n)=  -0.0152157502861
n= 76 D(0,1,n)=  0.0769492071424
n= 77 D(0,1,n)=  0.132135565841
v=  [0.00010894961847636682, -3.0577818916613248e-05, -0.00016065740523511088, -0.00056777423179105331, 0.00080514379321930255, 0.0003190953757126231, -0.0005751665794429088, -0.00019353608756646746, -0.00040649689839489489, 6.619093291726662e-05, -0.00022903055986223672, -0.00010046935522822523, -0.001016343389383192, -0.0009975980238795723, 0.00070978536381189619, 0.00078833083372972215, 0.0008667292674262167, 5.7607379676652713e-05, -0.0010150416392970334, -0.0027982037354269606, 0.0022984250607415665, -0.0011736826203181153, -0.0024541329626855532, -0.00090938848395537958, 0.0016179857567438991, -0.00010671064017954844, 0.0011679196865122265, -7.409281006994974e-05, -0.0021820185337337434, -0.0013132738579428203, -0.0008975163929904993, -0.00028129617434292134, -0.0013206700625826727, 0.00070034834624210286, 7.8306229635985038e-05, -0.00016607804238857193, 0.00020366176990025051, -0.00012016579285504609, -0.0016315654238752367, -0.00071347536701260952, 0.00034648135419319598, -0.00014236180225381392, 0.0029587484845845346, -0.0030389737663319917, 0.0024665395426272216, 0.00066863079571670501, -0.00020681448234854811, -4.8245545828088019e-05, -0.00041945351493646052, 0.0004742488007610184, -0.00019948147163926635, 0.00049062267289911655, -6.1117084751527429e-05, 0.00013275938608031272, -8.388269130805531e-05, 0.00028117110955341434, -0.0010313749802353346, -0.0019871678350833668, 0.00027535870907842945, -0.00085446059980845228, 0.0010468428933453073, -0.00033496858384278368, 0.00032009104239870959, -0.0010057819561386163, 0.0016988887341031801, 0.00085806883855826842, -0.00055756864276980389, -0.00011489281560917159, 0.00071151224864285606, 0.0020933983979637976, 0.00054958568851139677, -0.00089745125527051475, -0.00019645379927596307, -0.00042313958950786885, 0.00054823281712994948, 0.00026156552453816454, -0.00010550772785860022, 0.00024979759896746098]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999764
Pold_max = 1.9998826
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9998826
den_err = 1.9986720
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999903
Pold_max = 1.9999764
den_err = 1.9999079
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999996
den_err = 1.9999962
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999909
Pold_max = 1.9999903
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999965
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999909
Pold_max = 1.9999909
den_err = 1.9999965
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999694
Pold_max = 1.9999997
den_err = 0.39999929
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999076
Pold_max = 1.6003686
den_err = 0.31998980
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9235203
Pold_max = 1.5655124
den_err = 0.25597950
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5766412
Pold_max = 1.4323387
den_err = 0.18846466
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5446052
Pold_max = 1.3518342
den_err = 0.13488931
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5235421
Pold_max = 1.3465424
den_err = 0.10934766
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5095369
Pold_max = 1.3759575
den_err = 0.088201544
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5001368
Pold_max = 1.3960998
den_err = 0.070989910
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4937905
Pold_max = 1.4099013
den_err = 0.057075507
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4895018
Pold_max = 1.4193198
den_err = 0.045862621
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4866188
Pold_max = 1.4256890
den_err = 0.036841898
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4847077
Pold_max = 1.4348007
den_err = 0.029591610
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4834746
Pold_max = 1.4451643
den_err = 0.023767505
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4827175
Pold_max = 1.4530730
den_err = 0.019090560
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4822955
Pold_max = 1.4591533
den_err = 0.015335507
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4821094
Pold_max = 1.4638662
den_err = 0.012320887
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4820886
Pold_max = 1.4675520
den_err = 0.0099007419
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4821825
Pold_max = 1.4704635
den_err = 0.0079577752
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4823545
Pold_max = 1.4727885
den_err = 0.0063977812
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4825783
Pold_max = 1.4746673
den_err = 0.0051451308
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4828347
Pold_max = 1.4762048
den_err = 0.0041391254
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4831100
Pold_max = 1.4774795
den_err = 0.0033977698
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4833941
Pold_max = 1.4785505
den_err = 0.0029803874
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4836800
Pold_max = 1.4794624
den_err = 0.0026153207
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4839625
Pold_max = 1.4802488
den_err = 0.0022967253
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4842381
Pold_max = 1.4809350
den_err = 0.0020190522
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4845044
Pold_max = 1.4815405
den_err = 0.0017771904
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4847600
Pold_max = 1.4820800
den_err = 0.0015665276
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4850038
Pold_max = 1.4825649
den_err = 0.0013829615
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4852353
Pold_max = 1.4830039
den_err = 0.0012228804
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4854546
Pold_max = 1.4834039
den_err = 0.0010831288
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4856615
Pold_max = 1.4837702
den_err = 0.00096096520
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4858564
Pold_max = 1.4841070
den_err = 0.00085401704
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4860396
Pold_max = 1.4844179
den_err = 0.00076023713
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4862116
Pold_max = 1.4847056
den_err = 0.00067786239
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4863728
Pold_max = 1.4849724
den_err = 0.00060537623
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4865239
Pold_max = 1.4852202
den_err = 0.00054147484
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4866653
Pold_max = 1.4854508
den_err = 0.00048503747
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4867975
Pold_max = 1.4856654
den_err = 0.00043510037
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4869211
Pold_max = 1.4858654
den_err = 0.00039083426
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4870366
Pold_max = 1.4860518
den_err = 0.00035152483
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4871445
Pold_max = 1.4862257
den_err = 0.00031655608
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4872452
Pold_max = 1.4863878
den_err = 0.00028539599
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4873393
Pold_max = 1.4865392
den_err = 0.00025758437
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4874270
Pold_max = 1.4866804
den_err = 0.00023272241
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4875090
Pold_max = 1.4868122
den_err = 0.00021046392
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4875854
Pold_max = 1.4869351
den_err = 0.00019050773
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4876567
Pold_max = 1.4870499
den_err = 0.00017259135
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4877232
Pold_max = 1.4871570
den_err = 0.00015648555
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4877853
Pold_max = 1.4872569
den_err = 0.00014198967
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4878432
Pold_max = 1.4873502
den_err = 0.00012892776
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4878972
Pold_max = 1.4874372
den_err = 0.00011714517
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4879476
Pold_max = 1.4875184
den_err = 0.00010650575
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4879946
Pold_max = 1.4875942
den_err = 9.6889321e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4880384
Pold_max = 1.4876649
den_err = 8.8189676e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4880793
Pold_max = 1.4877308
den_err = 8.0312722e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4881175
Pold_max = 1.4877923
den_err = 7.3174971e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4881531
Pold_max = 1.4878497
den_err = 6.6702204e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4881863
Pold_max = 1.4879033
den_err = 6.0828338e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4882172
Pold_max = 1.4879532
den_err = 5.5494433e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4882461
Pold_max = 1.4879998
den_err = 5.0651574e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4882731
Pold_max = 1.4880433
den_err = 4.6420105e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4882982
Pold_max = 1.4880839
den_err = 4.2551169e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4883217
Pold_max = 1.4881217
den_err = 3.9012508e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4883436
Pold_max = 1.4881570
den_err = 3.5774898e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4883640
Pold_max = 1.4881900
den_err = 3.2811844e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4883831
Pold_max = 1.4882207
den_err = 3.0099305e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4884009
Pold_max = 1.4882493
den_err = 2.7615448e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4884175
Pold_max = 1.4882761
den_err = 2.5340432e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4884330
Pold_max = 1.4883011
den_err = 2.3284135e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4884474
Pold_max = 1.4883243
den_err = 2.1725492e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4884609
Pold_max = 1.4883461
den_err = 2.0271713e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4884735
Pold_max = 1.4883663
den_err = 1.8915723e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4884853
Pold_max = 1.4883852
den_err = 1.7650921e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4884962
Pold_max = 1.4884029
den_err = 1.6471151e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4885065
Pold_max = 1.4884194
den_err = 1.5370670e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4885160
Pold_max = 1.4884347
den_err = 1.4344122e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4885249
Pold_max = 1.4884491
den_err = 1.3386515e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4885333
Pold_max = 1.4884625
den_err = 1.2493192e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4885410
Pold_max = 1.4884750
den_err = 1.1659813e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4885483
Pold_max = 1.4884866
den_err = 1.0882332e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4885551
Pold_max = 1.4884975
den_err = 1.0156976e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4885614
Pold_max = 1.4885077
den_err = 9.4802287e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.8030000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1350000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.59022
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7770000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.89321
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.8080000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.523
actual force: n=  0 MOL[i].f[n]=  -0.042855758634
all forces: n= 

s=  0 force(s,n)=  (-0.042855758634-0j)
s=  1 force(s,n)=  (-0.0499864657919-0j)
actual force: n=  1 MOL[i].f[n]=  0.018467897544
all forces: n= 

s=  0 force(s,n)=  (0.018467897544-0j)
s=  1 force(s,n)=  (0.017483343456-0j)
actual force: n=  2 MOL[i].f[n]=  0.0748129737616
all forces: n= 

s=  0 force(s,n)=  (0.0748129737616-0j)
s=  1 force(s,n)=  (0.0781941223432-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0451073006791
all forces: n= 

s=  0 force(s,n)=  (-0.0451073006791-0j)
s=  1 force(s,n)=  (-0.0394718183554-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0491321314146
all forces: n= 

s=  0 force(s,n)=  (-0.0491321314146-0j)
s=  1 force(s,n)=  (-0.0515082228115-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0991834036911
all forces: n= 

s=  0 force(s,n)=  (-0.0991834036911-0j)
s=  1 force(s,n)=  (-0.0945018666864-0j)
actual force: n=  6 MOL[i].f[n]=  0.135447558282
all forces: n= 

s=  0 force(s,n)=  (0.135447558282-0j)
s=  1 force(s,n)=  (0.0969392178403-0j)
actual force: n=  7 MOL[i].f[n]=  -0.00230811790975
all forces: n= 

s=  0 force(s,n)=  (-0.00230811790975-0j)
s=  1 force(s,n)=  (-0.0136493221047-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0411996611622
all forces: n= 

s=  0 force(s,n)=  (-0.0411996611622-0j)
s=  1 force(s,n)=  (-0.0289821500074-0j)
actual force: n=  9 MOL[i].f[n]=  0.0562695083669
all forces: n= 

s=  0 force(s,n)=  (0.0562695083669-0j)
s=  1 force(s,n)=  (0.0599154878526-0j)
actual force: n=  10 MOL[i].f[n]=  0.0207477871852
all forces: n= 

s=  0 force(s,n)=  (0.0207477871852-0j)
s=  1 force(s,n)=  (0.0228896121112-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0957297564004
all forces: n= 

s=  0 force(s,n)=  (-0.0957297564004-0j)
s=  1 force(s,n)=  (-0.102310375887-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0233055963019
all forces: n= 

s=  0 force(s,n)=  (-0.0233055963019-0j)
s=  1 force(s,n)=  (-0.0268972346211-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0143022870002
all forces: n= 

s=  0 force(s,n)=  (-0.0143022870002-0j)
s=  1 force(s,n)=  (-0.0135141948987-0j)
actual force: n=  14 MOL[i].f[n]=  0.0711594194592
all forces: n= 

s=  0 force(s,n)=  (0.0711594194592-0j)
s=  1 force(s,n)=  (0.0727143099631-0j)
actual force: n=  15 MOL[i].f[n]=  0.0155781753642
all forces: n= 

s=  0 force(s,n)=  (0.0155781753642-0j)
s=  1 force(s,n)=  (0.0185853522019-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0055415703008
all forces: n= 

s=  0 force(s,n)=  (-0.0055415703008-0j)
s=  1 force(s,n)=  (-0.00664795751425-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0702218266161
all forces: n= 

s=  0 force(s,n)=  (-0.0702218266161-0j)
s=  1 force(s,n)=  (-0.0712896663099-0j)
actual force: n=  18 MOL[i].f[n]=  0.0753499179104
all forces: n= 

s=  0 force(s,n)=  (0.0753499179104-0j)
s=  1 force(s,n)=  (0.0735344898712-0j)
actual force: n=  19 MOL[i].f[n]=  0.0395869803465
all forces: n= 

s=  0 force(s,n)=  (0.0395869803465-0j)
s=  1 force(s,n)=  (0.040549490167-0j)
actual force: n=  20 MOL[i].f[n]=  0.00851594371102
all forces: n= 

s=  0 force(s,n)=  (0.00851594371102-0j)
s=  1 force(s,n)=  (0.00844848074397-0j)
actual force: n=  21 MOL[i].f[n]=  0.0210063169558
all forces: n= 

s=  0 force(s,n)=  (0.0210063169558-0j)
s=  1 force(s,n)=  (0.019001452674-0j)
actual force: n=  22 MOL[i].f[n]=  0.0508747469448
all forces: n= 

s=  0 force(s,n)=  (0.0508747469448-0j)
s=  1 force(s,n)=  (0.0501040099623-0j)
actual force: n=  23 MOL[i].f[n]=  0.0586187885684
all forces: n= 

s=  0 force(s,n)=  (0.0586187885684-0j)
s=  1 force(s,n)=  (0.0590454569281-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0606402582263
all forces: n= 

s=  0 force(s,n)=  (-0.0606402582263-0j)
s=  1 force(s,n)=  (-0.0583709161224-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0304177897253
all forces: n= 

s=  0 force(s,n)=  (-0.0304177897253-0j)
s=  1 force(s,n)=  (-0.0307739990976-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00223459171902
all forces: n= 

s=  0 force(s,n)=  (-0.00223459171902-0j)
s=  1 force(s,n)=  (-9.91045021165e-05-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0227847065594
all forces: n= 

s=  0 force(s,n)=  (-0.0227847065594-0j)
s=  1 force(s,n)=  (-0.0224406596344-0j)
actual force: n=  28 MOL[i].f[n]=  -0.020512561613
all forces: n= 

s=  0 force(s,n)=  (-0.020512561613-0j)
s=  1 force(s,n)=  (-0.0203156629425-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0021879997351
all forces: n= 

s=  0 force(s,n)=  (-0.0021879997351-0j)
s=  1 force(s,n)=  (-0.0019282255733-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0100698608247
all forces: n= 

s=  0 force(s,n)=  (-0.0100698608247-0j)
s=  1 force(s,n)=  (-0.0101892837949-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00133348055395
all forces: n= 

s=  0 force(s,n)=  (-0.00133348055395-0j)
s=  1 force(s,n)=  (-0.00181163542269-0j)
actual force: n=  32 MOL[i].f[n]=  0.00194650234061
all forces: n= 

s=  0 force(s,n)=  (0.00194650234061-0j)
s=  1 force(s,n)=  (0.0022688884993-0j)
actual force: n=  33 MOL[i].f[n]=  -0.150800431017
all forces: n= 

s=  0 force(s,n)=  (-0.150800431017-0j)
s=  1 force(s,n)=  (-0.0568938189023-0j)
actual force: n=  34 MOL[i].f[n]=  0.019190083062
all forces: n= 

s=  0 force(s,n)=  (0.019190083062-0j)
s=  1 force(s,n)=  (0.0203458486205-0j)
actual force: n=  35 MOL[i].f[n]=  0.138629742317
all forces: n= 

s=  0 force(s,n)=  (0.138629742317-0j)
s=  1 force(s,n)=  (0.226289085512-0j)
actual force: n=  36 MOL[i].f[n]=  0.0423293681191
all forces: n= 

s=  0 force(s,n)=  (0.0423293681191-0j)
s=  1 force(s,n)=  (0.0306968106693-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0351509033111
all forces: n= 

s=  0 force(s,n)=  (-0.0351509033111-0j)
s=  1 force(s,n)=  (-0.0382511101126-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0181277648908
all forces: n= 

s=  0 force(s,n)=  (-0.0181277648908-0j)
s=  1 force(s,n)=  (-0.0179692390388-0j)
actual force: n=  39 MOL[i].f[n]=  0.0324562033526
all forces: n= 

s=  0 force(s,n)=  (0.0324562033526-0j)
s=  1 force(s,n)=  (-0.0529903275796-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0455349776469
all forces: n= 

s=  0 force(s,n)=  (-0.0455349776469-0j)
s=  1 force(s,n)=  (-0.0523887082533-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0306284913764
all forces: n= 

s=  0 force(s,n)=  (-0.0306284913764-0j)
s=  1 force(s,n)=  (-0.131803586307-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0391929945482
all forces: n= 

s=  0 force(s,n)=  (-0.0391929945482-0j)
s=  1 force(s,n)=  (-0.026421434829-0j)
actual force: n=  43 MOL[i].f[n]=  0.0608961064346
all forces: n= 

s=  0 force(s,n)=  (0.0608961064346-0j)
s=  1 force(s,n)=  (0.0688607211901-0j)
actual force: n=  44 MOL[i].f[n]=  0.0099438095863
all forces: n= 

s=  0 force(s,n)=  (0.0099438095863-0j)
s=  1 force(s,n)=  (0.0141810690062-0j)
actual force: n=  45 MOL[i].f[n]=  0.131726059425
all forces: n= 

s=  0 force(s,n)=  (0.131726059425-0j)
s=  1 force(s,n)=  (0.147204236905-0j)
actual force: n=  46 MOL[i].f[n]=  0.0414633901431
all forces: n= 

s=  0 force(s,n)=  (0.0414633901431-0j)
s=  1 force(s,n)=  (0.0458196849665-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0470318947616
all forces: n= 

s=  0 force(s,n)=  (-0.0470318947616-0j)
s=  1 force(s,n)=  (-0.0334611158019-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0557973731014
all forces: n= 

s=  0 force(s,n)=  (-0.0557973731014-0j)
s=  1 force(s,n)=  (-0.0158926279402-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0312701435069
all forces: n= 

s=  0 force(s,n)=  (-0.0312701435069-0j)
s=  1 force(s,n)=  (-0.0159275488398-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0878942041272
all forces: n= 

s=  0 force(s,n)=  (-0.0878942041272-0j)
s=  1 force(s,n)=  (-0.166863008462-0j)
actual force: n=  51 MOL[i].f[n]=  -0.218163757784
all forces: n= 

s=  0 force(s,n)=  (-0.218163757784-0j)
s=  1 force(s,n)=  (-0.167380967962-0j)
actual force: n=  52 MOL[i].f[n]=  -0.109210885178
all forces: n= 

s=  0 force(s,n)=  (-0.109210885178-0j)
s=  1 force(s,n)=  (-0.0787245812305-0j)
actual force: n=  53 MOL[i].f[n]=  0.0733499610514
all forces: n= 

s=  0 force(s,n)=  (0.0733499610514-0j)
s=  1 force(s,n)=  (0.0131940691998-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0905205043227
all forces: n= 

s=  0 force(s,n)=  (-0.0905205043227-0j)
s=  1 force(s,n)=  (-0.123626837403-0j)
actual force: n=  55 MOL[i].f[n]=  0.0612947753934
all forces: n= 

s=  0 force(s,n)=  (0.0612947753934-0j)
s=  1 force(s,n)=  (0.0395000238517-0j)
actual force: n=  56 MOL[i].f[n]=  0.109716896306
all forces: n= 

s=  0 force(s,n)=  (0.109716896306-0j)
s=  1 force(s,n)=  (0.182870264232-0j)
actual force: n=  57 MOL[i].f[n]=  0.0410032618692
all forces: n= 

s=  0 force(s,n)=  (0.0410032618692-0j)
s=  1 force(s,n)=  (0.0411532927664-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00974789374168
all forces: n= 

s=  0 force(s,n)=  (-0.00974789374168-0j)
s=  1 force(s,n)=  (-0.00710540840884-0j)
actual force: n=  59 MOL[i].f[n]=  0.00391064991974
all forces: n= 

s=  0 force(s,n)=  (0.00391064991974-0j)
s=  1 force(s,n)=  (0.00326555511833-0j)
actual force: n=  60 MOL[i].f[n]=  0.0753707398883
all forces: n= 

s=  0 force(s,n)=  (0.0753707398883-0j)
s=  1 force(s,n)=  (0.0657935476568-0j)
actual force: n=  61 MOL[i].f[n]=  0.108292354951
all forces: n= 

s=  0 force(s,n)=  (0.108292354951-0j)
s=  1 force(s,n)=  (0.0488612420737-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0844263270875
all forces: n= 

s=  0 force(s,n)=  (-0.0844263270875-0j)
s=  1 force(s,n)=  (-0.0132810055925-0j)
actual force: n=  63 MOL[i].f[n]=  0.119046990407
all forces: n= 

s=  0 force(s,n)=  (0.119046990407-0j)
s=  1 force(s,n)=  (0.117159132036-0j)
actual force: n=  64 MOL[i].f[n]=  0.0163507099788
all forces: n= 

s=  0 force(s,n)=  (0.0163507099788-0j)
s=  1 force(s,n)=  (0.022127001006-0j)
actual force: n=  65 MOL[i].f[n]=  0.0198837350053
all forces: n= 

s=  0 force(s,n)=  (0.0198837350053-0j)
s=  1 force(s,n)=  (0.0200680923453-0j)
actual force: n=  66 MOL[i].f[n]=  0.0160706379892
all forces: n= 

s=  0 force(s,n)=  (0.0160706379892-0j)
s=  1 force(s,n)=  (-0.0151037786318-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0456912731451
all forces: n= 

s=  0 force(s,n)=  (-0.0456912731451-0j)
s=  1 force(s,n)=  (-0.0207043229492-0j)
actual force: n=  68 MOL[i].f[n]=  0.0477880524021
all forces: n= 

s=  0 force(s,n)=  (0.0477880524021-0j)
s=  1 force(s,n)=  (0.0205510948401-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0237412753289
all forces: n= 

s=  0 force(s,n)=  (-0.0237412753289-0j)
s=  1 force(s,n)=  (-0.0260376096723-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0057029939922
all forces: n= 

s=  0 force(s,n)=  (-0.0057029939922-0j)
s=  1 force(s,n)=  (-0.00311675712879-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0308952430886
all forces: n= 

s=  0 force(s,n)=  (-0.0308952430886-0j)
s=  1 force(s,n)=  (-0.03155688415-0j)
actual force: n=  72 MOL[i].f[n]=  0.00318181003088
all forces: n= 

s=  0 force(s,n)=  (0.00318181003088-0j)
s=  1 force(s,n)=  (0.00416190654613-0j)
actual force: n=  73 MOL[i].f[n]=  0.000193272167085
all forces: n= 

s=  0 force(s,n)=  (0.000193272167085-0j)
s=  1 force(s,n)=  (0.00615691033155-0j)
actual force: n=  74 MOL[i].f[n]=  0.0107038100506
all forces: n= 

s=  0 force(s,n)=  (0.0107038100506-0j)
s=  1 force(s,n)=  (0.0131068238942-0j)
actual force: n=  75 MOL[i].f[n]=  0.0181432693662
all forces: n= 

s=  0 force(s,n)=  (0.0181432693662-0j)
s=  1 force(s,n)=  (0.0175588542197-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0315010951114
all forces: n= 

s=  0 force(s,n)=  (-0.0315010951114-0j)
s=  1 force(s,n)=  (-0.0282584560216-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0192191198224
all forces: n= 

s=  0 force(s,n)=  (-0.0192191198224-0j)
s=  1 force(s,n)=  (-0.0201510843075-0j)
half  4.8690859016 -12.4310451405 -0.0451073006791 -113.538809556
end  4.8690859016 -12.8821181473 -0.0451073006791 0.188637670886
Hopping probability matrix = 

     0.76465653     0.23534347
     0.24949254     0.75050746
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.8690859016 -12.8821181473 -0.0451073006791
n= 0 D(0,1,n)=  -0.474119732767
n= 1 D(0,1,n)=  0.62967282427
n= 2 D(0,1,n)=  1.42846773589
n= 3 D(0,1,n)=  -0.0385534317045
n= 4 D(0,1,n)=  -2.03576563244
n= 5 D(0,1,n)=  -1.48565944853
n= 6 D(0,1,n)=  1.27299251256
n= 7 D(0,1,n)=  0.464787055921
n= 8 D(0,1,n)=  -1.70706298644
n= 9 D(0,1,n)=  1.61493661496
n= 10 D(0,1,n)=  -1.80423424659
n= 11 D(0,1,n)=  7.3712694618
n= 12 D(0,1,n)=  -4.48368560593
n= 13 D(0,1,n)=  -0.0731814241829
n= 14 D(0,1,n)=  -4.54579478039
n= 15 D(0,1,n)=  1.0095631514
n= 16 D(0,1,n)=  -0.28081253046
n= 17 D(0,1,n)=  -1.99511825203
n= 18 D(0,1,n)=  -0.807519376757
n= 19 D(0,1,n)=  -0.0677653610911
n= 20 D(0,1,n)=  0.0362815386262
n= 21 D(0,1,n)=  0.835337908317
n= 22 D(0,1,n)=  2.63310050117
n= 23 D(0,1,n)=  2.73538604166
n= 24 D(0,1,n)=  -0.814589207336
n= 25 D(0,1,n)=  -0.888595224601
n= 26 D(0,1,n)=  -1.04825477118
n= 27 D(0,1,n)=  0.134574080676
n= 28 D(0,1,n)=  3.38365820931
n= 29 D(0,1,n)=  2.74507124405
n= 30 D(0,1,n)=  0.309208897479
n= 31 D(0,1,n)=  0.015076418795
n= 32 D(0,1,n)=  -0.271478208793
n= 33 D(0,1,n)=  1.54655299525
n= 34 D(0,1,n)=  -1.31721926756
n= 35 D(0,1,n)=  5.31900377095
n= 36 D(0,1,n)=  -0.0447496902279
n= 37 D(0,1,n)=  -1.65434469807
n= 38 D(0,1,n)=  1.21204345599
n= 39 D(0,1,n)=  -5.91722722048
n= 40 D(0,1,n)=  0.516802131558
n= 41 D(0,1,n)=  -8.26612283834
n= 42 D(0,1,n)=  -0.987248478345
n= 43 D(0,1,n)=  -0.918310373067
n= 44 D(0,1,n)=  -0.228730566708
n= 45 D(0,1,n)=  7.11655251664
n= 46 D(0,1,n)=  0.228223424425
n= 47 D(0,1,n)=  -5.35376740849
n= 48 D(0,1,n)=  13.647289586
n= 49 D(0,1,n)=  0.0336606481691
n= 50 D(0,1,n)=  10.6197514561
n= 51 D(0,1,n)=  1.93264635826
n= 52 D(0,1,n)=  3.20808009149
n= 53 D(0,1,n)=  -0.605670362425
n= 54 D(0,1,n)=  -2.09310923536
n= 55 D(0,1,n)=  0.0137675101452
n= 56 D(0,1,n)=  3.35641692534
n= 57 D(0,1,n)=  -9.49421848533
n= 58 D(0,1,n)=  -1.1423979129
n= 59 D(0,1,n)=  -4.75763077784
n= 60 D(0,1,n)=  1.40924476328
n= 61 D(0,1,n)=  -2.65364911866
n= 62 D(0,1,n)=  -2.07194456319
n= 63 D(0,1,n)=  0.941569922551
n= 64 D(0,1,n)=  -0.293552669962
n= 65 D(0,1,n)=  0.0387354506212
n= 66 D(0,1,n)=  -9.49509352858
n= 67 D(0,1,n)=  -0.810988423329
n= 68 D(0,1,n)=  -4.00474529507
n= 69 D(0,1,n)=  2.6130786011
n= 70 D(0,1,n)=  2.73819393047
n= 71 D(0,1,n)=  0.387065669031
n= 72 D(0,1,n)=  0.433497422471
n= 73 D(0,1,n)=  0.138530853261
n= 74 D(0,1,n)=  0.7879549914
n= 75 D(0,1,n)=  -0.166931338101
n= 76 D(0,1,n)=  -0.062736716063
n= 77 D(0,1,n)=  0.304532517959
v=  [6.980183136569988e-05, -1.3707803206286922e-05, -9.2317409321213551e-05, -0.00060897875273307751, 0.0007602626784701782, 0.00022849353137774776, -0.00045143823241801346, -0.00019564450219818348, -0.00044413187711467381, 0.00011759188356158241, -0.00021007791541885311, -0.00018791636919258692, -0.0010376325358501587, -0.0010106628465434741, 0.00077478791872405796, 0.00080256115217857836, 0.00086166716559184318, -6.538704922290288e-06, -0.00019485297979413428, -0.0023672969309523305, 0.0023911216508698246, -0.00094502752124343413, -0.0019003580992695975, -0.00027131923383690308, 0.00095791268054381986, -0.00043781022026834557, 0.0011435960132105613, -0.00032210579334012444, -0.0024052990744283893, -0.0013370903745296291, -0.0010071274699531062, -0.00029581119517309068, -0.0012994822605288104, 0.00058222473333231978, 9.3338029797585887e-05, -5.7487861917758933e-05, 0.0006644196400872617, -0.00050278561602884919, -0.0018288873002343276, -0.00068805207096832863, 0.00031081331241668644, -0.00016635343168728252, 0.0025321302406391966, -0.0023761157660766403, 0.0025747785438247632, 0.00078895963589289172, -0.00016893859304109194, -9.1208140873039537e-05, -0.00047042318046411238, 0.00044568421667836482, -0.00027977088200341885, 0.00029133490814584989, -0.00016087881151555938, 0.00019976295226004485, -0.00016657116878060444, 0.00033716253041680456, -0.00093115102350407257, -0.0015408447159562686, 0.00016925226433792619, -0.0008118929261545486, 0.001115692396272518, -0.00023604591411359693, 0.00024296946096589314, 0.00029005212288396413, 0.0018768672544695628, 0.0010745045615449945, -0.00054288847061122333, -0.00015663078247552708, 0.00075516557695858011, 0.001834973102662541, 0.00048750823537899298, -0.0012337479456528643, -0.00016181959427098041, -0.00042103580964935065, 0.0006647444718257795, 0.00045905616810054819, -0.00044839915612765029, 4.0596254611378905e-05]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999768
Pold_max = 1.9998309
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9998309
den_err = 1.9990327
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999903
Pold_max = 1.9999768
den_err = 1.9999076
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999996
den_err = 1.9999961
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999911
Pold_max = 1.9999903
den_err = 1.9999962
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999911
Pold_max = 1.9999911
den_err = 1.9999963
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999695
Pold_max = 1.9999997
den_err = 0.39999926
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999080
Pold_max = 1.6003710
den_err = 0.31998967
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9236093
Pold_max = 1.5577139
den_err = 0.25597944
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5792489
Pold_max = 1.4265623
den_err = 0.18848398
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5481872
Pold_max = 1.3460867
den_err = 0.13499416
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5278538
Pold_max = 1.3470269
den_err = 0.10938382
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5143797
Pold_max = 1.3759627
den_err = 0.088206131
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5053657
Pold_max = 1.3957025
den_err = 0.070978989
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4993021
Pold_max = 1.4091738
den_err = 0.057056974
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4952224
Pold_max = 1.4183250
den_err = 0.045840689
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4924956
Pold_max = 1.4246478
den_err = 0.036818919
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4907023
Pold_max = 1.4387627
den_err = 0.029568920
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4895589
Pold_max = 1.4495093
den_err = 0.023745853
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4888706
Pold_max = 1.4577479
den_err = 0.019070343
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4885017
Pold_max = 1.4641101
den_err = 0.015316907
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4883570
Pold_max = 1.4690622
den_err = 0.012303954
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4883684
Pold_max = 1.4729501
den_err = 0.0098854465
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4884876
Pold_max = 1.4760315
den_err = 0.0079440404
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4886795
Pold_max = 1.4784989
den_err = 0.0063855043
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4889190
Pold_max = 1.4804966
den_err = 0.0051341968
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4891878
Pold_max = 1.4821332
den_err = 0.0041294159
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4894729
Pold_max = 1.4834903
den_err = 0.0033306101
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4897647
Pold_max = 1.4846298
den_err = 0.0029211743
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4900565
Pold_max = 1.4855984
den_err = 0.0025629596
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4903436
Pold_max = 1.4864317
den_err = 0.0022502904
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4906227
Pold_max = 1.4871566
den_err = 0.0019777596
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4908918
Pold_max = 1.4877940
den_err = 0.0017403752
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4911492
Pold_max = 1.4883598
den_err = 0.0015336247
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4913944
Pold_max = 1.4888662
den_err = 0.0013534888
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4916268
Pold_max = 1.4893228
den_err = 0.0011964257
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4918465
Pold_max = 1.4897371
den_err = 0.0010593385
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4920535
Pold_max = 1.4901150
den_err = 0.00093953449
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4922482
Pold_max = 1.4904613
den_err = 0.00083468260
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4924311
Pold_max = 1.4907798
den_err = 0.00074277042
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4926025
Pold_max = 1.4910735
den_err = 0.00066206434
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4927631
Pold_max = 1.4913450
den_err = 0.00059107274
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4929133
Pold_max = 1.4915965
den_err = 0.00052851312
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4930538
Pold_max = 1.4918298
den_err = 0.00047328289
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4931851
Pold_max = 1.4920465
den_err = 0.00042443392
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4933076
Pold_max = 1.4922480
den_err = 0.00038115034
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4934221
Pold_max = 1.4924354
den_err = 0.00034272946
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4935288
Pold_max = 1.4926098
den_err = 0.00030856537
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4936285
Pold_max = 1.4927723
den_err = 0.00027813485
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4937214
Pold_max = 1.4929236
den_err = 0.00025098537
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4938080
Pold_max = 1.4930646
den_err = 0.00022672493
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4938888
Pold_max = 1.4931959
den_err = 0.00020501326
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4939641
Pold_max = 1.4933184
den_err = 0.00018555450
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4940344
Pold_max = 1.4934324
den_err = 0.00016809086
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4940998
Pold_max = 1.4935388
den_err = 0.00015239726
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4941608
Pold_max = 1.4936379
den_err = 0.00013827683
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4942177
Pold_max = 1.4937303
den_err = 0.00012555694
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4942707
Pold_max = 1.4938164
den_err = 0.00011408599
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4943201
Pold_max = 1.4938967
den_err = 0.00010373053
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4943661
Pold_max = 1.4939715
den_err = 9.4372853e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4944090
Pold_max = 1.4940412
den_err = 8.5908973e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4944490
Pold_max = 1.4941062
den_err = 7.8246821e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4944863
Pold_max = 1.4941667
den_err = 7.1304741e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4945211
Pold_max = 1.4942232
den_err = 6.5010185e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4945535
Pold_max = 1.4942758
den_err = 5.9298586e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4945837
Pold_max = 1.4943249
den_err = 5.4112389e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4946118
Pold_max = 1.4943706
den_err = 4.9463570e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4946380
Pold_max = 1.4944132
den_err = 4.5357119e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4946625
Pold_max = 1.4944529
den_err = 4.1601086e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4946853
Pold_max = 1.4944900
den_err = 3.8164337e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4947066
Pold_max = 1.4945245
den_err = 3.5018672e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4947264
Pold_max = 1.4945566
den_err = 3.2138526e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4947449
Pold_max = 1.4945866
den_err = 2.9500705e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4947621
Pold_max = 1.4946146
den_err = 2.7617805e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4947781
Pold_max = 1.4946406
den_err = 2.5947236e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4947931
Pold_max = 1.4946649
den_err = 2.4372703e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4948071
Pold_max = 1.4946876
den_err = 2.2889358e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4948201
Pold_max = 1.4947087
den_err = 2.1492501e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4948322
Pold_max = 1.4947284
den_err = 2.0177587e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4948436
Pold_max = 1.4947467
den_err = 1.8940237e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4948541
Pold_max = 1.4947638
den_err = 1.7776247e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4948640
Pold_max = 1.4947798
den_err = 1.6681586e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4948732
Pold_max = 1.4947946
den_err = 1.5652404e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4948817
Pold_max = 1.4948085
den_err = 1.4685023e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4948897
Pold_max = 1.4948214
den_err = 1.3775941e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4948972
Pold_max = 1.4948335
den_err = 1.2921827e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4949041
Pold_max = 1.4948447
den_err = 1.2119514e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4949106
Pold_max = 1.4948552
den_err = 1.1365999e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4949166
Pold_max = 1.4948650
den_err = 1.0658435e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4949223
Pold_max = 1.4948741
den_err = 9.9941257e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.6940000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1350000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.33690
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7930000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.61501
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7610000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.383
actual force: n=  0 MOL[i].f[n]=  -0.0740366215826
all forces: n= 

s=  0 force(s,n)=  (-0.0740366215826-0j)
s=  1 force(s,n)=  (-0.0806408855184-0j)
actual force: n=  1 MOL[i].f[n]=  0.00556942654083
all forces: n= 

s=  0 force(s,n)=  (0.00556942654083-0j)
s=  1 force(s,n)=  (0.00407028313142-0j)
actual force: n=  2 MOL[i].f[n]=  0.0918605006654
all forces: n= 

s=  0 force(s,n)=  (0.0918605006654-0j)
s=  1 force(s,n)=  (0.0941018458231-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0556394517491
all forces: n= 

s=  0 force(s,n)=  (-0.0556394517491-0j)
s=  1 force(s,n)=  (-0.0528098908372-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0809937679113
all forces: n= 

s=  0 force(s,n)=  (-0.0809937679113-0j)
s=  1 force(s,n)=  (-0.0836121948479-0j)
actual force: n=  5 MOL[i].f[n]=  -0.139165392817
all forces: n= 

s=  0 force(s,n)=  (-0.139165392817-0j)
s=  1 force(s,n)=  (-0.134414048665-0j)
actual force: n=  6 MOL[i].f[n]=  0.15681520332
all forces: n= 

s=  0 force(s,n)=  (0.15681520332-0j)
s=  1 force(s,n)=  (0.122445707997-0j)
actual force: n=  7 MOL[i].f[n]=  0.0131953144481
all forces: n= 

s=  0 force(s,n)=  (0.0131953144481-0j)
s=  1 force(s,n)=  (0.00109018183308-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0377081024583
all forces: n= 

s=  0 force(s,n)=  (-0.0377081024583-0j)
s=  1 force(s,n)=  (-0.0272214903901-0j)
actual force: n=  9 MOL[i].f[n]=  0.0473444140136
all forces: n= 

s=  0 force(s,n)=  (0.0473444140136-0j)
s=  1 force(s,n)=  (0.0506362907798-0j)
actual force: n=  10 MOL[i].f[n]=  0.0151724180353
all forces: n= 

s=  0 force(s,n)=  (0.0151724180353-0j)
s=  1 force(s,n)=  (0.018339796248-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0902374879396
all forces: n= 

s=  0 force(s,n)=  (-0.0902374879396-0j)
s=  1 force(s,n)=  (-0.0946460447794-0j)
actual force: n=  12 MOL[i].f[n]=  0.0292019858933
all forces: n= 

s=  0 force(s,n)=  (0.0292019858933-0j)
s=  1 force(s,n)=  (0.0277567605518-0j)
actual force: n=  13 MOL[i].f[n]=  -0.00563631744997
all forces: n= 

s=  0 force(s,n)=  (-0.00563631744997-0j)
s=  1 force(s,n)=  (-0.00446993679231-0j)
actual force: n=  14 MOL[i].f[n]=  0.0296678681703
all forces: n= 

s=  0 force(s,n)=  (0.0296678681703-0j)
s=  1 force(s,n)=  (0.0309363868115-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0351348061354
all forces: n= 

s=  0 force(s,n)=  (-0.0351348061354-0j)
s=  1 force(s,n)=  (-0.0337676739838-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0360958384841
all forces: n= 

s=  0 force(s,n)=  (-0.0360958384841-0j)
s=  1 force(s,n)=  (-0.0371499406249-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0826410696548
all forces: n= 

s=  0 force(s,n)=  (-0.0826410696548-0j)
s=  1 force(s,n)=  (-0.0832145773854-0j)
actual force: n=  18 MOL[i].f[n]=  0.105258381755
all forces: n= 

s=  0 force(s,n)=  (0.105258381755-0j)
s=  1 force(s,n)=  (0.103540158067-0j)
actual force: n=  19 MOL[i].f[n]=  0.0615518922578
all forces: n= 

s=  0 force(s,n)=  (0.0615518922578-0j)
s=  1 force(s,n)=  (0.0624443362258-0j)
actual force: n=  20 MOL[i].f[n]=  0.00489655134554
all forces: n= 

s=  0 force(s,n)=  (0.00489655134554-0j)
s=  1 force(s,n)=  (0.00492910799599-0j)
actual force: n=  21 MOL[i].f[n]=  0.0267316266996
all forces: n= 

s=  0 force(s,n)=  (0.0267316266996-0j)
s=  1 force(s,n)=  (0.0248845880083-0j)
actual force: n=  22 MOL[i].f[n]=  0.0719893181247
all forces: n= 

s=  0 force(s,n)=  (0.0719893181247-0j)
s=  1 force(s,n)=  (0.071392130985-0j)
actual force: n=  23 MOL[i].f[n]=  0.0890512809078
all forces: n= 

s=  0 force(s,n)=  (0.0890512809078-0j)
s=  1 force(s,n)=  (0.0894075459456-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0673314261667
all forces: n= 

s=  0 force(s,n)=  (-0.0673314261667-0j)
s=  1 force(s,n)=  (-0.0652482997942-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0362648293181
all forces: n= 

s=  0 force(s,n)=  (-0.0362648293181-0j)
s=  1 force(s,n)=  (-0.0363711842827-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00151426502959
all forces: n= 

s=  0 force(s,n)=  (-0.00151426502959-0j)
s=  1 force(s,n)=  (0.000436999696506-0j)
actual force: n=  27 MOL[i].f[n]=  -0.018698619717
all forces: n= 

s=  0 force(s,n)=  (-0.018698619717-0j)
s=  1 force(s,n)=  (-0.0184046158308-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00340356787075
all forces: n= 

s=  0 force(s,n)=  (-0.00340356787075-0j)
s=  1 force(s,n)=  (-0.00312258906882-0j)
actual force: n=  29 MOL[i].f[n]=  0.0300742489999
all forces: n= 

s=  0 force(s,n)=  (0.0300742489999-0j)
s=  1 force(s,n)=  (0.03032400795-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0068058079559
all forces: n= 

s=  0 force(s,n)=  (-0.0068058079559-0j)
s=  1 force(s,n)=  (-0.00693259140652-0j)
actual force: n=  31 MOL[i].f[n]=  -0.000383335085657
all forces: n= 

s=  0 force(s,n)=  (-0.000383335085657-0j)
s=  1 force(s,n)=  (-0.000865826660703-0j)
actual force: n=  32 MOL[i].f[n]=  0.00176971586724
all forces: n= 

s=  0 force(s,n)=  (0.00176971586724-0j)
s=  1 force(s,n)=  (0.00209960891793-0j)
actual force: n=  33 MOL[i].f[n]=  -0.154240982899
all forces: n= 

s=  0 force(s,n)=  (-0.154240982899-0j)
s=  1 force(s,n)=  (-0.0650142130479-0j)
actual force: n=  34 MOL[i].f[n]=  0.0142357423021
all forces: n= 

s=  0 force(s,n)=  (0.0142357423021-0j)
s=  1 force(s,n)=  (0.0145459781156-0j)
actual force: n=  35 MOL[i].f[n]=  0.135253602292
all forces: n= 

s=  0 force(s,n)=  (0.135253602292-0j)
s=  1 force(s,n)=  (0.227501929291-0j)
actual force: n=  36 MOL[i].f[n]=  0.0347054018265
all forces: n= 

s=  0 force(s,n)=  (0.0347054018265-0j)
s=  1 force(s,n)=  (0.0253707055294-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0297868129194
all forces: n= 

s=  0 force(s,n)=  (-0.0297868129194-0j)
s=  1 force(s,n)=  (-0.0330697503744-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0147725958089
all forces: n= 

s=  0 force(s,n)=  (-0.0147725958089-0j)
s=  1 force(s,n)=  (-0.0161300436038-0j)
actual force: n=  39 MOL[i].f[n]=  0.0721526801791
all forces: n= 

s=  0 force(s,n)=  (0.0721526801791-0j)
s=  1 force(s,n)=  (-0.0303999872189-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0805012048532
all forces: n= 

s=  0 force(s,n)=  (-0.0805012048532-0j)
s=  1 force(s,n)=  (-0.0763959608739-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0294391252608
all forces: n= 

s=  0 force(s,n)=  (-0.0294391252608-0j)
s=  1 force(s,n)=  (-0.121475462627-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0620628985629
all forces: n= 

s=  0 force(s,n)=  (-0.0620628985629-0j)
s=  1 force(s,n)=  (-0.0355970384335-0j)
actual force: n=  43 MOL[i].f[n]=  0.097622732819
all forces: n= 

s=  0 force(s,n)=  (0.097622732819-0j)
s=  1 force(s,n)=  (0.0878885480936-0j)
actual force: n=  44 MOL[i].f[n]=  0.006634888321
all forces: n= 

s=  0 force(s,n)=  (0.006634888321-0j)
s=  1 force(s,n)=  (0.0043307138782-0j)
actual force: n=  45 MOL[i].f[n]=  0.0922974984846
all forces: n= 

s=  0 force(s,n)=  (0.0922974984846-0j)
s=  1 force(s,n)=  (0.174200267015-0j)
actual force: n=  46 MOL[i].f[n]=  0.0400777007176
all forces: n= 

s=  0 force(s,n)=  (0.0400777007176-0j)
s=  1 force(s,n)=  (0.0579071570395-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0414780198622
all forces: n= 

s=  0 force(s,n)=  (-0.0414780198622-0j)
s=  1 force(s,n)=  (-0.0345018106152-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0276364376325
all forces: n= 

s=  0 force(s,n)=  (-0.0276364376325-0j)
s=  1 force(s,n)=  (-0.0896528032405-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0295952783435
all forces: n= 

s=  0 force(s,n)=  (-0.0295952783435-0j)
s=  1 force(s,n)=  (-0.0260727071354-0j)
actual force: n=  50 MOL[i].f[n]=  -0.101838800404
all forces: n= 

s=  0 force(s,n)=  (-0.101838800404-0j)
s=  1 force(s,n)=  (-0.131453587105-0j)
actual force: n=  51 MOL[i].f[n]=  -0.204010377288
all forces: n= 

s=  0 force(s,n)=  (-0.204010377288-0j)
s=  1 force(s,n)=  (-0.203617917554-0j)
actual force: n=  52 MOL[i].f[n]=  -0.106402791103
all forces: n= 

s=  0 force(s,n)=  (-0.106402791103-0j)
s=  1 force(s,n)=  (-0.0849301683432-0j)
actual force: n=  53 MOL[i].f[n]=  0.0663747953064
all forces: n= 

s=  0 force(s,n)=  (0.0663747953064-0j)
s=  1 force(s,n)=  (0.071036520456-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0624676163713
all forces: n= 

s=  0 force(s,n)=  (-0.0624676163713-0j)
s=  1 force(s,n)=  (-0.053956538422-0j)
actual force: n=  55 MOL[i].f[n]=  0.0682364888244
all forces: n= 

s=  0 force(s,n)=  (0.0682364888244-0j)
s=  1 force(s,n)=  (0.0539509710044-0j)
actual force: n=  56 MOL[i].f[n]=  0.146653163505
all forces: n= 

s=  0 force(s,n)=  (0.146653163505-0j)
s=  1 force(s,n)=  (0.142346004484-0j)
actual force: n=  57 MOL[i].f[n]=  0.0496263830366
all forces: n= 

s=  0 force(s,n)=  (0.0496263830366-0j)
s=  1 force(s,n)=  (0.0496441736429-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00871873822776
all forces: n= 

s=  0 force(s,n)=  (-0.00871873822776-0j)
s=  1 force(s,n)=  (-0.00691383868603-0j)
actual force: n=  59 MOL[i].f[n]=  0.0146386862272
all forces: n= 

s=  0 force(s,n)=  (0.0146386862272-0j)
s=  1 force(s,n)=  (0.0142232439314-0j)
actual force: n=  60 MOL[i].f[n]=  0.031322322267
all forces: n= 

s=  0 force(s,n)=  (0.031322322267-0j)
s=  1 force(s,n)=  (0.115558975084-0j)
actual force: n=  61 MOL[i].f[n]=  0.11083026772
all forces: n= 

s=  0 force(s,n)=  (0.11083026772-0j)
s=  1 force(s,n)=  (0.0609994900674-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0865919817435
all forces: n= 

s=  0 force(s,n)=  (-0.0865919817435-0j)
s=  1 force(s,n)=  (-0.0605142537174-0j)
actual force: n=  63 MOL[i].f[n]=  0.109307710574
all forces: n= 

s=  0 force(s,n)=  (0.109307710574-0j)
s=  1 force(s,n)=  (0.108929311915-0j)
actual force: n=  64 MOL[i].f[n]=  0.0148093783655
all forces: n= 

s=  0 force(s,n)=  (0.0148093783655-0j)
s=  1 force(s,n)=  (0.0169321533346-0j)
actual force: n=  65 MOL[i].f[n]=  0.0186207037247
all forces: n= 

s=  0 force(s,n)=  (0.0186207037247-0j)
s=  1 force(s,n)=  (0.018059469518-0j)
actual force: n=  66 MOL[i].f[n]=  0.0561561929747
all forces: n= 

s=  0 force(s,n)=  (0.0561561929747-0j)
s=  1 force(s,n)=  (-0.0239046172382-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0619675783317
all forces: n= 

s=  0 force(s,n)=  (-0.0619675783317-0j)
s=  1 force(s,n)=  (-0.0321904733349-0j)
actual force: n=  68 MOL[i].f[n]=  0.0178945272072
all forces: n= 

s=  0 force(s,n)=  (0.0178945272072-0j)
s=  1 force(s,n)=  (0.00282606086155-0j)
actual force: n=  69 MOL[i].f[n]=  -0.055609113243
all forces: n= 

s=  0 force(s,n)=  (-0.055609113243-0j)
s=  1 force(s,n)=  (-0.056387236899-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00704640853239
all forces: n= 

s=  0 force(s,n)=  (-0.00704640853239-0j)
s=  1 force(s,n)=  (-0.0091070875201-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0286569759765
all forces: n= 

s=  0 force(s,n)=  (-0.0286569759765-0j)
s=  1 force(s,n)=  (-0.029582471133-0j)
actual force: n=  72 MOL[i].f[n]=  0.00472745312886
all forces: n= 

s=  0 force(s,n)=  (0.00472745312886-0j)
s=  1 force(s,n)=  (0.00543195267497-0j)
actual force: n=  73 MOL[i].f[n]=  0.000495615749389
all forces: n= 

s=  0 force(s,n)=  (0.000495615749389-0j)
s=  1 force(s,n)=  (0.00352590107473-0j)
actual force: n=  74 MOL[i].f[n]=  0.00999401877262
all forces: n= 

s=  0 force(s,n)=  (0.00999401877262-0j)
s=  1 force(s,n)=  (0.01175015212-0j)
actual force: n=  75 MOL[i].f[n]=  0.00802690515021
all forces: n= 

s=  0 force(s,n)=  (0.00802690515021-0j)
s=  1 force(s,n)=  (0.00793541815953-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0269898274734
all forces: n= 

s=  0 force(s,n)=  (-0.0269898274734-0j)
s=  1 force(s,n)=  (-0.018815268608-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0093407343582
all forces: n= 

s=  0 force(s,n)=  (-0.0093407343582-0j)
s=  1 force(s,n)=  (-0.011155807659-0j)
half  4.85690632654 -13.3331911541 -0.0556394517491 -113.524257997
end  4.85690632654 -13.8895856716 -0.0556394517491 0.174873370457
Hopping probability matrix = 

     -4.3736327      5.3736327
      5.6092201     -4.6092201
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.85690632654 -15.8194202795 -0.0556394517491
n= 0 D(0,1,n)=  1.98527533142
n= 1 D(0,1,n)=  2.79032280221
n= 2 D(0,1,n)=  0.414335879869
n= 3 D(0,1,n)=  2.63056681859
n= 4 D(0,1,n)=  8.65339915014
n= 5 D(0,1,n)=  10.1315372012
n= 6 D(0,1,n)=  7.72360531899
n= 7 D(0,1,n)=  -0.34210427996
n= 8 D(0,1,n)=  -5.27950243756
n= 9 D(0,1,n)=  2.47610871064
n= 10 D(0,1,n)=  -12.5283470954
n= 11 D(0,1,n)=  -10.6124739862
n= 12 D(0,1,n)=  -10.3653912482
n= 13 D(0,1,n)=  13.1706078024
n= 14 D(0,1,n)=  10.8017829575
n= 15 D(0,1,n)=  8.13891798466
n= 16 D(0,1,n)=  -4.39067326378
n= 17 D(0,1,n)=  -2.2479928115
n= 18 D(0,1,n)=  -2.73479136244
n= 19 D(0,1,n)=  -0.538424995219
n= 20 D(0,1,n)=  -0.341593231819
n= 21 D(0,1,n)=  0.0504213010058
n= 22 D(0,1,n)=  -6.92947381209
n= 23 D(0,1,n)=  -4.36187071768
n= 24 D(0,1,n)=  -3.34306011903
n= 25 D(0,1,n)=  -3.88451567429
n= 26 D(0,1,n)=  -1.66707488492
n= 27 D(0,1,n)=  -4.74269245957
n= 28 D(0,1,n)=  -4.96885556855
n= 29 D(0,1,n)=  -7.69693652261
n= 30 D(0,1,n)=  1.41091124517
n= 31 D(0,1,n)=  1.33120429661
n= 32 D(0,1,n)=  0.213592588938
n= 33 D(0,1,n)=  -0.0810001686835
n= 34 D(0,1,n)=  7.61486750372
n= 35 D(0,1,n)=  14.5898854882
n= 36 D(0,1,n)=  -0.838186133344
n= 37 D(0,1,n)=  -1.23796807424
n= 38 D(0,1,n)=  -1.32889509598
n= 39 D(0,1,n)=  -16.4461217599
n= 40 D(0,1,n)=  2.51616826968
n= 41 D(0,1,n)=  -14.6571181197
n= 42 D(0,1,n)=  0.926132230825
n= 43 D(0,1,n)=  1.26752910994
n= 44 D(0,1,n)=  -0.587016690314
n= 45 D(0,1,n)=  11.0989752615
n= 46 D(0,1,n)=  -2.49053729609
n= 47 D(0,1,n)=  17.0451874064
n= 48 D(0,1,n)=  5.14162179685
n= 49 D(0,1,n)=  5.31670137321
n= 50 D(0,1,n)=  -12.5316364022
n= 51 D(0,1,n)=  -3.5936984769
n= 52 D(0,1,n)=  0.504304280297
n= 53 D(0,1,n)=  -4.9295725654
n= 54 D(0,1,n)=  -8.59201492541
n= 55 D(0,1,n)=  -13.3540390335
n= 56 D(0,1,n)=  -13.8455426018
n= 57 D(0,1,n)=  -9.45897292057
n= 58 D(0,1,n)=  -0.977370309069
n= 59 D(0,1,n)=  -3.37010632991
n= 60 D(0,1,n)=  11.0745565095
n= 61 D(0,1,n)=  -3.03692664019
n= 62 D(0,1,n)=  3.59276756438
n= 63 D(0,1,n)=  -0.941649530047
n= 64 D(0,1,n)=  -0.707417839657
n= 65 D(0,1,n)=  0.166270764914
n= 66 D(0,1,n)=  5.21826097299
n= 67 D(0,1,n)=  8.39926118753
n= 68 D(0,1,n)=  28.4417517355
n= 69 D(0,1,n)=  4.42163989138
n= 70 D(0,1,n)=  3.67044336313
n= 71 D(0,1,n)=  -2.49419748674
n= 72 D(0,1,n)=  -0.868660762754
n= 73 D(0,1,n)=  0.211793454975
n= 74 D(0,1,n)=  0.165616616967
n= 75 D(0,1,n)=  -0.290753506634
n= 76 D(0,1,n)=  -0.0599487117901
n= 77 D(0,1,n)=  0.388801680666
v=  [-6.4350101098200455e-05, -0.00010211629935955759, -2.2288130803968349e-05, -0.00074794722094528735, 0.00039632505417878835, -0.0002381109263087348, -0.0005669877897621884, -0.00017212790078782888, -0.0003016757855477557, 7.7872364137987588e-05, 0.00022357221239200332, 8.5248502775848523e-05, -0.00066364141084314116, -0.0014571223476547955, 0.00043995081645642519, 0.00049775352370017294, 0.00097581380318088624, -6.7054357976421403e-06, 0.0020428240690364809, -0.001482321210688144, 0.0025808104411980193, -0.00067418400778283827, 0.0016500134226564744, 0.0024395940232328924, 0.0015598049613523603, 0.00071843342283137753, 0.0017927338768576851, 0.0013679953933906598, -0.0004584090780493232, 0.0020634613504542511, -0.0016445502117415378, -0.00083149994668685529, -0.0013655008959051816, 0.00046373344410430593, -0.00011430588532269817, -0.00037074756243095071, 0.0013768566231206966, -0.00033272770840188463, -0.0014590938278630479, -0.00015899428976340652, 0.00017545979442086464, 0.00023172366431922775, 0.0014867905148098532, -0.0018195783335893145, 0.0028813806075202934, 0.00050137521805506909, -4.8877444247743552e-05, -0.0007002347518549071, -0.00066795006220893814, 0.00024050154213736577, 4.7102302859139728e-05, 0.00022539089697774868, -0.00027497325614168346, 0.00042557127982119309, 6.4260839209649294e-05, 0.00084695217887292092, -0.00033326054509776076, 0.0027760696938817857, 0.00046458742741711931, 0.00069304811938496614, 0.00077322670957826595, -3.3045856708626477e-05, 4.348584053170419e-05, 0.0018558503031502035, 0.0023205222896848839, 0.0012108044076827172, -0.0006664406066782426, -0.00049467293935929243, -0.00018149305766741107, -0.00053578434334890831, -0.001054707346202399, -0.00054981113654563373, 0.00023647325317540036, -0.0005002047574468809, 0.00070740348705741459, 0.00066252004584071848, -0.00071824914789889518, -0.00021631688781156353]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999761
Pold_max = 1.9998672
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9998672
den_err = 1.9990728
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999900
Pold_max = 1.9999761
den_err = 1.9999044
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999914
Pold_max = 1.9999900
den_err = 1.9999962
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999962
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999914
Pold_max = 1.9999914
den_err = 1.9999962
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999680
Pold_max = 1.9999997
den_err = 0.39999924
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999033
Pold_max = 1.6003687
den_err = 0.31998960
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9260869
Pold_max = 1.5698097
den_err = 0.25597842
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5766753
Pold_max = 1.4360823
den_err = 0.18897769
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5466315
Pold_max = 1.3537801
den_err = 0.13491543
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5269939
Pold_max = 1.3475138
den_err = 0.10940273
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5139907
Pold_max = 1.3764843
den_err = 0.088268140
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5052974
Pold_max = 1.3962801
den_err = 0.071058206
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4994551
Pold_max = 1.4098210
den_err = 0.057140201
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4955305
Pold_max = 1.4190478
den_err = 0.045921138
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4929141
Pold_max = 1.4252786
den_err = 0.036893261
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4912008
Pold_max = 1.4384168
den_err = 0.029635744
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4901161
Pold_max = 1.4493163
den_err = 0.023804818
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4894717
Pold_max = 1.4576932
den_err = 0.019121694
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4891362
Pold_max = 1.4641778
den_err = 0.015361189
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4890171
Pold_max = 1.4692366
den_err = 0.012341850
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4890486
Pold_max = 1.4732165
den_err = 0.0099176784
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4891836
Pold_max = 1.4763766
den_err = 0.0079713128
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4893883
Pold_max = 1.4789110
den_err = 0.0064084766
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4896381
Pold_max = 1.4809655
den_err = 0.0051534685
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4899155
Pold_max = 1.4826501
den_err = 0.0041455218
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4902076
Pold_max = 1.4840477
den_err = 0.0033358674
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4905053
Pold_max = 1.4852212
den_err = 0.0029058210
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4908022
Pold_max = 1.4862185
den_err = 0.0025471546
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4910936
Pold_max = 1.4870759
den_err = 0.0022344257
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4913764
Pold_max = 1.4878211
den_err = 0.0019621265
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4916485
Pold_max = 1.4884756
den_err = 0.0017251858
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4919087
Pold_max = 1.4890558
den_err = 0.0015190285
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4921561
Pold_max = 1.4895743
den_err = 0.0013395868
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4923905
Pold_max = 1.4900412
den_err = 0.0011832809
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4926119
Pold_max = 1.4904642
den_err = 0.0010469849
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4928204
Pold_max = 1.4908494
den_err = 0.00092798392
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4930163
Pold_max = 1.4912019
den_err = 0.00082393026
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4932002
Pold_max = 1.4915256
den_err = 0.00073279928
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4933725
Pold_max = 1.4918238
den_err = 0.00065284852
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4935338
Pold_max = 1.4920990
den_err = 0.00058258026
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4936846
Pold_max = 1.4923537
den_err = 0.00052070799
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4938256
Pold_max = 1.4925898
den_err = 0.00046612673
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4939572
Pold_max = 1.4928087
den_err = 0.00041788721
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4940801
Pold_max = 1.4930121
den_err = 0.00037517337
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4941947
Pold_max = 1.4932011
den_err = 0.00033728304
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4943016
Pold_max = 1.4933769
den_err = 0.00030361131
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4944013
Pold_max = 1.4935405
den_err = 0.00027363637
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4944942
Pold_max = 1.4936927
den_err = 0.00024690733
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4945808
Pold_max = 1.4938344
den_err = 0.00022303398
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4946615
Pold_max = 1.4939664
den_err = 0.00020167796
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4947367
Pold_max = 1.4940892
den_err = 0.00018254532
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4948067
Pold_max = 1.4942037
den_err = 0.00016538019
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4948720
Pold_max = 1.4943103
den_err = 0.00014995940
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4949328
Pold_max = 1.4944096
den_err = 0.00013608789
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4949894
Pold_max = 1.4945020
den_err = 0.00012359482
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4950421
Pold_max = 1.4945882
den_err = 0.00011233024
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4950913
Pold_max = 1.4946684
den_err = 0.00010216231
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4951371
Pold_max = 1.4947432
den_err = 9.2974827e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4951797
Pold_max = 1.4948128
den_err = 8.4665211e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4952194
Pold_max = 1.4948776
den_err = 7.7142710e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4952564
Pold_max = 1.4949381
den_err = 7.0326900e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4952908
Pold_max = 1.4949943
den_err = 6.4146373e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4953229
Pold_max = 1.4950467
den_err = 5.8537622e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4953528
Pold_max = 1.4950956
den_err = 5.3491063e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4953807
Pold_max = 1.4951410
den_err = 4.9050584e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4954066
Pold_max = 1.4951834
den_err = 4.4990534e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4954308
Pold_max = 1.4952228
den_err = 4.1877481e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4954533
Pold_max = 1.4952596
den_err = 3.9454038e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4954743
Pold_max = 1.4952938
den_err = 3.7159593e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4954938
Pold_max = 1.4953257
den_err = 3.4988888e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4955120
Pold_max = 1.4953554
den_err = 3.2936616e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4955290
Pold_max = 1.4953831
den_err = 3.0997481e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4955448
Pold_max = 1.4954089
den_err = 2.9166241e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4955595
Pold_max = 1.4954329
den_err = 2.7437744e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4955732
Pold_max = 1.4954553
den_err = 2.5806955e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4955860
Pold_max = 1.4954761
den_err = 2.4268978e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4955979
Pold_max = 1.4954955
den_err = 2.2819070e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4956090
Pold_max = 1.4955136
den_err = 2.1452652e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4956193
Pold_max = 1.4955305
den_err = 2.0165319e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4956289
Pold_max = 1.4955462
den_err = 1.8952841e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4956379
Pold_max = 1.4955608
den_err = 1.7811166e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4956463
Pold_max = 1.4955744
den_err = 1.6736420e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4956541
Pold_max = 1.4955871
den_err = 1.5724907e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4956613
Pold_max = 1.4955990
den_err = 1.4773104e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4956681
Pold_max = 1.4956100
den_err = 1.3877658e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4956744
Pold_max = 1.4956202
den_err = 1.3035383e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4956803
Pold_max = 1.4956298
den_err = 1.2243252e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4956858
Pold_max = 1.4956387
den_err = 1.1498396e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4956909
Pold_max = 1.4956470
den_err = 1.0798094e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.4956956
Pold_max = 1.4956548
den_err = 1.0139770e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.4957000
Pold_max = 1.4956620
den_err = 9.5209835e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7250000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1050000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.23860
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7610000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.49747
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7760000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.367
actual force: n=  0 MOL[i].f[n]=  -0.0634907772929
all forces: n= 

s=  0 force(s,n)=  (-0.0634907772929-0j)
s=  1 force(s,n)=  (-0.0701055946231-0j)
actual force: n=  1 MOL[i].f[n]=  0.0225204215424
all forces: n= 

s=  0 force(s,n)=  (0.0225204215424-0j)
s=  1 force(s,n)=  (0.0210453308877-0j)
actual force: n=  2 MOL[i].f[n]=  0.10149086806
all forces: n= 

s=  0 force(s,n)=  (0.10149086806-0j)
s=  1 force(s,n)=  (0.103405760011-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0504636591727
all forces: n= 

s=  0 force(s,n)=  (-0.0504636591727-0j)
s=  1 force(s,n)=  (-0.0469432772774-0j)
actual force: n=  4 MOL[i].f[n]=  -0.055876176211
all forces: n= 

s=  0 force(s,n)=  (-0.055876176211-0j)
s=  1 force(s,n)=  (-0.057728934821-0j)
actual force: n=  5 MOL[i].f[n]=  -0.099636662701
all forces: n= 

s=  0 force(s,n)=  (-0.099636662701-0j)
s=  1 force(s,n)=  (-0.0947733642625-0j)
actual force: n=  6 MOL[i].f[n]=  0.181075560289
all forces: n= 

s=  0 force(s,n)=  (0.181075560289-0j)
s=  1 force(s,n)=  (0.145960570492-0j)
actual force: n=  7 MOL[i].f[n]=  0.0316222689404
all forces: n= 

s=  0 force(s,n)=  (0.0316222689404-0j)
s=  1 force(s,n)=  (0.0188690627519-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0376691622763
all forces: n= 

s=  0 force(s,n)=  (-0.0376691622763-0j)
s=  1 force(s,n)=  (-0.0260057209514-0j)
actual force: n=  9 MOL[i].f[n]=  0.0568347159629
all forces: n= 

s=  0 force(s,n)=  (0.0568347159629-0j)
s=  1 force(s,n)=  (0.0604464238491-0j)
actual force: n=  10 MOL[i].f[n]=  0.0137661012957
all forces: n= 

s=  0 force(s,n)=  (0.0137661012957-0j)
s=  1 force(s,n)=  (0.0167267397372-0j)
actual force: n=  11 MOL[i].f[n]=  -0.100129065114
all forces: n= 

s=  0 force(s,n)=  (-0.100129065114-0j)
s=  1 force(s,n)=  (-0.104479734758-0j)
actual force: n=  12 MOL[i].f[n]=  0.070994192931
all forces: n= 

s=  0 force(s,n)=  (0.070994192931-0j)
s=  1 force(s,n)=  (0.0685800188294-0j)
actual force: n=  13 MOL[i].f[n]=  0.0319706027439
all forces: n= 

s=  0 force(s,n)=  (0.0319706027439-0j)
s=  1 force(s,n)=  (0.0327498158814-0j)
actual force: n=  14 MOL[i].f[n]=  0.0508955345796
all forces: n= 

s=  0 force(s,n)=  (0.0508955345796-0j)
s=  1 force(s,n)=  (0.052189948059-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0758781261837
all forces: n= 

s=  0 force(s,n)=  (-0.0758781261837-0j)
s=  1 force(s,n)=  (-0.0736497504956-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0646388408486
all forces: n= 

s=  0 force(s,n)=  (-0.0646388408486-0j)
s=  1 force(s,n)=  (-0.0652664877817-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0931946641595
all forces: n= 

s=  0 force(s,n)=  (-0.0931946641595-0j)
s=  1 force(s,n)=  (-0.0935948796809-0j)
actual force: n=  18 MOL[i].f[n]=  0.0960449124256
all forces: n= 

s=  0 force(s,n)=  (0.0960449124256-0j)
s=  1 force(s,n)=  (0.094415085345-0j)
actual force: n=  19 MOL[i].f[n]=  0.0540383892867
all forces: n= 

s=  0 force(s,n)=  (0.0540383892867-0j)
s=  1 force(s,n)=  (0.0549199255805-0j)
actual force: n=  20 MOL[i].f[n]=  0.00700105605579
all forces: n= 

s=  0 force(s,n)=  (0.00700105605579-0j)
s=  1 force(s,n)=  (0.00712178000605-0j)
actual force: n=  21 MOL[i].f[n]=  0.0193599263644
all forces: n= 

s=  0 force(s,n)=  (0.0193599263644-0j)
s=  1 force(s,n)=  (0.0175127798837-0j)
actual force: n=  22 MOL[i].f[n]=  0.0400931706407
all forces: n= 

s=  0 force(s,n)=  (0.0400931706407-0j)
s=  1 force(s,n)=  (0.0394666778889-0j)
actual force: n=  23 MOL[i].f[n]=  0.0441505322357
all forces: n= 

s=  0 force(s,n)=  (0.0441505322357-0j)
s=  1 force(s,n)=  (0.0445067752719-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0868124471344
all forces: n= 

s=  0 force(s,n)=  (-0.0868124471344-0j)
s=  1 force(s,n)=  (-0.0847867928318-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0540393299428
all forces: n= 

s=  0 force(s,n)=  (-0.0540393299428-0j)
s=  1 force(s,n)=  (-0.0540000392966-0j)
actual force: n=  26 MOL[i].f[n]=  0.000102194051103
all forces: n= 

s=  0 force(s,n)=  (0.000102194051103-0j)
s=  1 force(s,n)=  (0.00198525174648-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0224682061745
all forces: n= 

s=  0 force(s,n)=  (-0.0224682061745-0j)
s=  1 force(s,n)=  (-0.0221406976812-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0180612938989
all forces: n= 

s=  0 force(s,n)=  (-0.0180612938989-0j)
s=  1 force(s,n)=  (-0.0177865877623-0j)
actual force: n=  29 MOL[i].f[n]=  0.00550217322861
all forces: n= 

s=  0 force(s,n)=  (0.00550217322861-0j)
s=  1 force(s,n)=  (0.00570052670859-0j)
actual force: n=  30 MOL[i].f[n]=  -0.00164681284752
all forces: n= 

s=  0 force(s,n)=  (-0.00164681284752-0j)
s=  1 force(s,n)=  (-0.00176406287466-0j)
actual force: n=  31 MOL[i].f[n]=  0.00125433251143
all forces: n= 

s=  0 force(s,n)=  (0.00125433251143-0j)
s=  1 force(s,n)=  (0.00079656775511-0j)
actual force: n=  32 MOL[i].f[n]=  0.000680621030235
all forces: n= 

s=  0 force(s,n)=  (0.000680621030235-0j)
s=  1 force(s,n)=  (0.000955065510199-0j)
actual force: n=  33 MOL[i].f[n]=  -0.155807783998
all forces: n= 

s=  0 force(s,n)=  (-0.155807783998-0j)
s=  1 force(s,n)=  (-0.0688969313548-0j)
actual force: n=  34 MOL[i].f[n]=  0.00287409160951
all forces: n= 

s=  0 force(s,n)=  (0.00287409160951-0j)
s=  1 force(s,n)=  (0.00399074097777-0j)
actual force: n=  35 MOL[i].f[n]=  0.158870300064
all forces: n= 

s=  0 force(s,n)=  (0.158870300064-0j)
s=  1 force(s,n)=  (0.247260277739-0j)
actual force: n=  36 MOL[i].f[n]=  0.0241827352428
all forces: n= 

s=  0 force(s,n)=  (0.0241827352428-0j)
s=  1 force(s,n)=  (0.0154851858975-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0211544304965
all forces: n= 

s=  0 force(s,n)=  (-0.0211544304965-0j)
s=  1 force(s,n)=  (-0.0241559734814-0j)
actual force: n=  38 MOL[i].f[n]=  -0.011745165008
all forces: n= 

s=  0 force(s,n)=  (-0.011745165008-0j)
s=  1 force(s,n)=  (-0.0133649141249-0j)
actual force: n=  39 MOL[i].f[n]=  0.0951192999374
all forces: n= 

s=  0 force(s,n)=  (0.0951192999374-0j)
s=  1 force(s,n)=  (-0.0163822661359-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0949567661319
all forces: n= 

s=  0 force(s,n)=  (-0.0949567661319-0j)
s=  1 force(s,n)=  (-0.0847368700488-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0475544653998
all forces: n= 

s=  0 force(s,n)=  (-0.0475544653998-0j)
s=  1 force(s,n)=  (-0.131604556623-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0741246153018
all forces: n= 

s=  0 force(s,n)=  (-0.0741246153018-0j)
s=  1 force(s,n)=  (-0.0401912607579-0j)
actual force: n=  43 MOL[i].f[n]=  0.117740906552
all forces: n= 

s=  0 force(s,n)=  (0.117740906552-0j)
s=  1 force(s,n)=  (0.0979527199719-0j)
actual force: n=  44 MOL[i].f[n]=  0.00138213843223
all forces: n= 

s=  0 force(s,n)=  (0.00138213843223-0j)
s=  1 force(s,n)=  (-0.00157752109777-0j)
actual force: n=  45 MOL[i].f[n]=  0.0633835511852
all forces: n= 

s=  0 force(s,n)=  (0.0633835511852-0j)
s=  1 force(s,n)=  (0.140366313919-0j)
actual force: n=  46 MOL[i].f[n]=  0.0409632627338
all forces: n= 

s=  0 force(s,n)=  (0.0409632627338-0j)
s=  1 force(s,n)=  (0.0587568458057-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0143540582337
all forces: n= 

s=  0 force(s,n)=  (-0.0143540582337-0j)
s=  1 force(s,n)=  (-0.0348408532409-0j)
actual force: n=  48 MOL[i].f[n]=  0.0275106254377
all forces: n= 

s=  0 force(s,n)=  (0.0275106254377-0j)
s=  1 force(s,n)=  (-0.041002354448-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0254437709629
all forces: n= 

s=  0 force(s,n)=  (-0.0254437709629-0j)
s=  1 force(s,n)=  (-0.0196615871716-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0915714714838
all forces: n= 

s=  0 force(s,n)=  (-0.0915714714838-0j)
s=  1 force(s,n)=  (-0.103361303246-0j)
actual force: n=  51 MOL[i].f[n]=  -0.165430193606
all forces: n= 

s=  0 force(s,n)=  (-0.165430193606-0j)
s=  1 force(s,n)=  (-0.165962197179-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0960181690528
all forces: n= 

s=  0 force(s,n)=  (-0.0960181690528-0j)
s=  1 force(s,n)=  (-0.078032874277-0j)
actual force: n=  53 MOL[i].f[n]=  0.0496170787699
all forces: n= 

s=  0 force(s,n)=  (0.0496170787699-0j)
s=  1 force(s,n)=  (0.0845701396798-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0877972984308
all forces: n= 

s=  0 force(s,n)=  (-0.0877972984308-0j)
s=  1 force(s,n)=  (-0.0762772090508-0j)
actual force: n=  55 MOL[i].f[n]=  0.0603442074166
all forces: n= 

s=  0 force(s,n)=  (0.0603442074166-0j)
s=  1 force(s,n)=  (0.0426472351158-0j)
actual force: n=  56 MOL[i].f[n]=  0.161682839553
all forces: n= 

s=  0 force(s,n)=  (0.161682839553-0j)
s=  1 force(s,n)=  (0.128264786331-0j)
actual force: n=  57 MOL[i].f[n]=  0.0298050750364
all forces: n= 

s=  0 force(s,n)=  (0.0298050750364-0j)
s=  1 force(s,n)=  (0.0300355919781-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00974916112321
all forces: n= 

s=  0 force(s,n)=  (-0.00974916112321-0j)
s=  1 force(s,n)=  (-0.00886998005207-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0115266139666
all forces: n= 

s=  0 force(s,n)=  (-0.0115266139666-0j)
s=  1 force(s,n)=  (-0.0118787898558-0j)
actual force: n=  60 MOL[i].f[n]=  0.00296142255379
all forces: n= 

s=  0 force(s,n)=  (0.00296142255379-0j)
s=  1 force(s,n)=  (0.0807688917022-0j)
actual force: n=  61 MOL[i].f[n]=  0.111198318013
all forces: n= 

s=  0 force(s,n)=  (0.111198318013-0j)
s=  1 force(s,n)=  (0.0756182376098-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0824884059723
all forces: n= 

s=  0 force(s,n)=  (-0.0824884059723-0j)
s=  1 force(s,n)=  (-0.073671700139-0j)
actual force: n=  63 MOL[i].f[n]=  0.0675483513455
all forces: n= 

s=  0 force(s,n)=  (0.0675483513455-0j)
s=  1 force(s,n)=  (0.0670866028942-0j)
actual force: n=  64 MOL[i].f[n]=  0.00442064577623
all forces: n= 

s=  0 force(s,n)=  (0.00442064577623-0j)
s=  1 force(s,n)=  (0.00554230186108-0j)
actual force: n=  65 MOL[i].f[n]=  0.014681892944
all forces: n= 

s=  0 force(s,n)=  (0.014681892944-0j)
s=  1 force(s,n)=  (0.0145014435414-0j)
actual force: n=  66 MOL[i].f[n]=  0.0932187677801
all forces: n= 

s=  0 force(s,n)=  (0.0932187677801-0j)
s=  1 force(s,n)=  (0.0308338377287-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0652034274784
all forces: n= 

s=  0 force(s,n)=  (-0.0652034274784-0j)
s=  1 force(s,n)=  (-0.0376431426993-0j)
actual force: n=  68 MOL[i].f[n]=  0.0204312807683
all forces: n= 

s=  0 force(s,n)=  (0.0204312807683-0j)
s=  1 force(s,n)=  (0.0262712300137-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0454623346087
all forces: n= 

s=  0 force(s,n)=  (-0.0454623346087-0j)
s=  1 force(s,n)=  (-0.0458454012449-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00486809798195
all forces: n= 

s=  0 force(s,n)=  (-0.00486809798195-0j)
s=  1 force(s,n)=  (-0.00806894742907-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0289780861161
all forces: n= 

s=  0 force(s,n)=  (-0.0289780861161-0j)
s=  1 force(s,n)=  (-0.0295217584832-0j)
actual force: n=  72 MOL[i].f[n]=  0.0025997048672
all forces: n= 

s=  0 force(s,n)=  (0.0025997048672-0j)
s=  1 force(s,n)=  (0.00312323589588-0j)
actual force: n=  73 MOL[i].f[n]=  0.000373554469407
all forces: n= 

s=  0 force(s,n)=  (0.000373554469407-0j)
s=  1 force(s,n)=  (0.00205478769626-0j)
actual force: n=  74 MOL[i].f[n]=  0.00323297792167
all forces: n= 

s=  0 force(s,n)=  (0.00323297792167-0j)
s=  1 force(s,n)=  (0.0044807434302-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0012565866085
all forces: n= 

s=  0 force(s,n)=  (-0.0012565866085-0j)
s=  1 force(s,n)=  (-0.000666742459354-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0231708094028
all forces: n= 

s=  0 force(s,n)=  (-0.0231708094028-0j)
s=  1 force(s,n)=  (-0.0151855647001-0j)
actual force: n=  77 MOL[i].f[n]=  -0.000873667263167
all forces: n= 

s=  0 force(s,n)=  (-0.000873667263167-0j)
s=  1 force(s,n)=  (-0.00253863158469-0j)
half  4.84194738213 -16.375814797 -0.0504636591727 -113.526672547
end  4.84194738213 -16.8804513887 -0.0504636591727 0.177049570033
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.84194738213 -16.8804513887 -0.0504636591727
n= 0 D(0,1,n)=  -1.07824970825
n= 1 D(0,1,n)=  -1.99953833679
n= 2 D(0,1,n)=  -8.36445419743
n= 3 D(0,1,n)=  0.786088895869
n= 4 D(0,1,n)=  3.81581320131
n= 5 D(0,1,n)=  4.17319824521
n= 6 D(0,1,n)=  -2.31803585216
n= 7 D(0,1,n)=  -4.9961888391
n= 8 D(0,1,n)=  2.00749757028
n= 9 D(0,1,n)=  8.1163510789
n= 10 D(0,1,n)=  6.21480773262
n= 11 D(0,1,n)=  4.85200111265
n= 12 D(0,1,n)=  -5.38489095139
n= 13 D(0,1,n)=  1.41461150698
n= 14 D(0,1,n)=  2.32977046889
n= 15 D(0,1,n)=  4.41393371032
n= 16 D(0,1,n)=  5.25981865499
n= 17 D(0,1,n)=  11.3887426388
n= 18 D(0,1,n)=  -2.31346277634
n= 19 D(0,1,n)=  -1.31147751346
n= 20 D(0,1,n)=  -1.06184534264
n= 21 D(0,1,n)=  -0.567775580514
n= 22 D(0,1,n)=  -4.1563334837
n= 23 D(0,1,n)=  -2.11873934051
n= 24 D(0,1,n)=  -1.45681650117
n= 25 D(0,1,n)=  -2.69218001274
n= 26 D(0,1,n)=  -0.599737311212
n= 27 D(0,1,n)=  -2.0336796402
n= 28 D(0,1,n)=  -2.89342000517
n= 29 D(0,1,n)=  -3.87260418465
n= 30 D(0,1,n)=  0.545517079465
n= 31 D(0,1,n)=  0.721953565208
n= 32 D(0,1,n)=  -0.390064290504
n= 33 D(0,1,n)=  -0.838721621323
n= 34 D(0,1,n)=  3.75916767194
n= 35 D(0,1,n)=  -15.2099701485
n= 36 D(0,1,n)=  0.29184138235
n= 37 D(0,1,n)=  -0.80558398278
n= 38 D(0,1,n)=  -0.851789541733
n= 39 D(0,1,n)=  5.73088022813
n= 40 D(0,1,n)=  -3.95296505281
n= 41 D(0,1,n)=  10.1257878181
n= 42 D(0,1,n)=  -0.477631449805
n= 43 D(0,1,n)=  1.75701926657
n= 44 D(0,1,n)=  0.131968305377
n= 45 D(0,1,n)=  -7.13166454675
n= 46 D(0,1,n)=  -0.322999255825
n= 47 D(0,1,n)=  6.90868374959
n= 48 D(0,1,n)=  12.8168224204
n= 49 D(0,1,n)=  -1.57951962968
n= 50 D(0,1,n)=  17.8287240215
n= 51 D(0,1,n)=  -4.42335700585
n= 52 D(0,1,n)=  0.649252369205
n= 53 D(0,1,n)=  -1.41626265159
n= 54 D(0,1,n)=  -13.4921616302
n= 55 D(0,1,n)=  -1.5547909259
n= 56 D(0,1,n)=  -13.2870608101
n= 57 D(0,1,n)=  -3.95565803285
n= 58 D(0,1,n)=  0.549259732666
n= 59 D(0,1,n)=  -6.18526825071
n= 60 D(0,1,n)=  3.2423025557
n= 61 D(0,1,n)=  0.850699415898
n= 62 D(0,1,n)=  -9.67166874117
n= 63 D(0,1,n)=  -0.0169245842697
n= 64 D(0,1,n)=  -0.0382565339925
n= 65 D(0,1,n)=  0.129902804298
n= 66 D(0,1,n)=  8.63620056427
n= 67 D(0,1,n)=  -0.605219557954
n= 68 D(0,1,n)=  4.74502084859
n= 69 D(0,1,n)=  1.07600830926
n= 70 D(0,1,n)=  1.91834036825
n= 71 D(0,1,n)=  -0.879407233798
n= 72 D(0,1,n)=  0.109319602266
n= 73 D(0,1,n)=  0.0210754085244
n= 74 D(0,1,n)=  -0.943236055452
n= 75 D(0,1,n)=  -0.276235945903
n= 76 D(0,1,n)=  -0.0233457642702
n= 77 D(0,1,n)=  0.230810516603
v=  [-0.00012234752109906006, -8.154439265940818e-05, 7.0421531167801985e-05, -0.00079404465683461864, 0.00034528340375443103, -0.00032912681271853142, -0.00040157927265494186, -0.00014324165791421362, -0.00033608573166547947, 0.00012978961941312097, 0.00023614724128065209, -6.2171823413045581e-06, -0.00059878978670809132, -0.0014279179095603401, 0.00048644276097251966, 0.0004284405346205614, 0.00091676765252857466, -9.1836699101664708e-05, 0.0030882790630028566, -0.00089410989871992403, 0.0026570173826352852, -0.00046344997524172603, 0.0020864301407493564, 0.0029201753809164083, 0.00061484594058800867, 0.00013021187176188089, 0.0017938462656181249, 0.0011234275369851352, -0.00065500741342412576, 0.0021233528567740625, -0.0016624758745599332, -0.00081784645734473598, -0.0013580922926060804, 0.00034168751730382241, -0.00011205457819804422, -0.00024630273358610441, 0.0016400872377248575, -0.00056299503280775689, -0.001586940697650141, -8.4486310639596664e-05, 0.0001010791297894894, 0.00019447373588640205, 0.00067993935230624501, -0.00053796106057947221, 0.0028964252724570632, 0.00055927468937947127, -1.1458410260848649e-05, -0.00071334686639488, -0.00064281971468400229, 0.00021725922043551891, -3.6546209857050857e-05, 7.4274076102969847e-05, -0.00036268372868141158, 0.00047089538324742976, -1.5940049945406392e-05, 0.00090207527692563521, -0.00018556684922076426, 0.0031004998355248538, 0.0003584671871479026, 0.00056758019161431993, 0.00077593190354462431, 6.853134596789665e-05, -3.1865492848707741e-05, 0.0025911184132963762, 0.0023686413007454683, 0.0013706177482493546, -0.00058128732525013921, -0.00055423482740351074, -0.00016282953483150544, -0.0010306447534807223, -0.0011076969030442893, -0.00086523945107689303, 0.00026477120636843928, -0.00049613859323581282, 0.0007425946578152985, 0.00064884202050831288, -0.00097046488523085963, -0.00022582681166152016]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999754
Pold_max = 1.9998882
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9998882
den_err = 1.9990809
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999896
Pold_max = 1.9999754
den_err = 1.9999012
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999916
Pold_max = 1.9999896
den_err = 1.9999961
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999917
Pold_max = 1.9999916
den_err = 1.9999960
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999663
Pold_max = 1.9999997
den_err = 0.39999921
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998969
Pold_max = 1.6003709
den_err = 0.31998948
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9272932
Pold_max = 1.5901869
den_err = 0.25597713
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5749419
Pold_max = 1.4515081
den_err = 0.18923414
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5461332
Pold_max = 1.3665879
den_err = 0.13473402
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5272782
Pold_max = 1.3457430
den_err = 0.10933134
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5147760
Pold_max = 1.3743878
den_err = 0.088255579
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5064086
Pold_max = 1.3939455
den_err = 0.071077431
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5007820
Pold_max = 1.4073105
den_err = 0.057175816
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4970024
Pold_max = 1.4164057
den_err = 0.045964125
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4944850
Pold_max = 1.4243789
den_err = 0.036938313
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4928400
Pold_max = 1.4389036
den_err = 0.029679795
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4918030
Pold_max = 1.4500199
den_err = 0.023846174
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4911921
Pold_max = 1.4585839
den_err = 0.019159511
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4908803
Pold_max = 1.4652277
den_err = 0.015395141
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4907781
Pold_max = 1.4704206
den_err = 0.012371927
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4908217
Pold_max = 1.4745125
den_err = 0.0099440487
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4909654
Pold_max = 1.4777656
den_err = 0.0079942468
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4911763
Pold_max = 1.4803768
den_err = 0.0064282898
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4914306
Pold_max = 1.4824946
den_err = 0.0051704897
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4917111
Pold_max = 1.4842309
den_err = 0.0041600731
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4920054
Pold_max = 1.4856709
den_err = 0.0033636382
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4923046
Pold_max = 1.4868789
den_err = 0.0029144375
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4926023
Pold_max = 1.4879042
den_err = 0.0025524510
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4928942
Pold_max = 1.4887843
den_err = 0.0022372190
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4931772
Pold_max = 1.4895479
den_err = 0.0019630614
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4934492
Pold_max = 1.4902171
den_err = 0.0017247679
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4937091
Pold_max = 1.4908092
den_err = 0.0015176524
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4939561
Pold_max = 1.4913372
den_err = 0.0013375582
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4941899
Pold_max = 1.4918115
den_err = 0.0011808347
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4944106
Pold_max = 1.4922405
den_err = 0.0010442998
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4946184
Pold_max = 1.4926303
den_err = 0.00092519426
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4948135
Pold_max = 1.4929864
den_err = 0.00082113541
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4949965
Pold_max = 1.4933128
den_err = 0.00073007118
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4951679
Pold_max = 1.4936129
den_err = 0.00065023776
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4953283
Pold_max = 1.4938897
den_err = 0.00058012092
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4954781
Pold_max = 1.4941453
den_err = 0.00051842143
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4956181
Pold_max = 1.4943819
den_err = 0.00046402469
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4957487
Pold_max = 1.4946012
den_err = 0.00041597416
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4958706
Pold_max = 1.4948045
den_err = 0.00037344842
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4959842
Pold_max = 1.4949934
den_err = 0.00033574142
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4960901
Pold_max = 1.4951688
den_err = 0.00030224554
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4961887
Pold_max = 1.4953319
den_err = 0.00027243711
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4962806
Pold_max = 1.4954835
den_err = 0.00024586411
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4963662
Pold_max = 1.4956246
den_err = 0.00022213570
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4964460
Pold_max = 1.4957558
den_err = 0.00020091329
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4965202
Pold_max = 1.4958779
den_err = 0.00018190298
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4965893
Pold_max = 1.4959915
den_err = 0.00016484918
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4966536
Pold_max = 1.4960972
den_err = 0.00014952913
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4967135
Pold_max = 1.4961956
den_err = 0.00013574830
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4967693
Pold_max = 1.4962872
den_err = 0.00012333642
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4968211
Pold_max = 1.4963725
den_err = 0.00011214417
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4968694
Pold_max = 1.4964518
den_err = 0.00010204034
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4969144
Pold_max = 1.4965257
den_err = 9.2909371e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4969562
Pold_max = 1.4965944
den_err = 8.4649290e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4969951
Pold_max = 1.4966584
den_err = 7.7169949e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4970314
Pold_max = 1.4967180
den_err = 7.0391492e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4970651
Pold_max = 1.4967734
den_err = 6.4243054e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4970965
Pold_max = 1.4968250
den_err = 5.8661634e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4971257
Pold_max = 1.4968730
den_err = 5.4389026e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4971529
Pold_max = 1.4969177
den_err = 5.1320142e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4971782
Pold_max = 1.4969593
den_err = 4.8406269e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4972017
Pold_max = 1.4969980
den_err = 4.5642286e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4972236
Pold_max = 1.4970340
den_err = 4.3022767e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4972440
Pold_max = 1.4970676
den_err = 4.0542098e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4972630
Pold_max = 1.4970988
den_err = 3.8194561e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4972807
Pold_max = 1.4971278
den_err = 3.5974410e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4972972
Pold_max = 1.4971549
den_err = 3.3875922e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4973125
Pold_max = 1.4971801
den_err = 3.1893446e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4973267
Pold_max = 1.4972035
den_err = 3.0021438e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4973400
Pold_max = 1.4972253
den_err = 2.8254490e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4973524
Pold_max = 1.4972456
den_err = 2.6587344e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4973639
Pold_max = 1.4972645
den_err = 2.5014914e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4973746
Pold_max = 1.4972820
den_err = 2.3532294e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4973845
Pold_max = 1.4972984
den_err = 2.2134765e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4973938
Pold_max = 1.4973136
den_err = 2.0817796e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4974024
Pold_max = 1.4973278
den_err = 1.9577051e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4974104
Pold_max = 1.4973410
den_err = 1.8408385e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4974179
Pold_max = 1.4973533
den_err = 1.7307841e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4974249
Pold_max = 1.4973647
den_err = 1.6271649e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4974314
Pold_max = 1.4973754
den_err = 1.5296223e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4974374
Pold_max = 1.4973853
den_err = 1.4378151e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4974430
Pold_max = 1.4973945
den_err = 1.3514194e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4974482
Pold_max = 1.4974031
den_err = 1.2701281e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4974531
Pold_max = 1.4974111
den_err = 1.1936497e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.4974576
Pold_max = 1.4974185
den_err = 1.1217082e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.4974618
Pold_max = 1.4974254
den_err = 1.0540425e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.4974658
Pold_max = 1.4974319
den_err = 9.9040521e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.8190000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1360000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.07412
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7610000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.32374
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.8080000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.524
actual force: n=  0 MOL[i].f[n]=  -0.0327091448367
all forces: n= 

s=  0 force(s,n)=  (-0.0327091448367-0j)
s=  1 force(s,n)=  (-0.0391279382811-0j)
actual force: n=  1 MOL[i].f[n]=  0.0486960094189
all forces: n= 

s=  0 force(s,n)=  (0.0486960094189-0j)
s=  1 force(s,n)=  (0.0472176758932-0j)
actual force: n=  2 MOL[i].f[n]=  0.104439701697
all forces: n= 

s=  0 force(s,n)=  (0.104439701697-0j)
s=  1 force(s,n)=  (0.105935008674-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0418342515819
all forces: n= 

s=  0 force(s,n)=  (-0.0418342515819-0j)
s=  1 force(s,n)=  (-0.0384973700973-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0258988022381
all forces: n= 

s=  0 force(s,n)=  (-0.0258988022381-0j)
s=  1 force(s,n)=  (-0.027401054227-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0533329243594
all forces: n= 

s=  0 force(s,n)=  (-0.0533329243594-0j)
s=  1 force(s,n)=  (-0.0484737159904-0j)
actual force: n=  6 MOL[i].f[n]=  0.194990767395
all forces: n= 

s=  0 force(s,n)=  (0.194990767395-0j)
s=  1 force(s,n)=  (0.160667856433-0j)
actual force: n=  7 MOL[i].f[n]=  0.0469829152507
all forces: n= 

s=  0 force(s,n)=  (0.0469829152507-0j)
s=  1 force(s,n)=  (0.0341919517718-0j)
actual force: n=  8 MOL[i].f[n]=  -0.032932461674
all forces: n= 

s=  0 force(s,n)=  (-0.032932461674-0j)
s=  1 force(s,n)=  (-0.0211729769459-0j)
actual force: n=  9 MOL[i].f[n]=  0.0501777587
all forces: n= 

s=  0 force(s,n)=  (0.0501777587-0j)
s=  1 force(s,n)=  (0.0538607020235-0j)
actual force: n=  10 MOL[i].f[n]=  0.000353439234342
all forces: n= 

s=  0 force(s,n)=  (0.000353439234342-0j)
s=  1 force(s,n)=  (0.00318231404743-0j)
actual force: n=  11 MOL[i].f[n]=  -0.105469997093
all forces: n= 

s=  0 force(s,n)=  (-0.105469997093-0j)
s=  1 force(s,n)=  (-0.109440757325-0j)
actual force: n=  12 MOL[i].f[n]=  0.106385694951
all forces: n= 

s=  0 force(s,n)=  (0.106385694951-0j)
s=  1 force(s,n)=  (0.103874363625-0j)
actual force: n=  13 MOL[i].f[n]=  0.0668576592346
all forces: n= 

s=  0 force(s,n)=  (0.0668576592346-0j)
s=  1 force(s,n)=  (0.0674550165599-0j)
actual force: n=  14 MOL[i].f[n]=  0.0697594829894
all forces: n= 

s=  0 force(s,n)=  (0.0697594829894-0j)
s=  1 force(s,n)=  (0.0710368668608-0j)
actual force: n=  15 MOL[i].f[n]=  -0.108582630278
all forces: n= 

s=  0 force(s,n)=  (-0.108582630278-0j)
s=  1 force(s,n)=  (-0.106243334457-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0875211177946
all forces: n= 

s=  0 force(s,n)=  (-0.0875211177946-0j)
s=  1 force(s,n)=  (-0.0879189201327-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0990960102267
all forces: n= 

s=  0 force(s,n)=  (-0.0990960102267-0j)
s=  1 force(s,n)=  (-0.099372370475-0j)
actual force: n=  18 MOL[i].f[n]=  0.065993914845
all forces: n= 

s=  0 force(s,n)=  (0.065993914845-0j)
s=  1 force(s,n)=  (0.0644747744657-0j)
actual force: n=  19 MOL[i].f[n]=  0.033203968092
all forces: n= 

s=  0 force(s,n)=  (0.033203968092-0j)
s=  1 force(s,n)=  (0.034038205053-0j)
actual force: n=  20 MOL[i].f[n]=  0.0097116803962
all forces: n= 

s=  0 force(s,n)=  (0.0097116803962-0j)
s=  1 force(s,n)=  (0.0099273120088-0j)
actual force: n=  21 MOL[i].f[n]=  0.0112490862762
all forces: n= 

s=  0 force(s,n)=  (0.0112490862762-0j)
s=  1 force(s,n)=  (0.00943512474993-0j)
actual force: n=  22 MOL[i].f[n]=  0.00568800301813
all forces: n= 

s=  0 force(s,n)=  (0.00568800301813-0j)
s=  1 force(s,n)=  (0.00506126955152-0j)
actual force: n=  23 MOL[i].f[n]=  -0.00499059519689
all forces: n= 

s=  0 force(s,n)=  (-0.00499059519689-0j)
s=  1 force(s,n)=  (-0.00464924964697-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0898226409834
all forces: n= 

s=  0 force(s,n)=  (-0.0898226409834-0j)
s=  1 force(s,n)=  (-0.087877752765-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0574231395567
all forces: n= 

s=  0 force(s,n)=  (-0.0574231395567-0j)
s=  1 force(s,n)=  (-0.0572215675227-0j)
actual force: n=  26 MOL[i].f[n]=  0.000737703380179
all forces: n= 

s=  0 force(s,n)=  (0.000737703380179-0j)
s=  1 force(s,n)=  (0.00250847784955-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0249823572513
all forces: n= 

s=  0 force(s,n)=  (-0.0249823572513-0j)
s=  1 force(s,n)=  (-0.0246506484638-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0328664625266
all forces: n= 

s=  0 force(s,n)=  (-0.0328664625266-0j)
s=  1 force(s,n)=  (-0.0325713989412-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0199109205865
all forces: n= 

s=  0 force(s,n)=  (-0.0199109205865-0j)
s=  1 force(s,n)=  (-0.0197579756111-0j)
actual force: n=  30 MOL[i].f[n]=  0.0030346402336
all forces: n= 

s=  0 force(s,n)=  (0.0030346402336-0j)
s=  1 force(s,n)=  (0.00291893049514-0j)
actual force: n=  31 MOL[i].f[n]=  0.00267286145226
all forces: n= 

s=  0 force(s,n)=  (0.00267286145226-0j)
s=  1 force(s,n)=  (0.00224097784257-0j)
actual force: n=  32 MOL[i].f[n]=  -0.000165548062725
all forces: n= 

s=  0 force(s,n)=  (-0.000165548062725-0j)
s=  1 force(s,n)=  (7.59465427365e-05-0j)
actual force: n=  33 MOL[i].f[n]=  -0.14739968666
all forces: n= 

s=  0 force(s,n)=  (-0.14739968666-0j)
s=  1 force(s,n)=  (-0.0632628136822-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0132443101704
all forces: n= 

s=  0 force(s,n)=  (-0.0132443101704-0j)
s=  1 force(s,n)=  (-0.0115311111708-0j)
actual force: n=  35 MOL[i].f[n]=  0.172152368992
all forces: n= 

s=  0 force(s,n)=  (0.172152368992-0j)
s=  1 force(s,n)=  (0.257569265591-0j)
actual force: n=  36 MOL[i].f[n]=  0.00827756265588
all forces: n= 

s=  0 force(s,n)=  (0.00827756265588-0j)
s=  1 force(s,n)=  (-0.000227563028224-0j)
actual force: n=  37 MOL[i].f[n]=  -0.00661110344939
all forces: n= 

s=  0 force(s,n)=  (-0.00661110344939-0j)
s=  1 force(s,n)=  (-0.00921182348776-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0082262346978
all forces: n= 

s=  0 force(s,n)=  (-0.0082262346978-0j)
s=  1 force(s,n)=  (-0.0099813282542-0j)
actual force: n=  39 MOL[i].f[n]=  0.11166621467
all forces: n= 

s=  0 force(s,n)=  (0.11166621467-0j)
s=  1 force(s,n)=  (-0.00302438325865-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0975114626821
all forces: n= 

s=  0 force(s,n)=  (-0.0975114626821-0j)
s=  1 force(s,n)=  (-0.0853887739248-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0624292888652
all forces: n= 

s=  0 force(s,n)=  (-0.0624292888652-0j)
s=  1 force(s,n)=  (-0.141930107067-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0778327245314
all forces: n= 

s=  0 force(s,n)=  (-0.0778327245314-0j)
s=  1 force(s,n)=  (-0.0414681020715-0j)
actual force: n=  43 MOL[i].f[n]=  0.124417160274
all forces: n= 

s=  0 force(s,n)=  (0.124417160274-0j)
s=  1 force(s,n)=  (0.101070460141-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00466825573345
all forces: n= 

s=  0 force(s,n)=  (-0.00466825573345-0j)
s=  1 force(s,n)=  (-0.00650522302344-0j)
actual force: n=  45 MOL[i].f[n]=  0.0310992788586
all forces: n= 

s=  0 force(s,n)=  (0.0310992788586-0j)
s=  1 force(s,n)=  (0.109823813767-0j)
actual force: n=  46 MOL[i].f[n]=  0.0413068844714
all forces: n= 

s=  0 force(s,n)=  (0.0413068844714-0j)
s=  1 force(s,n)=  (0.0591547329407-0j)
actual force: n=  47 MOL[i].f[n]=  0.0123208316551
all forces: n= 

s=  0 force(s,n)=  (0.0123208316551-0j)
s=  1 force(s,n)=  (-0.0146740706901-0j)
actual force: n=  48 MOL[i].f[n]=  0.081738702421
all forces: n= 

s=  0 force(s,n)=  (0.081738702421-0j)
s=  1 force(s,n)=  (0.011019579048-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0216324184199
all forces: n= 

s=  0 force(s,n)=  (-0.0216324184199-0j)
s=  1 force(s,n)=  (-0.0146851959562-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0713596757949
all forces: n= 

s=  0 force(s,n)=  (-0.0713596757949-0j)
s=  1 force(s,n)=  (-0.0800645753281-0j)
actual force: n=  51 MOL[i].f[n]=  -0.113609262659
all forces: n= 

s=  0 force(s,n)=  (-0.113609262659-0j)
s=  1 force(s,n)=  (-0.114614695055-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0796173457521
all forces: n= 

s=  0 force(s,n)=  (-0.0796173457521-0j)
s=  1 force(s,n)=  (-0.0638459849149-0j)
actual force: n=  53 MOL[i].f[n]=  0.0331200193216
all forces: n= 

s=  0 force(s,n)=  (0.0331200193216-0j)
s=  1 force(s,n)=  (0.0730432535386-0j)
actual force: n=  54 MOL[i].f[n]=  -0.115179968964
all forces: n= 

s=  0 force(s,n)=  (-0.115179968964-0j)
s=  1 force(s,n)=  (-0.102655118922-0j)
actual force: n=  55 MOL[i].f[n]=  0.0515372126432
all forces: n= 

s=  0 force(s,n)=  (0.0515372126432-0j)
s=  1 force(s,n)=  (0.0342259501268-0j)
actual force: n=  56 MOL[i].f[n]=  0.169389947765
all forces: n= 

s=  0 force(s,n)=  (0.169389947765-0j)
s=  1 force(s,n)=  (0.131293208078-0j)
actual force: n=  57 MOL[i].f[n]=  0.00838745420871
all forces: n= 

s=  0 force(s,n)=  (0.00838745420871-0j)
s=  1 force(s,n)=  (0.0088093646264-0j)
actual force: n=  58 MOL[i].f[n]=  -0.010725538807
all forces: n= 

s=  0 force(s,n)=  (-0.010725538807-0j)
s=  1 force(s,n)=  (-0.0103595672481-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0421815046999
all forces: n= 

s=  0 force(s,n)=  (-0.0421815046999-0j)
s=  1 force(s,n)=  (-0.0425298678874-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0227856708147
all forces: n= 

s=  0 force(s,n)=  (-0.0227856708147-0j)
s=  1 force(s,n)=  (0.0513901810831-0j)
actual force: n=  61 MOL[i].f[n]=  0.109460143946
all forces: n= 

s=  0 force(s,n)=  (0.109460143946-0j)
s=  1 force(s,n)=  (0.0778520885455-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0730130742284
all forces: n= 

s=  0 force(s,n)=  (-0.0730130742284-0j)
s=  1 force(s,n)=  (-0.0672125133601-0j)
actual force: n=  63 MOL[i].f[n]=  0.0159415235247
all forces: n= 

s=  0 force(s,n)=  (0.0159415235247-0j)
s=  1 force(s,n)=  (0.015323737192-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0104089838261
all forces: n= 

s=  0 force(s,n)=  (-0.0104089838261-0j)
s=  1 force(s,n)=  (-0.00909186599147-0j)
actual force: n=  65 MOL[i].f[n]=  0.00938519728559
all forces: n= 

s=  0 force(s,n)=  (0.00938519728559-0j)
s=  1 force(s,n)=  (0.00932841401321-0j)
actual force: n=  66 MOL[i].f[n]=  0.125278177362
all forces: n= 

s=  0 force(s,n)=  (0.125278177362-0j)
s=  1 force(s,n)=  (0.0684537073422-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0674230664416
all forces: n= 

s=  0 force(s,n)=  (-0.0674230664416-0j)
s=  1 force(s,n)=  (-0.0419572663914-0j)
actual force: n=  68 MOL[i].f[n]=  0.0220365683974
all forces: n= 

s=  0 force(s,n)=  (0.0220365683974-0j)
s=  1 force(s,n)=  (0.031301792594-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0288656680916
all forces: n= 

s=  0 force(s,n)=  (-0.0288656680916-0j)
s=  1 force(s,n)=  (-0.0291534463427-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00165928408762
all forces: n= 

s=  0 force(s,n)=  (-0.00165928408762-0j)
s=  1 force(s,n)=  (-0.00524540755597-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0289349435004
all forces: n= 

s=  0 force(s,n)=  (-0.0289349435004-0j)
s=  1 force(s,n)=  (-0.0292890620415-0j)
actual force: n=  72 MOL[i].f[n]=  0.000150920010006
all forces: n= 

s=  0 force(s,n)=  (0.000150920010006-0j)
s=  1 force(s,n)=  (0.00059809060546-0j)
actual force: n=  73 MOL[i].f[n]=  0.000275511843414
all forces: n= 

s=  0 force(s,n)=  (0.000275511843414-0j)
s=  1 force(s,n)=  (0.00165925707942-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00488004097621
all forces: n= 

s=  0 force(s,n)=  (-0.00488004097621-0j)
s=  1 force(s,n)=  (-0.00378165303629-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0107676894604
all forces: n= 

s=  0 force(s,n)=  (-0.0107676894604-0j)
s=  1 force(s,n)=  (-0.00984705903268-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0189087331261
all forces: n= 

s=  0 force(s,n)=  (-0.0189087331261-0j)
s=  1 force(s,n)=  (-0.0109199620877-0j)
actual force: n=  77 MOL[i].f[n]=  0.00853797381608
all forces: n= 

s=  0 force(s,n)=  (0.00853797381608-0j)
s=  1 force(s,n)=  (0.00681590093164-0j)
half  4.82606648899 -17.3850879804 -0.0418342515819 -113.52893006
end  4.82606648899 -17.8034304963 -0.0418342515819 0.179107152495
Hopping probability matrix = 

     0.97161567    0.028384334
    0.025566980     0.97443302
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.82606648899 -17.8034304963 -0.0418342515819
n= 0 D(0,1,n)=  -1.30778902465
n= 1 D(0,1,n)=  -1.49919068471
n= 2 D(0,1,n)=  -7.37434351754
n= 3 D(0,1,n)=  0.687820537717
n= 4 D(0,1,n)=  3.23481295557
n= 5 D(0,1,n)=  3.80520022712
n= 6 D(0,1,n)=  -2.09923376179
n= 7 D(0,1,n)=  -2.41375096999
n= 8 D(0,1,n)=  1.65322151403
n= 9 D(0,1,n)=  7.1089659599
n= 10 D(0,1,n)=  4.52486115574
n= 11 D(0,1,n)=  0.174414975872
n= 12 D(0,1,n)=  -4.76582303425
n= 13 D(0,1,n)=  1.83494136393
n= 14 D(0,1,n)=  1.48907605339
n= 15 D(0,1,n)=  4.47063463111
n= 16 D(0,1,n)=  3.37883917592
n= 17 D(0,1,n)=  9.03352206924
n= 18 D(0,1,n)=  -2.10722610662
n= 19 D(0,1,n)=  -1.18435963519
n= 20 D(0,1,n)=  -1.0601496194
n= 21 D(0,1,n)=  -1.11099961906
n= 22 D(0,1,n)=  -3.75912598317
n= 23 D(0,1,n)=  -1.88592433226
n= 24 D(0,1,n)=  -0.527601728084
n= 25 D(0,1,n)=  -3.34649345829
n= 26 D(0,1,n)=  -0.7862301716
n= 27 D(0,1,n)=  -1.23272168372
n= 28 D(0,1,n)=  -1.9257750186
n= 29 D(0,1,n)=  -2.37737104113
n= 30 D(0,1,n)=  -0.0779247003986
n= 31 D(0,1,n)=  0.82163472376
n= 32 D(0,1,n)=  -0.0894034759776
n= 33 D(0,1,n)=  -4.03848798091
n= 34 D(0,1,n)=  2.43857688386
n= 35 D(0,1,n)=  -2.00533731176
n= 36 D(0,1,n)=  2.62537964183
n= 37 D(0,1,n)=  -1.02078871666
n= 38 D(0,1,n)=  -0.133335707416
n= 39 D(0,1,n)=  8.5360154942
n= 40 D(0,1,n)=  -0.498411751995
n= 41 D(0,1,n)=  -2.08793707504
n= 42 D(0,1,n)=  0.480517934361
n= 43 D(0,1,n)=  -1.57113778958
n= 44 D(0,1,n)=  -0.321872247992
n= 45 D(0,1,n)=  -0.790936873368
n= 46 D(0,1,n)=  2.37664257939
n= 47 D(0,1,n)=  -0.278111384253
n= 48 D(0,1,n)=  2.21758617397
n= 49 D(0,1,n)=  -4.7315168768
n= 50 D(0,1,n)=  7.03742561102
n= 51 D(0,1,n)=  -1.90618646389
n= 52 D(0,1,n)=  -1.53519155966
n= 53 D(0,1,n)=  -1.79826108459
n= 54 D(0,1,n)=  -7.57447952496
n= 55 D(0,1,n)=  -3.45046822027
n= 56 D(0,1,n)=  -0.809443602221
n= 57 D(0,1,n)=  1.78775628955
n= 58 D(0,1,n)=  1.83716267453
n= 59 D(0,1,n)=  -1.23977444877
n= 60 D(0,1,n)=  2.33580557831
n= 61 D(0,1,n)=  1.92295474828
n= 62 D(0,1,n)=  0.00568211321248
n= 63 D(0,1,n)=  -0.0080765710532
n= 64 D(0,1,n)=  -0.309940164618
n= 65 D(0,1,n)=  -0.704491613436
n= 66 D(0,1,n)=  -4.99218755433
n= 67 D(0,1,n)=  2.40194907492
n= 68 D(0,1,n)=  -0.482775650897
n= 69 D(0,1,n)=  1.94546586873
n= 70 D(0,1,n)=  2.30032999555
n= 71 D(0,1,n)=  0.767185531231
n= 72 D(0,1,n)=  0.32032657115
n= 73 D(0,1,n)=  0.341701452588
n= 74 D(0,1,n)=  -0.421933715458
n= 75 D(0,1,n)=  0.0233999462614
n= 76 D(0,1,n)=  -0.168255954499
n= 77 D(0,1,n)=  -0.109032095375
v=  [-0.00015222660105132917, -3.7061665701981417e-05, 0.0001658248874090215, -0.00083225931985919926, 0.00032162542105256448, -0.00037784525885876756, -0.00022345952180125489, -0.00010032380456853229, -0.00036616880660657016, 0.00017562589154759682, 0.00023647010019958422, -0.00010256169062595835, -0.00050160880869446801, -0.0013668449174150581, 0.00055016650490023853, 0.00032925270480447003, 0.00083681904827277319, -0.00018235871144082783, 0.0038066270327568822, -0.00053268258951023526, 0.0027627296428019035, -0.00034100295407205283, 0.0021483444161734754, 0.002865852434081508, -0.00036287923210235506, -0.00049484266264983551, 0.0018018762139349804, 0.00085149298584831327, -0.001012760953041214, 0.0019066212170035192, -0.0016294436221793527, -0.00078875219006000494, -0.001359894293821414, 0.00022622774432670307, -0.00012242898997708189, -0.00011145391611804753, 0.001730189034872823, -0.00063495731526753236, -0.0016764837867025762, 2.9830462306419475e-06, 2.4697343646911926e-05, 0.00014557219692909888, -0.00016727481552827758, 0.00081632765975404691, 0.0028456110112286812, 0.00058768319238716987, 2.6274514579030146e-05, -0.00070209205933900135, -0.00056815321890665599, 0.00019749848493611115, -0.00010173169450015664, -2.9505471154036046e-05, -0.00043541241208750023, 0.00050114978794892073, -0.00012115440265163424, 0.00094915338015238244, -3.0832880551118903e-05, 0.0031917978092301999, 0.00024171901355355744, 0.00010843182417024418, 0.00075511769750417706, 0.00016852076510021709, -9.8561320370998604e-05, 0.0027646429130268983, 0.0022553388482956672, 0.0014727762189458476, -0.00046684848264617597, -0.00061582430651986738, -0.00014269961727157005, -0.0013448493906489116, -0.0011257583161061802, -0.0011801981554863459, 0.00026641398029748393, -0.00049313962925823197, 0.00068947510071959233, 0.00053163503436427176, -0.0011762876506121788, -0.00013289042243540812]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999745
Pold_max = 1.9998987
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9998987
den_err = 1.9990780
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999892
Pold_max = 1.9999745
den_err = 1.9998984
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999996
Pold_max = 1.9999995
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999919
Pold_max = 1.9999892
den_err = 1.9999961
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999996
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999919
Pold_max = 1.9999919
den_err = 1.9999960
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999762
Pold_max = 1.9999997
den_err = 0.39999893
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999120
Pold_max = 1.6005848
den_err = 0.31999316
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9323445
Pold_max = 1.5574737
den_err = 0.25598169
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5548269
Pold_max = 1.4863459
den_err = 0.19045324
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5321409
Pold_max = 1.4308854
den_err = 0.13797388
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5172791
Pold_max = 1.3704554
den_err = 0.11229982
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5075084
Pold_max = 1.3687523
den_err = 0.090716724
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5010721
Pold_max = 1.3872074
den_err = 0.073062883
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4968504
Pold_max = 1.4001128
den_err = 0.058762201
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4941195
Pold_max = 1.4090905
den_err = 0.047226746
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4924034
Pold_max = 1.4153600
den_err = 0.037941483
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4913836
Pold_max = 1.4311119
den_err = 0.030476086
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4908435
Pold_max = 1.4433702
den_err = 0.024477854
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4906343
Pold_max = 1.4529729
den_err = 0.019660328
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4906518
Pold_max = 1.4605470
den_err = 0.015791962
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4908231
Pold_max = 1.4665645
den_err = 0.012686110
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4910967
Pold_max = 1.4713819
den_err = 0.010192571
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4914357
Pold_max = 1.4752702
den_err = 0.0081905967
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4918140
Pold_max = 1.4784355
den_err = 0.0065831884
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4922130
Pold_max = 1.4810355
den_err = 0.0052924593
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4926196
Pold_max = 1.4831912
den_err = 0.0042558901
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4930246
Pold_max = 1.4849956
den_err = 0.0034233067
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4934216
Pold_max = 1.4865204
den_err = 0.0028668241
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4938062
Pold_max = 1.4878212
den_err = 0.0024105074
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4941757
Pold_max = 1.4889413
den_err = 0.0020337904
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4945283
Pold_max = 1.4899143
den_err = 0.0017219941
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4948631
Pold_max = 1.4907666
den_err = 0.0014632314
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4951798
Pold_max = 1.4915189
den_err = 0.0012478672
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4954783
Pold_max = 1.4921877
den_err = 0.0010680845
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4957592
Pold_max = 1.4927862
den_err = 0.00091753393
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4960228
Pold_max = 1.4933246
den_err = 0.00079105200
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4962698
Pold_max = 1.4938115
den_err = 0.00068443393
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4965011
Pold_max = 1.4942538
den_err = 0.00059425054
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4967173
Pold_max = 1.4946570
den_err = 0.00051770073
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4969193
Pold_max = 1.4950258
den_err = 0.00045422923
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4971079
Pold_max = 1.4953641
den_err = 0.00040595038
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4972838
Pold_max = 1.4956751
den_err = 0.00036382086
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4974480
Pold_max = 1.4959617
den_err = 0.00032693114
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4976010
Pold_max = 1.4962261
den_err = 0.00029452021
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4977436
Pold_max = 1.4964705
den_err = 0.00026594996
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4978765
Pold_max = 1.4966966
den_err = 0.00024068408
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4980003
Pold_max = 1.4969060
den_err = 0.00021827066
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4981156
Pold_max = 1.4971001
den_err = 0.00019832792
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4982230
Pold_max = 1.4972801
den_err = 0.00018053244
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4983230
Pold_max = 1.4974472
den_err = 0.00016460942
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4984161
Pold_max = 1.4976024
den_err = 0.00015032467
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4985029
Pold_max = 1.4977465
den_err = 0.00013747801
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4985836
Pold_max = 1.4978804
den_err = 0.00012589776
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4986588
Pold_max = 1.4980049
den_err = 0.00011574082
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4987288
Pold_max = 1.4981206
den_err = 0.00010762912
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4987940
Pold_max = 1.4982283
den_err = 0.00010010280
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4988546
Pold_max = 1.4983284
den_err = 9.3116047e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4989111
Pold_max = 1.4984215
den_err = 8.6627391e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4989637
Pold_max = 1.4985081
den_err = 8.1488284e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4990127
Pold_max = 1.4985887
den_err = 7.6876692e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4990582
Pold_max = 1.4986637
den_err = 7.2485129e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4991007
Pold_max = 1.4987335
den_err = 6.8310057e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4991402
Pold_max = 1.4987985
den_err = 6.4346589e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4991770
Pold_max = 1.4988589
den_err = 6.0588815e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4992112
Pold_max = 1.4989152
den_err = 5.7030074e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4992431
Pold_max = 1.4989675
den_err = 5.3663175e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4992728
Pold_max = 1.4990163
den_err = 5.0480578e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4993004
Pold_max = 1.4990616
den_err = 4.7474537e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4993261
Pold_max = 1.4991039
den_err = 4.4637222e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4993501
Pold_max = 1.4991432
den_err = 4.1960811e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4993724
Pold_max = 1.4991798
den_err = 3.9437560e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4993931
Pold_max = 1.4992138
den_err = 3.7059867e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4994125
Pold_max = 1.4992455
den_err = 3.4820313e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4994305
Pold_max = 1.4992751
den_err = 3.2711694e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4994472
Pold_max = 1.4993025
den_err = 3.0727047e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4994628
Pold_max = 1.4993281
den_err = 2.8859668e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4994773
Pold_max = 1.4993519
den_err = 2.7103118e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4994908
Pold_max = 1.4993741
den_err = 2.5451237e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4995034
Pold_max = 1.4993948
den_err = 2.3898136e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4995152
Pold_max = 1.4994140
den_err = 2.2438206e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4995261
Pold_max = 1.4994319
den_err = 2.1066107e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4995362
Pold_max = 1.4994485
den_err = 1.9776767e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4995457
Pold_max = 1.4994640
den_err = 1.8565372e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4995545
Pold_max = 1.4994785
den_err = 1.7427361e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4995627
Pold_max = 1.4994919
den_err = 1.6358418e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4995703
Pold_max = 1.4995044
den_err = 1.5354458e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4995774
Pold_max = 1.4995161
den_err = 1.4411623e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4995840
Pold_max = 1.4995269
den_err = 1.3526268e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4995901
Pold_max = 1.4995370
den_err = 1.2694954e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4995959
Pold_max = 1.4995464
den_err = 1.1914439e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.4996012
Pold_max = 1.4995552
den_err = 1.1181666e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.4996062
Pold_max = 1.4995633
den_err = 1.0493754e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.4996108
Pold_max = 1.4995709
den_err = 9.8479892e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.8190000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1510000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.87094
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.063000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7610000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.11679
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.8710000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.602
actual force: n=  0 MOL[i].f[n]=  0.00797886927669
all forces: n= 

s=  0 force(s,n)=  (0.00797886927669-0j)
s=  1 force(s,n)=  (0.00188009578401-0j)
actual force: n=  1 MOL[i].f[n]=  0.075272402883
all forces: n= 

s=  0 force(s,n)=  (0.075272402883-0j)
s=  1 force(s,n)=  (0.0738458286402-0j)
actual force: n=  2 MOL[i].f[n]=  0.102464156766
all forces: n= 

s=  0 force(s,n)=  (0.102464156766-0j)
s=  1 force(s,n)=  (0.103559246637-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0307964099698
all forces: n= 

s=  0 force(s,n)=  (-0.0307964099698-0j)
s=  1 force(s,n)=  (-0.0279557538093-0j)
actual force: n=  4 MOL[i].f[n]=  0.00145951884688
all forces: n= 

s=  0 force(s,n)=  (0.00145951884688-0j)
s=  1 force(s,n)=  (0.000206939998434-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0120398034888
all forces: n= 

s=  0 force(s,n)=  (-0.0120398034888-0j)
s=  1 force(s,n)=  (-0.00727233319028-0j)
actual force: n=  6 MOL[i].f[n]=  0.19788286464
all forces: n= 

s=  0 force(s,n)=  (0.19788286464-0j)
s=  1 force(s,n)=  (0.165290486362-0j)
actual force: n=  7 MOL[i].f[n]=  0.0584115095614
all forces: n= 

s=  0 force(s,n)=  (0.0584115095614-0j)
s=  1 force(s,n)=  (0.0458061897561-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0236371564722
all forces: n= 

s=  0 force(s,n)=  (-0.0236371564722-0j)
s=  1 force(s,n)=  (-0.0123614164085-0j)
actual force: n=  9 MOL[i].f[n]=  0.0268455190636
all forces: n= 

s=  0 force(s,n)=  (0.0268455190636-0j)
s=  1 force(s,n)=  (0.0304186464983-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0250858751845
all forces: n= 

s=  0 force(s,n)=  (-0.0250858751845-0j)
s=  1 force(s,n)=  (-0.0224606065967-0j)
actual force: n=  11 MOL[i].f[n]=  -0.104278805604
all forces: n= 

s=  0 force(s,n)=  (-0.104278805604-0j)
s=  1 force(s,n)=  (-0.107825000851-0j)
actual force: n=  12 MOL[i].f[n]=  0.135203544011
all forces: n= 

s=  0 force(s,n)=  (0.135203544011-0j)
s=  1 force(s,n)=  (0.132851771675-0j)
actual force: n=  13 MOL[i].f[n]=  0.0955394788196
all forces: n= 

s=  0 force(s,n)=  (0.0955394788196-0j)
s=  1 force(s,n)=  (0.0960279474555-0j)
actual force: n=  14 MOL[i].f[n]=  0.0804850400013
all forces: n= 

s=  0 force(s,n)=  (0.0804850400013-0j)
s=  1 force(s,n)=  (0.0817159648436-0j)
actual force: n=  15 MOL[i].f[n]=  -0.132681352818
all forces: n= 

s=  0 force(s,n)=  (-0.132681352818-0j)
s=  1 force(s,n)=  (-0.130464702011-0j)
actual force: n=  16 MOL[i].f[n]=  -0.10398405832
all forces: n= 

s=  0 force(s,n)=  (-0.10398405832-0j)
s=  1 force(s,n)=  (-0.104242749413-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0998096225675
all forces: n= 

s=  0 force(s,n)=  (-0.0998096225675-0j)
s=  1 force(s,n)=  (-0.100003748978-0j)
actual force: n=  18 MOL[i].f[n]=  0.0248693875531
all forces: n= 

s=  0 force(s,n)=  (0.0248693875531-0j)
s=  1 force(s,n)=  (0.0234783072069-0j)
actual force: n=  19 MOL[i].f[n]=  0.00742731352097
all forces: n= 

s=  0 force(s,n)=  (0.00742731352097-0j)
s=  1 force(s,n)=  (0.0081897944721-0j)
actual force: n=  20 MOL[i].f[n]=  0.0107500957671
all forces: n= 

s=  0 force(s,n)=  (0.0107500957671-0j)
s=  1 force(s,n)=  (0.0110518576308-0j)
actual force: n=  21 MOL[i].f[n]=  0.00407769422607
all forces: n= 

s=  0 force(s,n)=  (0.00407769422607-0j)
s=  1 force(s,n)=  (0.00233837109197-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0235218129688
all forces: n= 

s=  0 force(s,n)=  (-0.0235218129688-0j)
s=  1 force(s,n)=  (-0.0241423307467-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0469777420612
all forces: n= 

s=  0 force(s,n)=  (-0.0469777420612-0j)
s=  1 force(s,n)=  (-0.0466461074364-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0757719156756
all forces: n= 

s=  0 force(s,n)=  (-0.0757719156756-0j)
s=  1 force(s,n)=  (-0.0739305574234-0j)
actual force: n=  25 MOL[i].f[n]=  -0.045491330456
all forces: n= 

s=  0 force(s,n)=  (-0.045491330456-0j)
s=  1 force(s,n)=  (-0.0451338494373-0j)
actual force: n=  26 MOL[i].f[n]=  -0.000823524204283
all forces: n= 

s=  0 force(s,n)=  (-0.000823524204283-0j)
s=  1 force(s,n)=  (0.000792323697764-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0260528352701
all forces: n= 

s=  0 force(s,n)=  (-0.0260528352701-0j)
s=  1 force(s,n)=  (-0.0257329864448-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0447992590429
all forces: n= 

s=  0 force(s,n)=  (-0.0447992590429-0j)
s=  1 force(s,n)=  (-0.0444956248455-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0403790361525
all forces: n= 

s=  0 force(s,n)=  (-0.0403790361525-0j)
s=  1 force(s,n)=  (-0.0402626384416-0j)
actual force: n=  30 MOL[i].f[n]=  0.00678109216472
all forces: n= 

s=  0 force(s,n)=  (0.00678109216472-0j)
s=  1 force(s,n)=  (0.00666700524177-0j)
actual force: n=  31 MOL[i].f[n]=  0.00393005669825
all forces: n= 

s=  0 force(s,n)=  (0.00393005669825-0j)
s=  1 force(s,n)=  (0.00353540052043-0j)
actual force: n=  32 MOL[i].f[n]=  -0.000304461753612
all forces: n= 

s=  0 force(s,n)=  (-0.000304461753612-0j)
s=  1 force(s,n)=  (-9.19456352879e-05-0j)
actual force: n=  33 MOL[i].f[n]=  -0.130828220673
all forces: n= 

s=  0 force(s,n)=  (-0.130828220673-0j)
s=  1 force(s,n)=  (-0.0496207661061-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0323647144925
all forces: n= 

s=  0 force(s,n)=  (-0.0323647144925-0j)
s=  1 force(s,n)=  (-0.0302031526085-0j)
actual force: n=  35 MOL[i].f[n]=  0.174528565083
all forces: n= 

s=  0 force(s,n)=  (0.174528565083-0j)
s=  1 force(s,n)=  (0.257896402914-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0106564089837
all forces: n= 

s=  0 force(s,n)=  (-0.0106564089837-0j)
s=  1 force(s,n)=  (-0.0190088331694-0j)
actual force: n=  37 MOL[i].f[n]=  0.0117803382212
all forces: n= 

s=  0 force(s,n)=  (0.0117803382212-0j)
s=  1 force(s,n)=  (0.00943495211913-0j)
actual force: n=  38 MOL[i].f[n]=  -0.00468996226553
all forces: n= 

s=  0 force(s,n)=  (-0.00468996226553-0j)
s=  1 force(s,n)=  (-0.00640392083781-0j)
actual force: n=  39 MOL[i].f[n]=  0.121663530344
all forces: n= 

s=  0 force(s,n)=  (0.121663530344-0j)
s=  1 force(s,n)=  (0.00729516559928-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0898409387054
all forces: n= 

s=  0 force(s,n)=  (-0.0898409387054-0j)
s=  1 force(s,n)=  (-0.0786234010752-0j)
actual force: n=  41 MOL[i].f[n]=  -0.073852835831
all forces: n= 

s=  0 force(s,n)=  (-0.073852835831-0j)
s=  1 force(s,n)=  (-0.150837710078-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0738757651195
all forces: n= 

s=  0 force(s,n)=  (-0.0738757651195-0j)
s=  1 force(s,n)=  (-0.0378502384741-0j)
actual force: n=  43 MOL[i].f[n]=  0.119267265602
all forces: n= 

s=  0 force(s,n)=  (0.119267265602-0j)
s=  1 force(s,n)=  (0.0963178410755-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0107279079164
all forces: n= 

s=  0 force(s,n)=  (-0.0107279079164-0j)
s=  1 force(s,n)=  (-0.0111813827838-0j)
actual force: n=  45 MOL[i].f[n]=  -0.00236009366488
all forces: n= 

s=  0 force(s,n)=  (-0.00236009366488-0j)
s=  1 force(s,n)=  (0.0803587612455-0j)
actual force: n=  46 MOL[i].f[n]=  0.0413572833101
all forces: n= 

s=  0 force(s,n)=  (0.0413572833101-0j)
s=  1 force(s,n)=  (0.0586572516793-0j)
actual force: n=  47 MOL[i].f[n]=  0.0379796087309
all forces: n= 

s=  0 force(s,n)=  (0.0379796087309-0j)
s=  1 force(s,n)=  (0.00986981993613-0j)
actual force: n=  48 MOL[i].f[n]=  0.128424023542
all forces: n= 

s=  0 force(s,n)=  (0.128424023542-0j)
s=  1 force(s,n)=  (0.0535199360786-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0183398875886
all forces: n= 

s=  0 force(s,n)=  (-0.0183398875886-0j)
s=  1 force(s,n)=  (-0.0105294945034-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0464818575546
all forces: n= 

s=  0 force(s,n)=  (-0.0464818575546-0j)
s=  1 force(s,n)=  (-0.0542320199698-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0626682643626
all forces: n= 

s=  0 force(s,n)=  (-0.0626682643626-0j)
s=  1 force(s,n)=  (-0.0647936692495-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0612355299858
all forces: n= 

s=  0 force(s,n)=  (-0.0612355299858-0j)
s=  1 force(s,n)=  (-0.0467310913331-0j)
actual force: n=  53 MOL[i].f[n]=  0.0162264925461
all forces: n= 

s=  0 force(s,n)=  (0.0162264925461-0j)
s=  1 force(s,n)=  (0.0571211008558-0j)
actual force: n=  54 MOL[i].f[n]=  -0.140269182026
all forces: n= 

s=  0 force(s,n)=  (-0.140269182026-0j)
s=  1 force(s,n)=  (-0.126575486847-0j)
actual force: n=  55 MOL[i].f[n]=  0.0420094226017
all forces: n= 

s=  0 force(s,n)=  (0.0420094226017-0j)
s=  1 force(s,n)=  (0.0253895812166-0j)
actual force: n=  56 MOL[i].f[n]=  0.16787089384
all forces: n= 

s=  0 force(s,n)=  (0.16787089384-0j)
s=  1 force(s,n)=  (0.127559247067-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0102685065541
all forces: n= 

s=  0 force(s,n)=  (-0.0102685065541-0j)
s=  1 force(s,n)=  (-0.00965888411468-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0115290930153
all forces: n= 

s=  0 force(s,n)=  (-0.0115290930153-0j)
s=  1 force(s,n)=  (-0.0116615395629-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0707005361977
all forces: n= 

s=  0 force(s,n)=  (-0.0707005361977-0j)
s=  1 force(s,n)=  (-0.0710593584413-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0457647471221
all forces: n= 

s=  0 force(s,n)=  (-0.0457647471221-0j)
s=  1 force(s,n)=  (0.0280037759805-0j)
actual force: n=  61 MOL[i].f[n]=  0.105656359779
all forces: n= 

s=  0 force(s,n)=  (0.105656359779-0j)
s=  1 force(s,n)=  (0.0754435109878-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0597543704529
all forces: n= 

s=  0 force(s,n)=  (-0.0597543704529-0j)
s=  1 force(s,n)=  (-0.0543849451712-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0315966770334
all forces: n= 

s=  0 force(s,n)=  (-0.0315966770334-0j)
s=  1 force(s,n)=  (-0.0323131854623-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0257950064195
all forces: n= 

s=  0 force(s,n)=  (-0.0257950064195-0j)
s=  1 force(s,n)=  (-0.0241915208012-0j)
actual force: n=  65 MOL[i].f[n]=  0.00379060345575
all forces: n= 

s=  0 force(s,n)=  (0.00379060345575-0j)
s=  1 force(s,n)=  (0.00374152923078-0j)
actual force: n=  66 MOL[i].f[n]=  0.150428147035
all forces: n= 

s=  0 force(s,n)=  (0.150428147035-0j)
s=  1 force(s,n)=  (0.0950641627786-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0677774238512
all forces: n= 

s=  0 force(s,n)=  (-0.0677774238512-0j)
s=  1 force(s,n)=  (-0.0437776604581-0j)
actual force: n=  68 MOL[i].f[n]=  0.024364893068
all forces: n= 

s=  0 force(s,n)=  (0.024364893068-0j)
s=  1 force(s,n)=  (0.0343302047509-0j)
actual force: n=  69 MOL[i].f[n]=  -0.00955828087471
all forces: n= 

s=  0 force(s,n)=  (-0.00955828087471-0j)
s=  1 force(s,n)=  (-0.00982233079013-0j)
actual force: n=  70 MOL[i].f[n]=  0.00245694171995
all forces: n= 

s=  0 force(s,n)=  (0.00245694171995-0j)
s=  1 force(s,n)=  (-0.00147092131779-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0281049447373
all forces: n= 

s=  0 force(s,n)=  (-0.0281049447373-0j)
s=  1 force(s,n)=  (-0.0283483910525-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00218994314396
all forces: n= 

s=  0 force(s,n)=  (-0.00218994314396-0j)
s=  1 force(s,n)=  (-0.00177537423872-0j)
actual force: n=  73 MOL[i].f[n]=  0.000325218547862
all forces: n= 

s=  0 force(s,n)=  (0.000325218547862-0j)
s=  1 force(s,n)=  (0.00151365560577-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0129946565617
all forces: n= 

s=  0 force(s,n)=  (-0.0129946565617-0j)
s=  1 force(s,n)=  (-0.0119650040653-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0188160685629
all forces: n= 

s=  0 force(s,n)=  (-0.0188160685629-0j)
s=  1 force(s,n)=  (-0.0176637174025-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0151281800807
all forces: n= 

s=  0 force(s,n)=  (-0.0151281800807-0j)
s=  1 force(s,n)=  (-0.00670495082729-0j)
actual force: n=  77 MOL[i].f[n]=  0.0170968745628
all forces: n= 

s=  0 force(s,n)=  (0.0170968745628-0j)
s=  1 force(s,n)=  (0.0152382257771-0j)
half  4.80942130259 -18.2217730121 -0.0307964099698 -113.527659359
end  4.80942130259 -18.5297371118 -0.0307964099698 0.17797493289
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.80942130259 -18.5297371118 -0.0307964099698
n= 0 D(0,1,n)=  -1.22934811242
n= 1 D(0,1,n)=  0.578546208159
n= 2 D(0,1,n)=  -7.8285986496
n= 3 D(0,1,n)=  0.840013128534
n= 4 D(0,1,n)=  2.20964857551
n= 5 D(0,1,n)=  3.94922562644
n= 6 D(0,1,n)=  1.44738282494
n= 7 D(0,1,n)=  -2.56765828415
n= 8 D(0,1,n)=  -5.05596600593
n= 9 D(0,1,n)=  6.09577762854
n= 10 D(0,1,n)=  6.34822103279
n= 11 D(0,1,n)=  -3.36604723644
n= 12 D(0,1,n)=  -4.33653259622
n= 13 D(0,1,n)=  -4.77363742486
n= 14 D(0,1,n)=  0.781901717561
n= 15 D(0,1,n)=  5.50125986787
n= 16 D(0,1,n)=  2.41585670051
n= 17 D(0,1,n)=  10.5789174836
n= 18 D(0,1,n)=  -2.16446675661
n= 19 D(0,1,n)=  -1.17773611133
n= 20 D(0,1,n)=  -1.02346682503
n= 21 D(0,1,n)=  1.46291595437
n= 22 D(0,1,n)=  -2.68775362606
n= 23 D(0,1,n)=  -1.79138179819
n= 24 D(0,1,n)=  -1.19779168851
n= 25 D(0,1,n)=  -4.2578609462
n= 26 D(0,1,n)=  -0.214466193465
n= 27 D(0,1,n)=  -0.561071925217
n= 28 D(0,1,n)=  0.0147554361491
n= 29 D(0,1,n)=  -0.475348113705
n= 30 D(0,1,n)=  -0.867441441905
n= 31 D(0,1,n)=  0.963374750617
n= 32 D(0,1,n)=  -0.360974572693
n= 33 D(0,1,n)=  -5.04089705285
n= 34 D(0,1,n)=  3.57197250528
n= 35 D(0,1,n)=  8.10587947508
n= 36 D(0,1,n)=  1.94027115487
n= 37 D(0,1,n)=  -0.798842760947
n= 38 D(0,1,n)=  -1.34714267394
n= 39 D(0,1,n)=  3.93488112221
n= 40 D(0,1,n)=  -1.59852144279
n= 41 D(0,1,n)=  1.78961279157
n= 42 D(0,1,n)=  0.487587974776
n= 43 D(0,1,n)=  0.740113480469
n= 44 D(0,1,n)=  0.303183645762
n= 45 D(0,1,n)=  -10.7461487108
n= 46 D(0,1,n)=  1.26528243816
n= 47 D(0,1,n)=  -4.64335605987
n= 48 D(0,1,n)=  3.63562082781
n= 49 D(0,1,n)=  -3.78034233364
n= 50 D(0,1,n)=  -12.1679063928
n= 51 D(0,1,n)=  -0.144270437471
n= 52 D(0,1,n)=  -0.334774852067
n= 53 D(0,1,n)=  2.95552983833
n= 54 D(0,1,n)=  2.10583462192
n= 55 D(0,1,n)=  -2.33397577891
n= 56 D(0,1,n)=  -4.96998126851
n= 57 D(0,1,n)=  1.63668576281
n= 58 D(0,1,n)=  1.85709362477
n= 59 D(0,1,n)=  9.32164912689
n= 60 D(0,1,n)=  1.07424114211
n= 61 D(0,1,n)=  0.683744998424
n= 62 D(0,1,n)=  -1.51829627835
n= 63 D(0,1,n)=  1.42415925834
n= 64 D(0,1,n)=  0.652273883975
n= 65 D(0,1,n)=  0.29836562404
n= 66 D(0,1,n)=  -1.52022094413
n= 67 D(0,1,n)=  1.43091648076
n= 68 D(0,1,n)=  6.09342233705
n= 69 D(0,1,n)=  -3.82322522282
n= 70 D(0,1,n)=  1.4063810204
n= 71 D(0,1,n)=  1.91319273526
n= 72 D(0,1,n)=  0.0824340123076
n= 73 D(0,1,n)=  0.29539552353
n= 74 D(0,1,n)=  -1.32984905223
n= 75 D(0,1,n)=  -0.0376503924733
n= 76 D(0,1,n)=  -0.122473098566
n= 77 D(0,1,n)=  0.0019007191047
v=  [-0.00014493808054010895, 3.1698008547097228e-05, 0.00025942362707471783, -0.00086039115883950422, 0.00032295865921991523, -0.00038884335290397762, -4.2697904117106121e-05, -4.6966183235706099e-05, -0.00038776082595171692, 0.00020014867911866512, 0.00021355470837103484, -0.00019781807184681791, -0.00037810336330651483, -0.0012795717178099829, 0.00062368780780083972, 0.00020805122525475986, 0.00074183191217287844, -0.00027353259286103099, 0.0040773319015274569, -0.0004518358083934933, 0.002879745120473147, -0.00029661699249580438, 0.0018923079826512622, 0.0023544967172316202, -0.0011876613641782728, -0.00099001869442819188, 0.0017929121004772544, 0.00056790621324139358, -0.0015004037433730911, 0.0014670928345932111, -0.0015556310017175794, -0.00074597327238503351, -0.001363208379416863, 0.00012374858035944564, -0.00014778062180516392, 2.5256201516005695e-05, 0.0016141933438113376, -0.000506727582813184, -0.0017275343249163033, 9.8283408879810537e-05, -4.5676037884825669e-05, 8.7722469755406989e-05, -0.00097141722793448056, 0.002114559448315598, 0.0027288370497273555, 0.00058552729905336927, 6.4053477642685229e-05, -0.00066739852725521479, -0.00045084071543529151, 0.00018074540348715946, -0.00014419184272892457, -8.6751543795358241e-05, -0.00049134971358219916, 0.0005159723297961502, -0.0002492871962638724, 0.00098752805802705505, 0.00012251346597516019, 0.003080024460841011, 0.00011622410118030345, -0.00066114801902280316, 0.00071331261378575759, 0.00026503551157401183, -0.00015314561541050585, 0.0024207110694433147, 0.0019745585591626259, 0.0015140371791870384, -0.00032943569931747577, -0.00067773748328789612, -0.00012044282665104977, -0.0014488918872459832, -0.0010990143488711244, -0.0014861222704526432, 0.00024257630958136731, -0.00048959960463426438, 0.0005480274357238141, 0.00032682092865977757, -0.0013409588551095881, 5.3210146990673248e-05]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999737
Pold_max = 1.9998993
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9998993
den_err = 1.9990690
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999894
Pold_max = 1.9999737
den_err = 1.9998966
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999920
Pold_max = 1.9999894
den_err = 1.9999961
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999945
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999921
Pold_max = 1.9999920
den_err = 1.9999945
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999763
Pold_max = 1.9999997
den_err = 0.39999890
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999115
Pold_max = 1.6005947
den_err = 0.31999337
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9310214
Pold_max = 1.5635055
den_err = 0.25598174
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5547797
Pold_max = 1.4912879
den_err = 0.19023166
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5329947
Pold_max = 1.4343527
den_err = 0.13779509
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5186291
Pold_max = 1.3734348
den_err = 0.11218860
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5091367
Pold_max = 1.3616253
den_err = 0.090648937
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5028582
Pold_max = 1.3790954
den_err = 0.073024586
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4987255
Pold_max = 1.3912042
den_err = 0.058743873
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4960433
Pold_max = 1.3995330
den_err = 0.047221722
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4943517
Pold_max = 1.4162991
den_err = 0.037945104
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4933418
Pold_max = 1.4322479
den_err = 0.030485114
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4928028
Pold_max = 1.4446687
den_err = 0.024490053
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4925890
Pold_max = 1.4544033
den_err = 0.019674168
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4925989
Pold_max = 1.4620832
den_err = 0.015806411
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4927607
Pold_max = 1.4681844
den_err = 0.012700488
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4930238
Pold_max = 1.4730673
den_err = 0.010206440
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4933520
Pold_max = 1.4770060
den_err = 0.0082036920
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4937195
Pold_max = 1.4802095
den_err = 0.0065953624
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4941080
Pold_max = 1.4828380
den_err = 0.0053036461
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4945043
Pold_max = 1.4850143
den_err = 0.0042660779
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4948995
Pold_max = 1.4868331
den_err = 0.0035328329
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4952870
Pold_max = 1.4883673
den_err = 0.0029657688
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4956627
Pold_max = 1.4896738
den_err = 0.0024982310
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4960236
Pold_max = 1.4907964
den_err = 0.0021117896
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4963681
Pold_max = 1.4917697
den_err = 0.0017915290
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4966953
Pold_max = 1.4926204
den_err = 0.0015253678
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4970046
Pold_max = 1.4933700
den_err = 0.0013035115
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4972963
Pold_max = 1.4940350
den_err = 0.0011180110
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4975706
Pold_max = 1.4946290
den_err = 0.00096240734
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4978280
Pold_max = 1.4951624
den_err = 0.00083144580
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4980692
Pold_max = 1.4956441
den_err = 0.00072084501
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4982948
Pold_max = 1.4960809
den_err = 0.00062711137
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4985057
Pold_max = 1.4964785
den_err = 0.00054738926
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4987026
Pold_max = 1.4968418
den_err = 0.00047934024
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4988864
Pold_max = 1.4971746
den_err = 0.00042104568
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4990578
Pold_max = 1.4974802
den_err = 0.00037092798
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4992176
Pold_max = 1.4977614
den_err = 0.00032768709
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4993665
Pold_max = 1.4980207
den_err = 0.00029424915
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4995051
Pold_max = 1.4982601
den_err = 0.00026530934
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4996343
Pold_max = 1.4984814
den_err = 0.00023972994
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4997545
Pold_max = 1.4986861
den_err = 0.00021705299
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4998664
Pold_max = 1.4988757
den_err = 0.00019689116
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4999706
Pold_max = 1.4990515
den_err = 0.00017891594
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5000675
Pold_max = 1.4992145
den_err = 0.00016284791
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5001578
Pold_max = 1.4993657
den_err = 0.00014844870
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5002417
Pold_max = 1.4995061
den_err = 0.00013551435
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5003198
Pold_max = 1.4996364
den_err = 0.00012386978
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5003925
Pold_max = 1.4997575
den_err = 0.00011336425
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5004601
Pold_max = 1.4998699
den_err = 0.00010553789
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5005229
Pold_max = 1.4999744
den_err = 9.9560403e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5005814
Pold_max = 1.5000716
den_err = 9.3850449e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5006359
Pold_max = 1.5001618
den_err = 8.8408603e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5006865
Pold_max = 1.5002458
den_err = 8.3232661e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5007336
Pold_max = 1.5003238
den_err = 7.8318240e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5007774
Pold_max = 1.5003963
den_err = 7.3659269e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5008182
Pold_max = 1.5004638
den_err = 6.9248410e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5008561
Pold_max = 1.5005265
den_err = 6.5077390e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5008913
Pold_max = 1.5005848
den_err = 6.1137282e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5009241
Pold_max = 1.5006391
den_err = 5.7418732e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5009546
Pold_max = 1.5006895
den_err = 5.3912144e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5009830
Pold_max = 1.5007364
den_err = 5.0607824e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5010094
Pold_max = 1.5007801
den_err = 4.7496099e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5010340
Pold_max = 1.5008207
den_err = 4.4567409e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5010568
Pold_max = 1.5008584
den_err = 4.1812382e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5010781
Pold_max = 1.5008935
den_err = 3.9221885e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5010978
Pold_max = 1.5009262
den_err = 3.6787065e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5011162
Pold_max = 1.5009566
den_err = 3.4499382e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5011333
Pold_max = 1.5009848
den_err = 3.2350624e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5011492
Pold_max = 1.5010111
den_err = 3.0332926e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5011640
Pold_max = 1.5010355
den_err = 2.8438770e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5011778
Pold_max = 1.5010583
den_err = 2.6660989e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5011906
Pold_max = 1.5010794
den_err = 2.4992766e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5012025
Pold_max = 1.5010991
den_err = 2.3427628e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5012136
Pold_max = 1.5011174
den_err = 2.1959435e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5012238
Pold_max = 1.5011344
den_err = 2.0582378e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5012334
Pold_max = 1.5011502
den_err = 1.9290959e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5012423
Pold_max = 1.5011650
den_err = 1.8079987e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5012506
Pold_max = 1.5011787
den_err = 1.6944562e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5012583
Pold_max = 1.5011914
den_err = 1.5880064e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5012655
Pold_max = 1.5012032
den_err = 1.4882138e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5012722
Pold_max = 1.5012143
den_err = 1.3946685e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5012784
Pold_max = 1.5012245
den_err = 1.3069846e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5012841
Pold_max = 1.5012340
den_err = 1.2247991e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5012895
Pold_max = 1.5012429
den_err = 1.1477708e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5012945
Pold_max = 1.5012511
den_err = 1.0755789e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.5012991
Pold_max = 1.5012588
den_err = 1.0079221e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.5013034
Pold_max = 1.5012659
den_err = 9.4451740e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7880000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1190000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.65653
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7770000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.90288
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7770000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.477
actual force: n=  0 MOL[i].f[n]=  0.0475573879941
all forces: n= 

s=  0 force(s,n)=  (0.0475573879941-0j)
s=  1 force(s,n)=  (0.0418659442197-0j)
actual force: n=  1 MOL[i].f[n]=  0.0947524008935
all forces: n= 

s=  0 force(s,n)=  (0.0947524008935-0j)
s=  1 force(s,n)=  (0.0934253851174-0j)
actual force: n=  2 MOL[i].f[n]=  0.0962345434853
all forces: n= 

s=  0 force(s,n)=  (0.0962345434853-0j)
s=  1 force(s,n)=  (0.0969772321806-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0176294771318
all forces: n= 

s=  0 force(s,n)=  (-0.0176294771318-0j)
s=  1 force(s,n)=  (-0.0155493110285-0j)
actual force: n=  4 MOL[i].f[n]=  0.0232253331381
all forces: n= 

s=  0 force(s,n)=  (0.0232253331381-0j)
s=  1 force(s,n)=  (0.0220822724394-0j)
actual force: n=  5 MOL[i].f[n]=  0.0190893681439
all forces: n= 

s=  0 force(s,n)=  (0.0190893681439-0j)
s=  1 force(s,n)=  (0.0236901595998-0j)
actual force: n=  6 MOL[i].f[n]=  0.189906877609
all forces: n= 

s=  0 force(s,n)=  (0.189906877609-0j)
s=  1 force(s,n)=  (0.159744809574-0j)
actual force: n=  7 MOL[i].f[n]=  0.0652249623068
all forces: n= 

s=  0 force(s,n)=  (0.0652249623068-0j)
s=  1 force(s,n)=  (0.0530215718288-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0106677324426
all forces: n= 

s=  0 force(s,n)=  (-0.0106677324426-0j)
s=  1 force(s,n)=  (-0.00029489124986-0j)
actual force: n=  9 MOL[i].f[n]=  -0.00795172002391
all forces: n= 

s=  0 force(s,n)=  (-0.00795172002391-0j)
s=  1 force(s,n)=  (-0.00463814143802-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0571385428495
all forces: n= 

s=  0 force(s,n)=  (-0.0571385428495-0j)
s=  1 force(s,n)=  (-0.0547805520752-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0957366551194
all forces: n= 

s=  0 force(s,n)=  (-0.0957366551194-0j)
s=  1 force(s,n)=  (-0.0988750143405-0j)
actual force: n=  12 MOL[i].f[n]=  0.158001328019
all forces: n= 

s=  0 force(s,n)=  (0.158001328019-0j)
s=  1 force(s,n)=  (0.156030410207-0j)
actual force: n=  13 MOL[i].f[n]=  0.11480612083
all forces: n= 

s=  0 force(s,n)=  (0.11480612083-0j)
s=  1 force(s,n)=  (0.115284920446-0j)
actual force: n=  14 MOL[i].f[n]=  0.0776155378067
all forces: n= 

s=  0 force(s,n)=  (0.0776155378067-0j)
s=  1 force(s,n)=  (0.0787957897536-0j)
actual force: n=  15 MOL[i].f[n]=  -0.148421729042
all forces: n= 

s=  0 force(s,n)=  (-0.148421729042-0j)
s=  1 force(s,n)=  (-0.146538428514-0j)
actual force: n=  16 MOL[i].f[n]=  -0.11383782019
all forces: n= 

s=  0 force(s,n)=  (-0.11383782019-0j)
s=  1 force(s,n)=  (-0.114066581586-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0950452748879
all forces: n= 

s=  0 force(s,n)=  (-0.0950452748879-0j)
s=  1 force(s,n)=  (-0.095194899927-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0165955934457
all forces: n= 

s=  0 force(s,n)=  (-0.0165955934457-0j)
s=  1 force(s,n)=  (-0.0178561919521-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0158455913356
all forces: n= 

s=  0 force(s,n)=  (-0.0158455913356-0j)
s=  1 force(s,n)=  (-0.0151685587912-0j)
actual force: n=  20 MOL[i].f[n]=  0.00932378338279
all forces: n= 

s=  0 force(s,n)=  (0.00932378338279-0j)
s=  1 force(s,n)=  (0.00969602520569-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0014793480974
all forces: n= 

s=  0 force(s,n)=  (-0.0014793480974-0j)
s=  1 force(s,n)=  (-0.00311566092492-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0444923542458
all forces: n= 

s=  0 force(s,n)=  (-0.0444923542458-0j)
s=  1 force(s,n)=  (-0.0450996687227-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0771019462588
all forces: n= 

s=  0 force(s,n)=  (-0.0771019462588-0j)
s=  1 force(s,n)=  (-0.0767758157206-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0499258838429
all forces: n= 

s=  0 force(s,n)=  (-0.0499258838429-0j)
s=  1 force(s,n)=  (-0.0481977554627-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0229793503071
all forces: n= 

s=  0 force(s,n)=  (-0.0229793503071-0j)
s=  1 force(s,n)=  (-0.0224831796552-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00484542575775
all forces: n= 

s=  0 force(s,n)=  (-0.00484542575775-0j)
s=  1 force(s,n)=  (-0.00340764763184-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0258486479667
all forces: n= 

s=  0 force(s,n)=  (-0.0258486479667-0j)
s=  1 force(s,n)=  (-0.0255547137297-0j)
actual force: n=  28 MOL[i].f[n]=  -0.05078457411
all forces: n= 

s=  0 force(s,n)=  (-0.05078457411-0j)
s=  1 force(s,n)=  (-0.0504864673111-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0501697440751
all forces: n= 

s=  0 force(s,n)=  (-0.0501697440751-0j)
s=  1 force(s,n)=  (-0.0500798335845-0j)
actual force: n=  30 MOL[i].f[n]=  0.00936105012342
all forces: n= 

s=  0 force(s,n)=  (0.00936105012342-0j)
s=  1 force(s,n)=  (0.00924949866683-0j)
actual force: n=  31 MOL[i].f[n]=  0.00510563594782
all forces: n= 

s=  0 force(s,n)=  (0.00510563594782-0j)
s=  1 force(s,n)=  (0.00475732042905-0j)
actual force: n=  32 MOL[i].f[n]=  0.000555186003862
all forces: n= 

s=  0 force(s,n)=  (0.000555186003862-0j)
s=  1 force(s,n)=  (0.000742239969829-0j)
actual force: n=  33 MOL[i].f[n]=  -0.109995798157
all forces: n= 

s=  0 force(s,n)=  (-0.109995798157-0j)
s=  1 force(s,n)=  (-0.031518193075-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0510092724082
all forces: n= 

s=  0 force(s,n)=  (-0.0510092724082-0j)
s=  1 force(s,n)=  (-0.0484814967152-0j)
actual force: n=  35 MOL[i].f[n]=  0.166543954043
all forces: n= 

s=  0 force(s,n)=  (0.166543954043-0j)
s=  1 force(s,n)=  (0.24889370908-0j)
actual force: n=  36 MOL[i].f[n]=  -0.028694612307
all forces: n= 

s=  0 force(s,n)=  (-0.028694612307-0j)
s=  1 force(s,n)=  (-0.0369357885229-0j)
actual force: n=  37 MOL[i].f[n]=  0.0301934839308
all forces: n= 

s=  0 force(s,n)=  (0.0301934839308-0j)
s=  1 force(s,n)=  (0.0279586193589-0j)
actual force: n=  38 MOL[i].f[n]=  -0.00162882009424
all forces: n= 

s=  0 force(s,n)=  (-0.00162882009424-0j)
s=  1 force(s,n)=  (-0.0031919574425-0j)
actual force: n=  39 MOL[i].f[n]=  0.123233265652
all forces: n= 

s=  0 force(s,n)=  (0.123233265652-0j)
s=  1 force(s,n)=  (0.012209252382-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0706805292898
all forces: n= 

s=  0 force(s,n)=  (-0.0706805292898-0j)
s=  1 force(s,n)=  (-0.0626631314772-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0817203378382
all forces: n= 

s=  0 force(s,n)=  (-0.0817203378382-0j)
s=  1 force(s,n)=  (-0.158147953262-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0613583040045
all forces: n= 

s=  0 force(s,n)=  (-0.0613583040045-0j)
s=  1 force(s,n)=  (-0.0279330550403-0j)
actual force: n=  43 MOL[i].f[n]=  0.101025153262
all forces: n= 

s=  0 force(s,n)=  (0.101025153262-0j)
s=  1 force(s,n)=  (0.0817282413959-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0160472480089
all forces: n= 

s=  0 force(s,n)=  (-0.0160472480089-0j)
s=  1 force(s,n)=  (-0.015316693808-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0348098718603
all forces: n= 

s=  0 force(s,n)=  (-0.0348098718603-0j)
s=  1 force(s,n)=  (0.0528627951906-0j)
actual force: n=  46 MOL[i].f[n]=  0.0413934023131
all forces: n= 

s=  0 force(s,n)=  (0.0413934023131-0j)
s=  1 force(s,n)=  (0.0572980447823-0j)
actual force: n=  47 MOL[i].f[n]=  0.0617889901217
all forces: n= 

s=  0 force(s,n)=  (0.0617889901217-0j)
s=  1 force(s,n)=  (0.0361076399767-0j)
actual force: n=  48 MOL[i].f[n]=  0.161458652539
all forces: n= 

s=  0 force(s,n)=  (0.161458652539-0j)
s=  1 force(s,n)=  (0.0807296467166-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0156748863994
all forces: n= 

s=  0 force(s,n)=  (-0.0156748863994-0j)
s=  1 force(s,n)=  (-0.00710108080332-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0250845048164
all forces: n= 

s=  0 force(s,n)=  (-0.0250845048164-0j)
s=  1 force(s,n)=  (-0.0327957098075-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0202776936162
all forces: n= 

s=  0 force(s,n)=  (-0.0202776936162-0j)
s=  1 force(s,n)=  (-0.0237987485344-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0438845964154
all forces: n= 

s=  0 force(s,n)=  (-0.0438845964154-0j)
s=  1 force(s,n)=  (-0.0297645548801-0j)
actual force: n=  53 MOL[i].f[n]=  -0.00144714674229
all forces: n= 

s=  0 force(s,n)=  (-0.00144714674229-0j)
s=  1 force(s,n)=  (0.0384301242656-0j)
actual force: n=  54 MOL[i].f[n]=  -0.159444175849
all forces: n= 

s=  0 force(s,n)=  (-0.159444175849-0j)
s=  1 force(s,n)=  (-0.14456158577-0j)
actual force: n=  55 MOL[i].f[n]=  0.0321159631444
all forces: n= 

s=  0 force(s,n)=  (0.0321159631444-0j)
s=  1 force(s,n)=  (0.0161605852902-0j)
actual force: n=  56 MOL[i].f[n]=  0.156077300422
all forces: n= 

s=  0 force(s,n)=  (0.156077300422-0j)
s=  1 force(s,n)=  (0.114069669451-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0216331876411
all forces: n= 

s=  0 force(s,n)=  (-0.0216331876411-0j)
s=  1 force(s,n)=  (-0.0208331516723-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0120085949687
all forces: n= 

s=  0 force(s,n)=  (-0.0120085949687-0j)
s=  1 force(s,n)=  (-0.0127035067363-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0881008837994
all forces: n= 

s=  0 force(s,n)=  (-0.0881008837994-0j)
s=  1 force(s,n)=  (-0.0884912711832-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0660101462552
all forces: n= 

s=  0 force(s,n)=  (-0.0660101462552-0j)
s=  1 force(s,n)=  (0.0091826981988-0j)
actual force: n=  61 MOL[i].f[n]=  0.099953566519
all forces: n= 

s=  0 force(s,n)=  (0.099953566519-0j)
s=  1 force(s,n)=  (0.0698865216357-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0444017800576
all forces: n= 

s=  0 force(s,n)=  (-0.0444017800576-0j)
s=  1 force(s,n)=  (-0.0380116249116-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0677470837807
all forces: n= 

s=  0 force(s,n)=  (-0.0677470837807-0j)
s=  1 force(s,n)=  (-0.0685012175401-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0389340467842
all forces: n= 

s=  0 force(s,n)=  (-0.0389340467842-0j)
s=  1 force(s,n)=  (-0.0370508723694-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00130130948663
all forces: n= 

s=  0 force(s,n)=  (-0.00130130948663-0j)
s=  1 force(s,n)=  (-0.00143177890739-0j)
actual force: n=  66 MOL[i].f[n]=  0.167169302185
all forces: n= 

s=  0 force(s,n)=  (0.167169302185-0j)
s=  1 force(s,n)=  (0.111112909245-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0655333804465
all forces: n= 

s=  0 force(s,n)=  (-0.0655333804465-0j)
s=  1 force(s,n)=  (-0.0426419647158-0j)
actual force: n=  68 MOL[i].f[n]=  0.0291657657279
all forces: n= 

s=  0 force(s,n)=  (0.0291657657279-0j)
s=  1 force(s,n)=  (0.0389332031813-0j)
actual force: n=  69 MOL[i].f[n]=  0.00895851067837
all forces: n= 

s=  0 force(s,n)=  (0.00895851067837-0j)
s=  1 force(s,n)=  (0.00865908646667-0j)
actual force: n=  70 MOL[i].f[n]=  0.00711385130551
all forces: n= 

s=  0 force(s,n)=  (0.00711385130551-0j)
s=  1 force(s,n)=  (0.00286378991395-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0261895773799
all forces: n= 

s=  0 force(s,n)=  (-0.0261895773799-0j)
s=  1 force(s,n)=  (-0.0263963563941-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00405589778025
all forces: n= 

s=  0 force(s,n)=  (-0.00405589778025-0j)
s=  1 force(s,n)=  (-0.00363992456487-0j)
actual force: n=  73 MOL[i].f[n]=  0.000617049989223
all forces: n= 

s=  0 force(s,n)=  (0.000617049989223-0j)
s=  1 force(s,n)=  (0.00155983996402-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0198245609086
all forces: n= 

s=  0 force(s,n)=  (-0.0198245609086-0j)
s=  1 force(s,n)=  (-0.0188204311078-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0237672039984
all forces: n= 

s=  0 force(s,n)=  (-0.0237672039984-0j)
s=  1 force(s,n)=  (-0.0224751830975-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0127233838296
all forces: n= 

s=  0 force(s,n)=  (-0.0127233838296-0j)
s=  1 force(s,n)=  (-0.00353549676273-0j)
actual force: n=  77 MOL[i].f[n]=  0.022918518537
all forces: n= 

s=  0 force(s,n)=  (0.022918518537-0j)
s=  1 force(s,n)=  (0.0208960866135-0j)
half  4.79221347942 -18.8377012115 -0.0176294771318 -113.524436765
end  4.79221347942 -19.0139959828 -0.0176294771318 0.175019480083
Hopping probability matrix = 

     0.31098400     0.68901600
      6.6521095     -5.6521095
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.79221347942 -18.2887105035 -0.0176294771318
n= 0 D(0,1,n)=  -2.11393208857
n= 1 D(0,1,n)=  1.70735508571
n= 2 D(0,1,n)=  -8.94480730973
n= 3 D(0,1,n)=  1.06811086385
n= 4 D(0,1,n)=  3.02816819594
n= 5 D(0,1,n)=  4.06318572802
n= 6 D(0,1,n)=  -3.03547878952
n= 7 D(0,1,n)=  -1.16665243043
n= 8 D(0,1,n)=  4.18775300769
n= 9 D(0,1,n)=  5.7482852623
n= 10 D(0,1,n)=  2.72426232201
n= 11 D(0,1,n)=  -3.39076016521
n= 12 D(0,1,n)=  -7.40160115009
n= 13 D(0,1,n)=  -4.64323004809
n= 14 D(0,1,n)=  -1.00185658636
n= 15 D(0,1,n)=  6.62757654265
n= 16 D(0,1,n)=  0.524141284872
n= 17 D(0,1,n)=  12.5069958569
n= 18 D(0,1,n)=  -2.27141392796
n= 19 D(0,1,n)=  -1.26909556088
n= 20 D(0,1,n)=  -1.04582915612
n= 21 D(0,1,n)=  -1.11309814841
n= 22 D(0,1,n)=  -4.79935358622
n= 23 D(0,1,n)=  -1.92771691465
n= 24 D(0,1,n)=  0.97648346462
n= 25 D(0,1,n)=  4.67947002352
n= 26 D(0,1,n)=  0.510792572632
n= 27 D(0,1,n)=  0.243935446862
n= 28 D(0,1,n)=  0.0641748307959
n= 29 D(0,1,n)=  0.385124761439
n= 30 D(0,1,n)=  -1.10815622132
n= 31 D(0,1,n)=  1.34324101783
n= 32 D(0,1,n)=  -0.90832575055
n= 33 D(0,1,n)=  -1.00838284836
n= 34 D(0,1,n)=  -3.32085599519
n= 35 D(0,1,n)=  -8.09808365972
n= 36 D(0,1,n)=  1.92956025494
n= 37 D(0,1,n)=  -0.541740707952
n= 38 D(0,1,n)=  -1.21974273822
n= 39 D(0,1,n)=  13.6774115726
n= 40 D(0,1,n)=  5.90337549574
n= 41 D(0,1,n)=  6.34276586363
n= 42 D(0,1,n)=  0.599126251146
n= 43 D(0,1,n)=  -2.66087522861
n= 44 D(0,1,n)=  -0.470831906113
n= 45 D(0,1,n)=  -18.742032347
n= 46 D(0,1,n)=  -5.64642728305
n= 47 D(0,1,n)=  -6.25838173919
n= 48 D(0,1,n)=  -2.78743330318
n= 49 D(0,1,n)=  7.95843629394
n= 50 D(0,1,n)=  -7.95056870666
n= 51 D(0,1,n)=  6.06576651491
n= 52 D(0,1,n)=  0.58132084335
n= 53 D(0,1,n)=  -2.11516655163
n= 54 D(0,1,n)=  5.80409698935
n= 55 D(0,1,n)=  -7.48574341065
n= 56 D(0,1,n)=  -6.15634922908
n= 57 D(0,1,n)=  0.701487890598
n= 58 D(0,1,n)=  -4.26970293692
n= 59 D(0,1,n)=  6.85963646476
n= 60 D(0,1,n)=  -5.05739173687
n= 61 D(0,1,n)=  1.24634702513
n= 62 D(0,1,n)=  6.16959335849
n= 63 D(0,1,n)=  -0.366277580439
n= 64 D(0,1,n)=  -0.567472306952
n= 65 D(0,1,n)=  1.79932226045
n= 66 D(0,1,n)=  5.22088407794
n= 67 D(0,1,n)=  3.80565270377
n= 68 D(0,1,n)=  4.56756993576
n= 69 D(0,1,n)=  -3.86854357565
n= 70 D(0,1,n)=  2.34671608956
n= 71 D(0,1,n)=  1.59085048599
n= 72 D(0,1,n)=  0.272399189918
n= 73 D(0,1,n)=  0.280334484911
n= 74 D(0,1,n)=  0.48980471484
n= 75 D(0,1,n)=  -0.0613826042986
n= 76 D(0,1,n)=  0.178153797881
n= 77 D(0,1,n)=  0.0150254026521
v=  [-0.00016705738703450508, 0.00017120449441942762, 6.9915644855845653e-05, -0.00084336868432445652, 0.00043809072318107668, -0.00024538915315415623, 3.663485754117206e-05, -2.3567423907266016e-05, -0.00026762572362809881, 0.00037116346949813821, 0.0002458507503077629, -0.00039043312625054472, -0.0004633274390414876, -0.001318704966277203, 0.00066351609611138942, 0.00027802029304018703, 0.00065409940912414645, 2.754021388667519e-05, 0.0030572473143805077, -0.0010933324017473312, 0.0025947307555949472, -0.00072408455741125772, -0.00036567866075592185, 0.00080281582762432011, -0.0013702313564490393, 0.00048922908986274299, 0.0019289416051176062, 0.00037669261647428392, -0.0020294801456437381, 0.0010633215214768041, -0.0018632737659506811, -0.00019398003575039807, -0.0016928527123447154, 1.0769934674168972e-05, -0.00027605425225393928, -5.9655060768720084e-05, 0.0020149531880539521, -0.00037827927976379452, -0.0021960412637098302, 0.00055856144188071719, 5.5958251157238306e-05, 0.00019239465774750566, -0.0014178887591749908, 0.0022308519940551792, 0.002380157618206057, -2.754002466874914e-05, -7.3254031550964356e-05, -0.00080505440069265075, -0.00038980184368814512, 0.00041325133451994474, -0.00041368656864598004, 8.2850171859508566e-05, -0.00051340811610409685, 0.00044905017940145137, -0.00021492645526824484, 0.00078470088182222488, 7.415233480706165e-05, 0.0031037928763462184, -0.001592433149010127, 0.00091496612216606786, 0.00049616281035100252, 0.00039499534759279589, -2.3606116033784723e-06, 0.0015479154982542221, 0.0013410397243366619, 0.0021648431563478926, -1.4808660246099129e-05, -0.00061957147426333257, 4.7859015669685679e-05, -0.0027810654417838813, -0.0001543099067362315, -0.0011832710432941932, 0.00029909745868499451, -0.00037928049500964077, 0.00051325167180880178, 4.542838988038078e-05, -0.0014136138667751022, 0.00030823258086080463]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999741
Pold_max = 1.9998893
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9998893
den_err = 1.9990436
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999899
Pold_max = 1.9999741
den_err = 1.9998975
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999958
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999924
Pold_max = 1.9999899
den_err = 1.9999961
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999943
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999924
Pold_max = 1.9999924
den_err = 1.9999943
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999768
Pold_max = 1.9999997
den_err = 0.39999885
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999117
Pold_max = 1.6006074
den_err = 0.31999365
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9312241
Pold_max = 1.5720459
den_err = 0.25598191
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5519251
Pold_max = 1.4991343
den_err = 0.19030092
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5309739
Pold_max = 1.4402095
den_err = 0.13750620
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5170621
Pold_max = 1.3786298
den_err = 0.11205797
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5078207
Pold_max = 1.3577546
den_err = 0.090597744
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5016824
Pold_max = 1.3748310
den_err = 0.073016897
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4976279
Pold_max = 1.3866433
den_err = 0.058760408
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4949884
Pold_max = 1.3947449
den_err = 0.047251328
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4933189
Pold_max = 1.4150021
den_err = 0.037981099
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4923188
Pold_max = 1.4309994
den_err = 0.030523451
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4917823
Pold_max = 1.4434633
den_err = 0.024528297
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4915669
Pold_max = 1.4532344
den_err = 0.019710892
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4915727
Pold_max = 1.4609440
den_err = 0.015840827
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4917291
Pold_max = 1.4670686
den_err = 0.012732210
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4919860
Pold_max = 1.4719694
den_err = 0.010235337
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4923078
Pold_max = 1.4759213
den_err = 0.0082297901
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4926688
Pold_max = 1.4791343
den_err = 0.0066187819
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4930509
Pold_max = 1.4817690
den_err = 0.0053245591
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4934410
Pold_max = 1.4839489
den_err = 0.0043627969
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4938302
Pold_max = 1.4857693
den_err = 0.0036547561
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4942119
Pold_max = 1.4873037
den_err = 0.0030719454
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4945820
Pold_max = 1.4886090
den_err = 0.0025910608
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4949376
Pold_max = 1.4897296
den_err = 0.0021932546
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4952770
Pold_max = 1.4907001
den_err = 0.0018632722
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4955993
Pold_max = 1.4915476
den_err = 0.0015887570
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4959039
Pold_max = 1.4922935
den_err = 0.0013596901
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4961911
Pold_max = 1.4929546
den_err = 0.0011679390
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4964610
Pold_max = 1.4935445
den_err = 0.0010068944
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4967142
Pold_max = 1.4940738
den_err = 0.00087117770
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4969513
Pold_max = 1.4945512
den_err = 0.00075640555
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4971730
Pold_max = 1.4949838
den_err = 0.00065899963
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4973802
Pold_max = 1.4953773
den_err = 0.00057603388
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4975735
Pold_max = 1.4957365
den_err = 0.00050511100
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4977538
Pold_max = 1.4960652
den_err = 0.00044426295
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4979218
Pold_max = 1.4963669
den_err = 0.00039187052
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4980783
Pold_max = 1.4966442
den_err = 0.00034659840
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4982241
Pold_max = 1.4968998
den_err = 0.00030734266
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4983597
Pold_max = 1.4971355
den_err = 0.00027318826
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4984860
Pold_max = 1.4973532
den_err = 0.00024337464
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4986034
Pold_max = 1.4975545
den_err = 0.00021726776
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4987127
Pold_max = 1.4977408
den_err = 0.00019433750
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4988143
Pold_max = 1.4979133
den_err = 0.00017413918
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4989087
Pold_max = 1.4980732
den_err = 0.00015795783
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4989966
Pold_max = 1.4982214
den_err = 0.00014371808
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4990782
Pold_max = 1.4983589
den_err = 0.00013094187
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4991541
Pold_max = 1.4984864
den_err = 0.00011945414
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4992247
Pold_max = 1.4986048
den_err = 0.00011089423
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4992903
Pold_max = 1.4987146
den_err = 0.00010436738
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4993512
Pold_max = 1.4988166
den_err = 9.8151262e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4994079
Pold_max = 1.4989114
den_err = 9.2243993e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4994605
Pold_max = 1.4989993
den_err = 8.6640947e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4995095
Pold_max = 1.4990811
den_err = 8.1335362e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4995550
Pold_max = 1.4991570
den_err = 7.6318854e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4995972
Pold_max = 1.4992275
den_err = 7.1581837e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4996365
Pold_max = 1.4992930
den_err = 6.7113874e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4996730
Pold_max = 1.4993538
den_err = 6.2903962e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4997069
Pold_max = 1.4994104
den_err = 5.8940765e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4997385
Pold_max = 1.4994629
den_err = 5.5212800e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4997678
Pold_max = 1.4995117
den_err = 5.1708585e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4997950
Pold_max = 1.4995571
den_err = 4.8416763e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4998203
Pold_max = 1.4995992
den_err = 4.5326188e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4998438
Pold_max = 1.4996384
den_err = 4.2425996e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4998656
Pold_max = 1.4996747
den_err = 3.9705663e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4998859
Pold_max = 1.4997086
den_err = 3.7155036e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4999048
Pold_max = 1.4997400
den_err = 3.4764364e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4999223
Pold_max = 1.4997692
den_err = 3.2524312e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4999386
Pold_max = 1.4997963
den_err = 3.0425970e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4999537
Pold_max = 1.4998215
den_err = 2.8460855e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4999678
Pold_max = 1.4998449
den_err = 2.6620909e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4999809
Pold_max = 1.4998667
den_err = 2.4898492e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4999930
Pold_max = 1.4998869
den_err = 2.3286372e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5000043
Pold_max = 1.4999057
den_err = 2.1777715e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5000148
Pold_max = 1.4999232
den_err = 2.0366069e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5000245
Pold_max = 1.4999394
den_err = 1.9045352e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5000335
Pold_max = 1.4999545
den_err = 1.7809835e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5000419
Pold_max = 1.4999685
den_err = 1.6654126e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5000497
Pold_max = 1.4999815
den_err = 1.5573156e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5000570
Pold_max = 1.4999936
den_err = 1.4562162e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5000637
Pold_max = 1.5000048
den_err = 1.3616670e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5000700
Pold_max = 1.5000152
den_err = 1.2732482e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5000758
Pold_max = 1.5000249
den_err = 1.1905660e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5000812
Pold_max = 1.5000340
den_err = 1.1132510e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5000862
Pold_max = 1.5000423
den_err = 1.0409573e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5000909
Pold_max = 1.5000501
den_err = 9.7336028e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7410000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1200000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.54021
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7300000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.79021
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.8080000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.399
actual force: n=  0 MOL[i].f[n]=  0.0714110044318
all forces: n= 

s=  0 force(s,n)=  (0.0714110044318-0j)
s=  1 force(s,n)=  (0.0658501386658-0j)
actual force: n=  1 MOL[i].f[n]=  0.105787245882
all forces: n= 

s=  0 force(s,n)=  (0.105787245882-0j)
s=  1 force(s,n)=  (0.104482563185-0j)
actual force: n=  2 MOL[i].f[n]=  0.0983738062733
all forces: n= 

s=  0 force(s,n)=  (0.0983738062733-0j)
s=  1 force(s,n)=  (0.0988417534234-0j)
actual force: n=  3 MOL[i].f[n]=  -0.00827737343252
all forces: n= 

s=  0 force(s,n)=  (-0.00827737343252-0j)
s=  1 force(s,n)=  (-0.00653628753139-0j)
actual force: n=  4 MOL[i].f[n]=  0.0255486236137
all forces: n= 

s=  0 force(s,n)=  (0.0255486236137-0j)
s=  1 force(s,n)=  (0.024564461798-0j)
actual force: n=  5 MOL[i].f[n]=  0.0249326365704
all forces: n= 

s=  0 force(s,n)=  (0.0249326365704-0j)
s=  1 force(s,n)=  (0.0294187572764-0j)
actual force: n=  6 MOL[i].f[n]=  0.184066360433
all forces: n= 

s=  0 force(s,n)=  (0.184066360433-0j)
s=  1 force(s,n)=  (0.154878856761-0j)
actual force: n=  7 MOL[i].f[n]=  0.0699426199901
all forces: n= 

s=  0 force(s,n)=  (0.0699426199901-0j)
s=  1 force(s,n)=  (0.0576372000866-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0025136678746
all forces: n= 

s=  0 force(s,n)=  (-0.0025136678746-0j)
s=  1 force(s,n)=  (0.00753183503029-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0384048919469
all forces: n= 

s=  0 force(s,n)=  (-0.0384048919469-0j)
s=  1 force(s,n)=  (-0.0351051774521-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0768655887471
all forces: n= 

s=  0 force(s,n)=  (-0.0768655887471-0j)
s=  1 force(s,n)=  (-0.0747194971762-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0795619195927
all forces: n= 

s=  0 force(s,n)=  (-0.0795619195927-0j)
s=  1 force(s,n)=  (-0.0825540213376-0j)
actual force: n=  12 MOL[i].f[n]=  0.183229980218
all forces: n= 

s=  0 force(s,n)=  (0.183229980218-0j)
s=  1 force(s,n)=  (0.181323573253-0j)
actual force: n=  13 MOL[i].f[n]=  0.126848839488
all forces: n= 

s=  0 force(s,n)=  (0.126848839488-0j)
s=  1 force(s,n)=  (0.127282492573-0j)
actual force: n=  14 MOL[i].f[n]=  0.0602126013916
all forces: n= 

s=  0 force(s,n)=  (0.0602126013916-0j)
s=  1 force(s,n)=  (0.061375157245-0j)
actual force: n=  15 MOL[i].f[n]=  -0.163427165513
all forces: n= 

s=  0 force(s,n)=  (-0.163427165513-0j)
s=  1 force(s,n)=  (-0.161584216082-0j)
actual force: n=  16 MOL[i].f[n]=  -0.126852926852
all forces: n= 

s=  0 force(s,n)=  (-0.126852926852-0j)
s=  1 force(s,n)=  (-0.126985889366-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0999059549492
all forces: n= 

s=  0 force(s,n)=  (-0.0999059549492-0j)
s=  1 force(s,n)=  (-0.0999692675473-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0416723036175
all forces: n= 

s=  0 force(s,n)=  (-0.0416723036175-0j)
s=  1 force(s,n)=  (-0.0428522756438-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0267512324408
all forces: n= 

s=  0 force(s,n)=  (-0.0267512324408-0j)
s=  1 force(s,n)=  (-0.0261193455247-0j)
actual force: n=  20 MOL[i].f[n]=  0.00637356368943
all forces: n= 

s=  0 force(s,n)=  (0.00637356368943-0j)
s=  1 force(s,n)=  (0.00680215965958-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00195706821511
all forces: n= 

s=  0 force(s,n)=  (-0.00195706821511-0j)
s=  1 force(s,n)=  (-0.00355309358144-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0457857374086
all forces: n= 

s=  0 force(s,n)=  (-0.0457857374086-0j)
s=  1 force(s,n)=  (-0.0463759925125-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0815862164314
all forces: n= 

s=  0 force(s,n)=  (-0.0815862164314-0j)
s=  1 force(s,n)=  (-0.0812350927086-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0333400606745
all forces: n= 

s=  0 force(s,n)=  (-0.0333400606745-0j)
s=  1 force(s,n)=  (-0.0316220875135-0j)
actual force: n=  25 MOL[i].f[n]=  -0.00995549975185
all forces: n= 

s=  0 force(s,n)=  (-0.00995549975185-0j)
s=  1 force(s,n)=  (-0.00932315592882-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00880466744773
all forces: n= 

s=  0 force(s,n)=  (-0.00880466744773-0j)
s=  1 force(s,n)=  (-0.00747616263601-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0247855833729
all forces: n= 

s=  0 force(s,n)=  (-0.0247855833729-0j)
s=  1 force(s,n)=  (-0.0244920786404-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0509648790152
all forces: n= 

s=  0 force(s,n)=  (-0.0509648790152-0j)
s=  1 force(s,n)=  (-0.0506563840816-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0499400938466
all forces: n= 

s=  0 force(s,n)=  (-0.0499400938466-0j)
s=  1 force(s,n)=  (-0.0498707896447-0j)
actual force: n=  30 MOL[i].f[n]=  0.0101739823084
all forces: n= 

s=  0 force(s,n)=  (0.0101739823084-0j)
s=  1 force(s,n)=  (0.0100568355497-0j)
actual force: n=  31 MOL[i].f[n]=  0.00601415618612
all forces: n= 

s=  0 force(s,n)=  (0.00601415618612-0j)
s=  1 force(s,n)=  (0.00568222724237-0j)
actual force: n=  32 MOL[i].f[n]=  0.00452203295818
all forces: n= 

s=  0 force(s,n)=  (0.00452203295818-0j)
s=  1 force(s,n)=  (0.00469027371973-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0851947453385
all forces: n= 

s=  0 force(s,n)=  (-0.0851947453385-0j)
s=  1 force(s,n)=  (-0.007764594463-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0753443515537
all forces: n= 

s=  0 force(s,n)=  (-0.0753443515537-0j)
s=  1 force(s,n)=  (-0.0713316454212-0j)
actual force: n=  35 MOL[i].f[n]=  0.165703074023
all forces: n= 

s=  0 force(s,n)=  (0.165703074023-0j)
s=  1 force(s,n)=  (0.245981441579-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0494869577444
all forces: n= 

s=  0 force(s,n)=  (-0.0494869577444-0j)
s=  1 force(s,n)=  (-0.0578100121847-0j)
actual force: n=  37 MOL[i].f[n]=  0.0526600570603
all forces: n= 

s=  0 force(s,n)=  (0.0526600570603-0j)
s=  1 force(s,n)=  (0.0503620029665-0j)
actual force: n=  38 MOL[i].f[n]=  0.0014251539785
all forces: n= 

s=  0 force(s,n)=  (0.0014251539785-0j)
s=  1 force(s,n)=  (-2.77373122329e-05-0j)
actual force: n=  39 MOL[i].f[n]=  0.105591886809
all forces: n= 

s=  0 force(s,n)=  (0.105591886809-0j)
s=  1 force(s,n)=  (-0.00104539838724-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0443801929984
all forces: n= 

s=  0 force(s,n)=  (-0.0443801929984-0j)
s=  1 force(s,n)=  (-0.0398242170832-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0879184784699
all forces: n= 

s=  0 force(s,n)=  (-0.0879184784699-0j)
s=  1 force(s,n)=  (-0.164205954133-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0437605999948
all forces: n= 

s=  0 force(s,n)=  (-0.0437605999948-0j)
s=  1 force(s,n)=  (-0.013032015885-0j)
actual force: n=  43 MOL[i].f[n]=  0.0757355540789
all forces: n= 

s=  0 force(s,n)=  (0.0757355540789-0j)
s=  1 force(s,n)=  (0.060067541158-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0195471836482
all forces: n= 

s=  0 force(s,n)=  (-0.0195471836482-0j)
s=  1 force(s,n)=  (-0.0178258157817-0j)
actual force: n=  45 MOL[i].f[n]=  -0.03970096715
all forces: n= 

s=  0 force(s,n)=  (-0.03970096715-0j)
s=  1 force(s,n)=  (0.050328336739-0j)
actual force: n=  46 MOL[i].f[n]=  0.045418141383
all forces: n= 

s=  0 force(s,n)=  (0.045418141383-0j)
s=  1 force(s,n)=  (0.0586993399523-0j)
actual force: n=  47 MOL[i].f[n]=  0.085465208116
all forces: n= 

s=  0 force(s,n)=  (0.085465208116-0j)
s=  1 force(s,n)=  (0.0608777292874-0j)
actual force: n=  48 MOL[i].f[n]=  0.189845110552
all forces: n= 

s=  0 force(s,n)=  (0.189845110552-0j)
s=  1 force(s,n)=  (0.103243872924-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0140673261615
all forces: n= 

s=  0 force(s,n)=  (-0.0140673261615-0j)
s=  1 force(s,n)=  (-0.00360374098917-0j)
actual force: n=  50 MOL[i].f[n]=  0.0267552822643
all forces: n= 

s=  0 force(s,n)=  (0.0267552822643-0j)
s=  1 force(s,n)=  (0.0208159564491-0j)
actual force: n=  51 MOL[i].f[n]=  -0.00110655575158
all forces: n= 

s=  0 force(s,n)=  (-0.00110655575158-0j)
s=  1 force(s,n)=  (-0.00502644684295-0j)
actual force: n=  52 MOL[i].f[n]=  -0.032908271091
all forces: n= 

s=  0 force(s,n)=  (-0.032908271091-0j)
s=  1 force(s,n)=  (-0.0191430282205-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0198623720757
all forces: n= 

s=  0 force(s,n)=  (-0.0198623720757-0j)
s=  1 force(s,n)=  (0.0215145522683-0j)
actual force: n=  54 MOL[i].f[n]=  -0.185588007884
all forces: n= 

s=  0 force(s,n)=  (-0.185588007884-0j)
s=  1 force(s,n)=  (-0.16980368189-0j)
actual force: n=  55 MOL[i].f[n]=  0.0254526274734
all forces: n= 

s=  0 force(s,n)=  (0.0254526274734-0j)
s=  1 force(s,n)=  (0.00950327637903-0j)
actual force: n=  56 MOL[i].f[n]=  0.148414984059
all forces: n= 

s=  0 force(s,n)=  (0.148414984059-0j)
s=  1 force(s,n)=  (0.101541018588-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0453200725243
all forces: n= 

s=  0 force(s,n)=  (-0.0453200725243-0j)
s=  1 force(s,n)=  (-0.0443267428566-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0140917823045
all forces: n= 

s=  0 force(s,n)=  (-0.0140917823045-0j)
s=  1 force(s,n)=  (-0.0156927659574-0j)
actual force: n=  59 MOL[i].f[n]=  -0.135447187335
all forces: n= 

s=  0 force(s,n)=  (-0.135447187335-0j)
s=  1 force(s,n)=  (-0.135788515178-0j)
actual force: n=  60 MOL[i].f[n]=  -0.074197258279
all forces: n= 

s=  0 force(s,n)=  (-0.074197258279-0j)
s=  1 force(s,n)=  (0.00110103488927-0j)
actual force: n=  61 MOL[i].f[n]=  0.0934263555395
all forces: n= 

s=  0 force(s,n)=  (0.0934263555395-0j)
s=  1 force(s,n)=  (0.0647737927108-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0335906047949
all forces: n= 

s=  0 force(s,n)=  (-0.0335906047949-0j)
s=  1 force(s,n)=  (-0.0275768093893-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0883938008435
all forces: n= 

s=  0 force(s,n)=  (-0.0883938008435-0j)
s=  1 force(s,n)=  (-0.0891493222462-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0475578617832
all forces: n= 

s=  0 force(s,n)=  (-0.0475578617832-0j)
s=  1 force(s,n)=  (-0.0455825885496-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00705060569927
all forces: n= 

s=  0 force(s,n)=  (-0.00705060569927-0j)
s=  1 force(s,n)=  (-0.00720936330842-0j)
actual force: n=  66 MOL[i].f[n]=  0.168135908664
all forces: n= 

s=  0 force(s,n)=  (0.168135908664-0j)
s=  1 force(s,n)=  (0.11352928194-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0624865618133
all forces: n= 

s=  0 force(s,n)=  (-0.0624865618133-0j)
s=  1 force(s,n)=  (-0.0406605920236-0j)
actual force: n=  68 MOL[i].f[n]=  0.028628892672
all forces: n= 

s=  0 force(s,n)=  (0.028628892672-0j)
s=  1 force(s,n)=  (0.0407759400265-0j)
actual force: n=  69 MOL[i].f[n]=  0.042237502563
all forces: n= 

s=  0 force(s,n)=  (0.042237502563-0j)
s=  1 force(s,n)=  (0.041690104833-0j)
actual force: n=  70 MOL[i].f[n]=  0.0122198238343
all forces: n= 

s=  0 force(s,n)=  (0.0122198238343-0j)
s=  1 force(s,n)=  (0.00755064301015-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0241979683925
all forces: n= 

s=  0 force(s,n)=  (-0.0241979683925-0j)
s=  1 force(s,n)=  (-0.0244287117027-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00563891485294
all forces: n= 

s=  0 force(s,n)=  (-0.00563891485294-0j)
s=  1 force(s,n)=  (-0.00521131046818-0j)
actual force: n=  73 MOL[i].f[n]=  0.00106697338601
all forces: n= 

s=  0 force(s,n)=  (0.00106697338601-0j)
s=  1 force(s,n)=  (0.00160160961628-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0252019817796
all forces: n= 

s=  0 force(s,n)=  (-0.0252019817796-0j)
s=  1 force(s,n)=  (-0.0242503702065-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0244394088446
all forces: n= 

s=  0 force(s,n)=  (-0.0244394088446-0j)
s=  1 force(s,n)=  (-0.0230872938871-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0121088059944
all forces: n= 

s=  0 force(s,n)=  (-0.0121088059944-0j)
s=  1 force(s,n)=  (-0.00218830784344-0j)
actual force: n=  77 MOL[i].f[n]=  0.0243216663424
all forces: n= 

s=  0 force(s,n)=  (0.0243216663424-0j)
s=  1 force(s,n)=  (0.0222520363335-0j)
half  4.77534610573 -18.4650052749 -0.00827737343252 -113.513694018
end  4.77534610573 -18.5477790092 -0.00827737343252 0.164773568119
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.77534610573 -18.5477790092 -0.00827737343252
n= 0 D(0,1,n)=  -4.4147523259
n= 1 D(0,1,n)=  2.01385170052
n= 2 D(0,1,n)=  -10.7899995614
n= 3 D(0,1,n)=  -2.54962472693
n= 4 D(0,1,n)=  -3.40172533798
n= 5 D(0,1,n)=  -5.63975881568
n= 6 D(0,1,n)=  3.68797969088
n= 7 D(0,1,n)=  -4.55849525072
n= 8 D(0,1,n)=  2.3437560429
n= 9 D(0,1,n)=  8.37379069147
n= 10 D(0,1,n)=  1.70866368719
n= 11 D(0,1,n)=  1.81761002036
n= 12 D(0,1,n)=  -11.0235536573
n= 13 D(0,1,n)=  -7.01077831836
n= 14 D(0,1,n)=  -4.36186539997
n= 15 D(0,1,n)=  8.57306150009
n= 16 D(0,1,n)=  3.82613567022
n= 17 D(0,1,n)=  16.0592130055
n= 18 D(0,1,n)=  -2.74696034651
n= 19 D(0,1,n)=  -1.64768981693
n= 20 D(0,1,n)=  -1.14906094502
n= 21 D(0,1,n)=  3.24370044609
n= 22 D(0,1,n)=  6.25090515908
n= 23 D(0,1,n)=  3.45950305291
n= 24 D(0,1,n)=  0.477794752117
n= 25 D(0,1,n)=  5.42138005007
n= 26 D(0,1,n)=  -0.729406817575
n= 27 D(0,1,n)=  -0.346306729793
n= 28 D(0,1,n)=  0.632979385604
n= 29 D(0,1,n)=  0.93630533392
n= 30 D(0,1,n)=  1.61578979751
n= 31 D(0,1,n)=  -2.03022215424
n= 32 D(0,1,n)=  1.69064934215
n= 33 D(0,1,n)=  -19.0351062121
n= 34 D(0,1,n)=  0.0170240885208
n= 35 D(0,1,n)=  2.57573228469
n= 36 D(0,1,n)=  1.35270362262
n= 37 D(0,1,n)=  -1.62973916373
n= 38 D(0,1,n)=  1.02942991609
n= 39 D(0,1,n)=  8.22475505286
n= 40 D(0,1,n)=  5.81070760026
n= 41 D(0,1,n)=  -14.0106698148
n= 42 D(0,1,n)=  -1.47294742394
n= 43 D(0,1,n)=  -1.73681849279
n= 44 D(0,1,n)=  1.89986052793
n= 45 D(0,1,n)=  22.0977639258
n= 46 D(0,1,n)=  -3.63728709626
n= 47 D(0,1,n)=  5.16055235185
n= 48 D(0,1,n)=  -2.21672389563
n= 49 D(0,1,n)=  -3.40943320096
n= 50 D(0,1,n)=  -6.81119733649
n= 51 D(0,1,n)=  -0.990647543398
n= 52 D(0,1,n)=  -6.97341117634
n= 53 D(0,1,n)=  3.07944138283
n= 54 D(0,1,n)=  -4.58547539289
n= 55 D(0,1,n)=  -4.47971020234
n= 56 D(0,1,n)=  -16.2605764426
n= 57 D(0,1,n)=  -6.02385408622
n= 58 D(0,1,n)=  4.74419068442
n= 59 D(0,1,n)=  7.96800261391
n= 60 D(0,1,n)=  9.19744356573
n= 61 D(0,1,n)=  7.51820573865
n= 62 D(0,1,n)=  -3.67597428899
n= 63 D(0,1,n)=  -7.38477736539
n= 64 D(0,1,n)=  -1.45377650646
n= 65 D(0,1,n)=  -1.95741854465
n= 66 D(0,1,n)=  6.01403864094
n= 67 D(0,1,n)=  2.67374674352
n= 68 D(0,1,n)=  12.8445454216
n= 69 D(0,1,n)=  -9.6304168977
n= 70 D(0,1,n)=  1.51232862445
n= 71 D(0,1,n)=  2.60305808769
n= 72 D(0,1,n)=  -0.474536117372
n= 73 D(0,1,n)=  0.0564906266495
n= 74 D(0,1,n)=  1.79014768427
n= 75 D(0,1,n)=  0.0368610349528
n= 76 D(0,1,n)=  -0.217523042066
n= 77 D(0,1,n)=  0.128120898672
v=  [-0.00010182501481754687, 0.00026783880245171505, 0.00015977793986601788, -0.00085092988177610021, 0.00046142882545906026, -0.00022261374140844872, 0.00020477540439314628, 4.0323611617749983e-05, -0.00026992190360387126, 0.00033608145060807788, 0.00017563573602915664, -0.00046311117908659331, -0.00029595090700702028, -0.0012028313585799066, 0.00071851897497272367, 0.00012873319400055357, 0.00053822206771070779, -6.3721665032381942e-05, 0.0026036416331765336, -0.0013845212720755404, 0.0026641074026260412, -0.00074538736968261582, -0.00086405933097935084, -8.5255338801813925e-05, -0.0017331400420942632, 0.00038086284046808596, 0.0018331022387110178, 0.00010689996154663468, -0.0025842361023911305, 0.00051972041661279807, -0.0017525293200007282, -0.00012851556230272131, -0.0016436300953458583, -5.5964033209484365e-05, -0.00033507229986732266, 7.0141954013482069e-05, 0.0014762844985473998, 0.00019492879806051597, -0.0021805283718099406, 0.00064127271186709654, 2.1194764718513032e-05, 0.00012352716016557309, -0.0018942256795607124, 0.0030552383278339098, 0.0021673852781940233, -6.380597957457711e-05, -3.1765564504855714e-05, -0.00072698382443086706, -0.00021638253648686401, 0.00040040114338248985, -0.00038924621039416134, 8.1839357668610848e-05, -0.00054346909348298317, 0.00043090634206626133, -0.00038445699339209041, 0.00080795129375045723, 0.00020972613830871859, 0.0026104809980704701, -0.0017458230976501047, -0.00055938514581793414, 0.00042838525690460456, 0.00048033825584510559, -3.3044885720691937e-05, 0.00058574334156546613, 0.00082336936733438807, 0.0020880968638829094, 0.00013877977145700983, -0.00067665156564697458, 7.4010875565749614e-05, -0.0023213075340301984, -2.1296345368881396e-05, -0.0014466674717037279, 0.00023771751106798882, -0.00036766642169053812, 0.00023892649368237025, -0.00022059613324029449, -0.0015454189918782549, 0.00057297546933935404]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999744
Pold_max = 1.9998688
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9998688
den_err = 1.9990062
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999902
Pold_max = 1.9999744
den_err = 1.9998997
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999926
Pold_max = 1.9999902
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999940
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999926
Pold_max = 1.9999926
den_err = 1.9999940
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999771
Pold_max = 1.9999997
den_err = 0.39999880
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999117
Pold_max = 1.6006233
den_err = 0.31999385
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9314777
Pold_max = 1.5786244
den_err = 0.25598198
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5482511
Pold_max = 1.5053868
den_err = 0.19038163
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5274213
Pold_max = 1.4446911
den_err = 0.13715048
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5135213
Pold_max = 1.3827705
den_err = 0.11177610
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5042485
Pold_max = 1.3526114
den_err = 0.090379234
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4980660
Pold_max = 1.3690564
den_err = 0.072849143
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4939667
Pold_max = 1.3803775
den_err = 0.058632302
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4912868
Pold_max = 1.3916627
den_err = 0.047153894
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4895824
Pold_max = 1.4121235
den_err = 0.037907304
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4885532
Pold_max = 1.4279562
den_err = 0.030467843
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4879928
Pold_max = 1.4402814
den_err = 0.024486667
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4877578
Pold_max = 1.4499358
den_err = 0.019679991
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4877477
Pold_max = 1.4575472
den_err = 0.015818146
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4878912
Pold_max = 1.4635893
den_err = 0.012715811
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4881377
Pold_max = 1.4684210
den_err = 0.010223724
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4884510
Pold_max = 1.4723150
den_err = 0.0082218056
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4888052
Pold_max = 1.4754796
den_err = 0.0066135321
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4891816
Pold_max = 1.4780739
den_err = 0.0053939257
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4895671
Pold_max = 1.4802201
den_err = 0.0045080002
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4899524
Pold_max = 1.4820124
den_err = 0.0037800432
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4903310
Pold_max = 1.4835234
den_err = 0.0031805110
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4906983
Pold_max = 1.4848092
den_err = 0.0026855241
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4910516
Pold_max = 1.4859135
den_err = 0.0022757706
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4913889
Pold_max = 1.4868705
den_err = 0.0019356202
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4917093
Pold_max = 1.4877067
den_err = 0.0016524118
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4920124
Pold_max = 1.4884432
den_err = 0.0014158788
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4922980
Pold_max = 1.4890964
den_err = 0.0012176871
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4925665
Pold_max = 1.4896796
den_err = 0.0010510627
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4928184
Pold_max = 1.4902033
den_err = 0.00091049185
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4930542
Pold_max = 1.4906759
den_err = 0.00079147999
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4932747
Pold_max = 1.4911044
den_err = 0.00069035713
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4934807
Pold_max = 1.4914944
den_err = 0.00060412123
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4936729
Pold_max = 1.4918504
den_err = 0.00053031180
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4938521
Pold_max = 1.4921765
den_err = 0.00046690800
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4940190
Pold_max = 1.4924758
den_err = 0.00041224633
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4941744
Pold_max = 1.4927510
den_err = 0.00036495417
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4943191
Pold_max = 1.4930046
den_err = 0.00032389601
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4944537
Pold_max = 1.4932386
den_err = 0.00028812994
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4945789
Pold_max = 1.4934547
den_err = 0.00025687245
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4946954
Pold_max = 1.4936545
den_err = 0.00022946983
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4948036
Pold_max = 1.4938394
den_err = 0.00020537495
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4949042
Pold_max = 1.4940106
den_err = 0.00018412847
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4949977
Pold_max = 1.4941692
den_err = 0.00016534340
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4950846
Pold_max = 1.4943162
den_err = 0.00014869265
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4951654
Pold_max = 1.4944525
den_err = 0.00013389876
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4952404
Pold_max = 1.4945789
den_err = 0.00012072560
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4953101
Pold_max = 1.4946962
den_err = 0.00010955475
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4953748
Pold_max = 1.4948051
den_err = 0.00010272652
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4954349
Pold_max = 1.4949061
den_err = 9.6263318e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4954908
Pold_max = 1.4949998
den_err = 9.0156001e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4955426
Pold_max = 1.4950868
den_err = 8.4393647e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4955908
Pold_max = 1.4951676
den_err = 7.8964025e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4956356
Pold_max = 1.4952426
den_err = 7.3853990e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4956771
Pold_max = 1.4953123
den_err = 6.9049807e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4957157
Pold_max = 1.4953769
den_err = 6.4537412e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4957515
Pold_max = 1.4954370
den_err = 6.0302634e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4957848
Pold_max = 1.4954927
den_err = 5.6331358e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4958157
Pold_max = 1.4955445
den_err = 5.2609670e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4958444
Pold_max = 1.4955925
den_err = 4.9123956e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4958711
Pold_max = 1.4956372
den_err = 4.5860983e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4958958
Pold_max = 1.4956786
den_err = 4.2807963e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4959188
Pold_max = 1.4957171
den_err = 3.9952593e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4959401
Pold_max = 1.4957529
den_err = 3.7283081e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4959599
Pold_max = 1.4957860
den_err = 3.4788166e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4959783
Pold_max = 1.4958169
den_err = 3.2457125e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4959954
Pold_max = 1.4958455
den_err = 3.0279774e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4960113
Pold_max = 1.4958720
den_err = 2.8246459e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4960260
Pold_max = 1.4958967
den_err = 2.6348050e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4960396
Pold_max = 1.4959196
den_err = 2.4575927e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4960523
Pold_max = 1.4959409
den_err = 2.2921959e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4960641
Pold_max = 1.4959606
den_err = 2.1378494e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4960751
Pold_max = 1.4959790
den_err = 1.9938332e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4960852
Pold_max = 1.4959960
den_err = 1.8594710e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4960946
Pold_max = 1.4960118
den_err = 1.7341280e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4961034
Pold_max = 1.4960265
den_err = 1.6172087e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4961115
Pold_max = 1.4960401
den_err = 1.5081552e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4961191
Pold_max = 1.4960528
den_err = 1.4064446e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4961261
Pold_max = 1.4960645
den_err = 1.3115878e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4961326
Pold_max = 1.4960754
den_err = 1.2231270e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4961386
Pold_max = 1.4960856
den_err = 1.1406341e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4961442
Pold_max = 1.4960950
den_err = 1.0637090e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4961494
Pold_max = 1.4961037
den_err = 9.9197777e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7250000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1200000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.43121
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Excited states energies and forces, time = 2.7920000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.68678
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7620000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.399
actual force: n=  0 MOL[i].f[n]=  0.0870127395881
all forces: n= 

s=  0 force(s,n)=  (0.0870127395881-0j)
s=  1 force(s,n)=  (0.0816327288888-0j)
actual force: n=  1 MOL[i].f[n]=  0.107437566787
all forces: n= 

s=  0 force(s,n)=  (0.107437566787-0j)
s=  1 force(s,n)=  (0.106166800857-0j)
actual force: n=  2 MOL[i].f[n]=  0.0951250985933
all forces: n= 

s=  0 force(s,n)=  (0.0951250985933-0j)
s=  1 force(s,n)=  (0.0953512091863-0j)
actual force: n=  3 MOL[i].f[n]=  0.00374614453027
all forces: n= 

s=  0 force(s,n)=  (0.00374614453027-0j)
s=  1 force(s,n)=  (0.00460216404823-0j)
actual force: n=  4 MOL[i].f[n]=  0.0244719931449
all forces: n= 

s=  0 force(s,n)=  (0.0244719931449-0j)
s=  1 force(s,n)=  (0.0231755630264-0j)
actual force: n=  5 MOL[i].f[n]=  0.0227546027238
all forces: n= 

s=  0 force(s,n)=  (0.0227546027238-0j)
s=  1 force(s,n)=  (0.0270696956472-0j)
actual force: n=  6 MOL[i].f[n]=  0.168404255789
all forces: n= 

s=  0 force(s,n)=  (0.168404255789-0j)
s=  1 force(s,n)=  (0.140814601206-0j)
actual force: n=  7 MOL[i].f[n]=  0.0692935884583
all forces: n= 

s=  0 force(s,n)=  (0.0692935884583-0j)
s=  1 force(s,n)=  (0.0573328861005-0j)
actual force: n=  8 MOL[i].f[n]=  0.00693239134473
all forces: n= 

s=  0 force(s,n)=  (0.00693239134473-0j)
s=  1 force(s,n)=  (0.016425748841-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0714591006954
all forces: n= 

s=  0 force(s,n)=  (-0.0714591006954-0j)
s=  1 force(s,n)=  (-0.0682357644305-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0934959972989
all forces: n= 

s=  0 force(s,n)=  (-0.0934959972989-0j)
s=  1 force(s,n)=  (-0.0916124354526-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0570068380221
all forces: n= 

s=  0 force(s,n)=  (-0.0570068380221-0j)
s=  1 force(s,n)=  (-0.0600121942746-0j)
actual force: n=  12 MOL[i].f[n]=  0.203232661062
all forces: n= 

s=  0 force(s,n)=  (0.203232661062-0j)
s=  1 force(s,n)=  (0.201808456692-0j)
actual force: n=  13 MOL[i].f[n]=  0.127268125842
all forces: n= 

s=  0 force(s,n)=  (0.127268125842-0j)
s=  1 force(s,n)=  (0.127912493316-0j)
actual force: n=  14 MOL[i].f[n]=  0.0275127943719
all forces: n= 

s=  0 force(s,n)=  (0.0275127943719-0j)
s=  1 force(s,n)=  (0.0288026355295-0j)
actual force: n=  15 MOL[i].f[n]=  -0.170975447496
all forces: n= 

s=  0 force(s,n)=  (-0.170975447496-0j)
s=  1 force(s,n)=  (-0.169619189613-0j)
actual force: n=  16 MOL[i].f[n]=  -0.133175536646
all forces: n= 

s=  0 force(s,n)=  (-0.133175536646-0j)
s=  1 force(s,n)=  (-0.133428819106-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0990717358458
all forces: n= 

s=  0 force(s,n)=  (-0.0990717358458-0j)
s=  1 force(s,n)=  (-0.0991006092066-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0600043892093
all forces: n= 

s=  0 force(s,n)=  (-0.0600043892093-0j)
s=  1 force(s,n)=  (-0.0611165446972-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0326040364442
all forces: n= 

s=  0 force(s,n)=  (-0.0326040364442-0j)
s=  1 force(s,n)=  (-0.032027997125-0j)
actual force: n=  20 MOL[i].f[n]=  0.00256347750198
all forces: n= 

s=  0 force(s,n)=  (0.00256347750198-0j)
s=  1 force(s,n)=  (0.00304474737226-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00112405341514
all forces: n= 

s=  0 force(s,n)=  (-0.00112405341514-0j)
s=  1 force(s,n)=  (-0.0026815461396-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0410579493166
all forces: n= 

s=  0 force(s,n)=  (-0.0410579493166-0j)
s=  1 force(s,n)=  (-0.0415830026791-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0769149598801
all forces: n= 

s=  0 force(s,n)=  (-0.0769149598801-0j)
s=  1 force(s,n)=  (-0.0765734863584-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0137700426679
all forces: n= 

s=  0 force(s,n)=  (-0.0137700426679-0j)
s=  1 force(s,n)=  (-0.0120503637604-0j)
actual force: n=  25 MOL[i].f[n]=  0.00473402819181
all forces: n= 

s=  0 force(s,n)=  (0.00473402819181-0j)
s=  1 force(s,n)=  (0.00548935272783-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0139715690404
all forces: n= 

s=  0 force(s,n)=  (-0.0139715690404-0j)
s=  1 force(s,n)=  (-0.0127577913253-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0231486862296
all forces: n= 

s=  0 force(s,n)=  (-0.0231486862296-0j)
s=  1 force(s,n)=  (-0.0228738241917-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0432207562474
all forces: n= 

s=  0 force(s,n)=  (-0.0432207562474-0j)
s=  1 force(s,n)=  (-0.042897664809-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0364119749897
all forces: n= 

s=  0 force(s,n)=  (-0.0364119749897-0j)
s=  1 force(s,n)=  (-0.0363635240608-0j)
actual force: n=  30 MOL[i].f[n]=  0.0101425534946
all forces: n= 

s=  0 force(s,n)=  (0.0101425534946-0j)
s=  1 force(s,n)=  (0.0100216019047-0j)
actual force: n=  31 MOL[i].f[n]=  0.0069148852777
all forces: n= 

s=  0 force(s,n)=  (0.0069148852777-0j)
s=  1 force(s,n)=  (0.00659808083149-0j)
actual force: n=  32 MOL[i].f[n]=  0.00934701845809
all forces: n= 

s=  0 force(s,n)=  (0.00934701845809-0j)
s=  1 force(s,n)=  (0.00950761918815-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0680555877163
all forces: n= 

s=  0 force(s,n)=  (-0.0680555877163-0j)
s=  1 force(s,n)=  (0.00917347281767-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0881159353078
all forces: n= 

s=  0 force(s,n)=  (-0.0881159353078-0j)
s=  1 force(s,n)=  (-0.0824741731849-0j)
actual force: n=  35 MOL[i].f[n]=  0.156348184277
all forces: n= 

s=  0 force(s,n)=  (0.156348184277-0j)
s=  1 force(s,n)=  (0.236192877441-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0581762094692
all forces: n= 

s=  0 force(s,n)=  (-0.0581762094692-0j)
s=  1 force(s,n)=  (-0.0667072292152-0j)
actual force: n=  37 MOL[i].f[n]=  0.063487122651
all forces: n= 

s=  0 force(s,n)=  (0.063487122651-0j)
s=  1 force(s,n)=  (0.0610352320318-0j)
actual force: n=  38 MOL[i].f[n]=  0.00360389368009
all forces: n= 

s=  0 force(s,n)=  (0.00360389368009-0j)
s=  1 force(s,n)=  (0.00216674949014-0j)
actual force: n=  39 MOL[i].f[n]=  0.0759447099949
all forces: n= 

s=  0 force(s,n)=  (0.0759447099949-0j)
s=  1 force(s,n)=  (-0.0254037392433-0j)
actual force: n=  40 MOL[i].f[n]=  -0.00217904123777
all forces: n= 

s=  0 force(s,n)=  (-0.00217904123777-0j)
s=  1 force(s,n)=  (-0.00193622260704-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0907120272582
all forces: n= 

s=  0 force(s,n)=  (-0.0907120272582-0j)
s=  1 force(s,n)=  (-0.168776366685-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0160821685975
all forces: n= 

s=  0 force(s,n)=  (-0.0160821685975-0j)
s=  1 force(s,n)=  (0.010952647582-0j)
actual force: n=  43 MOL[i].f[n]=  0.0332245473081
all forces: n= 

s=  0 force(s,n)=  (0.0332245473081-0j)
s=  1 force(s,n)=  (0.0226320510545-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0204892543852
all forces: n= 

s=  0 force(s,n)=  (-0.0204892543852-0j)
s=  1 force(s,n)=  (-0.0181367652815-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0406882871413
all forces: n= 

s=  0 force(s,n)=  (-0.0406882871413-0j)
s=  1 force(s,n)=  (0.0523541691816-0j)
actual force: n=  46 MOL[i].f[n]=  0.0494573904918
all forces: n= 

s=  0 force(s,n)=  (0.0494573904918-0j)
s=  1 force(s,n)=  (0.0590032937058-0j)
actual force: n=  47 MOL[i].f[n]=  0.104009219256
all forces: n= 

s=  0 force(s,n)=  (0.104009219256-0j)
s=  1 force(s,n)=  (0.0828619593497-0j)
actual force: n=  48 MOL[i].f[n]=  0.195867820055
all forces: n= 

s=  0 force(s,n)=  (0.195867820055-0j)
s=  1 force(s,n)=  (0.102781805035-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0125055378725
all forces: n= 

s=  0 force(s,n)=  (-0.0125055378725-0j)
s=  1 force(s,n)=  (-9.54689617216e-05-0j)
actual force: n=  50 MOL[i].f[n]=  0.0561443629729
all forces: n= 

s=  0 force(s,n)=  (0.0561443629729-0j)
s=  1 force(s,n)=  (0.0511707313208-0j)
actual force: n=  51 MOL[i].f[n]=  0.00854377527483
all forces: n= 

s=  0 force(s,n)=  (0.00854377527483-0j)
s=  1 force(s,n)=  (0.0041096138468-0j)
actual force: n=  52 MOL[i].f[n]=  -0.024569309095
all forces: n= 

s=  0 force(s,n)=  (-0.024569309095-0j)
s=  1 force(s,n)=  (-0.0105773183736-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0371737570472
all forces: n= 

s=  0 force(s,n)=  (-0.0371737570472-0j)
s=  1 force(s,n)=  (0.00443174575101-0j)
actual force: n=  54 MOL[i].f[n]=  -0.197770890734
all forces: n= 

s=  0 force(s,n)=  (-0.197770890734-0j)
s=  1 force(s,n)=  (-0.181253278555-0j)
actual force: n=  55 MOL[i].f[n]=  0.0197184888672
all forces: n= 

s=  0 force(s,n)=  (0.0197184888672-0j)
s=  1 force(s,n)=  (0.00408485673404-0j)
actual force: n=  56 MOL[i].f[n]=  0.131021712701
all forces: n= 

s=  0 force(s,n)=  (0.131021712701-0j)
s=  1 force(s,n)=  (0.0800214529075-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0532610799986
all forces: n= 

s=  0 force(s,n)=  (-0.0532610799986-0j)
s=  1 force(s,n)=  (-0.0520716915046-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0162753743027
all forces: n= 

s=  0 force(s,n)=  (-0.0162753743027-0j)
s=  1 force(s,n)=  (-0.0189329144429-0j)
actual force: n=  59 MOL[i].f[n]=  -0.152485155803
all forces: n= 

s=  0 force(s,n)=  (-0.152485155803-0j)
s=  1 force(s,n)=  (-0.152839416254-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0798491523255
all forces: n= 

s=  0 force(s,n)=  (-0.0798491523255-0j)
s=  1 force(s,n)=  (-0.00354433327089-0j)
actual force: n=  61 MOL[i].f[n]=  0.0857096123152
all forces: n= 

s=  0 force(s,n)=  (0.0857096123152-0j)
s=  1 force(s,n)=  (0.0583688288399-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0240865846785
all forces: n= 

s=  0 force(s,n)=  (-0.0240865846785-0j)
s=  1 force(s,n)=  (-0.017696351981-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0974127112075
all forces: n= 

s=  0 force(s,n)=  (-0.0974127112075-0j)
s=  1 force(s,n)=  (-0.098104121374-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0525076864061
all forces: n= 

s=  0 force(s,n)=  (-0.0525076864061-0j)
s=  1 force(s,n)=  (-0.0504821299794-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0118335639619
all forces: n= 

s=  0 force(s,n)=  (-0.0118335639619-0j)
s=  1 force(s,n)=  (-0.0120747819967-0j)
actual force: n=  66 MOL[i].f[n]=  0.160470537218
all forces: n= 

s=  0 force(s,n)=  (0.160470537218-0j)
s=  1 force(s,n)=  (0.106160800554-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0565930529796
all forces: n= 

s=  0 force(s,n)=  (-0.0565930529796-0j)
s=  1 force(s,n)=  (-0.0359775101953-0j)
actual force: n=  68 MOL[i].f[n]=  0.0319948018948
all forces: n= 

s=  0 force(s,n)=  (0.0319948018948-0j)
s=  1 force(s,n)=  (0.0459417757979-0j)
actual force: n=  69 MOL[i].f[n]=  0.0654028866584
all forces: n= 

s=  0 force(s,n)=  (0.0654028866584-0j)
s=  1 force(s,n)=  (0.0644885261837-0j)
actual force: n=  70 MOL[i].f[n]=  0.0162281311053
all forces: n= 

s=  0 force(s,n)=  (0.0162281311053-0j)
s=  1 force(s,n)=  (0.0111585832447-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0209202230425
all forces: n= 

s=  0 force(s,n)=  (-0.0209202230425-0j)
s=  1 force(s,n)=  (-0.0212721903588-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00629337751267
all forces: n= 

s=  0 force(s,n)=  (-0.00629337751267-0j)
s=  1 force(s,n)=  (-0.00581161720817-0j)
actual force: n=  73 MOL[i].f[n]=  0.00179979333987
all forces: n= 

s=  0 force(s,n)=  (0.00179979333987-0j)
s=  1 force(s,n)=  (0.00176127232017-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0274501752279
all forces: n= 

s=  0 force(s,n)=  (-0.0274501752279-0j)
s=  1 force(s,n)=  (-0.0265114014672-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0206968992489
all forces: n= 

s=  0 force(s,n)=  (-0.0206968992489-0j)
s=  1 force(s,n)=  (-0.0194273447362-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0134450606245
all forces: n= 

s=  0 force(s,n)=  (-0.0134450606245-0j)
s=  1 force(s,n)=  (-0.00269363787279-0j)
actual force: n=  77 MOL[i].f[n]=  0.0211702614064
all forces: n= 

s=  0 force(s,n)=  (0.0211702614064-0j)
s=  1 force(s,n)=  (0.0191259314271-0j)
half  4.75832750809 -18.6305527435 0.00374614453027 -113.512341561
end  4.75832750809 -18.5930912982 0.00374614453027 0.163597742451
Hopping probability matrix = 

    -0.42376852      1.4237685
     0.97702233    0.022977669
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.75832750809 -18.6422024278 0.00374614453027
n= 0 D(0,1,n)=  -3.61732091407
n= 1 D(0,1,n)=  7.2893557218
n= 2 D(0,1,n)=  -15.4609476922
n= 3 D(0,1,n)=  0.680939379374
n= 4 D(0,1,n)=  -9.99439970565
n= 5 D(0,1,n)=  -2.15542198685
n= 6 D(0,1,n)=  9.68379521408
n= 7 D(0,1,n)=  -13.1307988522
n= 8 D(0,1,n)=  1.91472118437
n= 9 D(0,1,n)=  14.364452763
n= 10 D(0,1,n)=  -9.67068797022
n= 11 D(0,1,n)=  23.131426847
n= 12 D(0,1,n)=  -13.4247683098
n= 13 D(0,1,n)=  10.4018001216
n= 14 D(0,1,n)=  -9.74535017238
n= 15 D(0,1,n)=  7.98585385874
n= 16 D(0,1,n)=  -5.05955331899
n= 17 D(0,1,n)=  13.2792371789
n= 18 D(0,1,n)=  -1.5105296286
n= 19 D(0,1,n)=  -2.54288953708
n= 20 D(0,1,n)=  0.436211773199
n= 21 D(0,1,n)=  0.34960860681
n= 22 D(0,1,n)=  11.0043581452
n= 23 D(0,1,n)=  8.95243863205
n= 24 D(0,1,n)=  -4.31723254564
n= 25 D(0,1,n)=  7.86686901181
n= 26 D(0,1,n)=  -0.829832790929
n= 27 D(0,1,n)=  -1.08589825293
n= 28 D(0,1,n)=  -1.28761878254
n= 29 D(0,1,n)=  -0.214820038298
n= 30 D(0,1,n)=  0.270581526891
n= 31 D(0,1,n)=  5.20539054726
n= 32 D(0,1,n)=  -3.7063459119
n= 33 D(0,1,n)=  22.5593363766
n= 34 D(0,1,n)=  -11.586313285
n= 35 D(0,1,n)=  -21.964887398
n= 36 D(0,1,n)=  0.7917133398
n= 37 D(0,1,n)=  -2.41835455403
n= 38 D(0,1,n)=  -0.0486646592262
n= 39 D(0,1,n)=  7.93769928066
n= 40 D(0,1,n)=  4.90662482848
n= 41 D(0,1,n)=  10.9545058777
n= 42 D(0,1,n)=  1.78769239708
n= 43 D(0,1,n)=  4.09170620425
n= 44 D(0,1,n)=  2.75399382171
n= 45 D(0,1,n)=  -16.9401586617
n= 46 D(0,1,n)=  0.844887846
n= 47 D(0,1,n)=  -8.0501263155
n= 48 D(0,1,n)=  -6.97575734435
n= 49 D(0,1,n)=  20.4720845294
n= 50 D(0,1,n)=  -12.4781992019
n= 51 D(0,1,n)=  -0.693841929368
n= 52 D(0,1,n)=  -0.818242022665
n= 53 D(0,1,n)=  5.34468415825
n= 54 D(0,1,n)=  -3.33011026144
n= 55 D(0,1,n)=  -19.79696505
n= 56 D(0,1,n)=  -12.7469476954
n= 57 D(0,1,n)=  -10.7666211872
n= 58 D(0,1,n)=  -11.5441201278
n= 59 D(0,1,n)=  -3.70464503758
n= 60 D(0,1,n)=  21.5336148671
n= 61 D(0,1,n)=  8.91406051432
n= 62 D(0,1,n)=  7.03147854762
n= 63 D(0,1,n)=  -14.1936186838
n= 64 D(0,1,n)=  -3.40212781388
n= 65 D(0,1,n)=  -2.22210175697
n= 66 D(0,1,n)=  4.64170331432
n= 67 D(0,1,n)=  7.81124072723
n= 68 D(0,1,n)=  16.669354318
n= 69 D(0,1,n)=  -13.6008017155
n= 70 D(0,1,n)=  3.86587205961
n= 71 D(0,1,n)=  -1.04910422863
n= 72 D(0,1,n)=  -2.0881678674
n= 73 D(0,1,n)=  -0.972074300665
n= 74 D(0,1,n)=  3.59831231985
n= 75 D(0,1,n)=  -0.0421636226492
n= 76 D(0,1,n)=  -0.450104936342
n= 77 D(0,1,n)=  0.311030227137
v=  [-1.0424911107401058e-05, 0.00034196862454823345, 0.00029760284011343726, -0.00084975095815409613, 0.00051670620856753447, -0.00019472769520095161, 0.00032670937500319322, 0.00014687620748627008, -0.00026989664020984065, 0.00022348690235182792, 0.00012208562498069322, -0.00059138337601246423, -6.6079561523303917e-05, -0.0011208395271584428, 0.00077575366348648495, -5.375546007625131e-05, 0.00043323594148266469, -0.00019796491331095471, 0.0020097827966217407, -0.0016396023360567454, 0.002674888413687663, -0.00077134593675197232, -0.0017429313986065595, -0.0012738893296414026, -0.0017135636613595903, 0.00012359511439083331, 0.0017135942156331966, -0.0001024502387990223, -0.0030041539356888821, 0.00013180607102418953, -0.001652748105578036, -0.00025757360210483136, -0.001396402141631375, -0.00017299655273842442, -0.00037136636073781617, 0.00025465586914553588, 0.00081195565505108721, 0.00098091775880757232, -0.0021393895272703327, 0.00067833923793117403, 5.6280500549711138e-06, 2.1528018618731598e-05, -0.0021394533348607849, 0.0032562780475197607, 0.0018362560183117027, -4.5170902162181822e-05, 1.062950467197192e-05, -0.00060545561665271671, -1.44826307831286e-05, 0.00032154009389801392, -0.0002968548830289091, 9.1929506368620354e-05, -0.00056321722563729278, 0.00037934290295013807, -0.00055414654025122835, 0.00089117728929431945, 0.00037140155758415175, 0.0024533525391895886, -0.001469840654655099, -0.0020737774890003547, 0.00028451049687994135, 0.00052926809868769685, -7.8209986810042287e-05, 8.2541371356385836e-05, 0.0003853634537870933, 0.0020465118457215553, 0.00027007572501603852, -0.0007540792368941851, 4.8326553962021103e-05, -0.0010755211660846606, 3.6009600521779195e-06, -0.0016332049827132557, 0.00025118047343423815, -0.00030991875910584991, -0.00020111483674485289, -0.00044422815369776872, -0.001674101381025215, 0.00079120625595603526]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999745
Pold_max = 1.9998478
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9998478
den_err = 1.9989182
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999904
Pold_max = 1.9999745
den_err = 1.9999026
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999927
Pold_max = 1.9999904
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999938
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999927
Pold_max = 1.9999927
den_err = 1.9999938
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999772
Pold_max = 1.9999997
den_err = 0.39999876
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999110
Pold_max = 1.6006416
den_err = 0.31999394
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9312260
Pold_max = 1.5827943
den_err = 0.25598190
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5429306
Pold_max = 1.5096259
den_err = 0.19036701
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5212802
Pold_max = 1.4480776
den_err = 0.13686014
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5068083
Pold_max = 1.3859990
den_err = 0.11141081
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4971337
Pold_max = 1.3468317
den_err = 0.090028437
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4906658
Pold_max = 1.3625438
den_err = 0.072537800
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4863620
Pold_max = 1.3732960
den_err = 0.058365031
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4835339
Pold_max = 1.3867673
den_err = 0.046928291
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4817217
Pold_max = 1.4066863
den_err = 0.037718676
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4806136
Pold_max = 1.4220558
den_err = 0.030311037
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4799953
Pold_max = 1.4339890
den_err = 0.024356790
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4797179
Pold_max = 1.4433139
den_err = 0.019572673
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4796768
Pold_max = 1.4506502
den_err = 0.015729606
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4797980
Pold_max = 1.4564637
den_err = 0.012642836
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4800285
Pold_max = 1.4611063
den_err = 0.010163614
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4803305
Pold_max = 1.4648447
den_err = 0.0081723091
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4806770
Pold_max = 1.4678814
den_err = 0.0066649882
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4810485
Pold_max = 1.4703712
den_err = 0.0055556440
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4814310
Pold_max = 1.4724324
den_err = 0.0046458186
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4818148
Pold_max = 1.4741556
den_err = 0.0038980099
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4821929
Pold_max = 1.4756107
den_err = 0.0032819224
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4825607
Pold_max = 1.4768515
den_err = 0.0027730721
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4829149
Pold_max = 1.4779198
den_err = 0.0023516592
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4832535
Pold_max = 1.4788480
den_err = 0.0020016602
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4835755
Pold_max = 1.4796614
den_err = 0.0017100956
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4838803
Pold_max = 1.4803798
den_err = 0.0014664411
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4841677
Pold_max = 1.4810189
den_err = 0.0012621531
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4844381
Pold_max = 1.4815912
den_err = 0.0010902872
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4846918
Pold_max = 1.4821065
den_err = 0.00094519052
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4849294
Pold_max = 1.4825728
den_err = 0.00082225454
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4851517
Pold_max = 1.4829966
den_err = 0.00071771577
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4853593
Pold_max = 1.4833832
den_err = 0.00062849508
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4855531
Pold_max = 1.4837369
den_err = 0.00055206827
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4857337
Pold_max = 1.4840614
den_err = 0.00048636160
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4859020
Pold_max = 1.4843597
den_err = 0.00042966750
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4860588
Pold_max = 1.4846345
den_err = 0.00038057643
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4862047
Pold_max = 1.4848880
den_err = 0.00033792188
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4863404
Pold_max = 1.4851222
den_err = 0.00030073576
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4864666
Pold_max = 1.4853387
den_err = 0.00026821234
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4865840
Pold_max = 1.4855390
den_err = 0.00023967899
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4866931
Pold_max = 1.4857245
den_err = 0.00021457239
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4867945
Pold_max = 1.4858964
den_err = 0.00019241925
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4868887
Pold_max = 1.4860558
den_err = 0.00017282057
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4869762
Pold_max = 1.4862035
den_err = 0.00015543883
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4870576
Pold_max = 1.4863405
den_err = 0.00013998748
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4871331
Pold_max = 1.4864677
den_err = 0.00012622245
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4872032
Pold_max = 1.4865857
den_err = 0.00011393504
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4872684
Pold_max = 1.4866951
den_err = 0.00010294620
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4873289
Pold_max = 1.4867968
den_err = 9.4326653e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4873851
Pold_max = 1.4868911
den_err = 8.7850027e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4874373
Pold_max = 1.4869787
den_err = 8.1971284e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4874857
Pold_max = 1.4870599
den_err = 7.6456674e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4875307
Pold_max = 1.4871354
den_err = 7.1288522e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4875724
Pold_max = 1.4872055
den_err = 6.6449171e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4876112
Pold_max = 1.4872705
den_err = 6.1921160e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4876472
Pold_max = 1.4873309
den_err = 5.7687365e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4876806
Pold_max = 1.4873869
den_err = 5.3731110e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4877116
Pold_max = 1.4874390
den_err = 5.0036250e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4877404
Pold_max = 1.4874873
den_err = 4.6587231e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4877671
Pold_max = 1.4875322
den_err = 4.3369135e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4877919
Pold_max = 1.4875738
den_err = 4.0367704e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4878150
Pold_max = 1.4876125
den_err = 3.7569359e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4878363
Pold_max = 1.4876484
den_err = 3.4961198e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4878562
Pold_max = 1.4876817
den_err = 3.2530997e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4878746
Pold_max = 1.4877126
den_err = 3.0267196e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4878917
Pold_max = 1.4877413
den_err = 2.8158887e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4879076
Pold_max = 1.4877680
den_err = 2.6195793e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4879223
Pold_max = 1.4877927
den_err = 2.4368245e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4879360
Pold_max = 1.4878157
den_err = 2.2667160e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4879487
Pold_max = 1.4878370
den_err = 2.1084013e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4879604
Pold_max = 1.4878568
den_err = 1.9610815e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4879714
Pold_max = 1.4878752
den_err = 1.8240083e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4879815
Pold_max = 1.4878922
den_err = 1.6964814e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4879909
Pold_max = 1.4879081
den_err = 1.5778461e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4879996
Pold_max = 1.4879227
den_err = 1.4674907e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4880077
Pold_max = 1.4879364
den_err = 1.3648437e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4880153
Pold_max = 1.4879490
den_err = 1.2693721e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4880223
Pold_max = 1.4879608
den_err = 1.1805783e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4880287
Pold_max = 1.4879717
den_err = 1.0979984e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4880347
Pold_max = 1.4879818
den_err = 1.0212001e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4880403
Pold_max = 1.4879912
den_err = 9.4978035e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Ground state calculations, time = 5.6940000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1200000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.34399
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.8230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.62281
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7620000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.399
actual force: n=  0 MOL[i].f[n]=  0.0939460900837
all forces: n= 

s=  0 force(s,n)=  (0.0939460900837-0j)
s=  1 force(s,n)=  (0.0883777913708-0j)
actual force: n=  1 MOL[i].f[n]=  0.0998535808718
all forces: n= 

s=  0 force(s,n)=  (0.0998535808718-0j)
s=  1 force(s,n)=  (0.096126153829-0j)
actual force: n=  2 MOL[i].f[n]=  0.0842791955843
all forces: n= 

s=  0 force(s,n)=  (0.0842791955843-0j)
s=  1 force(s,n)=  (0.0834913332963-0j)
actual force: n=  3 MOL[i].f[n]=  0.0169226857823
all forces: n= 

s=  0 force(s,n)=  (0.0169226857823-0j)
s=  1 force(s,n)=  (0.064674372323-0j)
actual force: n=  4 MOL[i].f[n]=  0.0164695153556
all forces: n= 

s=  0 force(s,n)=  (0.0164695153556-0j)
s=  1 force(s,n)=  (0.047526747774-0j)
actual force: n=  5 MOL[i].f[n]=  0.00741915148881
all forces: n= 

s=  0 force(s,n)=  (0.00741915148881-0j)
s=  1 force(s,n)=  (0.0264161828886-0j)
actual force: n=  6 MOL[i].f[n]=  0.142364594955
all forces: n= 

s=  0 force(s,n)=  (0.142364594955-0j)
s=  1 force(s,n)=  (0.0535421153681-0j)
actual force: n=  7 MOL[i].f[n]=  0.0621936432242
all forces: n= 

s=  0 force(s,n)=  (0.0621936432242-0j)
s=  1 force(s,n)=  (0.0272988861007-0j)
actual force: n=  8 MOL[i].f[n]=  0.0166883595723
all forces: n= 

s=  0 force(s,n)=  (0.0166883595723-0j)
s=  1 force(s,n)=  (0.0114905323105-0j)
actual force: n=  9 MOL[i].f[n]=  -0.103370172522
all forces: n= 

s=  0 force(s,n)=  (-0.103370172522-0j)
s=  1 force(s,n)=  (-0.101531242946-0j)
actual force: n=  10 MOL[i].f[n]=  -0.10384430294
all forces: n= 

s=  0 force(s,n)=  (-0.10384430294-0j)
s=  1 force(s,n)=  (-0.099051118697-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0276073633482
all forces: n= 

s=  0 force(s,n)=  (-0.0276073633482-0j)
s=  1 force(s,n)=  (-0.013434641881-0j)
actual force: n=  12 MOL[i].f[n]=  0.218024345979
all forces: n= 

s=  0 force(s,n)=  (0.218024345979-0j)
s=  1 force(s,n)=  (0.186419496662-0j)
actual force: n=  13 MOL[i].f[n]=  0.118863500668
all forces: n= 

s=  0 force(s,n)=  (0.118863500668-0j)
s=  1 force(s,n)=  (0.0922289289976-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0151954368636
all forces: n= 

s=  0 force(s,n)=  (-0.0151954368636-0j)
s=  1 force(s,n)=  (-0.028749117146-0j)
actual force: n=  15 MOL[i].f[n]=  -0.172391050717
all forces: n= 

s=  0 force(s,n)=  (-0.172391050717-0j)
s=  1 force(s,n)=  (-0.133465001842-0j)
actual force: n=  16 MOL[i].f[n]=  -0.132186038608
all forces: n= 

s=  0 force(s,n)=  (-0.132186038608-0j)
s=  1 force(s,n)=  (-0.112343996688-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0890250613824
all forces: n= 

s=  0 force(s,n)=  (-0.0890250613824-0j)
s=  1 force(s,n)=  (-0.0874853525561-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0714263828305
all forces: n= 

s=  0 force(s,n)=  (-0.0714263828305-0j)
s=  1 force(s,n)=  (-0.0716511214668-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0342299671283
all forces: n= 

s=  0 force(s,n)=  (-0.0342299671283-0j)
s=  1 force(s,n)=  (-0.0332554598895-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00140346306369
all forces: n= 

s=  0 force(s,n)=  (-0.00140346306369-0j)
s=  1 force(s,n)=  (-0.000748701559273-0j)
actual force: n=  21 MOL[i].f[n]=  0.00200830126786
all forces: n= 

s=  0 force(s,n)=  (0.00200830126786-0j)
s=  1 force(s,n)=  (0.00102509245073-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0267750135885
all forces: n= 

s=  0 force(s,n)=  (-0.0267750135885-0j)
s=  1 force(s,n)=  (-0.0278327878266-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0574810953336
all forces: n= 

s=  0 force(s,n)=  (-0.0574810953336-0j)
s=  1 force(s,n)=  (-0.0561722276054-0j)
actual force: n=  24 MOL[i].f[n]=  0.0054691537549
all forces: n= 

s=  0 force(s,n)=  (0.0054691537549-0j)
s=  1 force(s,n)=  (0.00632444542102-0j)
actual force: n=  25 MOL[i].f[n]=  0.0187171784199
all forces: n= 

s=  0 force(s,n)=  (0.0187171784199-0j)
s=  1 force(s,n)=  (0.0188535596337-0j)
actual force: n=  26 MOL[i].f[n]=  -0.019739606171
all forces: n= 

s=  0 force(s,n)=  (-0.019739606171-0j)
s=  1 force(s,n)=  (-0.0180053182008-0j)
actual force: n=  27 MOL[i].f[n]=  -0.021100981546
all forces: n= 

s=  0 force(s,n)=  (-0.021100981546-0j)
s=  1 force(s,n)=  (-0.0215604517564-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0298886589153
all forces: n= 

s=  0 force(s,n)=  (-0.0298886589153-0j)
s=  1 force(s,n)=  (-0.0283986039861-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0143711949124
all forces: n= 

s=  0 force(s,n)=  (-0.0143711949124-0j)
s=  1 force(s,n)=  (-0.0152096330159-0j)
actual force: n=  30 MOL[i].f[n]=  0.0107766600234
all forces: n= 

s=  0 force(s,n)=  (0.0107766600234-0j)
s=  1 force(s,n)=  (0.0110685227266-0j)
actual force: n=  31 MOL[i].f[n]=  0.00774853628352
all forces: n= 

s=  0 force(s,n)=  (0.00774853628352-0j)
s=  1 force(s,n)=  (0.00747218903676-0j)
actual force: n=  32 MOL[i].f[n]=  0.0127969596881
all forces: n= 

s=  0 force(s,n)=  (0.0127969596881-0j)
s=  1 force(s,n)=  (0.0124663257649-0j)
actual force: n=  33 MOL[i].f[n]=  -0.061803379
all forces: n= 

s=  0 force(s,n)=  (-0.061803379-0j)
s=  1 force(s,n)=  (0.0272719533097-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0840954876011
all forces: n= 

s=  0 force(s,n)=  (-0.0840954876011-0j)
s=  1 force(s,n)=  (-0.0794498455998-0j)
actual force: n=  35 MOL[i].f[n]=  0.135190819062
all forces: n= 

s=  0 force(s,n)=  (0.135190819062-0j)
s=  1 force(s,n)=  (0.20512073479-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0510996446571
all forces: n= 

s=  0 force(s,n)=  (-0.0510996446571-0j)
s=  1 force(s,n)=  (-0.0605116718321-0j)
actual force: n=  37 MOL[i].f[n]=  0.0574852234379
all forces: n= 

s=  0 force(s,n)=  (0.0574852234379-0j)
s=  1 force(s,n)=  (0.0569154337789-0j)
actual force: n=  38 MOL[i].f[n]=  0.00605404119544
all forces: n= 

s=  0 force(s,n)=  (0.00605404119544-0j)
s=  1 force(s,n)=  (0.00529526841741-0j)
actual force: n=  39 MOL[i].f[n]=  0.0369193683148
all forces: n= 

s=  0 force(s,n)=  (0.0369193683148-0j)
s=  1 force(s,n)=  (-0.0556197585627-0j)
actual force: n=  40 MOL[i].f[n]=  0.0542976262396
all forces: n= 

s=  0 force(s,n)=  (0.0542976262396-0j)
s=  1 force(s,n)=  (0.0402072896946-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0902747182063
all forces: n= 

s=  0 force(s,n)=  (-0.0902747182063-0j)
s=  1 force(s,n)=  (-0.172246125047-0j)
actual force: n=  42 MOL[i].f[n]=  0.0198045538557
all forces: n= 

s=  0 force(s,n)=  (0.0198045538557-0j)
s=  1 force(s,n)=  (0.0354543882302-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0247032891341
all forces: n= 

s=  0 force(s,n)=  (-0.0247032891341-0j)
s=  1 force(s,n)=  (-0.0196940518225-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0177648910583
all forces: n= 

s=  0 force(s,n)=  (-0.0177648910583-0j)
s=  1 force(s,n)=  (-0.0138600488662-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0381582626194
all forces: n= 

s=  0 force(s,n)=  (-0.0381582626194-0j)
s=  1 force(s,n)=  (0.0219368568393-0j)
actual force: n=  46 MOL[i].f[n]=  0.0530825583513
all forces: n= 

s=  0 force(s,n)=  (0.0530825583513-0j)
s=  1 force(s,n)=  (0.0585897191964-0j)
actual force: n=  47 MOL[i].f[n]=  0.117012721463
all forces: n= 

s=  0 force(s,n)=  (0.117012721463-0j)
s=  1 force(s,n)=  (0.109476873488-0j)
actual force: n=  48 MOL[i].f[n]=  0.18173305099
all forces: n= 

s=  0 force(s,n)=  (0.18173305099-0j)
s=  1 force(s,n)=  (0.135463825307-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0130430148943
all forces: n= 

s=  0 force(s,n)=  (-0.0130430148943-0j)
s=  1 force(s,n)=  (-0.00115565056599-0j)
actual force: n=  50 MOL[i].f[n]=  0.057942441981
all forces: n= 

s=  0 force(s,n)=  (0.057942441981-0j)
s=  1 force(s,n)=  (0.0553714506776-0j)
actual force: n=  51 MOL[i].f[n]=  0.0134854891179
all forces: n= 

s=  0 force(s,n)=  (0.0134854891179-0j)
s=  1 force(s,n)=  (0.00827624720645-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0178039595303
all forces: n= 

s=  0 force(s,n)=  (-0.0178039595303-0j)
s=  1 force(s,n)=  (-0.0117541918825-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0513620458477
all forces: n= 

s=  0 force(s,n)=  (-0.0513620458477-0j)
s=  1 force(s,n)=  (-0.0314157088989-0j)
actual force: n=  54 MOL[i].f[n]=  -0.193110737603
all forces: n= 

s=  0 force(s,n)=  (-0.193110737603-0j)
s=  1 force(s,n)=  (-0.180495786004-0j)
actual force: n=  55 MOL[i].f[n]=  0.0141453768706
all forces: n= 

s=  0 force(s,n)=  (0.0141453768706-0j)
s=  1 force(s,n)=  (0.00694109412999-0j)
actual force: n=  56 MOL[i].f[n]=  0.102740565156
all forces: n= 

s=  0 force(s,n)=  (0.102740565156-0j)
s=  1 force(s,n)=  (0.078490116163-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0464888787153
all forces: n= 

s=  0 force(s,n)=  (-0.0464888787153-0j)
s=  1 force(s,n)=  (-0.0453528384827-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0159072765674
all forces: n= 

s=  0 force(s,n)=  (-0.0159072765674-0j)
s=  1 force(s,n)=  (-0.0189223569393-0j)
actual force: n=  59 MOL[i].f[n]=  -0.135240407319
all forces: n= 

s=  0 force(s,n)=  (-0.135240407319-0j)
s=  1 force(s,n)=  (-0.135851428008-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0813110062704
all forces: n= 

s=  0 force(s,n)=  (-0.0813110062704-0j)
s=  1 force(s,n)=  (-0.0476227002406-0j)
actual force: n=  61 MOL[i].f[n]=  0.077434677014
all forces: n= 

s=  0 force(s,n)=  (0.077434677014-0j)
s=  1 force(s,n)=  (0.0634983763378-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0180133242755
all forces: n= 

s=  0 force(s,n)=  (-0.0180133242755-0j)
s=  1 force(s,n)=  (-0.0129962301333-0j)
actual force: n=  63 MOL[i].f[n]=  -0.100748341905
all forces: n= 

s=  0 force(s,n)=  (-0.100748341905-0j)
s=  1 force(s,n)=  (-0.101780863105-0j)
actual force: n=  64 MOL[i].f[n]=  -0.055297310567
all forces: n= 

s=  0 force(s,n)=  (-0.055297310567-0j)
s=  1 force(s,n)=  (-0.052776292114-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0160351667182
all forces: n= 

s=  0 force(s,n)=  (-0.0160351667182-0j)
s=  1 force(s,n)=  (-0.0161793119209-0j)
actual force: n=  66 MOL[i].f[n]=  0.145526406374
all forces: n= 

s=  0 force(s,n)=  (0.145526406374-0j)
s=  1 force(s,n)=  (0.124126724759-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0476426867505
all forces: n= 

s=  0 force(s,n)=  (-0.0476426867505-0j)
s=  1 force(s,n)=  (-0.0379618474452-0j)
actual force: n=  68 MOL[i].f[n]=  0.0416212116224
all forces: n= 

s=  0 force(s,n)=  (0.0416212116224-0j)
s=  1 force(s,n)=  (0.0435870946567-0j)
actual force: n=  69 MOL[i].f[n]=  0.0730769510704
all forces: n= 

s=  0 force(s,n)=  (0.0730769510704-0j)
s=  1 force(s,n)=  (0.0734848250647-0j)
actual force: n=  70 MOL[i].f[n]=  0.0187801399213
all forces: n= 

s=  0 force(s,n)=  (0.0187801399213-0j)
s=  1 force(s,n)=  (0.0149063053225-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0168993592897
all forces: n= 

s=  0 force(s,n)=  (-0.0168993592897-0j)
s=  1 force(s,n)=  (-0.0165175697866-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00596114199177
all forces: n= 

s=  0 force(s,n)=  (-0.00596114199177-0j)
s=  1 force(s,n)=  (-0.00585244336558-0j)
actual force: n=  73 MOL[i].f[n]=  0.0027120757806
all forces: n= 

s=  0 force(s,n)=  (0.0027120757806-0j)
s=  1 force(s,n)=  (0.00161146384741-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0252591872055
all forces: n= 

s=  0 force(s,n)=  (-0.0252591872055-0j)
s=  1 force(s,n)=  (-0.0249649837387-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0130876711918
all forces: n= 

s=  0 force(s,n)=  (-0.0130876711918-0j)
s=  1 force(s,n)=  (-0.012002777433-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0163666262127
all forces: n= 

s=  0 force(s,n)=  (-0.0163666262127-0j)
s=  1 force(s,n)=  (-0.00957994422241-0j)
actual force: n=  77 MOL[i].f[n]=  0.0139268541831
all forces: n= 

s=  0 force(s,n)=  (0.0139268541831-0j)
s=  1 force(s,n)=  (0.0126304859105-0j)
half  4.74133248893 -18.6047409825 0.0169226857823 -113.522027981
end  4.74133248893 -18.4355141247 0.0169226857823 0.172860037405
Hopping probability matrix = 

     0.60489496     0.39510504
    0.049003813     0.95099619
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.74133248893 -18.4355141247 0.0169226857823
n= 0 D(0,1,n)=  -18.5016856038
n= 1 D(0,1,n)=  16.7200298705
n= 2 D(0,1,n)=  48.8590657811
n= 3 D(0,1,n)=  15.2894134456
n= 4 D(0,1,n)=  32.6068218863
n= 5 D(0,1,n)=  63.7805990132
n= 6 D(0,1,n)=  13.6726406571
n= 7 D(0,1,n)=  -26.7503326111
n= 8 D(0,1,n)=  -42.2948442864
n= 9 D(0,1,n)=  21.4707214497
n= 10 D(0,1,n)=  -25.6315947699
n= 11 D(0,1,n)=  39.3147076181
n= 12 D(0,1,n)=  -55.494695096
n= 13 D(0,1,n)=  89.482773292
n= 14 D(0,1,n)=  -47.5585247639
n= 15 D(0,1,n)=  25.7166053424
n= 16 D(0,1,n)=  -36.9909198994
n= 17 D(0,1,n)=  -53.7467588866
n= 18 D(0,1,n)=  21.3770698746
n= 19 D(0,1,n)=  12.7272640579
n= 20 D(0,1,n)=  13.625616137
n= 21 D(0,1,n)=  13.3462646499
n= 22 D(0,1,n)=  -38.5532224423
n= 23 D(0,1,n)=  -29.8675818355
n= 24 D(0,1,n)=  13.5006025618
n= 25 D(0,1,n)=  -21.7759299429
n= 26 D(0,1,n)=  0.452363859526
n= 27 D(0,1,n)=  -4.27099578013
n= 28 D(0,1,n)=  2.32653368672
n= 29 D(0,1,n)=  -3.92167601889
n= 30 D(0,1,n)=  0.530703230968
n= 31 D(0,1,n)=  -11.434804879
n= 32 D(0,1,n)=  -13.9162983545
n= 33 D(0,1,n)=  -8.95937117937
n= 34 D(0,1,n)=  -50.4366869996
n= 35 D(0,1,n)=  64.2729218541
n= 36 D(0,1,n)=  -21.2992007448
n= 37 D(0,1,n)=  25.1997652389
n= 38 D(0,1,n)=  -2.48801205751
n= 39 D(0,1,n)=  44.3582910279
n= 40 D(0,1,n)=  28.3279634345
n= 41 D(0,1,n)=  -14.3172183241
n= 42 D(0,1,n)=  6.78430488513
n= 43 D(0,1,n)=  6.3660700149
n= 44 D(0,1,n)=  3.20995926635
n= 45 D(0,1,n)=  -158.689657515
n= 46 D(0,1,n)=  41.5038104482
n= 47 D(0,1,n)=  -29.975953413
n= 48 D(0,1,n)=  32.8812353216
n= 49 D(0,1,n)=  -31.1661941146
n= 50 D(0,1,n)=  42.9492145397
n= 51 D(0,1,n)=  105.63039185
n= 52 D(0,1,n)=  11.9920575575
n= 53 D(0,1,n)=  60.008090594
n= 54 D(0,1,n)=  17.9845692326
n= 55 D(0,1,n)=  -85.1291149181
n= 56 D(0,1,n)=  35.7616013426
n= 57 D(0,1,n)=  8.65704792516
n= 58 D(0,1,n)=  -43.8781286129
n= 59 D(0,1,n)=  -17.9332143151
n= 60 D(0,1,n)=  -98.9415075322
n= 61 D(0,1,n)=  -24.920262628
n= 62 D(0,1,n)=  -60.1795279036
n= 63 D(0,1,n)=  17.333149174
n= 64 D(0,1,n)=  8.61710684702
n= 65 D(0,1,n)=  -13.5152052107
n= 66 D(0,1,n)=  -75.9971400403
n= 67 D(0,1,n)=  79.1446533655
n= 68 D(0,1,n)=  -40.395591324
n= 69 D(0,1,n)=  74.6882079259
n= 70 D(0,1,n)=  36.2992510022
n= 71 D(0,1,n)=  9.63428845963
n= 72 D(0,1,n)=  9.65417206271
n= 73 D(0,1,n)=  2.28070723377
n= 74 D(0,1,n)=  -14.2707059709
n= 75 D(0,1,n)=  -0.721137125105
n= 76 D(0,1,n)=  3.07238388196
n= 77 D(0,1,n)=  2.51268419915
v=  [7.5392763149334104e-05, 0.0004331826609066031, 0.00037459002017414789, -0.00083429245919239585, 0.00053175074637309874, -0.00018795046450236278, 0.00045675628195439457, 0.00020368872422106009, -0.00025465219305533053, 0.00012906053734316276, 2.7226152328094372e-05, -0.00061660209147782537, 0.00013308085363211071, -0.00101226034975775, 0.00076187296818790737, -0.00021123086987776023, 0.00031248692050196778, -0.00027928733675177894, 0.0012323020665627907, -0.0020121977101768104, 0.00265961162877808, -0.00074948544943566353, -0.0020343791282433498, -0.001899574716379266, -0.0016540315741159109, 0.00032733279458474327, 0.0014987273441953381, -0.00033213576797177103, -0.0033294938931822658, -2.4625301664054802e-05, -0.0015354434742844108, -0.00017323029074185561, -0.0012571064197070356, -0.0002214078097108776, -0.00043723926811532418, 0.00036055230373893557, 0.00025573276570166521, 0.0016066480802232859, -0.0020734909029537308, 0.00070725857948931569, 4.8159969497157858e-05, -4.9185147099987259e-05, -0.0019238795037349022, 0.0029873811706269053, 0.001642884046750312, -8.0027630619463656e-05, 5.9119247004470975e-05, -0.00049856708509786473, 0.00015152648952862372, 0.00030962558843506066, -0.00024392574455027992, 0.00010424820224284914, -0.00057948074866511531, 0.00033242481071460444, -0.00073054892549513466, 0.00090409877802724256, 0.00046525279019651861, 0.001947318131021291, -0.0016429923740728129, -0.003545877943334442, 0.00021023469207124299, 0.00060000296250417562, -9.466475989931551e-05, -0.0010141107523004625, -0.0002165512965650005, 0.001871968033860098, 0.00040301087672688849, -0.00079759977690417171, 8.634660969820157e-05, -0.00028007389552145575, 0.00020802398020297052, -0.0018171555858013807, 0.00018629306287135621, -0.00028039764135747054, -0.00047606269957870906, -0.00058668828887161318, -0.0018522531506121427, 0.00094280095148190123]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999812
Pold_max = 1.9999747
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9999747
den_err = 1.9998731
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999917
Pold_max = 1.9999812
den_err = 1.9999037
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999927
Pold_max = 1.9999917
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999958
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999927
Pold_max = 1.9999927
den_err = 1.9999958
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999772
Pold_max = 1.9999998
den_err = 0.39999915
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998171
Pold_max = 1.6628769
den_err = 0.31999326
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.5714930
Pold_max = 1.7292991
den_err = 0.25596259
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5325746
Pold_max = 1.5446775
den_err = 0.14571290
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5111018
Pold_max = 1.4548626
den_err = 0.11910180
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4964542
Pold_max = 1.3809625
den_err = 0.096314265
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4865204
Pold_max = 1.3233388
den_err = 0.077626246
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4798053
Pold_max = 1.3418278
den_err = 0.062465120
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4752927
Pold_max = 1.3549310
den_err = 0.050219185
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4722958
Pold_max = 1.3799058
den_err = 0.040349869
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4703485
Pold_max = 1.3989832
den_err = 0.032406185
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4691318
Pold_max = 1.4136457
den_err = 0.026017681
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4684251
Pold_max = 1.4249863
den_err = 0.020882792
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4680748
Pold_max = 1.4338154
den_err = 0.016757211
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4679726
Pold_max = 1.4407373
den_err = 0.013443579
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4680419
Pold_max = 1.4462048
den_err = 0.010782750
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4682279
Pold_max = 1.4505584
den_err = 0.0087050588
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4684915
Pold_max = 1.4540551
den_err = 0.0071012359
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4688046
Pold_max = 1.4568897
den_err = 0.0057995221
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4691470
Pold_max = 1.4592100
den_err = 0.0047423665
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4695042
Pold_max = 1.4611289
den_err = 0.0038831949
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4698661
Pold_max = 1.4627326
den_err = 0.0031999330
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4702253
Pold_max = 1.4640869
den_err = 0.0027415036
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4705769
Pold_max = 1.4652427
den_err = 0.0023495932
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4709173
Pold_max = 1.4662392
den_err = 0.0020144545
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4712446
Pold_max = 1.4671068
den_err = 0.0017277698
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4715571
Pold_max = 1.4678689
den_err = 0.0014824460
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4718544
Pold_max = 1.4685440
den_err = 0.0012724366
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4721360
Pold_max = 1.4691466
den_err = 0.0010925879
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4724020
Pold_max = 1.4696882
den_err = 0.00093850704
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4726528
Pold_max = 1.4701777
den_err = 0.00080644950
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4728887
Pold_max = 1.4706226
den_err = 0.00069322237
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4731104
Pold_max = 1.4710286
den_err = 0.00060449405
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4733183
Pold_max = 1.4714006
den_err = 0.00053643186
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4735133
Pold_max = 1.4717426
den_err = 0.00047676600
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4736959
Pold_max = 1.4720577
den_err = 0.00042437022
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4738668
Pold_max = 1.4723488
den_err = 0.00037827762
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4740266
Pold_max = 1.4726182
den_err = 0.00033765816
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4741761
Pold_max = 1.4728679
den_err = 0.00030844925
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4743158
Pold_max = 1.4730997
den_err = 0.00028143330
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4744464
Pold_max = 1.4733150
den_err = 0.00025649129
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4745684
Pold_max = 1.4735151
den_err = 0.00023353357
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4746823
Pold_max = 1.4737014
den_err = 0.00021245584
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4747886
Pold_max = 1.4738748
den_err = 0.00019314552
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4748879
Pold_max = 1.4740363
den_err = 0.00017548640
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4749806
Pold_max = 1.4741867
den_err = 0.00015936201
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4750671
Pold_max = 1.4743270
den_err = 0.00014465811
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4751478
Pold_max = 1.4744577
den_err = 0.00013126436
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4752232
Pold_max = 1.4745796
den_err = 0.00011907543
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4752935
Pold_max = 1.4746932
den_err = 0.00010799178
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4753591
Pold_max = 1.4747992
den_err = 9.8854327e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4754203
Pold_max = 1.4748981
den_err = 9.2203533e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4754774
Pold_max = 1.4749903
den_err = 8.6003942e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4755307
Pold_max = 1.4750763
den_err = 8.0223615e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4755804
Pold_max = 1.4751565
den_err = 7.4833231e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4756267
Pold_max = 1.4752313
den_err = 6.9805790e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4756700
Pold_max = 1.4753011
den_err = 6.5116363e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4757103
Pold_max = 1.4753663
den_err = 6.0741881e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4757479
Pold_max = 1.4754270
den_err = 5.6660961e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4757830
Pold_max = 1.4754837
den_err = 5.2853751e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4758158
Pold_max = 1.4755365
den_err = 4.9301801e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4758463
Pold_max = 1.4755858
den_err = 4.5987946e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4758748
Pold_max = 1.4756318
den_err = 4.2896207e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4759013
Pold_max = 1.4756747
den_err = 4.0011694e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4759261
Pold_max = 1.4757147
den_err = 3.7320534e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4759492
Pold_max = 1.4757520
den_err = 3.4809788e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4759707
Pold_max = 1.4757868
den_err = 3.2467391e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4759908
Pold_max = 1.4758193
den_err = 3.0282087e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4760095
Pold_max = 1.4758496
den_err = 2.8243374e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4760270
Pold_max = 1.4758778
den_err = 2.6341453e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4760433
Pold_max = 1.4759042
den_err = 2.4567178e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4760585
Pold_max = 1.4759288
den_err = 2.2912015e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4760727
Pold_max = 1.4759517
den_err = 2.1367998e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4760859
Pold_max = 1.4759730
den_err = 1.9927691e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4760982
Pold_max = 1.4759930
den_err = 1.8584157e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4761097
Pold_max = 1.4760115
den_err = 1.7330917e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4761204
Pold_max = 1.4760289
den_err = 1.6161927e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4761304
Pold_max = 1.4760450
den_err = 1.5071544e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4761397
Pold_max = 1.4760601
den_err = 1.4054504e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4761484
Pold_max = 1.4760742
den_err = 1.3105890e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4761565
Pold_max = 1.4760873
den_err = 1.2221117e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4761640
Pold_max = 1.4760995
den_err = 1.1395904e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4761711
Pold_max = 1.4761109
den_err = 1.0626255e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4761776
Pold_max = 1.4761215
den_err = 9.9084432e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.9740000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7600000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.27524
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.56322
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  16.38
actual force: n=  0 MOL[i].f[n]=  0.0914354854299
all forces: n= 

s=  0 force(s,n)=  (0.0914354854299-0j)
s=  1 force(s,n)=  (0.0837940237917-0j)
actual force: n=  1 MOL[i].f[n]=  0.0844493556718
all forces: n= 

s=  0 force(s,n)=  (0.0844493556718-0j)
s=  1 force(s,n)=  (0.0824035582232-0j)
actual force: n=  2 MOL[i].f[n]=  0.0681627442783
all forces: n= 

s=  0 force(s,n)=  (0.0681627442783-0j)
s=  1 force(s,n)=  (0.0745745429786-0j)
actual force: n=  3 MOL[i].f[n]=  0.0319336822243
all forces: n= 

s=  0 force(s,n)=  (0.0319336822243-0j)
s=  1 force(s,n)=  (0.105233339545-0j)
actual force: n=  4 MOL[i].f[n]=  0.0051335970109
all forces: n= 

s=  0 force(s,n)=  (0.0051335970109-0j)
s=  1 force(s,n)=  (0.0546417654947-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0173217962625
all forces: n= 

s=  0 force(s,n)=  (-0.0173217962625-0j)
s=  1 force(s,n)=  (0.00354954499549-0j)
actual force: n=  6 MOL[i].f[n]=  0.108713514506
all forces: n= 

s=  0 force(s,n)=  (0.108713514506-0j)
s=  1 force(s,n)=  (-0.00948975546244-0j)
actual force: n=  7 MOL[i].f[n]=  0.0499194102939
all forces: n= 

s=  0 force(s,n)=  (0.0499194102939-0j)
s=  1 force(s,n)=  (0.00160855831422-0j)
actual force: n=  8 MOL[i].f[n]=  0.0257064179625
all forces: n= 

s=  0 force(s,n)=  (0.0257064179625-0j)
s=  1 force(s,n)=  (0.0169903217523-0j)
actual force: n=  9 MOL[i].f[n]=  -0.129885755628
all forces: n= 

s=  0 force(s,n)=  (-0.129885755628-0j)
s=  1 force(s,n)=  (-0.127536508424-0j)
actual force: n=  10 MOL[i].f[n]=  -0.106675790292
all forces: n= 

s=  0 force(s,n)=  (-0.106675790292-0j)
s=  1 force(s,n)=  (-0.102245174771-0j)
actual force: n=  11 MOL[i].f[n]=  0.00339740384119
all forces: n= 

s=  0 force(s,n)=  (0.00339740384119-0j)
s=  1 force(s,n)=  (0.0217443599535-0j)
actual force: n=  12 MOL[i].f[n]=  0.227416970712
all forces: n= 

s=  0 force(s,n)=  (0.227416970712-0j)
s=  1 force(s,n)=  (0.18107777219-0j)
actual force: n=  13 MOL[i].f[n]=  0.10506721301
all forces: n= 

s=  0 force(s,n)=  (0.10506721301-0j)
s=  1 force(s,n)=  (0.065412667838-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0593360383396
all forces: n= 

s=  0 force(s,n)=  (-0.0593360383396-0j)
s=  1 force(s,n)=  (-0.0764807873147-0j)
actual force: n=  15 MOL[i].f[n]=  -0.168750416722
all forces: n= 

s=  0 force(s,n)=  (-0.168750416722-0j)
s=  1 force(s,n)=  (-0.113642281889-0j)
actual force: n=  16 MOL[i].f[n]=  -0.125616114106
all forces: n= 

s=  0 force(s,n)=  (-0.125616114106-0j)
s=  1 force(s,n)=  (-0.0985074750784-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0732836405497
all forces: n= 

s=  0 force(s,n)=  (-0.0732836405497-0j)
s=  1 force(s,n)=  (-0.075568298979-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0745778314219
all forces: n= 

s=  0 force(s,n)=  (-0.0745778314219-0j)
s=  1 force(s,n)=  (-0.0742644043183-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0313627528007
all forces: n= 

s=  0 force(s,n)=  (-0.0313627528007-0j)
s=  1 force(s,n)=  (-0.0302755032213-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00509439460232
all forces: n= 

s=  0 force(s,n)=  (-0.00509439460232-0j)
s=  1 force(s,n)=  (-0.00419148950364-0j)
actual force: n=  21 MOL[i].f[n]=  0.00686177749541
all forces: n= 

s=  0 force(s,n)=  (0.00686177749541-0j)
s=  1 force(s,n)=  (0.00667051511813-0j)
actual force: n=  22 MOL[i].f[n]=  -0.00671531967129
all forces: n= 

s=  0 force(s,n)=  (-0.00671531967129-0j)
s=  1 force(s,n)=  (-0.00901351058548-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0277638164272
all forces: n= 

s=  0 force(s,n)=  (-0.0277638164272-0j)
s=  1 force(s,n)=  (-0.0254357220396-0j)
actual force: n=  24 MOL[i].f[n]=  0.0210129328062
all forces: n= 

s=  0 force(s,n)=  (0.0210129328062-0j)
s=  1 force(s,n)=  (0.0212967015581-0j)
actual force: n=  25 MOL[i].f[n]=  0.0288713538352
all forces: n= 

s=  0 force(s,n)=  (0.0288713538352-0j)
s=  1 force(s,n)=  (0.0287552810481-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0250861142544
all forces: n= 

s=  0 force(s,n)=  (-0.0250861142544-0j)
s=  1 force(s,n)=  (-0.0233510754374-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0186156632445
all forces: n= 

s=  0 force(s,n)=  (-0.0186156632445-0j)
s=  1 force(s,n)=  (-0.0192664815714-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0137635233734
all forces: n= 

s=  0 force(s,n)=  (-0.0137635233734-0j)
s=  1 force(s,n)=  (-0.0121481888374-0j)
actual force: n=  29 MOL[i].f[n]=  0.0103887639979
all forces: n= 

s=  0 force(s,n)=  (0.0103887639979-0j)
s=  1 force(s,n)=  (0.00925386256836-0j)
actual force: n=  30 MOL[i].f[n]=  0.011427492241
all forces: n= 

s=  0 force(s,n)=  (0.011427492241-0j)
s=  1 force(s,n)=  (0.0116049975284-0j)
actual force: n=  31 MOL[i].f[n]=  0.00840382921841
all forces: n= 

s=  0 force(s,n)=  (0.00840382921841-0j)
s=  1 force(s,n)=  (0.00859946041391-0j)
actual force: n=  32 MOL[i].f[n]=  0.015777700792
all forces: n= 

s=  0 force(s,n)=  (0.015777700792-0j)
s=  1 force(s,n)=  (0.0149529869986-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0652767893384
all forces: n= 

s=  0 force(s,n)=  (-0.0652767893384-0j)
s=  1 force(s,n)=  (0.0297415390373-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0655626588702
all forces: n= 

s=  0 force(s,n)=  (-0.0655626588702-0j)
s=  1 force(s,n)=  (-0.0601649702684-0j)
actual force: n=  35 MOL[i].f[n]=  0.1058963185
all forces: n= 

s=  0 force(s,n)=  (0.1058963185-0j)
s=  1 force(s,n)=  (0.171787755786-0j)
actual force: n=  36 MOL[i].f[n]=  -0.031737805387
all forces: n= 

s=  0 force(s,n)=  (-0.031737805387-0j)
s=  1 force(s,n)=  (-0.0417478093147-0j)
actual force: n=  37 MOL[i].f[n]=  0.0368834439226
all forces: n= 

s=  0 force(s,n)=  (0.0368834439226-0j)
s=  1 force(s,n)=  (0.0371530839502-0j)
actual force: n=  38 MOL[i].f[n]=  0.00990852669006
all forces: n= 

s=  0 force(s,n)=  (0.00990852669006-0j)
s=  1 force(s,n)=  (0.0100694052661-0j)
actual force: n=  39 MOL[i].f[n]=  -0.00632076694481
all forces: n= 

s=  0 force(s,n)=  (-0.00632076694481-0j)
s=  1 force(s,n)=  (-0.0998277721606-0j)
actual force: n=  40 MOL[i].f[n]=  0.116985472363
all forces: n= 

s=  0 force(s,n)=  (0.116985472363-0j)
s=  1 force(s,n)=  (0.0995064562788-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0878706990515
all forces: n= 

s=  0 force(s,n)=  (-0.0878706990515-0j)
s=  1 force(s,n)=  (-0.172791620653-0j)
actual force: n=  42 MOL[i].f[n]=  0.0580116170448
all forces: n= 

s=  0 force(s,n)=  (0.0580116170448-0j)
s=  1 force(s,n)=  (0.07322567251-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0893636660991
all forces: n= 

s=  0 force(s,n)=  (-0.0893636660991-0j)
s=  1 force(s,n)=  (-0.0826421079662-0j)
actual force: n=  44 MOL[i].f[n]=  -0.011434009793
all forces: n= 

s=  0 force(s,n)=  (-0.011434009793-0j)
s=  1 force(s,n)=  (-0.00547907337673-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0311365758229
all forces: n= 

s=  0 force(s,n)=  (-0.0311365758229-0j)
s=  1 force(s,n)=  (0.00920774378954-0j)
actual force: n=  46 MOL[i].f[n]=  0.0561837465655
all forces: n= 

s=  0 force(s,n)=  (0.0561837465655-0j)
s=  1 force(s,n)=  (0.066040529291-0j)
actual force: n=  47 MOL[i].f[n]=  0.124657369992
all forces: n= 

s=  0 force(s,n)=  (0.124657369992-0j)
s=  1 force(s,n)=  (0.116347982044-0j)
actual force: n=  48 MOL[i].f[n]=  0.151157456155
all forces: n= 

s=  0 force(s,n)=  (0.151157456155-0j)
s=  1 force(s,n)=  (0.128920232604-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0173650172411
all forces: n= 

s=  0 force(s,n)=  (-0.0173650172411-0j)
s=  1 force(s,n)=  (-0.00758605320421-0j)
actual force: n=  50 MOL[i].f[n]=  0.0319769707177
all forces: n= 

s=  0 force(s,n)=  (0.0319769707177-0j)
s=  1 force(s,n)=  (0.0337250603355-0j)
actual force: n=  51 MOL[i].f[n]=  0.00897184608387
all forces: n= 

s=  0 force(s,n)=  (0.00897184608387-0j)
s=  1 force(s,n)=  (0.00566190896516-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0142658946501
all forces: n= 

s=  0 force(s,n)=  (-0.0142658946501-0j)
s=  1 force(s,n)=  (-0.0144454866324-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0643185844554
all forces: n= 

s=  0 force(s,n)=  (-0.0643185844554-0j)
s=  1 force(s,n)=  (-0.0515596433816-0j)
actual force: n=  54 MOL[i].f[n]=  -0.176577873184
all forces: n= 

s=  0 force(s,n)=  (-0.176577873184-0j)
s=  1 force(s,n)=  (-0.1668633991-0j)
actual force: n=  55 MOL[i].f[n]=  0.00971741817045
all forces: n= 

s=  0 force(s,n)=  (0.00971741817045-0j)
s=  1 force(s,n)=  (0.0050666644856-0j)
actual force: n=  56 MOL[i].f[n]=  0.0694179577761
all forces: n= 

s=  0 force(s,n)=  (0.0694179577761-0j)
s=  1 force(s,n)=  (0.053443517186-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0286105214035
all forces: n= 

s=  0 force(s,n)=  (-0.0286105214035-0j)
s=  1 force(s,n)=  (-0.027547787792-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0114664237936
all forces: n= 

s=  0 force(s,n)=  (-0.0114664237936-0j)
s=  1 force(s,n)=  (-0.0134415929589-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0849717438242
all forces: n= 

s=  0 force(s,n)=  (-0.0849717438242-0j)
s=  1 force(s,n)=  (-0.0855807143467-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0804297526397
all forces: n= 

s=  0 force(s,n)=  (-0.0804297526397-0j)
s=  1 force(s,n)=  (-0.0700000132753-0j)
actual force: n=  61 MOL[i].f[n]=  0.0685997097643
all forces: n= 

s=  0 force(s,n)=  (0.0685997097643-0j)
s=  1 force(s,n)=  (0.060646052722-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0143380761359
all forces: n= 

s=  0 force(s,n)=  (-0.0143380761359-0j)
s=  1 force(s,n)=  (-0.0121792349637-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0931589000384
all forces: n= 

s=  0 force(s,n)=  (-0.0931589000384-0j)
s=  1 force(s,n)=  (-0.0946789271573-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0541138863384
all forces: n= 

s=  0 force(s,n)=  (-0.0541138863384-0j)
s=  1 force(s,n)=  (-0.0514450525788-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0187257365884
all forces: n= 

s=  0 force(s,n)=  (-0.0187257365884-0j)
s=  1 force(s,n)=  (-0.0186178334655-0j)
actual force: n=  66 MOL[i].f[n]=  0.124896432423
all forces: n= 

s=  0 force(s,n)=  (0.124896432423-0j)
s=  1 force(s,n)=  (0.122981422778-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0379116190424
all forces: n= 

s=  0 force(s,n)=  (-0.0379116190424-0j)
s=  1 force(s,n)=  (-0.0323237682345-0j)
actual force: n=  68 MOL[i].f[n]=  0.0519602989396
all forces: n= 

s=  0 force(s,n)=  (0.0519602989396-0j)
s=  1 force(s,n)=  (0.0528013283492-0j)
actual force: n=  69 MOL[i].f[n]=  0.0712903071506
all forces: n= 

s=  0 force(s,n)=  (0.0712903071506-0j)
s=  1 force(s,n)=  (0.0726088877451-0j)
actual force: n=  70 MOL[i].f[n]=  0.0199858726399
all forces: n= 

s=  0 force(s,n)=  (0.0199858726399-0j)
s=  1 force(s,n)=  (0.016808386356-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0125159132974
all forces: n= 

s=  0 force(s,n)=  (-0.0125159132974-0j)
s=  1 force(s,n)=  (-0.0118249918946-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00465880152103
all forces: n= 

s=  0 force(s,n)=  (-0.00465880152103-0j)
s=  1 force(s,n)=  (-0.00487466355472-0j)
actual force: n=  73 MOL[i].f[n]=  0.00375508037539
all forces: n= 

s=  0 force(s,n)=  (0.00375508037539-0j)
s=  1 force(s,n)=  (0.00323366657134-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0197934827088
all forces: n= 

s=  0 force(s,n)=  (-0.0197934827088-0j)
s=  1 force(s,n)=  (-0.0198894489864-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00339206097689
all forces: n= 

s=  0 force(s,n)=  (-0.00339206097689-0j)
s=  1 force(s,n)=  (-0.00228495314069-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0197728365626
all forces: n= 

s=  0 force(s,n)=  (-0.0197728365626-0j)
s=  1 force(s,n)=  (-0.0156372466503-0j)
actual force: n=  77 MOL[i].f[n]=  0.00460357280301
all forces: n= 

s=  0 force(s,n)=  (0.00460357280301-0j)
s=  1 force(s,n)=  (0.00370926612921-0j)
half  4.72464663975 -18.2662872669 0.0319336822243 -113.536555486
end  4.72464663975 -17.9469504446 0.0319336822243 0.186912677283
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.72464663975 -17.9469504446 0.0319336822243
n= 0 D(0,1,n)=  1.18462429071
n= 1 D(0,1,n)=  6.68364353504
n= 2 D(0,1,n)=  -5.42230093524
n= 3 D(0,1,n)=  -6.60643689714
n= 4 D(0,1,n)=  -11.5260933317
n= 5 D(0,1,n)=  -12.7617658596
n= 6 D(0,1,n)=  11.7736809798
n= 7 D(0,1,n)=  -1.10210631494
n= 8 D(0,1,n)=  -11.5857709881
n= 9 D(0,1,n)=  7.02058210049
n= 10 D(0,1,n)=  6.94041131345
n= 11 D(0,1,n)=  5.09731450412
n= 12 D(0,1,n)=  -2.06443801389
n= 13 D(0,1,n)=  -21.5133278947
n= 14 D(0,1,n)=  -10.6652577575
n= 15 D(0,1,n)=  -8.68906999597
n= 16 D(0,1,n)=  1.84683430187
n= 17 D(0,1,n)=  21.2115029531
n= 18 D(0,1,n)=  -0.037888787744
n= 19 D(0,1,n)=  -0.861793649712
n= 20 D(0,1,n)=  -3.54258716638
n= 21 D(0,1,n)=  6.10012806824
n= 22 D(0,1,n)=  12.3065287875
n= 23 D(0,1,n)=  16.5366762026
n= 24 D(0,1,n)=  -1.69805986003
n= 25 D(0,1,n)=  4.98902400321
n= 26 D(0,1,n)=  -0.297006982877
n= 27 D(0,1,n)=  -1.10136706103
n= 28 D(0,1,n)=  0.301882167937
n= 29 D(0,1,n)=  0.593911959662
n= 30 D(0,1,n)=  0.140233535546
n= 31 D(0,1,n)=  -2.75660254875
n= 32 D(0,1,n)=  -2.55662376806
n= 33 D(0,1,n)=  -2.33270671345
n= 34 D(0,1,n)=  8.39416846622
n= 35 D(0,1,n)=  -17.4395629791
n= 36 D(0,1,n)=  -6.55036858028
n= 37 D(0,1,n)=  6.69015787059
n= 38 D(0,1,n)=  -0.575332805124
n= 39 D(0,1,n)=  28.0338472874
n= 40 D(0,1,n)=  -12.4152860406
n= 41 D(0,1,n)=  36.7372004616
n= 42 D(0,1,n)=  1.01286862044
n= 43 D(0,1,n)=  0.433865649322
n= 44 D(0,1,n)=  0.274458004624
n= 45 D(0,1,n)=  -14.0254533685
n= 46 D(0,1,n)=  1.74959526025
n= 47 D(0,1,n)=  -15.988133444
n= 48 D(0,1,n)=  -7.20547648346
n= 49 D(0,1,n)=  4.79365304855
n= 50 D(0,1,n)=  7.8741921117
n= 51 D(0,1,n)=  12.4871726016
n= 52 D(0,1,n)=  0.797215055381
n= 53 D(0,1,n)=  8.71204964566
n= 54 D(0,1,n)=  1.71368288324
n= 55 D(0,1,n)=  -26.9146167751
n= 56 D(0,1,n)=  9.88534986139
n= 57 D(0,1,n)=  -2.51315115391
n= 58 D(0,1,n)=  -8.85306348155
n= 59 D(0,1,n)=  -9.05644646923
n= 60 D(0,1,n)=  -31.1532984574
n= 61 D(0,1,n)=  -8.90326854223
n= 62 D(0,1,n)=  -10.805226578
n= 63 D(0,1,n)=  4.65870142528
n= 64 D(0,1,n)=  3.42223202249
n= 65 D(0,1,n)=  0.861909346356
n= 66 D(0,1,n)=  -17.8028386526
n= 67 D(0,1,n)=  23.5477423427
n= 68 D(0,1,n)=  -8.78973898095
n= 69 D(0,1,n)=  25.1617469492
n= 70 D(0,1,n)=  10.5090551065
n= 71 D(0,1,n)=  3.4392564983
n= 72 D(0,1,n)=  2.72728305344
n= 73 D(0,1,n)=  0.461287580647
n= 74 D(0,1,n)=  -2.57468040552
n= 75 D(0,1,n)=  -0.233997769985
n= 76 D(0,1,n)=  0.978862067608
n= 77 D(0,1,n)=  0.83661357062
v=  [0.0001589170556146465, 0.00051032527844158701, 0.00043685517862517085, -0.0008051217471755106, 0.00053644017363563127, -0.00020377354205540073, 0.00055606367161649037, 0.00024928900080384709, -0.00023116994913172168, 1.0412773959673695e-05, -7.0219821359416624e-05, -0.00061349863825372469, 0.00034082122362124164, -0.00091628377581967374, 0.00070767081027609446, -0.00036538064109214422, 0.00019773938016129513, -0.0003462303206208955, 0.00042051761770250842, -0.0023535832735759256, 0.0026041588187985646, -0.00067479456400620973, -0.0021074758109215917, -0.0022017856279450739, -0.0014253044610881014, 0.00064159932143419422, 0.0012256633914656239, -0.00053476844901088037, -0.0034793107224332337, 8.8457056666596962e-05, -0.0014110544928159483, -8.1754074012115017e-05, -0.0010853651408641259, -0.00027253982666739288, -0.00048859520977609166, 0.0004435020383697738, -8.9735269006101771e-05, 0.0020081267183906445, -0.0019656359583307887, 0.00070230745419844307, 0.00013979595860046589, -0.00011801521854532221, -0.0012924193543537332, 0.0020146519688087135, 0.0015184241213131769, -0.00010847020357868246, 0.0001104418561410611, -0.00038469533628800027, 0.00028960548059948378, 0.00029376302947457052, -0.00021471548945264118, 0.00011244378509276933, -0.00059251232772257435, 0.00027367120719017969, -0.00089184890496600273, 0.00091297542447867899, 0.00052866455839984815, 0.0016358907818164081, -0.0017678051279730808, -0.0044708007912350727, 0.0001367638929520042, 0.00066266727925660116, -0.00010776227514661524, -0.0020281513174690269, -0.00080558439875274505, 0.0016681371974558213, 0.00051710100377702433, -0.00083223120191208764, 0.00013381119289376729, 0.00049592564208853721, 0.00042557147785287947, -0.001953392099848697, 0.0001355817113477818, -0.00023952335211036463, -0.00069151602056510754, -0.00062361108882605875, -0.0020674817369804106, 0.0009929111348893657]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999738
Pold_max = 1.9998769
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9998769
den_err = 1.9996208
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999903
Pold_max = 1.9999738
den_err = 1.9999086
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999927
Pold_max = 1.9999903
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999935
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999927
Pold_max = 1.9999927
den_err = 1.9999935
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999771
Pold_max = 1.9999997
den_err = 0.39999870
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999091
Pold_max = 1.6006778
den_err = 0.31999394
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9291677
Pold_max = 1.5849905
den_err = 0.25598156
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5283880
Pold_max = 1.5128080
den_err = 0.19002448
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5024249
Pold_max = 1.4603502
den_err = 0.13680258
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4852036
Pold_max = 1.3964551
den_err = 0.11085014
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4737411
Pold_max = 1.3421113
den_err = 0.089340399
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4660866
Pold_max = 1.3518671
den_err = 0.071854769
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4609806
Pold_max = 1.3618773
den_err = 0.057736278
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4576023
Pold_max = 1.3711645
den_err = 0.046369964
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4554085
Pold_max = 1.3891277
den_err = 0.037232676
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4540340
Pold_max = 1.4028226
den_err = 0.029893087
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4532292
Pold_max = 1.4133398
den_err = 0.024000148
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4528214
Pold_max = 1.4214787
den_err = 0.019269922
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4526899
Pold_max = 1.4278288
den_err = 0.015473506
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4527490
Pold_max = 1.4328273
den_err = 0.012426716
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4529380
Pold_max = 1.4367998
den_err = 0.010188974
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4532133
Pold_max = 1.4399896
den_err = 0.0084461136
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4535438
Pold_max = 1.4425793
den_err = 0.0070218644
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4539070
Pold_max = 1.4447061
den_err = 0.0058558610
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4542869
Pold_max = 1.4464737
den_err = 0.0048993500
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4546720
Pold_max = 1.4479603
den_err = 0.0041129592
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4550542
Pold_max = 1.4492256
den_err = 0.0034648850
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4554280
Pold_max = 1.4503149
den_err = 0.0029294262
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4557897
Pold_max = 1.4512628
den_err = 0.0024857998
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4561366
Pold_max = 1.4520958
den_err = 0.0021171870
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4564674
Pold_max = 1.4528346
den_err = 0.0018099647
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4567813
Pold_max = 1.4534950
den_err = 0.0015530866
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4570780
Pold_max = 1.4540895
den_err = 0.0013375856
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4573575
Pold_max = 1.4546279
den_err = 0.0011561724
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4576203
Pold_max = 1.4551179
den_err = 0.0010029137
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4578668
Pold_max = 1.4555658
den_err = 0.00087297158
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4580976
Pold_max = 1.4559767
den_err = 0.00076239508
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4583136
Pold_max = 1.4563547
den_err = 0.00066795113
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4585153
Pold_max = 1.4567033
den_err = 0.00058698886
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4587036
Pold_max = 1.4570254
den_err = 0.00051733000
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4588793
Pold_max = 1.4573233
den_err = 0.00045718041
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4590431
Pold_max = 1.4575994
den_err = 0.00040505863
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4591957
Pold_max = 1.4578554
den_err = 0.00035973813
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4593379
Pold_max = 1.4580929
den_err = 0.00032020057
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4594702
Pold_max = 1.4583135
den_err = 0.00028559798
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4595934
Pold_max = 1.4585184
den_err = 0.00025522202
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4597080
Pold_max = 1.4587087
den_err = 0.00022847915
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4598147
Pold_max = 1.4588857
den_err = 0.00020487030
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4599139
Pold_max = 1.4590501
den_err = 0.00018397443
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4600061
Pold_max = 1.4592030
den_err = 0.00016543508
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4600919
Pold_max = 1.4593452
den_err = 0.00014894939
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4601717
Pold_max = 1.4594774
den_err = 0.00013425912
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4602459
Pold_max = 1.4596003
den_err = 0.00012114329
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4603149
Pold_max = 1.4597146
den_err = 0.00010941213
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4603790
Pold_max = 1.4598208
den_err = 9.8902068e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4604386
Pold_max = 1.4599197
den_err = 9.1871890e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4604940
Pold_max = 1.4600115
den_err = 8.5420076e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4605456
Pold_max = 1.4600969
den_err = 7.9419149e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4605934
Pold_max = 1.4601764
den_err = 7.3837668e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4606379
Pold_max = 1.4602502
den_err = 6.8646452e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4606793
Pold_max = 1.4603189
den_err = 6.3818384e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4607178
Pold_max = 1.4603827
den_err = 5.9328247e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4607535
Pold_max = 1.4604420
den_err = 5.5152575e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4607867
Pold_max = 1.4604972
den_err = 5.1269525e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4608176
Pold_max = 1.4605484
den_err = 4.7658759e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4608463
Pold_max = 1.4605961
den_err = 4.4301335e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4608729
Pold_max = 1.4606404
den_err = 4.1179614e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4608977
Pold_max = 1.4606816
den_err = 3.8277170e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4609208
Pold_max = 1.4607198
den_err = 3.5578705e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4609422
Pold_max = 1.4607554
den_err = 3.3069975e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4609621
Pold_max = 1.4607885
den_err = 3.0737717e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4609806
Pold_max = 1.4608192
den_err = 2.8569584e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4609977
Pold_max = 1.4608478
den_err = 2.6554083e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4610137
Pold_max = 1.4608743
den_err = 2.4680518e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4610286
Pold_max = 1.4608990
den_err = 2.2938933e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4610424
Pold_max = 1.4609220
den_err = 2.1320066e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4610552
Pold_max = 1.4609433
den_err = 1.9815299e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4610671
Pold_max = 1.4609631
den_err = 1.8416613e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4610782
Pold_max = 1.4609815
den_err = 1.7116550e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4610885
Pold_max = 1.4609986
den_err = 1.5908173e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4610980
Pold_max = 1.4610145
den_err = 1.4785030e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4611069
Pold_max = 1.4610293
den_err = 1.3741121e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4611152
Pold_max = 1.4610431
den_err = 1.2770865e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4611229
Pold_max = 1.4610558
den_err = 1.1869076e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4611300
Pold_max = 1.4610677
den_err = 1.1030927e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4611366
Pold_max = 1.4610787
den_err = 1.0251934e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4611428
Pold_max = 1.4610890
den_err = 9.5279259e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 7.0050000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Derivative couplings computations for all atoms, time = 3.7600000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.21646
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3540000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.50811
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3220000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.441
actual force: n=  0 MOL[i].f[n]=  0.0794907732897
all forces: n= 

s=  0 force(s,n)=  (0.0794907732897-0j)
s=  1 force(s,n)=  (0.0699114673865-0j)
actual force: n=  1 MOL[i].f[n]=  0.0627229751342
all forces: n= 

s=  0 force(s,n)=  (0.0627229751342-0j)
s=  1 force(s,n)=  (0.0643008820281-0j)
actual force: n=  2 MOL[i].f[n]=  0.0476175172203
all forces: n= 

s=  0 force(s,n)=  (0.0476175172203-0j)
s=  1 force(s,n)=  (0.063247051772-0j)
actual force: n=  3 MOL[i].f[n]=  0.0482528834003
all forces: n= 

s=  0 force(s,n)=  (0.0482528834003-0j)
s=  1 force(s,n)=  (0.127428704455-0j)
actual force: n=  4 MOL[i].f[n]=  -0.00816186738014
all forces: n= 

s=  0 force(s,n)=  (-0.00816186738014-0j)
s=  1 force(s,n)=  (0.0447032701046-0j)
actual force: n=  5 MOL[i].f[n]=  -0.04956433795
all forces: n= 

s=  0 force(s,n)=  (-0.04956433795-0j)
s=  1 force(s,n)=  (-0.0333515217113-0j)
actual force: n=  6 MOL[i].f[n]=  0.0691906253469
all forces: n= 

s=  0 force(s,n)=  (0.0691906253469-0j)
s=  1 force(s,n)=  (-0.0524688356867-0j)
actual force: n=  7 MOL[i].f[n]=  0.0329528781417
all forces: n= 

s=  0 force(s,n)=  (0.0329528781417-0j)
s=  1 force(s,n)=  (-0.0164649300314-0j)
actual force: n=  8 MOL[i].f[n]=  0.0331987140415
all forces: n= 

s=  0 force(s,n)=  (0.0331987140415-0j)
s=  1 force(s,n)=  (0.0275061422198-0j)
actual force: n=  9 MOL[i].f[n]=  -0.148420853305
all forces: n= 

s=  0 force(s,n)=  (-0.148420853305-0j)
s=  1 force(s,n)=  (-0.144290494691-0j)
actual force: n=  10 MOL[i].f[n]=  -0.102133479733
all forces: n= 

s=  0 force(s,n)=  (-0.102133479733-0j)
s=  1 force(s,n)=  (-0.100601385036-0j)
actual force: n=  11 MOL[i].f[n]=  0.0329298803008
all forces: n= 

s=  0 force(s,n)=  (0.0329298803008-0j)
s=  1 force(s,n)=  (0.0458644957849-0j)
actual force: n=  12 MOL[i].f[n]=  0.230397978377
all forces: n= 

s=  0 force(s,n)=  (0.230397978377-0j)
s=  1 force(s,n)=  (0.181028040034-0j)
actual force: n=  13 MOL[i].f[n]=  0.0894956417518
all forces: n= 

s=  0 force(s,n)=  (0.0894956417518-0j)
s=  1 force(s,n)=  (0.0483041341607-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0975653979523
all forces: n= 

s=  0 force(s,n)=  (-0.0975653979523-0j)
s=  1 force(s,n)=  (-0.110591776479-0j)
actual force: n=  15 MOL[i].f[n]=  -0.160760453988
all forces: n= 

s=  0 force(s,n)=  (-0.160760453988-0j)
s=  1 force(s,n)=  (-0.105371383799-0j)
actual force: n=  16 MOL[i].f[n]=  -0.114395252252
all forces: n= 

s=  0 force(s,n)=  (-0.114395252252-0j)
s=  1 force(s,n)=  (-0.0888739780052-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0529490150307
all forces: n= 

s=  0 force(s,n)=  (-0.0529490150307-0j)
s=  1 force(s,n)=  (-0.0610291854127-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0691663681921
all forces: n= 

s=  0 force(s,n)=  (-0.0691663681921-0j)
s=  1 force(s,n)=  (-0.0687103910461-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0245552610296
all forces: n= 

s=  0 force(s,n)=  (-0.0245552610296-0j)
s=  1 force(s,n)=  (-0.0236330602375-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00802106890121
all forces: n= 

s=  0 force(s,n)=  (-0.00802106890121-0j)
s=  1 force(s,n)=  (-0.00686719422283-0j)
actual force: n=  21 MOL[i].f[n]=  0.0132679457044
all forces: n= 

s=  0 force(s,n)=  (0.0132679457044-0j)
s=  1 force(s,n)=  (0.0135665953868-0j)
actual force: n=  22 MOL[i].f[n]=  0.0174335335824
all forces: n= 

s=  0 force(s,n)=  (0.0174335335824-0j)
s=  1 force(s,n)=  (0.0143791866087-0j)
actual force: n=  23 MOL[i].f[n]=  0.0102202496058
all forces: n= 

s=  0 force(s,n)=  (0.0102202496058-0j)
s=  1 force(s,n)=  (0.0129783061833-0j)
actual force: n=  24 MOL[i].f[n]=  0.0314322402893
all forces: n= 

s=  0 force(s,n)=  (0.0314322402893-0j)
s=  1 force(s,n)=  (0.0315664450652-0j)
actual force: n=  25 MOL[i].f[n]=  0.0342834884463
all forces: n= 

s=  0 force(s,n)=  (0.0342834884463-0j)
s=  1 force(s,n)=  (0.0341884635235-0j)
actual force: n=  26 MOL[i].f[n]=  -0.029344990071
all forces: n= 

s=  0 force(s,n)=  (-0.029344990071-0j)
s=  1 force(s,n)=  (-0.0278351738406-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0156030597202
all forces: n= 

s=  0 force(s,n)=  (-0.0156030597202-0j)
s=  1 force(s,n)=  (-0.0161677405033-0j)
actual force: n=  28 MOL[i].f[n]=  0.00215817564545
all forces: n= 

s=  0 force(s,n)=  (0.00215817564545-0j)
s=  1 force(s,n)=  (0.00339474412563-0j)
actual force: n=  29 MOL[i].f[n]=  0.032573571622
all forces: n= 

s=  0 force(s,n)=  (0.032573571622-0j)
s=  1 force(s,n)=  (0.0315021473633-0j)
actual force: n=  30 MOL[i].f[n]=  0.0123290110637
all forces: n= 

s=  0 force(s,n)=  (0.0123290110637-0j)
s=  1 force(s,n)=  (0.0122153575827-0j)
actual force: n=  31 MOL[i].f[n]=  0.00882018162355
all forces: n= 

s=  0 force(s,n)=  (0.00882018162355-0j)
s=  1 force(s,n)=  (0.00953207910253-0j)
actual force: n=  32 MOL[i].f[n]=  0.0178858591895
all forces: n= 

s=  0 force(s,n)=  (0.0178858591895-0j)
s=  1 force(s,n)=  (0.016703223112-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0726249788179
all forces: n= 

s=  0 force(s,n)=  (-0.0726249788179-0j)
s=  1 force(s,n)=  (0.0262462383427-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0393067475305
all forces: n= 

s=  0 force(s,n)=  (-0.0393067475305-0j)
s=  1 force(s,n)=  (-0.0322889651333-0j)
actual force: n=  35 MOL[i].f[n]=  0.0699256134254
all forces: n= 

s=  0 force(s,n)=  (0.0699256134254-0j)
s=  1 force(s,n)=  (0.137636096047-0j)
actual force: n=  36 MOL[i].f[n]=  -0.00720955154507
all forces: n= 

s=  0 force(s,n)=  (-0.00720955154507-0j)
s=  1 force(s,n)=  (-0.0183758374865-0j)
actual force: n=  37 MOL[i].f[n]=  0.00870874699567
all forces: n= 

s=  0 force(s,n)=  (0.00870874699567-0j)
s=  1 force(s,n)=  (0.00921160288781-0j)
actual force: n=  38 MOL[i].f[n]=  0.0154404201239
all forces: n= 

s=  0 force(s,n)=  (0.0154404201239-0j)
s=  1 force(s,n)=  (0.0159942097872-0j)
actual force: n=  39 MOL[i].f[n]=  -0.040937322918
all forces: n= 

s=  0 force(s,n)=  (-0.040937322918-0j)
s=  1 force(s,n)=  (-0.137099745752-0j)
actual force: n=  40 MOL[i].f[n]=  0.164556649153
all forces: n= 

s=  0 force(s,n)=  (0.164556649153-0j)
s=  1 force(s,n)=  (0.146258104009-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0809415728789
all forces: n= 

s=  0 force(s,n)=  (-0.0809415728789-0j)
s=  1 force(s,n)=  (-0.169489424278-0j)
actual force: n=  42 MOL[i].f[n]=  0.0857632246721
all forces: n= 

s=  0 force(s,n)=  (0.0857632246721-0j)
s=  1 force(s,n)=  (0.101652835017-0j)
actual force: n=  43 MOL[i].f[n]=  -0.138850569731
all forces: n= 

s=  0 force(s,n)=  (-0.138850569731-0j)
s=  1 force(s,n)=  (-0.132435622369-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00451876390346
all forces: n= 

s=  0 force(s,n)=  (-0.00451876390346-0j)
s=  1 force(s,n)=  (0.00205943577937-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0197352752093
all forces: n= 

s=  0 force(s,n)=  (-0.0197352752093-0j)
s=  1 force(s,n)=  (0.0180644969668-0j)
actual force: n=  46 MOL[i].f[n]=  0.0582557830162
all forces: n= 

s=  0 force(s,n)=  (0.0582557830162-0j)
s=  1 force(s,n)=  (0.0693238673415-0j)
actual force: n=  47 MOL[i].f[n]=  0.12726842804
all forces: n= 

s=  0 force(s,n)=  (0.12726842804-0j)
s=  1 force(s,n)=  (0.118951573192-0j)
actual force: n=  48 MOL[i].f[n]=  0.114118435153
all forces: n= 

s=  0 force(s,n)=  (0.114118435153-0j)
s=  1 force(s,n)=  (0.0947971713968-0j)
actual force: n=  49 MOL[i].f[n]=  -0.024525088516
all forces: n= 

s=  0 force(s,n)=  (-0.024525088516-0j)
s=  1 force(s,n)=  (-0.0155997135739-0j)
actual force: n=  50 MOL[i].f[n]=  -0.00371453746239
all forces: n= 

s=  0 force(s,n)=  (-0.00371453746239-0j)
s=  1 force(s,n)=  (-0.00132197514679-0j)
actual force: n=  51 MOL[i].f[n]=  -0.00557659053253
all forces: n= 

s=  0 force(s,n)=  (-0.00557659053253-0j)
s=  1 force(s,n)=  (-0.00795242151513-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0143715808014
all forces: n= 

s=  0 force(s,n)=  (-0.0143715808014-0j)
s=  1 force(s,n)=  (-0.0154625576286-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0763908161163
all forces: n= 

s=  0 force(s,n)=  (-0.0763908161163-0j)
s=  1 force(s,n)=  (-0.0653538480674-0j)
actual force: n=  54 MOL[i].f[n]=  -0.148288337875
all forces: n= 

s=  0 force(s,n)=  (-0.148288337875-0j)
s=  1 force(s,n)=  (-0.13966814446-0j)
actual force: n=  55 MOL[i].f[n]=  0.00671464777598
all forces: n= 

s=  0 force(s,n)=  (0.00671464777598-0j)
s=  1 force(s,n)=  (0.00247637973761-0j)
actual force: n=  56 MOL[i].f[n]=  0.0341414397967
all forces: n= 

s=  0 force(s,n)=  (0.0341414397967-0j)
s=  1 force(s,n)=  (0.0189277857774-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00885742056712
all forces: n= 

s=  0 force(s,n)=  (-0.00885742056712-0j)
s=  1 force(s,n)=  (-0.00770429735178-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00377575226415
all forces: n= 

s=  0 force(s,n)=  (-0.00377575226415-0j)
s=  1 force(s,n)=  (-0.00558225653976-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0214695012333
all forces: n= 

s=  0 force(s,n)=  (-0.0214695012333-0j)
s=  1 force(s,n)=  (-0.0220591818542-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0772696389112
all forces: n= 

s=  0 force(s,n)=  (-0.0772696389112-0j)
s=  1 force(s,n)=  (-0.070362740468-0j)
actual force: n=  61 MOL[i].f[n]=  0.0594794922122
all forces: n= 

s=  0 force(s,n)=  (0.0594794922122-0j)
s=  1 force(s,n)=  (0.0524940696902-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0128197219723
all forces: n= 

s=  0 force(s,n)=  (-0.0128197219723-0j)
s=  1 force(s,n)=  (-0.0108436067908-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0742688430501
all forces: n= 

s=  0 force(s,n)=  (-0.0742688430501-0j)
s=  1 force(s,n)=  (-0.075776969266-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0486548589477
all forces: n= 

s=  0 force(s,n)=  (-0.0486548589477-0j)
s=  1 force(s,n)=  (-0.0460264344505-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0194539601437
all forces: n= 

s=  0 force(s,n)=  (-0.0194539601437-0j)
s=  1 force(s,n)=  (-0.0193627197193-0j)
actual force: n=  66 MOL[i].f[n]=  0.100386690068
all forces: n= 

s=  0 force(s,n)=  (0.100386690068-0j)
s=  1 force(s,n)=  (0.101290927945-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0285752411491
all forces: n= 

s=  0 force(s,n)=  (-0.0285752411491-0j)
s=  1 force(s,n)=  (-0.0235114762253-0j)
actual force: n=  68 MOL[i].f[n]=  0.0604283592466
all forces: n= 

s=  0 force(s,n)=  (0.0604283592466-0j)
s=  1 force(s,n)=  (0.0620067348204-0j)
actual force: n=  69 MOL[i].f[n]=  0.0599957003778
all forces: n= 

s=  0 force(s,n)=  (0.0599957003778-0j)
s=  1 force(s,n)=  (0.061337700502-0j)
actual force: n=  70 MOL[i].f[n]=  0.0196640134563
all forces: n= 

s=  0 force(s,n)=  (0.0196640134563-0j)
s=  1 force(s,n)=  (0.0167355822055-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0083179835898
all forces: n= 

s=  0 force(s,n)=  (-0.0083179835898-0j)
s=  1 force(s,n)=  (-0.00778499817899-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00254235072503
all forces: n= 

s=  0 force(s,n)=  (-0.00254235072503-0j)
s=  1 force(s,n)=  (-0.00279416027315-0j)
actual force: n=  73 MOL[i].f[n]=  0.00482465713832
all forces: n= 

s=  0 force(s,n)=  (0.00482465713832-0j)
s=  1 force(s,n)=  (0.00443545196964-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0116862924581
all forces: n= 

s=  0 force(s,n)=  (-0.0116862924581-0j)
s=  1 force(s,n)=  (-0.0118288592542-0j)
actual force: n=  75 MOL[i].f[n]=  0.00663553761381
all forces: n= 

s=  0 force(s,n)=  (0.00663553761381-0j)
s=  1 force(s,n)=  (0.00763718221873-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0227651647387
all forces: n= 

s=  0 force(s,n)=  (-0.0227651647387-0j)
s=  1 force(s,n)=  (-0.0192574382639-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00487209294925
all forces: n= 

s=  0 force(s,n)=  (-0.00487209294925-0j)
s=  1 force(s,n)=  (-0.00565773688269-0j)
half  4.7085442048 -17.6276136224 0.0482528834003 -113.549369975
end  4.7085442048 -17.1450847884 0.0482528834003 0.199604146142
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.7085442048 -17.1450847884 0.0482528834003
n= 0 D(0,1,n)=  -0.0527113417636
n= 1 D(0,1,n)=  5.01568511857
n= 2 D(0,1,n)=  -3.10442536269
n= 3 D(0,1,n)=  -3.41537397429
n= 4 D(0,1,n)=  -7.73741108667
n= 5 D(0,1,n)=  -9.32952839612
n= 6 D(0,1,n)=  7.12438241938
n= 7 D(0,1,n)=  -1.14213144556
n= 8 D(0,1,n)=  -5.00769520226
n= 9 D(0,1,n)=  5.50145522615
n= 10 D(0,1,n)=  6.23320518223
n= 11 D(0,1,n)=  4.5933402974
n= 12 D(0,1,n)=  -2.2058123517
n= 13 D(0,1,n)=  -12.5584110426
n= 14 D(0,1,n)=  -6.55124022136
n= 15 D(0,1,n)=  -5.02028540226
n= 16 D(0,1,n)=  -3.78775566772
n= 17 D(0,1,n)=  9.89387290813
n= 18 D(0,1,n)=  0.00182207392077
n= 19 D(0,1,n)=  -0.388650737968
n= 20 D(0,1,n)=  -2.06166879602
n= 21 D(0,1,n)=  3.54976688464
n= 22 D(0,1,n)=  7.93244661871
n= 23 D(0,1,n)=  11.4930106299
n= 24 D(0,1,n)=  -1.2967469618
n= 25 D(0,1,n)=  2.10335034294
n= 26 D(0,1,n)=  -0.23171905266
n= 27 D(0,1,n)=  -0.39149066939
n= 28 D(0,1,n)=  0.277541900904
n= 29 D(0,1,n)=  0.453368451615
n= 30 D(0,1,n)=  -0.511095544488
n= 31 D(0,1,n)=  1.28678132397
n= 32 D(0,1,n)=  1.31971604882
n= 33 D(0,1,n)=  1.76336371835
n= 34 D(0,1,n)=  1.55598823335
n= 35 D(0,1,n)=  -8.13227076264
n= 36 D(0,1,n)=  -4.676416398
n= 37 D(0,1,n)=  3.74817439702
n= 38 D(0,1,n)=  -0.654821112154
n= 39 D(0,1,n)=  -16.9710641128
n= 40 D(0,1,n)=  -1.07178791194
n= 41 D(0,1,n)=  -2.07513050369
n= 42 D(0,1,n)=  0.460301437128
n= 43 D(0,1,n)=  -0.861581771303
n= 44 D(0,1,n)=  0.295558986136
n= 45 D(0,1,n)=  13.6936962102
n= 46 D(0,1,n)=  -1.03257091978
n= 47 D(0,1,n)=  6.56493908217
n= 48 D(0,1,n)=  -0.330663446079
n= 49 D(0,1,n)=  -0.538075590324
n= 50 D(0,1,n)=  1.94081254516
n= 51 D(0,1,n)=  4.67624511284
n= 52 D(0,1,n)=  4.77170756574
n= 53 D(0,1,n)=  5.36916796311
n= 54 D(0,1,n)=  -4.42725213781
n= 55 D(0,1,n)=  -21.6201783084
n= 56 D(0,1,n)=  4.03825312559
n= 57 D(0,1,n)=  2.72035336339
n= 58 D(0,1,n)=  1.49580244863
n= 59 D(0,1,n)=  -5.38673572075
n= 60 D(0,1,n)=  -18.5788937744
n= 61 D(0,1,n)=  -7.04629435669
n= 62 D(0,1,n)=  -2.03096792241
n= 63 D(0,1,n)=  2.80990336496
n= 64 D(0,1,n)=  1.91349549585
n= 65 D(0,1,n)=  0.520672044174
n= 66 D(0,1,n)=  -6.12098963369
n= 67 D(0,1,n)=  15.0061147227
n= 68 D(0,1,n)=  -3.71435525774
n= 69 D(0,1,n)=  19.3224022868
n= 70 D(0,1,n)=  6.96630687398
n= 71 D(0,1,n)=  3.16757707806
n= 72 D(0,1,n)=  2.06215429029
n= 73 D(0,1,n)=  0.270024036602
n= 74 D(0,1,n)=  -0.786966143958
n= 75 D(0,1,n)=  0.312949360395
n= 76 D(0,1,n)=  -0.791775422252
n= 77 D(0,1,n)=  -0.582764705779
v=  [0.0002315301178774108, 0.00056762132816205128, 0.00048035272682635184, -0.00076104380602963278, 0.0005289844884066795, -0.00024904946790985343, 0.00061926777667661089, 0.00027939072573633677, -0.0002008436585450991, -0.00012516639096895392, -0.0001635164948728143, -0.00058341792133995314, 0.00055128467814259175, -0.00083453148762538084, 0.00061854697837700852, -0.00051223175816783346, 9.3241848805668097e-05, -0.00039459807408530448, -0.00033236270895671972, -0.0026208688551147071, 0.0025168489725200158, -0.00053037212927218116, -0.0019177106866067372, -0.0020905375595139143, -0.0010831625219457903, 0.0010147772785127731, 0.00090624130399788341, -0.00070460874865533782, -0.0034558188429634159, 0.00044302246011708051, -0.0012768524214969745, 1.4254165187186552e-05, -0.00089067642348424634, -0.00032942776012770213, -0.00051938461136289554, 0.00049827552964599553, -0.00016821169713439227, 0.0021029219845622236, -0.0017975660010594642, 0.00067024080522854867, 0.00026869496635019343, -0.00018141763031959241, -0.00035888118697171949, 0.00050325466649654802, 0.0014692370881833933, -0.00012649794073912163, 0.00016365722472107448, -0.00026843844373406888, 0.0003938501456614278, 0.00027135990385745615, -0.00021810863722151574, 0.00010734969305170961, -0.00060564044874041685, 0.00020388988720305059, -0.0010273070199812756, 0.00091910910662632841, 0.00055985200810120548, 0.0015394771943426627, -0.0018089044320470737, -0.0047044976806952885, 6.6179787790145826e-05, 0.00071700047910634365, -0.0001194728074668408, -0.0028365724082061072, -0.0013351956398167831, 0.0014563796012335209, 0.00060880202358815918, -0.00085833405232933584, 0.00018901116178092221, 0.0011489826650213793, 0.00063961551777273794, -0.0020439338814389474, 0.00010790806164820717, -0.00018700665162043039, -0.0008187220588938719, -0.00055138283892902727, -0.0023152820062863505, 0.00093987809257379228]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999739
Pold_max = 1.9998422
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9998422
den_err = 1.9996690
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999902
Pold_max = 1.9999739
den_err = 1.9999121
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999926
Pold_max = 1.9999902
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999935
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999926
Pold_max = 1.9999926
den_err = 1.9999935
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999770
Pold_max = 1.9999997
den_err = 0.39999870
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999082
Pold_max = 1.6006919
den_err = 0.31999387
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9274218
Pold_max = 1.5825337
den_err = 0.25598134
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5189835
Pold_max = 1.5109559
den_err = 0.18970333
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4901687
Pold_max = 1.4633286
den_err = 0.13679180
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4711743
Pold_max = 1.3987564
den_err = 0.11055187
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4585899
Pold_max = 1.3439603
den_err = 0.088963401
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4502103
Pold_max = 1.3509271
den_err = 0.071474243
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4446269
Pold_max = 1.3610899
den_err = 0.057381459
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4409294
Pold_max = 1.3679720
den_err = 0.046051389
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4385202
Pold_max = 1.3778852
den_err = 0.036952592
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4369993
Pold_max = 1.3904941
den_err = 0.029649973
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4360951
Pold_max = 1.4000993
den_err = 0.023790858
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4356202
Pold_max = 1.4074793
den_err = 0.019090738
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4354439
Pold_max = 1.4132025
den_err = 0.015320667
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4354740
Pold_max = 1.4176860
den_err = 0.012595107
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4356449
Pold_max = 1.4212376
den_err = 0.010411962
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4359100
Pold_max = 1.4240849
den_err = 0.0086307143
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4362356
Pold_max = 1.4263969
den_err = 0.0071750504
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4365979
Pold_max = 1.4282995
den_err = 0.0059833012
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4369794
Pold_max = 1.4298867
den_err = 0.0050056568
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4373681
Pold_max = 1.4312290
den_err = 0.0042018878
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4377552
Pold_max = 1.4323790
den_err = 0.0035394952
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4381348
Pold_max = 1.4333769
den_err = 0.0029922136
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4385027
Pold_max = 1.4342525
den_err = 0.0025388019
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4388562
Pold_max = 1.4350290
den_err = 0.0021620696
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4391938
Pold_max = 1.4357237
den_err = 0.0018480917
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4395145
Pold_max = 1.4363502
den_err = 0.0015855765
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4398179
Pold_max = 1.4369189
den_err = 0.0013653574
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4401041
Pold_max = 1.4374380
den_err = 0.0011799829
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4403734
Pold_max = 1.4379140
den_err = 0.0010233873
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4406263
Pold_max = 1.4383520
den_err = 0.00089062508
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4408634
Pold_max = 1.4387563
den_err = 0.00077765713
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4410854
Pold_max = 1.4391303
den_err = 0.00068117837
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4412930
Pold_max = 1.4394769
den_err = 0.00059847897
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4414869
Pold_max = 1.4397986
den_err = 0.00052733221
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4416681
Pold_max = 1.4400975
den_err = 0.00046590409
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4418371
Pold_max = 1.4403754
den_err = 0.00041268027
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4419947
Pold_max = 1.4406339
den_err = 0.00036640705
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4421417
Pold_max = 1.4408746
den_err = 0.00032604354
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4422787
Pold_max = 1.4410986
den_err = 0.00029072299
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4424064
Pold_max = 1.4413072
den_err = 0.00025972144
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4425253
Pold_max = 1.4415015
den_err = 0.00023243220
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4426361
Pold_max = 1.4416825
den_err = 0.00020834520
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4427392
Pold_max = 1.4418511
den_err = 0.00018703011
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4428352
Pold_max = 1.4420081
den_err = 0.00016812259
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4429246
Pold_max = 1.4421543
den_err = 0.00015131309
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4430079
Pold_max = 1.4422905
den_err = 0.00013633768
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4430853
Pold_max = 1.4424173
den_err = 0.00012297048
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4431575
Pold_max = 1.4425354
den_err = 0.00011101753
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4432246
Pold_max = 1.4426454
den_err = 0.00010241300
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4432871
Pold_max = 1.4427478
den_err = 9.5355670e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4433452
Pold_max = 1.4428432
den_err = 8.8779850e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4433993
Pold_max = 1.4429320
den_err = 8.2653285e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4434497
Pold_max = 1.4430146
den_err = 7.6945862e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4434966
Pold_max = 1.4430916
den_err = 7.1629441e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4435402
Pold_max = 1.4431632
den_err = 6.6677719e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4435808
Pold_max = 1.4432299
den_err = 6.2066109e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4436186
Pold_max = 1.4432919
den_err = 5.7771626e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4436537
Pold_max = 1.4433497
den_err = 5.3772788e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4436864
Pold_max = 1.4434035
den_err = 5.0049521e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4437169
Pold_max = 1.4434535
den_err = 4.6583071e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4437452
Pold_max = 1.4435001
den_err = 4.3355924e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4437716
Pold_max = 1.4435435
den_err = 4.0351726e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4437961
Pold_max = 1.4435838
den_err = 3.7555214e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4438190
Pold_max = 1.4436214
den_err = 3.4952144e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4438402
Pold_max = 1.4436563
den_err = 3.2529229e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4438600
Pold_max = 1.4436888
den_err = 3.0274077e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4438784
Pold_max = 1.4437191
den_err = 2.8175135e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4438955
Pold_max = 1.4437473
den_err = 2.6221631e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4439115
Pold_max = 1.4437735
den_err = 2.4403528e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4439263
Pold_max = 1.4437979
den_err = 2.2711472e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4439401
Pold_max = 1.4438206
den_err = 2.1136748e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4439530
Pold_max = 1.4438418
den_err = 1.9671239e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4439649
Pold_max = 1.4438614
den_err = 1.8307385e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4439761
Pold_max = 1.4438797
den_err = 1.7038145e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4439864
Pold_max = 1.4438968
den_err = 1.5856962e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4439961
Pold_max = 1.4439126
den_err = 1.4757732e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4440050
Pold_max = 1.4439274
den_err = 1.3734773e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4440134
Pold_max = 1.4439411
den_err = 1.2782794e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4440212
Pold_max = 1.4439539
den_err = 1.1896870e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4440284
Pold_max = 1.4439658
den_err = 1.1072418e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4440351
Pold_max = 1.4439769
den_err = 1.0305171e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4440414
Pold_max = 1.4439872
den_err = 9.5911591e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Ground state calculations, time = 6.8490000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.7280000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.16141
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3700000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.45664
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3380000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.285
actual force: n=  0 MOL[i].f[n]=  0.0581648041908
all forces: n= 

s=  0 force(s,n)=  (0.0581648041908-0j)
s=  1 force(s,n)=  (0.0465533457088-0j)
actual force: n=  1 MOL[i].f[n]=  0.0363628114262
all forces: n= 

s=  0 force(s,n)=  (0.0363628114262-0j)
s=  1 force(s,n)=  (0.0432864233445-0j)
actual force: n=  2 MOL[i].f[n]=  0.0237928119219
all forces: n= 

s=  0 force(s,n)=  (0.0237928119219-0j)
s=  1 force(s,n)=  (0.0509567448474-0j)
actual force: n=  3 MOL[i].f[n]=  0.0658001624495
all forces: n= 

s=  0 force(s,n)=  (0.0658001624495-0j)
s=  1 force(s,n)=  (0.148995711292-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0200216945697
all forces: n= 

s=  0 force(s,n)=  (-0.0200216945697-0j)
s=  1 force(s,n)=  (0.0337716212618-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0835231068056
all forces: n= 

s=  0 force(s,n)=  (-0.0835231068056-0j)
s=  1 force(s,n)=  (-0.0732955245144-0j)
actual force: n=  6 MOL[i].f[n]=  0.0257943429225
all forces: n= 

s=  0 force(s,n)=  (0.0257943429225-0j)
s=  1 force(s,n)=  (-0.096087832258-0j)
actual force: n=  7 MOL[i].f[n]=  0.0120263684413
all forces: n= 

s=  0 force(s,n)=  (0.0120263684413-0j)
s=  1 force(s,n)=  (-0.035919563724-0j)
actual force: n=  8 MOL[i].f[n]=  0.0385710938683
all forces: n= 

s=  0 force(s,n)=  (0.0385710938683-0j)
s=  1 force(s,n)=  (0.038658111262-0j)
actual force: n=  9 MOL[i].f[n]=  -0.157066481862
all forces: n= 

s=  0 force(s,n)=  (-0.157066481862-0j)
s=  1 force(s,n)=  (-0.15052223004-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0911132745899
all forces: n= 

s=  0 force(s,n)=  (-0.0911132745899-0j)
s=  1 force(s,n)=  (-0.0942011775469-0j)
actual force: n=  11 MOL[i].f[n]=  0.0581949205393
all forces: n= 

s=  0 force(s,n)=  (0.0581949205393-0j)
s=  1 force(s,n)=  (0.062141055002-0j)
actual force: n=  12 MOL[i].f[n]=  0.225909239465
all forces: n= 

s=  0 force(s,n)=  (0.225909239465-0j)
s=  1 force(s,n)=  (0.17307664238-0j)
actual force: n=  13 MOL[i].f[n]=  0.0748386113324
all forces: n= 

s=  0 force(s,n)=  (0.0748386113324-0j)
s=  1 force(s,n)=  (0.0334227091493-0j)
actual force: n=  14 MOL[i].f[n]=  -0.124801319293
all forces: n= 

s=  0 force(s,n)=  (-0.124801319293-0j)
s=  1 force(s,n)=  (-0.131807205483-0j)
actual force: n=  15 MOL[i].f[n]=  -0.148898737514
all forces: n= 

s=  0 force(s,n)=  (-0.148898737514-0j)
s=  1 force(s,n)=  (-0.0946352790004-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0995898906944
all forces: n= 

s=  0 force(s,n)=  (-0.0995898906944-0j)
s=  1 force(s,n)=  (-0.0773760775458-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0295990250575
all forces: n= 

s=  0 force(s,n)=  (-0.0295990250575-0j)
s=  1 force(s,n)=  (-0.0453677252228-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0548908593101
all forces: n= 

s=  0 force(s,n)=  (-0.0548908593101-0j)
s=  1 force(s,n)=  (-0.0542892918013-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0143890840036
all forces: n= 

s=  0 force(s,n)=  (-0.0143890840036-0j)
s=  1 force(s,n)=  (-0.0137577285588-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00971842429464
all forces: n= 

s=  0 force(s,n)=  (-0.00971842429464-0j)
s=  1 force(s,n)=  (-0.00821439509345-0j)
actual force: n=  21 MOL[i].f[n]=  0.0203373896105
all forces: n= 

s=  0 force(s,n)=  (0.0203373896105-0j)
s=  1 force(s,n)=  (0.021093397447-0j)
actual force: n=  22 MOL[i].f[n]=  0.0417694214182
all forces: n= 

s=  0 force(s,n)=  (0.0417694214182-0j)
s=  1 force(s,n)=  (0.0380657926765-0j)
actual force: n=  23 MOL[i].f[n]=  0.0504756357501
all forces: n= 

s=  0 force(s,n)=  (0.0504756357501-0j)
s=  1 force(s,n)=  (0.0536468880516-0j)
actual force: n=  24 MOL[i].f[n]=  0.0360598133156
all forces: n= 

s=  0 force(s,n)=  (0.0360598133156-0j)
s=  1 force(s,n)=  (0.0361112107504-0j)
actual force: n=  25 MOL[i].f[n]=  0.0347496515229
all forces: n= 

s=  0 force(s,n)=  (0.0347496515229-0j)
s=  1 force(s,n)=  (0.034664239553-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0320476108366
all forces: n= 

s=  0 force(s,n)=  (-0.0320476108366-0j)
s=  1 force(s,n)=  (-0.0308039115502-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0120718758847
all forces: n= 

s=  0 force(s,n)=  (-0.0120718758847-0j)
s=  1 force(s,n)=  (-0.0124244032881-0j)
actual force: n=  28 MOL[i].f[n]=  0.0157333289181
all forces: n= 

s=  0 force(s,n)=  (0.0157333289181-0j)
s=  1 force(s,n)=  (0.0163372078583-0j)
actual force: n=  29 MOL[i].f[n]=  0.048924411817
all forces: n= 

s=  0 force(s,n)=  (0.048924411817-0j)
s=  1 force(s,n)=  (0.0481353750212-0j)
actual force: n=  30 MOL[i].f[n]=  0.0135844566313
all forces: n= 

s=  0 force(s,n)=  (0.0135844566313-0j)
s=  1 force(s,n)=  (0.0131049657095-0j)
actual force: n=  31 MOL[i].f[n]=  0.0089683169927
all forces: n= 

s=  0 force(s,n)=  (0.0089683169927-0j)
s=  1 force(s,n)=  (0.01036389549-0j)
actual force: n=  32 MOL[i].f[n]=  0.018908214592
all forces: n= 

s=  0 force(s,n)=  (0.018908214592-0j)
s=  1 force(s,n)=  (0.0172181128392-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0782210338384
all forces: n= 

s=  0 force(s,n)=  (-0.0782210338384-0j)
s=  1 force(s,n)=  (0.0253022870764-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0129276207108
all forces: n= 

s=  0 force(s,n)=  (-0.0129276207108-0j)
s=  1 force(s,n)=  (-0.00424155188935-0j)
actual force: n=  35 MOL[i].f[n]=  0.0299509506593
all forces: n= 

s=  0 force(s,n)=  (0.0299509506593-0j)
s=  1 force(s,n)=  (0.0998905820063-0j)
actual force: n=  36 MOL[i].f[n]=  0.0156121606456
all forces: n= 

s=  0 force(s,n)=  (0.0156121606456-0j)
s=  1 force(s,n)=  (0.00278891050249-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0192010701291
all forces: n= 

s=  0 force(s,n)=  (-0.0192010701291-0j)
s=  1 force(s,n)=  (-0.0181700881162-0j)
actual force: n=  38 MOL[i].f[n]=  0.0219266322574
all forces: n= 

s=  0 force(s,n)=  (0.0219266322574-0j)
s=  1 force(s,n)=  (0.0229133113112-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0542291226098
all forces: n= 

s=  0 force(s,n)=  (-0.0542291226098-0j)
s=  1 force(s,n)=  (-0.153017896754-0j)
actual force: n=  40 MOL[i].f[n]=  0.17357324571
all forces: n= 

s=  0 force(s,n)=  (0.17357324571-0j)
s=  1 force(s,n)=  (0.154204146017-0j)
actual force: n=  41 MOL[i].f[n]=  -0.064727399996
all forces: n= 

s=  0 force(s,n)=  (-0.064727399996-0j)
s=  1 force(s,n)=  (-0.157633698309-0j)
actual force: n=  42 MOL[i].f[n]=  0.0904411917058
all forces: n= 

s=  0 force(s,n)=  (0.0904411917058-0j)
s=  1 force(s,n)=  (0.106767497507-0j)
actual force: n=  43 MOL[i].f[n]=  -0.149222783573
all forces: n= 

s=  0 force(s,n)=  (-0.149222783573-0j)
s=  1 force(s,n)=  (-0.142941722838-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00252185355648
all forces: n= 

s=  0 force(s,n)=  (-0.00252185355648-0j)
s=  1 force(s,n)=  (0.00452273748094-0j)
actual force: n=  45 MOL[i].f[n]=  -0.00443373597301
all forces: n= 

s=  0 force(s,n)=  (-0.00443373597301-0j)
s=  1 force(s,n)=  (0.0309904005213-0j)
actual force: n=  46 MOL[i].f[n]=  0.0588670504413
all forces: n= 

s=  0 force(s,n)=  (0.0588670504413-0j)
s=  1 force(s,n)=  (0.0710713394425-0j)
actual force: n=  47 MOL[i].f[n]=  0.125265252304
all forces: n= 

s=  0 force(s,n)=  (0.125265252304-0j)
s=  1 force(s,n)=  (0.117253214913-0j)
actual force: n=  48 MOL[i].f[n]=  0.0776761054006
all forces: n= 

s=  0 force(s,n)=  (0.0776761054006-0j)
s=  1 force(s,n)=  (0.0608709684284-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0323758948784
all forces: n= 

s=  0 force(s,n)=  (-0.0323758948784-0j)
s=  1 force(s,n)=  (-0.0243162867778-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0327644145593
all forces: n= 

s=  0 force(s,n)=  (-0.0327644145593-0j)
s=  1 force(s,n)=  (-0.0302110192672-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0310017503331
all forces: n= 

s=  0 force(s,n)=  (-0.0310017503331-0j)
s=  1 force(s,n)=  (-0.0321949879024-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0185457197968
all forces: n= 

s=  0 force(s,n)=  (-0.0185457197968-0j)
s=  1 force(s,n)=  (-0.0202410148491-0j)
actual force: n=  53 MOL[i].f[n]=  -0.088036143391
all forces: n= 

s=  0 force(s,n)=  (-0.088036143391-0j)
s=  1 force(s,n)=  (-0.0788055233764-0j)
actual force: n=  54 MOL[i].f[n]=  -0.108317534013
all forces: n= 

s=  0 force(s,n)=  (-0.108317534013-0j)
s=  1 force(s,n)=  (-0.100970457485-0j)
actual force: n=  55 MOL[i].f[n]=  0.00540664958605
all forces: n= 

s=  0 force(s,n)=  (0.00540664958605-0j)
s=  1 force(s,n)=  (0.00150102092294-0j)
actual force: n=  56 MOL[i].f[n]=  0.000120174515987
all forces: n= 

s=  0 force(s,n)=  (0.000120174515987-0j)
s=  1 force(s,n)=  (-0.014374607434-0j)
actual force: n=  57 MOL[i].f[n]=  0.0066639530147
all forces: n= 

s=  0 force(s,n)=  (0.0066639530147-0j)
s=  1 force(s,n)=  (0.00792596337199-0j)
actual force: n=  58 MOL[i].f[n]=  0.00509261868583
all forces: n= 

s=  0 force(s,n)=  (0.00509261868583-0j)
s=  1 force(s,n)=  (0.00343572976021-0j)
actual force: n=  59 MOL[i].f[n]=  0.0371349224749
all forces: n= 

s=  0 force(s,n)=  (0.0371349224749-0j)
s=  1 force(s,n)=  (0.0365582821799-0j)
actual force: n=  60 MOL[i].f[n]=  -0.071692521877
all forces: n= 

s=  0 force(s,n)=  (-0.071692521877-0j)
s=  1 force(s,n)=  (-0.0675946536392-0j)
actual force: n=  61 MOL[i].f[n]=  0.050315467802
all forces: n= 

s=  0 force(s,n)=  (0.050315467802-0j)
s=  1 force(s,n)=  (0.0439998761357-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0127413881244
all forces: n= 

s=  0 force(s,n)=  (-0.0127413881244-0j)
s=  1 force(s,n)=  (-0.010630637336-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0434046929088
all forces: n= 

s=  0 force(s,n)=  (-0.0434046929088-0j)
s=  1 force(s,n)=  (-0.0448388349449-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0385821890276
all forces: n= 

s=  0 force(s,n)=  (-0.0385821890276-0j)
s=  1 force(s,n)=  (-0.0359409147056-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0176270144844
all forces: n= 

s=  0 force(s,n)=  (-0.0176270144844-0j)
s=  1 force(s,n)=  (-0.0175568352752-0j)
actual force: n=  66 MOL[i].f[n]=  0.0734040961212
all forces: n= 

s=  0 force(s,n)=  (0.0734040961212-0j)
s=  1 force(s,n)=  (0.0763002087301-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0205274510745
all forces: n= 

s=  0 force(s,n)=  (-0.0205274510745-0j)
s=  1 force(s,n)=  (-0.0157683433924-0j)
actual force: n=  68 MOL[i].f[n]=  0.0646543977286
all forces: n= 

s=  0 force(s,n)=  (0.0646543977286-0j)
s=  1 force(s,n)=  (0.0671389583378-0j)
actual force: n=  69 MOL[i].f[n]=  0.0392197793639
all forces: n= 

s=  0 force(s,n)=  (0.0392197793639-0j)
s=  1 force(s,n)=  (0.0405134744524-0j)
actual force: n=  70 MOL[i].f[n]=  0.0176584135584
all forces: n= 

s=  0 force(s,n)=  (0.0176584135584-0j)
s=  1 force(s,n)=  (0.0149989226433-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00496340645129
all forces: n= 

s=  0 force(s,n)=  (-0.00496340645129-0j)
s=  1 force(s,n)=  (-0.00461596810108-0j)
actual force: n=  72 MOL[i].f[n]=  0.000104676007229
all forces: n= 

s=  0 force(s,n)=  (0.000104676007229-0j)
s=  1 force(s,n)=  (-0.000158722268667-0j)
actual force: n=  73 MOL[i].f[n]=  0.00582186585322
all forces: n= 

s=  0 force(s,n)=  (0.00582186585322-0j)
s=  1 force(s,n)=  (0.00552583499101-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00201816638412
all forces: n= 

s=  0 force(s,n)=  (-0.00201816638412-0j)
s=  1 force(s,n)=  (-0.00219451876468-0j)
actual force: n=  75 MOL[i].f[n]=  0.0154561752796
all forces: n= 

s=  0 force(s,n)=  (0.0154561752796-0j)
s=  1 force(s,n)=  (0.0163396055042-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0246871486411
all forces: n= 

s=  0 force(s,n)=  (-0.0246871486411-0j)
s=  1 force(s,n)=  (-0.0217742893022-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0128301451941
all forces: n= 

s=  0 force(s,n)=  (-0.0128301451941-0j)
s=  1 force(s,n)=  (-0.0135218035248-0j)
half  4.69332332868 -16.6625559544 0.0658001624495 -113.558920025
end  4.69332332868 -16.0045543299 0.0658001624495 0.209317450271
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.69332332868 -16.0045543299 0.0658001624495
n= 0 D(0,1,n)=  6.17107005362
n= 1 D(0,1,n)=  2.58318784642
n= 2 D(0,1,n)=  -12.7003809232
n= 3 D(0,1,n)=  0.143688848431
n= 4 D(0,1,n)=  8.24398728645
n= 5 D(0,1,n)=  15.038859753
n= 6 D(0,1,n)=  -0.392695669814
n= 7 D(0,1,n)=  -1.45122426143
n= 8 D(0,1,n)=  -1.37515316729
n= 9 D(0,1,n)=  3.51134730749
n= 10 D(0,1,n)=  8.06415733435
n= 11 D(0,1,n)=  -4.26202876099
n= 12 D(0,1,n)=  -2.47752084505
n= 13 D(0,1,n)=  -8.39742350678
n= 14 D(0,1,n)=  -3.89087607249
n= 15 D(0,1,n)=  -5.80520017819
n= 16 D(0,1,n)=  -4.84507904153
n= 17 D(0,1,n)=  7.60429716694
n= 18 D(0,1,n)=  -0.118390511758
n= 19 D(0,1,n)=  0.549383042854
n= 20 D(0,1,n)=  1.90888541076
n= 21 D(0,1,n)=  -2.31115539673
n= 22 D(0,1,n)=  -5.45903363282
n= 23 D(0,1,n)=  -4.02075263448
n= 24 D(0,1,n)=  1.28216965504
n= 25 D(0,1,n)=  -1.10868860174
n= 26 D(0,1,n)=  -0.050971606389
n= 27 D(0,1,n)=  0.103072335525
n= 28 D(0,1,n)=  -0.192569899495
n= 29 D(0,1,n)=  -0.341031343177
n= 30 D(0,1,n)=  -0.264876272632
n= 31 D(0,1,n)=  0.69365484095
n= 32 D(0,1,n)=  0.730377546659
n= 33 D(0,1,n)=  14.9263821181
n= 34 D(0,1,n)=  6.52417053256
n= 35 D(0,1,n)=  1.50402757487
n= 36 D(0,1,n)=  -2.92677774235
n= 37 D(0,1,n)=  2.20549961038
n= 38 D(0,1,n)=  -1.84729046147
n= 39 D(0,1,n)=  -3.126182871
n= 40 D(0,1,n)=  -10.449584854
n= 41 D(0,1,n)=  12.6381592662
n= 42 D(0,1,n)=  0.524462588783
n= 43 D(0,1,n)=  0.017867164884
n= 44 D(0,1,n)=  0.16505121176
n= 45 D(0,1,n)=  -6.71007294395
n= 46 D(0,1,n)=  0.361283619162
n= 47 D(0,1,n)=  -13.7003038262
n= 48 D(0,1,n)=  -3.5881229672
n= 49 D(0,1,n)=  6.16923332535
n= 50 D(0,1,n)=  -7.61859841277
n= 51 D(0,1,n)=  9.48293380737
n= 52 D(0,1,n)=  5.1552578124
n= 53 D(0,1,n)=  0.894693067857
n= 54 D(0,1,n)=  3.14137216384
n= 55 D(0,1,n)=  -18.157626974
n= 56 D(0,1,n)=  5.36137453573
n= 57 D(0,1,n)=  -1.26238247732
n= 58 D(0,1,n)=  -0.473434783767
n= 59 D(0,1,n)=  -0.918928710358
n= 60 D(0,1,n)=  0.777020858672
n= 61 D(0,1,n)=  -2.29763904836
n= 62 D(0,1,n)=  -0.0644894113257
n= 63 D(0,1,n)=  -1.61348267102
n= 64 D(0,1,n)=  -0.996834292716
n= 65 D(0,1,n)=  0.496819841863
n= 66 D(0,1,n)=  -8.66286356313
n= 67 D(0,1,n)=  8.27929211769
n= 68 D(0,1,n)=  6.77553566038
n= 69 D(0,1,n)=  -1.81492790302
n= 70 D(0,1,n)=  4.55173909706
n= 71 D(0,1,n)=  0.289697262473
n= 72 D(0,1,n)=  0.839433479147
n= 73 D(0,1,n)=  -0.145609673665
n= 74 D(0,1,n)=  -2.29931467382
n= 75 D(0,1,n)=  0.171698797138
n= 76 D(0,1,n)=  0.576034939765
n= 77 D(0,1,n)=  -0.317658294499
v=  [0.0002846623793137972, 0.00060083795168786687, 0.00050208693398011385, -0.00070093681379507775, 0.00051069511349906434, -0.00032534597760350547, 0.00064283033810540397, 0.00029037654716295471, -0.00016560981787790176, -0.00026864314625559574, -0.0002467464548663224, -0.0005302581492857201, 0.00075764776900359915, -0.00076616807235792815, 0.00050454373506604382, -0.00064824745974509542, 2.2686875888327002e-06, -0.00042163612844646942, -0.00092985321146811441, -0.0027774949517003484, 0.0024110633045889562, -0.00030899834699073351, -0.0014630478719513311, -0.0015411070468935328, -0.00069064915543615559, 0.0013930294503944711, 0.00055740101722297252, -0.00083601188716031451, -0.0032845605547968354, 0.00097556780134605602, -0.0011289847451483436, 0.00011187486732228826, -0.00068485930237971676, -0.00039069914416969923, -0.00052951095685400019, 0.00052173643408838706, 1.7276666621772198e-06, 0.0018939171122689374, -0.0015588932112626925, 0.00062776254542247099, 0.00040465677196006589, -0.00023211930464661461, 0.0006255769497604725, -0.0011210448446391482, 0.0014417865514699873, -0.00013054806043152081, 0.00021743097256647395, -0.000154011407884892, 0.00046480554896618039, 0.00024178524036725461, -0.00024803820484218576, 7.9030280193752064e-05, -0.00062258155335650318, 0.0001234708184625179, -0.001126252690226523, 0.00092404796137358111, 0.00055996178486208731, 0.0016120147476896456, -0.0017534709530317642, -0.0043002816824551874, 6.9025561697830793e-07, 0.00076296254545795154, -0.00013111178355046168, -0.0033090352572737844, -0.0017551652267364594, 0.0012645084249682066, 0.0006758550409561862, -0.0008770854246116773, 0.00024807152329885671, 0.0015758924633933022, 0.00083182847495999349, -0.0020979608770448003, 0.00010904746665927881, -0.00012363527070356371, -0.00084068992862949572, -0.00038314138578404743, -0.0025840031928835981, 0.00080022114430052676]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999740
Pold_max = 1.9998528
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9998528
den_err = 1.9996862
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999901
Pold_max = 1.9999740
den_err = 1.9999149
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999995
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999924
Pold_max = 1.9999901
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999936
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999925
Pold_max = 1.9999924
den_err = 1.9999936
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999767
Pold_max = 1.9999998
den_err = 0.39999871
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999072
Pold_max = 1.6007011
den_err = 0.31999378
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9250703
Pold_max = 1.5774218
den_err = 0.25598112
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5231577
Pold_max = 1.5062228
den_err = 0.18925410
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4842840
Pold_max = 1.4584692
den_err = 0.13648368
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4567890
Pold_max = 1.3945038
den_err = 0.11004683
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4426231
Pold_max = 1.3402710
den_err = 0.088433090
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4335717
Pold_max = 1.3541049
den_err = 0.070975918
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4275528
Pold_max = 1.3648549
den_err = 0.056934164
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4235691
Pold_max = 1.3722508
den_err = 0.045659183
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4209702
Pold_max = 1.3772693
den_err = 0.036613286
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4193233
Pold_max = 1.3805977
den_err = 0.029358861
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4183358
Pold_max = 1.3862553
den_err = 0.023542424
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4178065
Pold_max = 1.3928689
den_err = 0.018914125
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4175957
Pold_max = 1.3979623
den_err = 0.015557910
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4176048
Pold_max = 1.4019311
den_err = 0.012826269
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4177643
Pold_max = 1.4050640
den_err = 0.010600601
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4180245
Pold_max = 1.4075722
den_err = 0.0087847501
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4183497
Pold_max = 1.4096106
den_err = 0.0073009187
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4187146
Pold_max = 1.4112934
den_err = 0.0060862336
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4191009
Pold_max = 1.4127047
den_err = 0.0050899052
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4194957
Pold_max = 1.4139067
den_err = 0.0042709078
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4198897
Pold_max = 1.4149455
den_err = 0.0035960954
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4202768
Pold_max = 1.4158555
den_err = 0.0030386767
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4206524
Pold_max = 1.4166624
den_err = 0.0025769838
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4210139
Pold_max = 1.4173853
den_err = 0.0021934797
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4213593
Pold_max = 1.4180387
den_err = 0.0018739578
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4216877
Pold_max = 1.4186337
den_err = 0.0016068985
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4219988
Pold_max = 1.4191788
den_err = 0.0013829496
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4222925
Pold_max = 1.4196806
den_err = 0.0011945095
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4225690
Pold_max = 1.4201443
den_err = 0.0010353904
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4228289
Pold_max = 1.4205739
den_err = 0.00090054757
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4230727
Pold_max = 1.4209729
den_err = 0.00078586140
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4233012
Pold_max = 1.4213441
den_err = 0.00068796134
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4235150
Pold_max = 1.4216898
den_err = 0.00060408430
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4237150
Pold_max = 1.4220121
den_err = 0.00053196018
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4239019
Pold_max = 1.4223127
den_err = 0.00046971964
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4240765
Pold_max = 1.4225931
den_err = 0.00041581947
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4242395
Pold_max = 1.4228549
den_err = 0.00036898238
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4243916
Pold_max = 1.4230992
den_err = 0.00032814818
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4245335
Pold_max = 1.4233273
den_err = 0.00029243431
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4246658
Pold_max = 1.4235402
den_err = 0.00026110380
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4247892
Pold_max = 1.4237388
den_err = 0.00023353927
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4249043
Pold_max = 1.4239242
den_err = 0.00020922183
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4250115
Pold_max = 1.4240972
den_err = 0.00018771384
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4251114
Pold_max = 1.4242586
den_err = 0.00016864495
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4252046
Pold_max = 1.4244092
den_err = 0.00015170058
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4252914
Pold_max = 1.4245496
den_err = 0.00013661262
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4253723
Pold_max = 1.4246806
den_err = 0.00012315171
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4254476
Pold_max = 1.4248028
den_err = 0.00011389616
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4255178
Pold_max = 1.4249167
den_err = 0.00010618960
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4255833
Pold_max = 1.4250229
den_err = 9.8995430e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4256442
Pold_max = 1.4251219
den_err = 9.2280995e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4257010
Pold_max = 1.4252141
den_err = 8.6015563e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4257539
Pold_max = 1.4253002
den_err = 8.0170204e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4258032
Pold_max = 1.4253803
den_err = 7.4717695e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4258491
Pold_max = 1.4254551
den_err = 6.9632436e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4258919
Pold_max = 1.4255247
den_err = 6.4890372e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4259318
Pold_max = 1.4255896
den_err = 6.0468914e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4259689
Pold_max = 1.4256500
den_err = 5.6346864e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4260035
Pold_max = 1.4257064
den_err = 5.2504344e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4260357
Pold_max = 1.4257589
den_err = 4.8922728e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4260658
Pold_max = 1.4258078
den_err = 4.5584569e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4260937
Pold_max = 1.4258534
den_err = 4.2473539e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4261198
Pold_max = 1.4258959
den_err = 3.9574363e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4261441
Pold_max = 1.4259354
den_err = 3.6872758e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4261667
Pold_max = 1.4259723
den_err = 3.4355376e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4261878
Pold_max = 1.4260067
den_err = 3.2009747e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4262075
Pold_max = 1.4260387
den_err = 2.9824225e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4262258
Pold_max = 1.4260685
den_err = 2.7787937e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4262428
Pold_max = 1.4260963
den_err = 2.5890738e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4262587
Pold_max = 1.4261222
den_err = 2.4123158e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4262735
Pold_max = 1.4261463
den_err = 2.2476367e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4262873
Pold_max = 1.4261688
den_err = 2.0942128e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4263002
Pold_max = 1.4261897
den_err = 1.9512760e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4263121
Pold_max = 1.4262092
den_err = 1.8181102e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4263233
Pold_max = 1.4262274
den_err = 1.6940479e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4263337
Pold_max = 1.4262444
den_err = 1.5784669e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4263434
Pold_max = 1.4262602
den_err = 1.4707874e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4263524
Pold_max = 1.4262749
den_err = 1.3704688e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4263608
Pold_max = 1.4262886
den_err = 1.2770078e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4263687
Pold_max = 1.4263013
den_err = 1.1899350e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4263760
Pold_max = 1.4263132
den_err = 1.1088134e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4263828
Pold_max = 1.4263243
den_err = 1.0332358e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4263891
Pold_max = 1.4263347
den_err = 9.6282252e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8170000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7750000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.11087
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3700000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.40962
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3850000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.347
actual force: n=  0 MOL[i].f[n]=  0.0280745167964
all forces: n= 

s=  0 force(s,n)=  (0.0280745167964-0j)
s=  1 force(s,n)=  (0.0147686000427-0j)
actual force: n=  1 MOL[i].f[n]=  0.00730302783512
all forces: n= 

s=  0 force(s,n)=  (0.00730302783512-0j)
s=  1 force(s,n)=  (0.022215295768-0j)
actual force: n=  2 MOL[i].f[n]=  -0.00211563581626
all forces: n= 

s=  0 force(s,n)=  (-0.00211563581626-0j)
s=  1 force(s,n)=  (0.0394188290367-0j)
actual force: n=  3 MOL[i].f[n]=  0.0850459195524
all forces: n= 

s=  0 force(s,n)=  (0.0850459195524-0j)
s=  1 force(s,n)=  (0.168718741741-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0252364276163
all forces: n= 

s=  0 force(s,n)=  (-0.0252364276163-0j)
s=  1 force(s,n)=  (0.0255428156289-0j)
actual force: n=  5 MOL[i].f[n]=  -0.109221773377
all forces: n= 

s=  0 force(s,n)=  (-0.109221773377-0j)
s=  1 force(s,n)=  (-0.106376101302-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0192339737118
all forces: n= 

s=  0 force(s,n)=  (-0.0192339737118-0j)
s=  1 force(s,n)=  (-0.135950522653-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0117685368561
all forces: n= 

s=  0 force(s,n)=  (-0.0117685368561-0j)
s=  1 force(s,n)=  (-0.0540038056664-0j)
actual force: n=  8 MOL[i].f[n]=  0.0415619712348
all forces: n= 

s=  0 force(s,n)=  (0.0415619712348-0j)
s=  1 force(s,n)=  (0.0510069233661-0j)
actual force: n=  9 MOL[i].f[n]=  -0.154359628709
all forces: n= 

s=  0 force(s,n)=  (-0.154359628709-0j)
s=  1 force(s,n)=  (-0.14510114816-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0747215036156
all forces: n= 

s=  0 force(s,n)=  (-0.0747215036156-0j)
s=  1 force(s,n)=  (-0.0847384821586-0j)
actual force: n=  11 MOL[i].f[n]=  0.0769281031977
all forces: n= 

s=  0 force(s,n)=  (0.0769281031977-0j)
s=  1 force(s,n)=  (0.0674970386636-0j)
actual force: n=  12 MOL[i].f[n]=  0.213063434297
all forces: n= 

s=  0 force(s,n)=  (0.213063434297-0j)
s=  1 force(s,n)=  (0.157420990207-0j)
actual force: n=  13 MOL[i].f[n]=  0.0626746944524
all forces: n= 

s=  0 force(s,n)=  (0.0626746944524-0j)
s=  1 force(s,n)=  (0.0232386407526-0j)
actual force: n=  14 MOL[i].f[n]=  -0.138384216764
all forces: n= 

s=  0 force(s,n)=  (-0.138384216764-0j)
s=  1 force(s,n)=  (-0.137350390657-0j)
actual force: n=  15 MOL[i].f[n]=  -0.13339198854
all forces: n= 

s=  0 force(s,n)=  (-0.13339198854-0j)
s=  1 force(s,n)=  (-0.083008454023-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0822127331238
all forces: n= 

s=  0 force(s,n)=  (-0.0822127331238-0j)
s=  1 force(s,n)=  (-0.06648905117-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0050268212944
all forces: n= 

s=  0 force(s,n)=  (-0.0050268212944-0j)
s=  1 force(s,n)=  (-0.0312365873051-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0319887599005
all forces: n= 

s=  0 force(s,n)=  (-0.0319887599005-0j)
s=  1 force(s,n)=  (-0.0311543715697-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0017054040921
all forces: n= 

s=  0 force(s,n)=  (-0.0017054040921-0j)
s=  1 force(s,n)=  (-0.00160520716936-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00976033497357
all forces: n= 

s=  0 force(s,n)=  (-0.00976033497357-0j)
s=  1 force(s,n)=  (-0.00770636052965-0j)
actual force: n=  21 MOL[i].f[n]=  0.0262360175725
all forces: n= 

s=  0 force(s,n)=  (0.0262360175725-0j)
s=  1 force(s,n)=  (0.0273361643266-0j)
actual force: n=  22 MOL[i].f[n]=  0.06032743934
all forces: n= 

s=  0 force(s,n)=  (0.06032743934-0j)
s=  1 force(s,n)=  (0.0562734305976-0j)
actual force: n=  23 MOL[i].f[n]=  0.0827323807784
all forces: n= 

s=  0 force(s,n)=  (0.0827323807784-0j)
s=  1 force(s,n)=  (0.0862551997725-0j)
actual force: n=  24 MOL[i].f[n]=  0.0345418327527
all forces: n= 

s=  0 force(s,n)=  (0.0345418327527-0j)
s=  1 force(s,n)=  (0.0346042928542-0j)
actual force: n=  25 MOL[i].f[n]=  0.030354846096
all forces: n= 

s=  0 force(s,n)=  (0.030354846096-0j)
s=  1 force(s,n)=  (0.0301827649737-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0328561272875
all forces: n= 

s=  0 force(s,n)=  (-0.0328561272875-0j)
s=  1 force(s,n)=  (-0.0318480642618-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00816465306739
all forces: n= 

s=  0 force(s,n)=  (-0.00816465306739-0j)
s=  1 force(s,n)=  (-0.00818536715282-0j)
actual force: n=  28 MOL[i].f[n]=  0.0257133641029
all forces: n= 

s=  0 force(s,n)=  (0.0257133641029-0j)
s=  1 force(s,n)=  (0.0254122914302-0j)
actual force: n=  29 MOL[i].f[n]=  0.0580610246623
all forces: n= 

s=  0 force(s,n)=  (0.0580610246623-0j)
s=  1 force(s,n)=  (0.0577782005361-0j)
actual force: n=  30 MOL[i].f[n]=  0.0151589079508
all forces: n= 

s=  0 force(s,n)=  (0.0151589079508-0j)
s=  1 force(s,n)=  (0.0142084947195-0j)
actual force: n=  31 MOL[i].f[n]=  0.00885763419666
all forces: n= 

s=  0 force(s,n)=  (0.00885763419666-0j)
s=  1 force(s,n)=  (0.0111667394985-0j)
actual force: n=  32 MOL[i].f[n]=  0.0188549075543
all forces: n= 

s=  0 force(s,n)=  (0.0188549075543-0j)
s=  1 force(s,n)=  (0.016435302511-0j)
actual force: n=  33 MOL[i].f[n]=  -0.078917334975
all forces: n= 

s=  0 force(s,n)=  (-0.078917334975-0j)
s=  1 force(s,n)=  (0.0292402319368-0j)
actual force: n=  34 MOL[i].f[n]=  0.00845892421984
all forces: n= 

s=  0 force(s,n)=  (0.00845892421984-0j)
s=  1 force(s,n)=  (0.019215421669-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0107251925775
all forces: n= 

s=  0 force(s,n)=  (-0.0107251925775-0j)
s=  1 force(s,n)=  (0.0615150648709-0j)
actual force: n=  36 MOL[i].f[n]=  0.0325616775205
all forces: n= 

s=  0 force(s,n)=  (0.0325616775205-0j)
s=  1 force(s,n)=  (0.0178042099985-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0414891545977
all forces: n= 

s=  0 force(s,n)=  (-0.0414891545977-0j)
s=  1 force(s,n)=  (-0.0397940147985-0j)
actual force: n=  38 MOL[i].f[n]=  0.0282336574926
all forces: n= 

s=  0 force(s,n)=  (0.0282336574926-0j)
s=  1 force(s,n)=  (0.029621523163-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0442583285344
all forces: n= 

s=  0 force(s,n)=  (-0.0442583285344-0j)
s=  1 force(s,n)=  (-0.145468382189-0j)
actual force: n=  40 MOL[i].f[n]=  0.138899381346
all forces: n= 

s=  0 force(s,n)=  (0.138899381346-0j)
s=  1 force(s,n)=  (0.117943536248-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0370811461475
all forces: n= 

s=  0 force(s,n)=  (-0.0370811461475-0j)
s=  1 force(s,n)=  (-0.134322122283-0j)
actual force: n=  42 MOL[i].f[n]=  0.0704171015802
all forces: n= 

s=  0 force(s,n)=  (0.0704171015802-0j)
s=  1 force(s,n)=  (0.0869717326911-0j)
actual force: n=  43 MOL[i].f[n]=  -0.115171213274
all forces: n= 

s=  0 force(s,n)=  (-0.115171213274-0j)
s=  1 force(s,n)=  (-0.108862824656-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0088329621378
all forces: n= 

s=  0 force(s,n)=  (-0.0088329621378-0j)
s=  1 force(s,n)=  (-0.0014043032308-0j)
actual force: n=  45 MOL[i].f[n]=  0.0138504865102
all forces: n= 

s=  0 force(s,n)=  (0.0138504865102-0j)
s=  1 force(s,n)=  (0.0464976287053-0j)
actual force: n=  46 MOL[i].f[n]=  0.0578845036637
all forces: n= 

s=  0 force(s,n)=  (0.0578845036637-0j)
s=  1 force(s,n)=  (0.0712682061956-0j)
actual force: n=  47 MOL[i].f[n]=  0.119269420196
all forces: n= 

s=  0 force(s,n)=  (0.119269420196-0j)
s=  1 force(s,n)=  (0.111094836463-0j)
actual force: n=  48 MOL[i].f[n]=  0.0446452277359
all forces: n= 

s=  0 force(s,n)=  (0.0446452277359-0j)
s=  1 force(s,n)=  (0.0303913176503-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0390906610015
all forces: n= 

s=  0 force(s,n)=  (-0.0390906610015-0j)
s=  1 force(s,n)=  (-0.0317871539765-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0477372582198
all forces: n= 

s=  0 force(s,n)=  (-0.0477372582198-0j)
s=  1 force(s,n)=  (-0.0453816074929-0j)
actual force: n=  51 MOL[i].f[n]=  -0.066785220867
all forces: n= 

s=  0 force(s,n)=  (-0.066785220867-0j)
s=  1 force(s,n)=  (-0.0659657235845-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0266524404979
all forces: n= 

s=  0 force(s,n)=  (-0.0266524404979-0j)
s=  1 force(s,n)=  (-0.028798755094-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0997567347618
all forces: n= 

s=  0 force(s,n)=  (-0.0997567347618-0j)
s=  1 force(s,n)=  (-0.0921720546179-0j)
actual force: n=  54 MOL[i].f[n]=  -0.057732288986
all forces: n= 

s=  0 force(s,n)=  (-0.057732288986-0j)
s=  1 force(s,n)=  (-0.0521583557303-0j)
actual force: n=  55 MOL[i].f[n]=  0.00583091272594
all forces: n= 

s=  0 force(s,n)=  (0.00583091272594-0j)
s=  1 force(s,n)=  (0.00205747301298-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0298926833225
all forces: n= 

s=  0 force(s,n)=  (-0.0298926833225-0j)
s=  1 force(s,n)=  (-0.0444035326352-0j)
actual force: n=  57 MOL[i].f[n]=  0.0161713406298
all forces: n= 

s=  0 force(s,n)=  (0.0161713406298-0j)
s=  1 force(s,n)=  (0.017543648304-0j)
actual force: n=  58 MOL[i].f[n]=  0.013345483065
all forces: n= 

s=  0 force(s,n)=  (0.013345483065-0j)
s=  1 force(s,n)=  (0.0118405460733-0j)
actual force: n=  59 MOL[i].f[n]=  0.0817834518497
all forces: n= 

s=  0 force(s,n)=  (0.0817834518497-0j)
s=  1 force(s,n)=  (0.0812112340224-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0636119918526
all forces: n= 

s=  0 force(s,n)=  (-0.0636119918526-0j)
s=  1 force(s,n)=  (-0.0624875104896-0j)
actual force: n=  61 MOL[i].f[n]=  0.0413064659259
all forces: n= 

s=  0 force(s,n)=  (0.0413064659259-0j)
s=  1 force(s,n)=  (0.0353475677271-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0128662578411
all forces: n= 

s=  0 force(s,n)=  (-0.0128662578411-0j)
s=  1 force(s,n)=  (-0.0102400246937-0j)
actual force: n=  63 MOL[i].f[n]=  -0.00115538277057
all forces: n= 

s=  0 force(s,n)=  (-0.00115538277057-0j)
s=  1 force(s,n)=  (-0.00250230823735-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0241130365156
all forces: n= 

s=  0 force(s,n)=  (-0.0241130365156-0j)
s=  1 force(s,n)=  (-0.021280919759-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0127367990553
all forces: n= 

s=  0 force(s,n)=  (-0.0127367990553-0j)
s=  1 force(s,n)=  (-0.0126731913339-0j)
actual force: n=  66 MOL[i].f[n]=  0.0450407280065
all forces: n= 

s=  0 force(s,n)=  (0.0450407280065-0j)
s=  1 force(s,n)=  (0.0499871445504-0j)
actual force: n=  67 MOL[i].f[n]=  -0.014241599068
all forces: n= 

s=  0 force(s,n)=  (-0.014241599068-0j)
s=  1 force(s,n)=  (-0.00947750700716-0j)
actual force: n=  68 MOL[i].f[n]=  0.063085882148
all forces: n= 

s=  0 force(s,n)=  (0.063085882148-0j)
s=  1 force(s,n)=  (0.0674264599842-0j)
actual force: n=  69 MOL[i].f[n]=  0.00995986094859
all forces: n= 

s=  0 force(s,n)=  (0.00995986094859-0j)
s=  1 force(s,n)=  (0.0111538171762-0j)
actual force: n=  70 MOL[i].f[n]=  0.0139781227795
all forces: n= 

s=  0 force(s,n)=  (0.0139781227795-0j)
s=  1 force(s,n)=  (0.0115452804557-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00313312672512
all forces: n= 

s=  0 force(s,n)=  (-0.00313312672512-0j)
s=  1 force(s,n)=  (-0.00296853504198-0j)
actual force: n=  72 MOL[i].f[n]=  0.00287381512029
all forces: n= 

s=  0 force(s,n)=  (0.00287381512029-0j)
s=  1 force(s,n)=  (0.0026139954178-0j)
actual force: n=  73 MOL[i].f[n]=  0.00667436775917
all forces: n= 

s=  0 force(s,n)=  (0.00667436775917-0j)
s=  1 force(s,n)=  (0.00643977127978-0j)
actual force: n=  74 MOL[i].f[n]=  0.00774034137566
all forces: n= 

s=  0 force(s,n)=  (0.00774034137566-0j)
s=  1 force(s,n)=  (0.00754501947557-0j)
actual force: n=  75 MOL[i].f[n]=  0.0219586849403
all forces: n= 

s=  0 force(s,n)=  (0.0219586849403-0j)
s=  1 force(s,n)=  (0.0227211334681-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0252064572496
all forces: n= 

s=  0 force(s,n)=  (-0.0252064572496-0j)
s=  1 force(s,n)=  (-0.0228520598557-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0181240701874
all forces: n= 

s=  0 force(s,n)=  (-0.0181240701874-0j)
s=  1 force(s,n)=  (-0.0187227564803-0j)
half  4.67930459241 -15.3465527054 0.0850459195524 -113.565682384
end  4.67930459241 -14.4960935099 0.0850459195524 0.215976950033
Hopping probability matrix = 

     0.53940132     0.46059868
     0.57877200     0.42122800
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.67930459241 -14.4960935099 0.0850459195524
n= 0 D(0,1,n)=  5.68086984187
n= 1 D(0,1,n)=  -3.46801910224
n= 2 D(0,1,n)=  -1.91626989465
n= 3 D(0,1,n)=  -1.41666216205
n= 4 D(0,1,n)=  6.09444748694
n= 5 D(0,1,n)=  10.0386363958
n= 6 D(0,1,n)=  -1.22633527144
n= 7 D(0,1,n)=  -0.993105052137
n= 8 D(0,1,n)=  0.419881263997
n= 9 D(0,1,n)=  2.5767172369
n= 10 D(0,1,n)=  2.50757481206
n= 11 D(0,1,n)=  5.95779786751
n= 12 D(0,1,n)=  -3.24086595019
n= 13 D(0,1,n)=  5.23440553627
n= 14 D(0,1,n)=  1.81980632993
n= 15 D(0,1,n)=  -1.64147685729
n= 16 D(0,1,n)=  -1.12112406475
n= 17 D(0,1,n)=  -5.97068554675
n= 18 D(0,1,n)=  -1.39632900849
n= 19 D(0,1,n)=  -0.813283203991
n= 20 D(0,1,n)=  1.5124884354
n= 21 D(0,1,n)=  -0.776889293929
n= 22 D(0,1,n)=  -4.9580371514
n= 23 D(0,1,n)=  -1.96919339069
n= 24 D(0,1,n)=  1.14798755202
n= 25 D(0,1,n)=  -0.0531086417278
n= 26 D(0,1,n)=  0.313544652077
n= 27 D(0,1,n)=  -0.673490553465
n= 28 D(0,1,n)=  -0.634087431798
n= 29 D(0,1,n)=  -0.931011104667
n= 30 D(0,1,n)=  -0.367571387035
n= 31 D(0,1,n)=  -0.125534523574
n= 32 D(0,1,n)=  0.129857909901
n= 33 D(0,1,n)=  2.78375109538
n= 34 D(0,1,n)=  3.67251851604
n= 35 D(0,1,n)=  -14.6168019593
n= 36 D(0,1,n)=  -1.40126824432
n= 37 D(0,1,n)=  0.775875047967
n= 38 D(0,1,n)=  1.0627276797
n= 39 D(0,1,n)=  10.6199702881
n= 40 D(0,1,n)=  -3.37542215585
n= 41 D(0,1,n)=  9.31169763163
n= 42 D(0,1,n)=  -0.20217549828
n= 43 D(0,1,n)=  -1.86236444557
n= 44 D(0,1,n)=  0.157558194792
n= 45 D(0,1,n)=  -9.56527942581
n= 46 D(0,1,n)=  1.87172279025
n= 47 D(0,1,n)=  -10.1212127629
n= 48 D(0,1,n)=  4.75637347894
n= 49 D(0,1,n)=  0.295442892937
n= 50 D(0,1,n)=  -3.42189036478
n= 51 D(0,1,n)=  -9.8176586351
n= 52 D(0,1,n)=  -7.33822298185
n= 53 D(0,1,n)=  12.1385755464
n= 54 D(0,1,n)=  -0.964632814636
n= 55 D(0,1,n)=  -1.71853665901
n= 56 D(0,1,n)=  16.4120948729
n= 57 D(0,1,n)=  -1.29345633049
n= 58 D(0,1,n)=  -0.180035816676
n= 59 D(0,1,n)=  -2.00516672629
n= 60 D(0,1,n)=  9.42169763991
n= 61 D(0,1,n)=  2.06030910112
n= 62 D(0,1,n)=  -6.31382090309
n= 63 D(0,1,n)=  1.71612384553
n= 64 D(0,1,n)=  1.28785624828
n= 65 D(0,1,n)=  0.415335319614
n= 66 D(0,1,n)=  -19.3465168517
n= 67 D(0,1,n)=  -2.87249900757
n= 68 D(0,1,n)=  -14.8790633113
n= 69 D(0,1,n)=  13.8505367781
n= 70 D(0,1,n)=  6.43545595743
n= 71 D(0,1,n)=  3.59956474859
n= 72 D(0,1,n)=  0.767345517046
n= 73 D(0,1,n)=  -0.341176652844
n= 74 D(0,1,n)=  -2.11579283851
n= 75 D(0,1,n)=  0.00923501041264
n= 76 D(0,1,n)=  -0.381051498306
n= 77 D(0,1,n)=  0.971341954569
v=  [0.00031030782911590479, 0.00060750910599864075, 0.00050015434748115956, -0.00062324924835719016, 0.00048764219535580243, -0.00042511765049658203, 0.00062526052876908786, 0.00027962624918358804, -0.00012764387692478123, -0.00040964725108965462, -0.00031500289482613104, -0.00045998602943994415, 0.00095227650112239309, -0.00070891612597186182, 0.00037813281550609607, -0.00077009808930070885, -7.2830824745194223e-05, -0.0004262280184549354, -0.0012780529020525472, -0.0027960583839508296, 0.0023048214362463007, -2.3417623345792988e-05, -0.00080637984926875566, -0.00064055980849038159, -0.00031465910411423157, 0.0017234438850661862, 0.00019975997734212564, -0.00092488465624031388, -0.0030046689474841257, 0.0016075657557925939, -0.00096397906582620701, 0.00020829078016721306, -0.0004796224317786143, -0.00045251594844274921, -0.00052288498978321225, 0.00051333527443741405, 0.00035616360206003279, 0.0014423050198197915, -0.0012515680497510256, 0.00059309451673991871, 0.0005134581636069553, -0.00026116536853548023, 0.0013920715890756001, -0.0023746908425164377, 0.001345639195558407, -0.00011789594751686527, 0.00027030718567437053, -4.506143197829641e-05, 0.00050558797650031187, 0.00020607678662193797, -0.00029164513379651146, 1.802345889423195e-05, -0.00064692796793059033, 3.234524888242622e-05, -0.001178989858594888, 0.00092937437111014246, 0.00053265548017451965, 0.0017880408212583405, -0.0016082045191850454, -0.0034100635959289248, -5.7417891201683295e-05, 0.00080069508796575461, -0.00014286482535692626, -0.0033216116723792928, -0.0020176371662515694, 0.0011258675553659772, 0.00071699874923511324, -0.00089009481019253244, 0.00030569908054521973, 0.0016843061846925455, 0.00098398123242621227, -0.0021320651611634041, 0.00014032912742997127, -5.0984352199200914e-05, -0.00075643581936104176, -0.00014411970049104411, -0.0028583770867866452, 0.00060293948502374646]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999739
Pold_max = 1.9998540
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9998540
den_err = 1.9996812
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999903
Pold_max = 1.9999739
den_err = 1.9999167
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999995
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999923
Pold_max = 1.9999903
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999937
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999923
Pold_max = 1.9999923
den_err = 1.9999937
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999765
Pold_max = 1.9999998
den_err = 0.39999875
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999063
Pold_max = 1.6007046
den_err = 0.31999367
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9219895
Pold_max = 1.5695329
den_err = 0.25598090
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5267338
Pold_max = 1.4982922
den_err = 0.18865339
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4868122
Pold_max = 1.4481950
den_err = 0.13594571
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4586048
Pold_max = 1.3855580
den_err = 0.10940233
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4386930
Pold_max = 1.3439321
den_err = 0.087810413
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4245169
Pold_max = 1.3605467
den_err = 0.070413251
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4143030
Pold_max = 1.3722421
den_err = 0.056440587
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4070433
Pold_max = 1.3804459
den_err = 0.045232944
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4043051
Pold_max = 1.3861555
den_err = 0.036248547
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4025693
Pold_max = 1.3900757
den_err = 0.029048502
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4015259
Pold_max = 1.3927085
den_err = 0.023399127
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4009627
Pold_max = 1.3944146
den_err = 0.019203113
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4007326
Pold_max = 1.3954542
den_err = 0.015790567
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4007323
Pold_max = 1.3960164
den_err = 0.013013301
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4008889
Pold_max = 1.3962386
den_err = 0.010750705
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4011504
Pold_max = 1.3962211
den_err = 0.0089049897
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4014799
Pold_max = 1.3960375
den_err = 0.0073970294
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4018508
Pold_max = 1.3957413
den_err = 0.0061628684
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4022442
Pold_max = 1.3964406
den_err = 0.0051508362
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4026467
Pold_max = 1.3975227
den_err = 0.0043191904
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4030488
Pold_max = 1.3984670
den_err = 0.0036342024
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4034439
Pold_max = 1.3993029
den_err = 0.0030686078
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4038276
Pold_max = 1.4000521
den_err = 0.0026003548
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4041969
Pold_max = 1.4007305
den_err = 0.0022115951
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4045500
Pold_max = 1.4013499
den_err = 0.0018878703
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4048858
Pold_max = 1.4019193
den_err = 0.0016174566
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4052039
Pold_max = 1.4024454
den_err = 0.0013908369
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4055043
Pold_max = 1.4029335
den_err = 0.0012002761
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4057874
Pold_max = 1.4033876
den_err = 0.0010394787
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4060534
Pold_max = 1.4038109
den_err = 0.00090331310
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4063032
Pold_max = 1.4042062
den_err = 0.00078758944
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4065373
Pold_max = 1.4045757
den_err = 0.00068888061
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4067566
Pold_max = 1.4049212
den_err = 0.00060437787
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4069617
Pold_max = 1.4052444
den_err = 0.00053177440
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4071535
Pold_max = 1.4055468
den_err = 0.00046917126
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4073327
Pold_max = 1.4058298
den_err = 0.00041500144
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4075002
Pold_max = 1.4060946
den_err = 0.00036796848
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4076565
Pold_max = 1.4063422
den_err = 0.00032699682
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4078024
Pold_max = 1.4065738
den_err = 0.00029119153
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4079385
Pold_max = 1.4067903
den_err = 0.00025980571
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4080655
Pold_max = 1.4069927
den_err = 0.00023221404
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4081840
Pold_max = 1.4071819
den_err = 0.00020789125
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4082945
Pold_max = 1.4073586
den_err = 0.00018639461
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4083976
Pold_max = 1.4075237
den_err = 0.00016734969
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4084937
Pold_max = 1.4076779
den_err = 0.00015043868
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4085833
Pold_max = 1.4078218
den_err = 0.00013539089
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4086669
Pold_max = 1.4079562
den_err = 0.00012542581
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4087448
Pold_max = 1.4080816
den_err = 0.00011705121
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4088174
Pold_max = 1.4081987
den_err = 0.00010922083
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4088851
Pold_max = 1.4083079
den_err = 0.00010190183
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4089482
Pold_max = 1.4084098
den_err = 9.5062972e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4090071
Pold_max = 1.4085049
den_err = 8.8674584e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4090619
Pold_max = 1.4085935
den_err = 8.2708551e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4091131
Pold_max = 1.4086762
den_err = 7.7138252e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4091607
Pold_max = 1.4087534
den_err = 7.1938526e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4092052
Pold_max = 1.4088253
den_err = 6.7085629e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4092466
Pold_max = 1.4088924
den_err = 6.2557175e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4092852
Pold_max = 1.4089550
den_err = 5.8332092e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4093213
Pold_max = 1.4090133
den_err = 5.4390564e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4093548
Pold_max = 1.4090677
den_err = 5.0713976e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4093861
Pold_max = 1.4091184
den_err = 4.7284857e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4094153
Pold_max = 1.4091657
den_err = 4.4086823e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4094425
Pold_max = 1.4092098
den_err = 4.1104521e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4094678
Pold_max = 1.4092509
den_err = 3.8323575e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4094915
Pold_max = 1.4092892
den_err = 3.5730529e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4095135
Pold_max = 1.4093249
den_err = 3.3312798e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4095341
Pold_max = 1.4093582
den_err = 3.1058617e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4095532
Pold_max = 1.4093893
den_err = 2.8956989e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4095711
Pold_max = 1.4094183
den_err = 2.6997641e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4095878
Pold_max = 1.4094453
den_err = 2.5170979e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4096033
Pold_max = 1.4094704
den_err = 2.3468047e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4096178
Pold_max = 1.4094939
den_err = 2.1880483e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4096313
Pold_max = 1.4095158
den_err = 2.0400485e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4096439
Pold_max = 1.4095362
den_err = 1.9020775e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4096556
Pold_max = 1.4095552
den_err = 1.7734559e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4096666
Pold_max = 1.4095729
den_err = 1.6535505e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4096768
Pold_max = 1.4095895
den_err = 1.5417705e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4096863
Pold_max = 1.4096049
den_err = 1.4375649e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4096952
Pold_max = 1.4096193
den_err = 1.3404202e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4097034
Pold_max = 1.4096327
den_err = 1.2498573e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4097112
Pold_max = 1.4096452
den_err = 1.1654297e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4097183
Pold_max = 1.4096568
den_err = 1.0867212e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4097251
Pold_max = 1.4096677
den_err = 1.0133436e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.4097313
Pold_max = 1.4096778
den_err = 9.4493532e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8790000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7290000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.06688
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.36912
Resetting to ground state, time = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3080000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.254
actual force: n=  0 MOL[i].f[n]=  -0.00862220789715
all forces: n= 

s=  0 force(s,n)=  (-0.00862220789715-0j)
s=  1 force(s,n)=  (-0.0215420642655-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0220447067141
all forces: n= 

s=  0 force(s,n)=  (-0.0220447067141-0j)
s=  1 force(s,n)=  (0.00348977752343-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0287770743584
all forces: n= 

s=  0 force(s,n)=  (-0.0287770743584-0j)
s=  1 force(s,n)=  (0.0272059397303-0j)
actual force: n=  3 MOL[i].f[n]=  0.106591796513
all forces: n= 

s=  0 force(s,n)=  (0.106591796513-0j)
s=  1 force(s,n)=  (0.181204171401-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0190650884831
all forces: n= 

s=  0 force(s,n)=  (-0.0190650884831-0j)
s=  1 force(s,n)=  (0.0213620326366-0j)
actual force: n=  5 MOL[i].f[n]=  -0.11611801372
all forces: n= 

s=  0 force(s,n)=  (-0.11611801372-0j)
s=  1 force(s,n)=  (-0.120580334401-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0634802710047
all forces: n= 

s=  0 force(s,n)=  (-0.0634802710047-0j)
s=  1 force(s,n)=  (-0.164030959033-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0370036314425
all forces: n= 

s=  0 force(s,n)=  (-0.0370036314425-0j)
s=  1 force(s,n)=  (-0.0663234997369-0j)
actual force: n=  8 MOL[i].f[n]=  0.0422289080026
all forces: n= 

s=  0 force(s,n)=  (0.0422289080026-0j)
s=  1 force(s,n)=  (0.0641323893051-0j)
actual force: n=  9 MOL[i].f[n]=  -0.139399240489
all forces: n= 

s=  0 force(s,n)=  (-0.139399240489-0j)
s=  1 force(s,n)=  (-0.128961518177-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0539402060293
all forces: n= 

s=  0 force(s,n)=  (-0.0539402060293-0j)
s=  1 force(s,n)=  (-0.0727007909826-0j)
actual force: n=  11 MOL[i].f[n]=  0.0877841297483
all forces: n= 

s=  0 force(s,n)=  (0.0877841297483-0j)
s=  1 force(s,n)=  (0.0618857187017-0j)
actual force: n=  12 MOL[i].f[n]=  0.191485469274
all forces: n= 

s=  0 force(s,n)=  (0.191485469274-0j)
s=  1 force(s,n)=  (0.138770623263-0j)
actual force: n=  13 MOL[i].f[n]=  0.0536965959616
all forces: n= 

s=  0 force(s,n)=  (0.0536965959616-0j)
s=  1 force(s,n)=  (0.0206757055894-0j)
actual force: n=  14 MOL[i].f[n]=  -0.137693179231
all forces: n= 

s=  0 force(s,n)=  (-0.137693179231-0j)
s=  1 force(s,n)=  (-0.127742364263-0j)
actual force: n=  15 MOL[i].f[n]=  -0.114346228521
all forces: n= 

s=  0 force(s,n)=  (-0.114346228521-0j)
s=  1 force(s,n)=  (-0.0743161077455-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0631737501463
all forces: n= 

s=  0 force(s,n)=  (-0.0631737501463-0j)
s=  1 force(s,n)=  (-0.0593368768606-0j)
actual force: n=  17 MOL[i].f[n]=  0.0189446443222
all forces: n= 

s=  0 force(s,n)=  (0.0189446443222-0j)
s=  1 force(s,n)=  (-0.0197735982498-0j)
actual force: n=  18 MOL[i].f[n]=  -0.00226223358999
all forces: n= 

s=  0 force(s,n)=  (-0.00226223358999-0j)
s=  1 force(s,n)=  (-0.0010452437317-0j)
actual force: n=  19 MOL[i].f[n]=  0.0120842189539
all forces: n= 

s=  0 force(s,n)=  (0.0120842189539-0j)
s=  1 force(s,n)=  (0.01121987649-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00795604319161
all forces: n= 

s=  0 force(s,n)=  (-0.00795604319161-0j)
s=  1 force(s,n)=  (-0.0050644482871-0j)
actual force: n=  21 MOL[i].f[n]=  0.0286802518368
all forces: n= 

s=  0 force(s,n)=  (0.0286802518368-0j)
s=  1 force(s,n)=  (0.0297782513175-0j)
actual force: n=  22 MOL[i].f[n]=  0.0673698395619
all forces: n= 

s=  0 force(s,n)=  (0.0673698395619-0j)
s=  1 force(s,n)=  (0.0637024414386-0j)
actual force: n=  23 MOL[i].f[n]=  0.0960471529833
all forces: n= 

s=  0 force(s,n)=  (0.0960471529833-0j)
s=  1 force(s,n)=  (0.0995852086109-0j)
actual force: n=  24 MOL[i].f[n]=  0.0266646958096
all forces: n= 

s=  0 force(s,n)=  (0.0266646958096-0j)
s=  1 force(s,n)=  (0.0269317370355-0j)
actual force: n=  25 MOL[i].f[n]=  0.0213168341701
all forces: n= 

s=  0 force(s,n)=  (0.0213168341701-0j)
s=  1 force(s,n)=  (0.0208588008983-0j)
actual force: n=  26 MOL[i].f[n]=  -0.031531290593
all forces: n= 

s=  0 force(s,n)=  (-0.031531290593-0j)
s=  1 force(s,n)=  (-0.0305616641327-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00413770523422
all forces: n= 

s=  0 force(s,n)=  (-0.00413770523422-0j)
s=  1 force(s,n)=  (-0.00386952240934-0j)
actual force: n=  28 MOL[i].f[n]=  0.0314522340038
all forces: n= 

s=  0 force(s,n)=  (0.0314522340038-0j)
s=  1 force(s,n)=  (0.0301650283576-0j)
actual force: n=  29 MOL[i].f[n]=  0.0597886864954
all forces: n= 

s=  0 force(s,n)=  (0.0597886864954-0j)
s=  1 force(s,n)=  (0.0600084850845-0j)
actual force: n=  30 MOL[i].f[n]=  0.0169140897689
all forces: n= 

s=  0 force(s,n)=  (0.0169140897689-0j)
s=  1 force(s,n)=  (0.0154393771275-0j)
actual force: n=  31 MOL[i].f[n]=  0.0085344841702
all forces: n= 

s=  0 force(s,n)=  (0.0085344841702-0j)
s=  1 force(s,n)=  (0.011857781244-0j)
actual force: n=  32 MOL[i].f[n]=  0.0179291971239
all forces: n= 

s=  0 force(s,n)=  (0.0179291971239-0j)
s=  1 force(s,n)=  (0.0146474494079-0j)
actual force: n=  33 MOL[i].f[n]=  -0.07388878044
all forces: n= 

s=  0 force(s,n)=  (-0.07388878044-0j)
s=  1 force(s,n)=  (0.0366895284425-0j)
actual force: n=  34 MOL[i].f[n]=  0.0225481925657
all forces: n= 

s=  0 force(s,n)=  (0.0225481925657-0j)
s=  1 force(s,n)=  (0.0369960510846-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0487832719964
all forces: n= 

s=  0 force(s,n)=  (-0.0487832719964-0j)
s=  1 force(s,n)=  (0.0263768216178-0j)
actual force: n=  36 MOL[i].f[n]=  0.0421463274676
all forces: n= 

s=  0 force(s,n)=  (0.0421463274676-0j)
s=  1 force(s,n)=  (0.0262346469365-0j)
actual force: n=  37 MOL[i].f[n]=  -0.055653891868
all forces: n= 

s=  0 force(s,n)=  (-0.055653891868-0j)
s=  1 force(s,n)=  (-0.0543245283797-0j)
actual force: n=  38 MOL[i].f[n]=  0.0333714675096
all forces: n= 

s=  0 force(s,n)=  (0.0333714675096-0j)
s=  1 force(s,n)=  (0.0348565388928-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0213822111022
all forces: n= 

s=  0 force(s,n)=  (-0.0213822111022-0j)
s=  1 force(s,n)=  (-0.124990969564-0j)
actual force: n=  40 MOL[i].f[n]=  0.0787990924399
all forces: n= 

s=  0 force(s,n)=  (0.0787990924399-0j)
s=  1 force(s,n)=  (0.055541541406-0j)
actual force: n=  41 MOL[i].f[n]=  -0.00210280557047
all forces: n= 

s=  0 force(s,n)=  (-0.00210280557047-0j)
s=  1 force(s,n)=  (-0.102467499474-0j)
actual force: n=  42 MOL[i].f[n]=  0.0366580434358
all forces: n= 

s=  0 force(s,n)=  (0.0366580434358-0j)
s=  1 force(s,n)=  (0.0535624280327-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0551927655256
all forces: n= 

s=  0 force(s,n)=  (-0.0551927655256-0j)
s=  1 force(s,n)=  (-0.0490036578382-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0211983729945
all forces: n= 

s=  0 force(s,n)=  (-0.0211983729945-0j)
s=  1 force(s,n)=  (-0.0132548169302-0j)
actual force: n=  45 MOL[i].f[n]=  0.0336175766645
all forces: n= 

s=  0 force(s,n)=  (0.0336175766645-0j)
s=  1 force(s,n)=  (0.0624609339088-0j)
actual force: n=  46 MOL[i].f[n]=  0.0555219118508
all forces: n= 

s=  0 force(s,n)=  (0.0555219118508-0j)
s=  1 force(s,n)=  (0.0699000445843-0j)
actual force: n=  47 MOL[i].f[n]=  0.109989315115
all forces: n= 

s=  0 force(s,n)=  (0.109989315115-0j)
s=  1 force(s,n)=  (0.0991361860632-0j)
actual force: n=  48 MOL[i].f[n]=  0.0155559476875
all forces: n= 

s=  0 force(s,n)=  (0.0155559476875-0j)
s=  1 force(s,n)=  (0.00416021531335-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0437150971086
all forces: n= 

s=  0 force(s,n)=  (-0.0437150971086-0j)
s=  1 force(s,n)=  (-0.0366432206857-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0484507702779
all forces: n= 

s=  0 force(s,n)=  (-0.0484507702779-0j)
s=  1 force(s,n)=  (-0.0469037579637-0j)
actual force: n=  51 MOL[i].f[n]=  -0.10863329841
all forces: n= 

s=  0 force(s,n)=  (-0.10863329841-0j)
s=  1 force(s,n)=  (-0.102860796966-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0370563829414
all forces: n= 

s=  0 force(s,n)=  (-0.0370563829414-0j)
s=  1 force(s,n)=  (-0.0395412330746-0j)
actual force: n=  53 MOL[i].f[n]=  -0.111340897835
all forces: n= 

s=  0 force(s,n)=  (-0.111340897835-0j)
s=  1 force(s,n)=  (-0.104640590694-0j)
actual force: n=  54 MOL[i].f[n]=  -6.3839251486e-05
all forces: n= 

s=  0 force(s,n)=  (-6.3839251486e-05-0j)
s=  1 force(s,n)=  (0.00191922343143-0j)
actual force: n=  55 MOL[i].f[n]=  0.00751908008895
all forces: n= 

s=  0 force(s,n)=  (0.00751908008895-0j)
s=  1 force(s,n)=  (0.00338039878974-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0539873514025
all forces: n= 

s=  0 force(s,n)=  (-0.0539873514025-0j)
s=  1 force(s,n)=  (-0.0714595942267-0j)
actual force: n=  57 MOL[i].f[n]=  0.0203143053614
all forces: n= 

s=  0 force(s,n)=  (0.0203143053614-0j)
s=  1 force(s,n)=  (0.0217848563232-0j)
actual force: n=  58 MOL[i].f[n]=  0.0200379380547
all forces: n= 

s=  0 force(s,n)=  (0.0200379380547-0j)
s=  1 force(s,n)=  (0.0186481763173-0j)
actual force: n=  59 MOL[i].f[n]=  0.110854042422
all forces: n= 

s=  0 force(s,n)=  (0.110854042422-0j)
s=  1 force(s,n)=  (0.110259256324-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0529733021284
all forces: n= 

s=  0 force(s,n)=  (-0.0529733021284-0j)
s=  1 force(s,n)=  (-0.0565246876434-0j)
actual force: n=  61 MOL[i].f[n]=  0.0326115950745
all forces: n= 

s=  0 force(s,n)=  (0.0326115950745-0j)
s=  1 force(s,n)=  (0.0264107406858-0j)
actual force: n=  62 MOL[i].f[n]=  -0.011659528355
all forces: n= 

s=  0 force(s,n)=  (-0.011659528355-0j)
s=  1 force(s,n)=  (-0.00742215241786-0j)
actual force: n=  63 MOL[i].f[n]=  0.0481711171418
all forces: n= 

s=  0 force(s,n)=  (0.0481711171418-0j)
s=  1 force(s,n)=  (0.0468488343284-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00696239245258
all forces: n= 

s=  0 force(s,n)=  (-0.00696239245258-0j)
s=  1 force(s,n)=  (-0.00340714759033-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00500413952258
all forces: n= 

s=  0 force(s,n)=  (-0.00500413952258-0j)
s=  1 force(s,n)=  (-0.00493233903178-0j)
actual force: n=  66 MOL[i].f[n]=  0.0161537189124
all forces: n= 

s=  0 force(s,n)=  (0.0161537189124-0j)
s=  1 force(s,n)=  (0.0247239134061-0j)
actual force: n=  67 MOL[i].f[n]=  -0.00981230591834
all forces: n= 

s=  0 force(s,n)=  (-0.00981230591834-0j)
s=  1 force(s,n)=  (-0.00427617682502-0j)
actual force: n=  68 MOL[i].f[n]=  0.0551030201346
all forces: n= 

s=  0 force(s,n)=  (0.0551030201346-0j)
s=  1 force(s,n)=  (0.0647850035192-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0244993240178
all forces: n= 

s=  0 force(s,n)=  (-0.0244993240178-0j)
s=  1 force(s,n)=  (-0.0234825839181-0j)
actual force: n=  70 MOL[i].f[n]=  0.00905141947285
all forces: n= 

s=  0 force(s,n)=  (0.00905141947285-0j)
s=  1 force(s,n)=  (0.00660927896103-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00324380189291
all forces: n= 

s=  0 force(s,n)=  (-0.00324380189291-0j)
s=  1 force(s,n)=  (-0.00325863616514-0j)
actual force: n=  72 MOL[i].f[n]=  0.00527620805655
all forces: n= 

s=  0 force(s,n)=  (0.00527620805655-0j)
s=  1 force(s,n)=  (0.00504306669659-0j)
actual force: n=  73 MOL[i].f[n]=  0.00735680774095
all forces: n= 

s=  0 force(s,n)=  (0.00735680774095-0j)
s=  1 force(s,n)=  (0.0071229837354-0j)
actual force: n=  74 MOL[i].f[n]=  0.0159273499774
all forces: n= 

s=  0 force(s,n)=  (0.0159273499774-0j)
s=  1 force(s,n)=  (0.0157703838095-0j)
actual force: n=  75 MOL[i].f[n]=  0.0254590941553
all forces: n= 

s=  0 force(s,n)=  (0.0254590941553-0j)
s=  1 force(s,n)=  (0.0260726464903-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0242800254799
all forces: n= 

s=  0 force(s,n)=  (-0.0242800254799-0j)
s=  1 force(s,n)=  (-0.0223835277685-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0201213728946
all forces: n= 

s=  0 force(s,n)=  (-0.0201213728946-0j)
s=  1 force(s,n)=  (-0.0205875848294-0j)
half  4.66683960744 -13.6456343144 0.106591796513 -113.56802676
end  4.66683960744 -12.5797163492 0.106591796513 0.217955326365
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.66683960744 -12.5797163492 0.106591796513
n= 0 D(0,1,n)=  -5.58508600634
n= 1 D(0,1,n)=  -11.4342297771
n= 2 D(0,1,n)=  -0.691806708503
n= 3 D(0,1,n)=  0.710433955396
n= 4 D(0,1,n)=  4.28530228773
n= 5 D(0,1,n)=  7.34331303331
n= 6 D(0,1,n)=  -0.0778971439986
n= 7 D(0,1,n)=  -1.82880749234
n= 8 D(0,1,n)=  -3.94458414384
n= 9 D(0,1,n)=  8.55138788007
n= 10 D(0,1,n)=  -9.59856087209
n= 11 D(0,1,n)=  -0.785323916362
n= 12 D(0,1,n)=  -2.6919050398
n= 13 D(0,1,n)=  16.1615658417
n= 14 D(0,1,n)=  -11.196066146
n= 15 D(0,1,n)=  -3.1966421974
n= 16 D(0,1,n)=  0.535966488011
n= 17 D(0,1,n)=  2.37202738331
n= 18 D(0,1,n)=  5.52017664592
n= 19 D(0,1,n)=  3.46178692386
n= 20 D(0,1,n)=  -0.696479288904
n= 21 D(0,1,n)=  -2.03670438218
n= 22 D(0,1,n)=  -2.66556413792
n= 23 D(0,1,n)=  0.536935226051
n= 24 D(0,1,n)=  -0.803333943357
n= 25 D(0,1,n)=  -0.307449155105
n= 26 D(0,1,n)=  0.10285789007
n= 27 D(0,1,n)=  0.410745511957
n= 28 D(0,1,n)=  -0.402700401917
n= 29 D(0,1,n)=  0.37328854267
n= 30 D(0,1,n)=  0.295419588746
n= 31 D(0,1,n)=  0.180441856151
n= 32 D(0,1,n)=  -0.488068501181
n= 33 D(0,1,n)=  -9.8413880715
n= 34 D(0,1,n)=  -6.12592509424
n= 35 D(0,1,n)=  16.2524627901
n= 36 D(0,1,n)=  -2.32896416155
n= 37 D(0,1,n)=  0.571429788739
n= 38 D(0,1,n)=  -2.79386880142
n= 39 D(0,1,n)=  7.34026912892
n= 40 D(0,1,n)=  9.08218235882
n= 41 D(0,1,n)=  -15.1378132707
n= 42 D(0,1,n)=  -1.00324578572
n= 43 D(0,1,n)=  -1.83531314618
n= 44 D(0,1,n)=  0.519608451772
n= 45 D(0,1,n)=  5.00742886163
n= 46 D(0,1,n)=  2.24050169981
n= 47 D(0,1,n)=  10.5959401951
n= 48 D(0,1,n)=  -5.48186006901
n= 49 D(0,1,n)=  0.942543926464
n= 50 D(0,1,n)=  11.5930161487
n= 51 D(0,1,n)=  -6.68694965909
n= 52 D(0,1,n)=  -6.60639002699
n= 53 D(0,1,n)=  5.21099067999
n= 54 D(0,1,n)=  6.07632137483
n= 55 D(0,1,n)=  -3.41265172086
n= 56 D(0,1,n)=  7.72362981122
n= 57 D(0,1,n)=  1.03336768622
n= 58 D(0,1,n)=  -1.32725421608
n= 59 D(0,1,n)=  -6.16101948509
n= 60 D(0,1,n)=  16.5474464822
n= 61 D(0,1,n)=  -0.973438643289
n= 62 D(0,1,n)=  -2.1968943301
n= 63 D(0,1,n)=  0.704495538173
n= 64 D(0,1,n)=  1.14648475341
n= 65 D(0,1,n)=  -0.071335295656
n= 66 D(0,1,n)=  -25.0939619084
n= 67 D(0,1,n)=  2.95694765281
n= 68 D(0,1,n)=  -20.6224719886
n= 69 D(0,1,n)=  12.5449840712
n= 70 D(0,1,n)=  5.79458222938
n= 71 D(0,1,n)=  3.00105779393
n= 72 D(0,1,n)=  -0.469722850849
n= 73 D(0,1,n)=  -0.544305448586
n= 74 D(0,1,n)=  -1.70276127489
n= 75 D(0,1,n)=  0.555184494003
n= 76 D(0,1,n)=  -0.297145674198
n= 77 D(0,1,n)=  0.863365205032
v=  [0.00030243163301203236, 0.00058737175426653025, 0.00047386712689379852, -0.00052588000112756543, 0.00047022665893848312, -0.00053118888632820379, 0.00056727270602999072, 0.00024582425075430736, -8.9068703993653894e-05, -0.00053698537235950729, -0.00036427607933267809, -0.0003797971695849262, 0.0011271942397150408, -0.0006598654738710864, 0.00025235314344027016, -0.0008745508385631552, -0.00013053864746350114, -0.00040892250511311788, -0.0013026774588817092, -0.0026645208903507112, 0.0022182193989616441, 0.00028876874606961436, -7.3054851265722621e-05, 0.00040491957408996199, -2.4412190532927309e-05, 0.0019554789838117986, -0.0001434601306697798, -0.0009699238414655018, -0.0026623093754854069, 0.0022583694194193969, -0.00077986812053268395, 0.000301189184375475, -0.00028446197821979207, -0.00051039383141840986, -0.00050522274603177156, 0.00047512280847211024, 0.00081492906308858735, 0.0008365088592773805, -0.00088831749870403988, 0.00057634559891277877, 0.00057518234722005049, -0.00026281251894185267, 0.0017910967285768291, -0.0029754676134281836, 0.0011148935542603709, -8.718703519361719e-05, 0.0003210252234455294, 5.541137330690566e-05, 0.00051979799045841462, 0.00016614401283196229, -0.00033590384022585365, -8.1210655139167949e-05, -0.00068077815368669536, -6.9362197306117765e-05, -0.0011790481743383524, 0.00093624288437353252, 0.00048333922941285438, 0.0020091633300168962, -0.0013900902861769023, -0.0022034102779665923, -0.00010580783039244996, 0.00083048505836896607, -0.0001535155464828931, -0.0027972659917077005, -0.0020934232519034045, 0.0010713971776825928, 0.00073175481397849088, -0.00089905813450179175, 0.00035603447000380766, 0.0014176294810923679, 0.0010825065103549992, -0.0021673741515382213, 0.00019776098844807375, 2.9094969007861391e-05, -0.0005830655995958605, 0.00013300416223488502, -0.0031226667118229553, 0.00038391705846477784]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999736
Pold_max = 1.9998494
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9998494
den_err = 1.9996204
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999905
Pold_max = 1.9999736
den_err = 1.9999176
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999995
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999922
Pold_max = 1.9999905
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999940
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999922
Pold_max = 1.9999922
den_err = 1.9999940
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999763
Pold_max = 1.9999998
den_err = 0.39999879
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999089
Pold_max = 1.6007025
den_err = 0.31999356
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9181556
Pold_max = 1.5595846
den_err = 0.25598067
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5293128
Pold_max = 1.4870322
den_err = 0.18790120
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4885802
Pold_max = 1.4370836
den_err = 0.13528752
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4597984
Pold_max = 1.3743877
den_err = 0.10870867
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4395098
Pold_max = 1.3507898
den_err = 0.087169826
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4275061
Pold_max = 1.3687555
den_err = 0.069847856
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4234999
Pold_max = 1.3815986
den_err = 0.055951857
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4204887
Pold_max = 1.3907801
den_err = 0.044815191
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4181685
Pold_max = 1.3973241
den_err = 0.035893800
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4163372
Pold_max = 1.4019570
den_err = 0.028907630
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4148580
Pold_max = 1.4051993
den_err = 0.023676431
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4136373
Pold_max = 1.4074269
den_err = 0.019423220
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4126099
Pold_max = 1.4089131
den_err = 0.015964582
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4117300
Pold_max = 1.4098579
den_err = 0.013150226
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4109650
Pold_max = 1.4104083
den_err = 0.010857841
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4102912
Pold_max = 1.4106727
den_err = 0.0089882516
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4096915
Pold_max = 1.4107311
den_err = 0.0074612067
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4091531
Pold_max = 1.4106432
den_err = 0.0062118321
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4086664
Pold_max = 1.4104528
den_err = 0.0051877103
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4082239
Pold_max = 1.4101929
den_err = 0.0043464916
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4078200
Pold_max = 1.4098876
den_err = 0.0036539545
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4074500
Pold_max = 1.4095548
den_err = 0.0030824351
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4071103
Pold_max = 1.4092079
den_err = 0.0026095583
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4067979
Pold_max = 1.4088563
den_err = 0.0022172147
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4065100
Pold_max = 1.4085071
den_err = 0.0018907349
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4062446
Pold_max = 1.4081653
den_err = 0.0016182253
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4059996
Pold_max = 1.4078342
den_err = 0.0013900322
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4057735
Pold_max = 1.4075163
den_err = 0.0011983109
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4055646
Pold_max = 1.4072129
den_err = 0.0010366777
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4053717
Pold_max = 1.4069250
den_err = 0.00089993068
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4051934
Pold_max = 1.4066530
den_err = 0.00078382359
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4050287
Pold_max = 1.4063967
den_err = 0.00068488446
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4048766
Pold_max = 1.4061560
den_err = 0.00060026885
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4047360
Pold_max = 1.4059306
den_err = 0.00052764160
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4046061
Pold_max = 1.4057198
den_err = 0.00046508134
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4044861
Pold_max = 1.4055230
den_err = 0.00041100341
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4043753
Pold_max = 1.4053396
den_err = 0.00036409747
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4042729
Pold_max = 1.4051689
den_err = 0.00032327708
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4041783
Pold_max = 1.4050102
den_err = 0.00028763891
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4040910
Pold_max = 1.4048627
den_err = 0.00025642955
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4040103
Pold_max = 1.4047259
den_err = 0.00022901869
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4039359
Pold_max = 1.4045989
den_err = 0.00020487730
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4038671
Pold_max = 1.4044812
den_err = 0.00018355986
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4038036
Pold_max = 1.4043721
den_err = 0.00016468986
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4037449
Pold_max = 1.4042711
den_err = 0.00014794804
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4036907
Pold_max = 1.4041776
den_err = 0.00013652120
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4036407
Pold_max = 1.4040911
den_err = 0.00012746385
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4035946
Pold_max = 1.4040110
den_err = 0.00011898516
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4035519
Pold_max = 1.4039369
den_err = 0.00011105198
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4035126
Pold_max = 1.4038685
den_err = 0.00010363247
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4034762
Pold_max = 1.4038052
den_err = 9.6696083e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4034426
Pold_max = 1.4037466
den_err = 9.0213663e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4034116
Pold_max = 1.4036926
den_err = 8.4157409e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4033830
Pold_max = 1.4036426
den_err = 7.8500896e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4033566
Pold_max = 1.4035964
den_err = 7.3219056e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4033321
Pold_max = 1.4035537
den_err = 6.8288162e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4033096
Pold_max = 1.4035143
den_err = 6.3685789e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4032887
Pold_max = 1.4034778
den_err = 5.9390784e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4032695
Pold_max = 1.4034442
den_err = 5.5383219e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4032517
Pold_max = 1.4034131
den_err = 5.1644345e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4032353
Pold_max = 1.4033844
den_err = 4.8156545e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4032201
Pold_max = 1.4033579
den_err = 4.4903278e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4032061
Pold_max = 1.4033333
den_err = 4.1869031e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4031932
Pold_max = 1.4033107
den_err = 3.9039266e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4031812
Pold_max = 1.4032898
den_err = 3.6400367e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4031702
Pold_max = 1.4032705
den_err = 3.3939590e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4031600
Pold_max = 1.4032526
den_err = 3.1645017e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4031505
Pold_max = 1.4032361
den_err = 2.9505501e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4031418
Pold_max = 1.4032209
den_err = 2.7510627e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4031337
Pold_max = 1.4032068
den_err = 2.5650663e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4031263
Pold_max = 1.4031938
den_err = 2.3916522e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4031194
Pold_max = 1.4031818
den_err = 2.2299719e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4031130
Pold_max = 1.4031707
den_err = 2.0792332e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4031071
Pold_max = 1.4031604
den_err = 1.9386971e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4031017
Pold_max = 1.4031510
den_err = 1.8076738e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4030967
Pold_max = 1.4031422
den_err = 1.6855199e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4030920
Pold_max = 1.4031341
den_err = 1.5716352e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4030877
Pold_max = 1.4031266
den_err = 1.4654598e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4030838
Pold_max = 1.4031197
den_err = 1.3664718e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4030801
Pold_max = 1.4031133
den_err = 1.2741842e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4030767
Pold_max = 1.4031074
den_err = 1.1881432e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4030735
Pold_max = 1.4031019
den_err = 1.1079255e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4030706
Pold_max = 1.4030969
den_err = 1.0331364e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.4030679
Pold_max = 1.4030922
den_err = 9.6340813e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Ground state calculations, time = 6.8790000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7290000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.02881
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3390000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.33315
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3850000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.332
actual force: n=  0 MOL[i].f[n]=  -0.0471526186704
all forces: n= 

s=  0 force(s,n)=  (-0.0471526186704-0j)
s=  1 force(s,n)=  (-0.0549025028907-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0487437905068
all forces: n= 

s=  0 force(s,n)=  (-0.0487437905068-0j)
s=  1 force(s,n)=  (-0.0165061304188-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0545369278023
all forces: n= 

s=  0 force(s,n)=  (-0.0545369278023-0j)
s=  1 force(s,n)=  (0.00259669807568-0j)
actual force: n=  3 MOL[i].f[n]=  0.129930224538
all forces: n= 

s=  0 force(s,n)=  (0.129930224538-0j)
s=  1 force(s,n)=  (0.177867875625-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0006799980574
all forces: n= 

s=  0 force(s,n)=  (-0.0006799980574-0j)
s=  1 force(s,n)=  (0.0209461518741-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0995540413436
all forces: n= 

s=  0 force(s,n)=  (-0.0995540413436-0j)
s=  1 force(s,n)=  (-0.10575504955-0j)
actual force: n=  6 MOL[i].f[n]=  -0.104391982704
all forces: n= 

s=  0 force(s,n)=  (-0.104391982704-0j)
s=  1 force(s,n)=  (-0.173543382432-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0619742587026
all forces: n= 

s=  0 force(s,n)=  (-0.0619742587026-0j)
s=  1 force(s,n)=  (-0.0730777534464-0j)
actual force: n=  8 MOL[i].f[n]=  0.0408846897022
all forces: n= 

s=  0 force(s,n)=  (0.0408846897022-0j)
s=  1 force(s,n)=  (0.0710483115892-0j)
actual force: n=  9 MOL[i].f[n]=  -0.112252999459
all forces: n= 

s=  0 force(s,n)=  (-0.112252999459-0j)
s=  1 force(s,n)=  (-0.105899330733-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0297014469311
all forces: n= 

s=  0 force(s,n)=  (-0.0297014469311-0j)
s=  1 force(s,n)=  (-0.0532868512542-0j)
actual force: n=  11 MOL[i].f[n]=  0.0905642352366
all forces: n= 

s=  0 force(s,n)=  (0.0905642352366-0j)
s=  1 force(s,n)=  (0.05566484342-0j)
actual force: n=  12 MOL[i].f[n]=  0.161534681356
all forces: n= 

s=  0 force(s,n)=  (0.161534681356-0j)
s=  1 force(s,n)=  (0.125947401826-0j)
actual force: n=  13 MOL[i].f[n]=  0.0479999291351
all forces: n= 

s=  0 force(s,n)=  (0.0479999291351-0j)
s=  1 force(s,n)=  (0.0272731314398-0j)
actual force: n=  14 MOL[i].f[n]=  -0.123660541677
all forces: n= 

s=  0 force(s,n)=  (-0.123660541677-0j)
s=  1 force(s,n)=  (-0.10972538341-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0918358408762
all forces: n= 

s=  0 force(s,n)=  (-0.0918358408762-0j)
s=  1 force(s,n)=  (-0.0709736005828-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0432161058379
all forces: n= 

s=  0 force(s,n)=  (-0.0432161058379-0j)
s=  1 force(s,n)=  (-0.0538134418944-0j)
actual force: n=  17 MOL[i].f[n]=  0.0406560317134
all forces: n= 

s=  0 force(s,n)=  (0.0406560317134-0j)
s=  1 force(s,n)=  (-0.00386026630794-0j)
actual force: n=  18 MOL[i].f[n]=  0.029855569503
all forces: n= 

s=  0 force(s,n)=  (0.029855569503-0j)
s=  1 force(s,n)=  (0.0313266744407-0j)
actual force: n=  19 MOL[i].f[n]=  0.0248649092352
all forces: n= 

s=  0 force(s,n)=  (0.0248649092352-0j)
s=  1 force(s,n)=  (0.0228313343177-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00471993348703
all forces: n= 

s=  0 force(s,n)=  (-0.00471993348703-0j)
s=  1 force(s,n)=  (-0.00111868883652-0j)
actual force: n=  21 MOL[i].f[n]=  0.0262351817212
all forces: n= 

s=  0 force(s,n)=  (0.0262351817212-0j)
s=  1 force(s,n)=  (0.02668990103-0j)
actual force: n=  22 MOL[i].f[n]=  0.0608796798555
all forces: n= 

s=  0 force(s,n)=  (0.0608796798555-0j)
s=  1 force(s,n)=  (0.0586550350314-0j)
actual force: n=  23 MOL[i].f[n]=  0.0853499980944
all forces: n= 

s=  0 force(s,n)=  (0.0853499980944-0j)
s=  1 force(s,n)=  (0.0880862609774-0j)
actual force: n=  24 MOL[i].f[n]=  0.0125505419061
all forces: n= 

s=  0 force(s,n)=  (0.0125505419061-0j)
s=  1 force(s,n)=  (0.013282727223-0j)
actual force: n=  25 MOL[i].f[n]=  0.00812171654843
all forces: n= 

s=  0 force(s,n)=  (0.00812171654843-0j)
s=  1 force(s,n)=  (0.00737620387975-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0280079162988
all forces: n= 

s=  0 force(s,n)=  (-0.0280079162988-0j)
s=  1 force(s,n)=  (-0.0268336055885-0j)
actual force: n=  27 MOL[i].f[n]=  -0.000335230270955
all forces: n= 

s=  0 force(s,n)=  (-0.000335230270955-0j)
s=  1 force(s,n)=  (-0.000168810507207-0j)
actual force: n=  28 MOL[i].f[n]=  0.0326090529453
all forces: n= 

s=  0 force(s,n)=  (0.0326090529453-0j)
s=  1 force(s,n)=  (0.0309961936507-0j)
actual force: n=  29 MOL[i].f[n]=  0.05450546852
all forces: n= 

s=  0 force(s,n)=  (0.05450546852-0j)
s=  1 force(s,n)=  (0.0547778664002-0j)
actual force: n=  30 MOL[i].f[n]=  0.0186272149093
all forces: n= 

s=  0 force(s,n)=  (0.0186272149093-0j)
s=  1 force(s,n)=  (0.0169515813868-0j)
actual force: n=  31 MOL[i].f[n]=  0.00807051570927
all forces: n= 

s=  0 force(s,n)=  (0.00807051570927-0j)
s=  1 force(s,n)=  (0.0116790828996-0j)
actual force: n=  32 MOL[i].f[n]=  0.0164913905613
all forces: n= 

s=  0 force(s,n)=  (0.0164913905613-0j)
s=  1 force(s,n)=  (0.012960178873-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0634073023532
all forces: n= 

s=  0 force(s,n)=  (-0.0634073023532-0j)
s=  1 force(s,n)=  (0.0438575791764-0j)
actual force: n=  34 MOL[i].f[n]=  0.0286558824673
all forces: n= 

s=  0 force(s,n)=  (0.0286558824673-0j)
s=  1 force(s,n)=  (0.0500559140819-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0812756811567
all forces: n= 

s=  0 force(s,n)=  (-0.0812756811567-0j)
s=  1 force(s,n)=  (-0.000337497566142-0j)
actual force: n=  36 MOL[i].f[n]=  0.0443715027674
all forces: n= 

s=  0 force(s,n)=  (0.0443715027674-0j)
s=  1 force(s,n)=  (0.0301571708674-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0609054311372
all forces: n= 

s=  0 force(s,n)=  (-0.0609054311372-0j)
s=  1 force(s,n)=  (-0.0630097252075-0j)
actual force: n=  38 MOL[i].f[n]=  0.0366663612756
all forces: n= 

s=  0 force(s,n)=  (0.0366663612756-0j)
s=  1 force(s,n)=  (0.037148164612-0j)
actual force: n=  39 MOL[i].f[n]=  0.00162350740446
all forces: n= 

s=  0 force(s,n)=  (0.00162350740446-0j)
s=  1 force(s,n)=  (-0.10581808708-0j)
actual force: n=  40 MOL[i].f[n]=  0.017389894399
all forces: n= 

s=  0 force(s,n)=  (0.017389894399-0j)
s=  1 force(s,n)=  (-0.00848929878391-0j)
actual force: n=  41 MOL[i].f[n]=  0.0327708085518
all forces: n= 

s=  0 force(s,n)=  (0.0327708085518-0j)
s=  1 force(s,n)=  (-0.0680029963936-0j)
actual force: n=  42 MOL[i].f[n]=  0.00261470866215
all forces: n= 

s=  0 force(s,n)=  (0.00261470866215-0j)
s=  1 force(s,n)=  (0.0212007418701-0j)
actual force: n=  43 MOL[i].f[n]=  0.00616700066702
all forces: n= 

s=  0 force(s,n)=  (0.00616700066702-0j)
s=  1 force(s,n)=  (0.0106615534606-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0343722395038
all forces: n= 

s=  0 force(s,n)=  (-0.0343722395038-0j)
s=  1 force(s,n)=  (-0.0249973616424-0j)
actual force: n=  45 MOL[i].f[n]=  0.0530606968863
all forces: n= 

s=  0 force(s,n)=  (0.0530606968863-0j)
s=  1 force(s,n)=  (0.0751762813061-0j)
actual force: n=  46 MOL[i].f[n]=  0.052171312112
all forces: n= 

s=  0 force(s,n)=  (0.052171312112-0j)
s=  1 force(s,n)=  (0.0670256345717-0j)
actual force: n=  47 MOL[i].f[n]=  0.0980610350295
all forces: n= 

s=  0 force(s,n)=  (0.0980610350295-0j)
s=  1 force(s,n)=  (0.0774260699838-0j)
actual force: n=  48 MOL[i].f[n]=  -0.00959817624897
all forces: n= 

s=  0 force(s,n)=  (-0.00959817624897-0j)
s=  1 force(s,n)=  (-0.0161075352083-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0459182416544
all forces: n= 

s=  0 force(s,n)=  (-0.0459182416544-0j)
s=  1 force(s,n)=  (-0.037939397179-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0375607959824
all forces: n= 

s=  0 force(s,n)=  (-0.0375607959824-0j)
s=  1 force(s,n)=  (-0.0382453809979-0j)
actual force: n=  51 MOL[i].f[n]=  -0.1465327746
all forces: n= 

s=  0 force(s,n)=  (-0.1465327746-0j)
s=  1 force(s,n)=  (-0.127673639723-0j)
actual force: n=  52 MOL[i].f[n]=  -0.045958845874
all forces: n= 

s=  0 force(s,n)=  (-0.045958845874-0j)
s=  1 force(s,n)=  (-0.0490784090268-0j)
actual force: n=  53 MOL[i].f[n]=  -0.120968308844
all forces: n= 

s=  0 force(s,n)=  (-0.120968308844-0j)
s=  1 force(s,n)=  (-0.113833663657-0j)
actual force: n=  54 MOL[i].f[n]=  0.0577766210176
all forces: n= 

s=  0 force(s,n)=  (0.0577766210176-0j)
s=  1 force(s,n)=  (0.0509088899076-0j)
actual force: n=  55 MOL[i].f[n]=  0.00931356103392
all forces: n= 

s=  0 force(s,n)=  (0.00931356103392-0j)
s=  1 force(s,n)=  (0.00414876848515-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0717775231122
all forces: n= 

s=  0 force(s,n)=  (-0.0717775231122-0j)
s=  1 force(s,n)=  (-0.099462220715-0j)
actual force: n=  57 MOL[i].f[n]=  0.0203212833076
all forces: n= 

s=  0 force(s,n)=  (0.0203212833076-0j)
s=  1 force(s,n)=  (0.0218681966141-0j)
actual force: n=  58 MOL[i].f[n]=  0.0248311552212
all forces: n= 

s=  0 force(s,n)=  (0.0248311552212-0j)
s=  1 force(s,n)=  (0.0234668711821-0j)
actual force: n=  59 MOL[i].f[n]=  0.125864191284
all forces: n= 

s=  0 force(s,n)=  (0.125864191284-0j)
s=  1 force(s,n)=  (0.125157922177-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0398652895497
all forces: n= 

s=  0 force(s,n)=  (-0.0398652895497-0j)
s=  1 force(s,n)=  (-0.0540581439382-0j)
actual force: n=  61 MOL[i].f[n]=  0.0243642123999
all forces: n= 

s=  0 force(s,n)=  (0.0243642123999-0j)
s=  1 force(s,n)=  (0.0168924372891-0j)
actual force: n=  62 MOL[i].f[n]=  -0.00768372872289
all forces: n= 

s=  0 force(s,n)=  (-0.00768372872289-0j)
s=  1 force(s,n)=  (0.00119510388287-0j)
actual force: n=  63 MOL[i].f[n]=  0.0945459683981
all forces: n= 

s=  0 force(s,n)=  (0.0945459683981-0j)
s=  1 force(s,n)=  (0.0930253228931-0j)
actual force: n=  64 MOL[i].f[n]=  0.00898015706259
all forces: n= 

s=  0 force(s,n)=  (0.00898015706259-0j)
s=  1 force(s,n)=  (0.0145477336133-0j)
actual force: n=  65 MOL[i].f[n]=  0.00377862487162
all forces: n= 

s=  0 force(s,n)=  (0.00377862487162-0j)
s=  1 force(s,n)=  (0.00385612499737-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0124125864112
all forces: n= 

s=  0 force(s,n)=  (-0.0124125864112-0j)
s=  1 force(s,n)=  (0.00522551993797-0j)
actual force: n=  67 MOL[i].f[n]=  -0.00704267085973
all forces: n= 

s=  0 force(s,n)=  (-0.00704267085973-0j)
s=  1 force(s,n)=  (0.000802279458083-0j)
actual force: n=  68 MOL[i].f[n]=  0.0410142292909
all forces: n= 

s=  0 force(s,n)=  (0.0410142292909-0j)
s=  1 force(s,n)=  (0.065093836549-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0577516243002
all forces: n= 

s=  0 force(s,n)=  (-0.0577516243002-0j)
s=  1 force(s,n)=  (-0.0570241614607-0j)
actual force: n=  70 MOL[i].f[n]=  0.00391094154306
all forces: n= 

s=  0 force(s,n)=  (0.00391094154306-0j)
s=  1 force(s,n)=  (0.000809415874317-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0048949077306
all forces: n= 

s=  0 force(s,n)=  (-0.0048949077306-0j)
s=  1 force(s,n)=  (-0.00508907271677-0j)
actual force: n=  72 MOL[i].f[n]=  0.00683833828761
all forces: n= 

s=  0 force(s,n)=  (0.00683833828761-0j)
s=  1 force(s,n)=  (0.00667455831542-0j)
actual force: n=  73 MOL[i].f[n]=  0.00789491427955
all forces: n= 

s=  0 force(s,n)=  (0.00789491427955-0j)
s=  1 force(s,n)=  (0.00757210808462-0j)
actual force: n=  74 MOL[i].f[n]=  0.0210418947465
all forces: n= 

s=  0 force(s,n)=  (0.0210418947465-0j)
s=  1 force(s,n)=  (0.021077984028-0j)
actual force: n=  75 MOL[i].f[n]=  0.0256503847776
all forces: n= 

s=  0 force(s,n)=  (0.0256503847776-0j)
s=  1 force(s,n)=  (0.0260087721361-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0220840450531
all forces: n= 

s=  0 force(s,n)=  (-0.0220840450531-0j)
s=  1 force(s,n)=  (-0.020538841983-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0186364132166
all forces: n= 

s=  0 force(s,n)=  (-0.0186364132166-0j)
s=  1 force(s,n)=  (-0.0188281781836-0j)
half  4.65632200742 -11.5137983841 0.129930224538 -113.564846983
end  4.65632200742 -10.2144961387 0.129930224538 0.215032446542
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.65632200742 -10.2144961387 0.129930224538
n= 0 D(0,1,n)=  0.1772485835
n= 1 D(0,1,n)=  -2.63054979802
n= 2 D(0,1,n)=  -2.59905663427
n= 3 D(0,1,n)=  -0.736233927406
n= 4 D(0,1,n)=  1.29781305445
n= 5 D(0,1,n)=  10.8366727522
n= 6 D(0,1,n)=  2.21371699361
n= 7 D(0,1,n)=  -1.87051601533
n= 8 D(0,1,n)=  -1.20287996813
n= 9 D(0,1,n)=  5.22423993572
n= 10 D(0,1,n)=  -4.2982380261
n= 11 D(0,1,n)=  12.5604476201
n= 12 D(0,1,n)=  -2.53365190609
n= 13 D(0,1,n)=  8.94675399802
n= 14 D(0,1,n)=  -2.01958559443
n= 15 D(0,1,n)=  0.424143095951
n= 16 D(0,1,n)=  2.34903318121
n= 17 D(0,1,n)=  -0.487283104632
n= 18 D(0,1,n)=  -7.97309008202
n= 19 D(0,1,n)=  -1.30089077454
n= 20 D(0,1,n)=  -4.35473034997
n= 21 D(0,1,n)=  -0.0184458833566
n= 22 D(0,1,n)=  -2.00974650161
n= 23 D(0,1,n)=  -3.67694293932
n= 24 D(0,1,n)=  1.17745491311
n= 25 D(0,1,n)=  1.29776717756
n= 26 D(0,1,n)=  -0.187701694799
n= 27 D(0,1,n)=  0.66012235028
n= 28 D(0,1,n)=  1.37955997501
n= 29 D(0,1,n)=  0.517938391445
n= 30 D(0,1,n)=  0.659615058617
n= 31 D(0,1,n)=  0.358913785575
n= 32 D(0,1,n)=  -0.626519115147
n= 33 D(0,1,n)=  -8.49041384388
n= 34 D(0,1,n)=  -12.5206707813
n= 35 D(0,1,n)=  6.66391504984
n= 36 D(0,1,n)=  -1.28611282948
n= 37 D(0,1,n)=  -0.692019727621
n= 38 D(0,1,n)=  -2.73591075178
n= 39 D(0,1,n)=  21.2248750219
n= 40 D(0,1,n)=  7.7249400033
n= 41 D(0,1,n)=  -5.47401696711
n= 42 D(0,1,n)=  1.26027855008
n= 43 D(0,1,n)=  1.41290727399
n= 44 D(0,1,n)=  0.341279589768
n= 45 D(0,1,n)=  -15.8076929101
n= 46 D(0,1,n)=  4.65243287233
n= 47 D(0,1,n)=  -5.97151929893
n= 48 D(0,1,n)=  0.183273478075
n= 49 D(0,1,n)=  -0.471834053973
n= 50 D(0,1,n)=  1.92357379114
n= 51 D(0,1,n)=  10.371576743
n= 52 D(0,1,n)=  -14.8005999114
n= 53 D(0,1,n)=  9.75586800282
n= 54 D(0,1,n)=  -18.6612454864
n= 55 D(0,1,n)=  -4.10323805604
n= 56 D(0,1,n)=  7.30377322662
n= 57 D(0,1,n)=  1.16406077375
n= 58 D(0,1,n)=  0.402620825985
n= 59 D(0,1,n)=  -6.26969044665
n= 60 D(0,1,n)=  -9.71735506822
n= 61 D(0,1,n)=  10.334540704
n= 62 D(0,1,n)=  -6.08929618467
n= 63 D(0,1,n)=  -1.56425019938
n= 64 D(0,1,n)=  0.828602347263
n= 65 D(0,1,n)=  -0.0293637839974
n= 66 D(0,1,n)=  7.82486746043
n= 67 D(0,1,n)=  5.71547164803
n= 68 D(0,1,n)=  -13.1787240939
n= 69 D(0,1,n)=  11.2291116428
n= 70 D(0,1,n)=  -0.997865312742
n= 71 D(0,1,n)=  3.29835289749
n= 72 D(0,1,n)=  1.19052179161
n= 73 D(0,1,n)=  -0.271604154344
n= 74 D(0,1,n)=  2.90901204948
n= 75 D(0,1,n)=  1.80338574386
n= 76 D(0,1,n)=  -0.733583733757
n= 77 D(0,1,n)=  -1.20761244307
v=  [0.00025935875934802717, 0.0005428453803427082, 0.00042404885025314735, -0.00040719161637837146, 0.00046960549576146183, -0.00062212929995642278, 0.00047191294003322775, 0.00018921213692493576, -5.1721444732237719e-05, -0.00063952600319669428, -0.00039140769380875912, -0.00029706874489028329, 0.0012747525963578774, -0.0006160186008485922, 0.00013939197523641614, -0.00095844084686881083, -0.00017001560377045608, -0.00037178411986428365, -0.00097769768175070475, -0.0023938647683556234, 0.002166842622091443, 0.00057434037142068588, 0.00058962434462949266, 0.0013339597438332428, 0.00011220125812677881, 0.0020438843861460272, -0.00044832808489715697, -0.00097357284433351621, -0.0023073577555686401, 0.0028516649186150714, -0.00057710969888539879, 0.00038903726231175224, -0.00010495214074536683, -0.00056006145894655745, -0.00048277628254798189, 0.0004114586860608086, 0.0012979156990946177, 0.0001735493590389324, -0.00048920181898670027, 0.00057761730986816606, 0.00058880404008045432, -0.00023714278923346523, 0.0018195579990343124, -0.0029083394180630987, 0.00074074953626361789, -3.8717262825621864e-05, 0.00036868256250434492, 0.00014498795870751771, 0.00051103026886341752, 0.00012419871525518427, -0.00037021479613221945, -0.00021506510195351317, -0.00072276054231953219, -0.00017986407039669627, -0.0011262705096401894, 0.00094475061626813717, 0.00041777205049238784, 0.0022303617941646404, -0.0011198015787762133, -0.00083337053284655523, -0.00014222389017394608, 0.00085274122721422504, -0.00016053446262969778, -0.0017681270990273833, -0.0019956736698527829, 0.001112527750271998, 0.00072041619098345527, -0.00090549145847726106, 0.0003935000608127192, 0.00078899936930919051, 0.0011250773583473368, -0.0022206555342030444, 0.00027219673660655195, 0.00011503161418814293, -0.00035402323400136833, 0.00041221023557745445, -0.0033630529499341661, 0.00018105851265697742]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999721
Pold_max = 1.9999042
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999042
den_err = 1.9985214
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999906
Pold_max = 1.9999721
den_err = 1.9999176
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999995
den_err = 1.9999955
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999921
Pold_max = 1.9999906
den_err = 1.9999958
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999943
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999921
Pold_max = 1.9999921
den_err = 1.9999943
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999760
Pold_max = 1.9999998
den_err = 0.39999885
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999121
Pold_max = 1.6006958
den_err = 0.31999346
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9142898
Pold_max = 1.5624132
den_err = 0.25598038
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5309831
Pold_max = 1.4726528
den_err = 0.18713845
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4897099
Pold_max = 1.4428646
den_err = 0.13462203
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4604999
Pold_max = 1.3792292
den_err = 0.10805137
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4473486
Pold_max = 1.3578914
den_err = 0.086578388
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4421969
Pold_max = 1.3772416
den_err = 0.069333302
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4384646
Pold_max = 1.3912630
den_err = 0.055511247
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4356909
Pold_max = 1.4014498
den_err = 0.044441146
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4335765
Pold_max = 1.4088527
den_err = 0.035641062
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4319232
Pold_max = 1.4142204
den_err = 0.029145140
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4305983
Pold_max = 1.4180916
den_err = 0.023861305
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4295114
Pold_max = 1.4208579
den_err = 0.019566003
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4286004
Pold_max = 1.4228060
den_err = 0.016073769
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4278219
Pold_max = 1.4241471
den_err = 0.013232675
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4271453
Pold_max = 1.4250377
den_err = 0.010919089
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4265490
Pold_max = 1.4255946
den_err = 0.0090327650
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4260173
Pold_max = 1.4259047
den_err = 0.0074925778
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4255386
Pold_max = 1.4260336
den_err = 0.0062329455
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4251045
Pold_max = 1.4260303
den_err = 0.0052008754
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4247085
Pold_max = 1.4259320
den_err = 0.0043535518
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4243457
Pold_max = 1.4257665
den_err = 0.0036563766
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4240122
Pold_max = 1.4255549
den_err = 0.0030813819
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4237048
Pold_max = 1.4253131
den_err = 0.0026059479
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4234211
Pold_max = 1.4250529
den_err = 0.0022117685
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4231588
Pold_max = 1.4247833
den_err = 0.0018840170
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4229162
Pold_max = 1.4245108
den_err = 0.0016106737
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4226916
Pold_max = 1.4242404
den_err = 0.0013819845
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4224837
Pold_max = 1.4239756
den_err = 0.0011900248
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4222911
Pold_max = 1.4237188
den_err = 0.0010283477
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4221127
Pold_max = 1.4234718
den_err = 0.00089170114
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4219475
Pold_max = 1.4232356
den_err = 0.00077579978
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4217945
Pold_max = 1.4230110
den_err = 0.00067714082
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4216529
Pold_max = 1.4227983
den_err = 0.00059285588
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4215217
Pold_max = 1.4225976
den_err = 0.00052059127
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4214003
Pold_max = 1.4224086
den_err = 0.00045841146
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4212879
Pold_max = 1.4222312
den_err = 0.00040472100
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4211839
Pold_max = 1.4220651
den_err = 0.00035820149
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4210876
Pold_max = 1.4219096
den_err = 0.00031776059
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4209986
Pold_max = 1.4217645
den_err = 0.00028249065
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4209162
Pold_max = 1.4216291
den_err = 0.00025163533
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4208400
Pold_max = 1.4215030
den_err = 0.00022456236
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4207695
Pold_max = 1.4213856
den_err = 0.00020074151
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4207043
Pold_max = 1.4212765
den_err = 0.00017972667
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4206441
Pold_max = 1.4211751
den_err = 0.00016114119
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4205883
Pold_max = 1.4210810
den_err = 0.00014670987
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4205368
Pold_max = 1.4209936
den_err = 0.00013697129
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4204891
Pold_max = 1.4209125
den_err = 0.00012784853
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4204450
Pold_max = 1.4208374
den_err = 0.00011930790
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4204043
Pold_max = 1.4207677
den_err = 0.00011131671
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4203666
Pold_max = 1.4207032
den_err = 0.00010384336
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4203317
Pold_max = 1.4206434
den_err = 9.6857419e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4202995
Pold_max = 1.4205880
den_err = 9.0329707e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4202697
Pold_max = 1.4205368
den_err = 8.4232339e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4202422
Pold_max = 1.4204893
den_err = 7.8538740e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4202167
Pold_max = 1.4204454
den_err = 7.3223657e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4201931
Pold_max = 1.4204047
den_err = 6.8263145e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4201713
Pold_max = 1.4203671
den_err = 6.3634554e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4201512
Pold_max = 1.4203323
den_err = 5.9316496e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4201325
Pold_max = 1.4203001
den_err = 5.5288806e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4201153
Pold_max = 1.4202703
den_err = 5.1532506e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4200993
Pold_max = 1.4202428
den_err = 4.8029753e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4200846
Pold_max = 1.4202173
den_err = 4.4763790e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4200709
Pold_max = 1.4201937
den_err = 4.1718901e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4200583
Pold_max = 1.4201719
den_err = 3.8880354e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4200466
Pold_max = 1.4201517
den_err = 3.6234354e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4200358
Pold_max = 1.4201330
den_err = 3.3767987e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4200258
Pold_max = 1.4201157
den_err = 3.1469179e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4200165
Pold_max = 1.4200997
den_err = 2.9326640e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4200079
Pold_max = 1.4200849
den_err = 2.7329820e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4200000
Pold_max = 1.4200712
den_err = 2.5468867e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4199927
Pold_max = 1.4200586
den_err = 2.3734580e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4199859
Pold_max = 1.4200469
den_err = 2.2118373e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4199796
Pold_max = 1.4200360
den_err = 2.0612232e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4199737
Pold_max = 1.4200260
den_err = 1.9208680e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4199684
Pold_max = 1.4200167
den_err = 1.7900744e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4199634
Pold_max = 1.4200081
den_err = 1.6681921e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4199587
Pold_max = 1.4200002
den_err = 1.5546145e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4199544
Pold_max = 1.4199928
den_err = 1.4487763e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4199505
Pold_max = 1.4199860
den_err = 1.3501503e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4199468
Pold_max = 1.4199797
den_err = 1.2582451e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4199434
Pold_max = 1.4199738
den_err = 1.1726028e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4199403
Pold_max = 1.4199684
den_err = 1.0927964e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4199373
Pold_max = 1.4199634
den_err = 1.0184281e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.4199346
Pold_max = 1.4199588
den_err = 9.4912716e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9730000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7280000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.99183
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3080000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.29482
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3380000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.347
actual force: n=  0 MOL[i].f[n]=  -0.0800307804096
all forces: n= 

s=  0 force(s,n)=  (-0.0800307804096-0j)
s=  1 force(s,n)=  (-0.0809498167308-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0697388539333
all forces: n= 

s=  0 force(s,n)=  (-0.0697388539333-0j)
s=  1 force(s,n)=  (-0.0384518548488-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0772016473226
all forces: n= 

s=  0 force(s,n)=  (-0.0772016473226-0j)
s=  1 force(s,n)=  (-0.0320713785672-0j)
actual force: n=  3 MOL[i].f[n]=  0.152514438582
all forces: n= 

s=  0 force(s,n)=  (0.152514438582-0j)
s=  1 force(s,n)=  (0.173143094107-0j)
actual force: n=  4 MOL[i].f[n]=  0.0254889224292
all forces: n= 

s=  0 force(s,n)=  (0.0254889224292-0j)
s=  1 force(s,n)=  (0.0324701335367-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0642621830373
all forces: n= 

s=  0 force(s,n)=  (-0.0642621830373-0j)
s=  1 force(s,n)=  (-0.0661983291927-0j)
actual force: n=  6 MOL[i].f[n]=  -0.139381152565
all forces: n= 

s=  0 force(s,n)=  (-0.139381152565-0j)
s=  1 force(s,n)=  (-0.181490791828-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0848300421072
all forces: n= 

s=  0 force(s,n)=  (-0.0848300421072-0j)
s=  1 force(s,n)=  (-0.0843829514094-0j)
actual force: n=  8 MOL[i].f[n]=  0.0379646622803
all forces: n= 

s=  0 force(s,n)=  (0.0379646622803-0j)
s=  1 force(s,n)=  (0.0677411718487-0j)
actual force: n=  9 MOL[i].f[n]=  -0.074607151391
all forces: n= 

s=  0 force(s,n)=  (-0.074607151391-0j)
s=  1 force(s,n)=  (-0.0753025167449-0j)
actual force: n=  10 MOL[i].f[n]=  -0.00327955429674
all forces: n= 

s=  0 force(s,n)=  (-0.00327955429674-0j)
s=  1 force(s,n)=  (-0.025226976891-0j)
actual force: n=  11 MOL[i].f[n]=  0.0863373697571
all forces: n= 

s=  0 force(s,n)=  (0.0863373697571-0j)
s=  1 force(s,n)=  (0.0546914555234-0j)
actual force: n=  12 MOL[i].f[n]=  0.124406478124
all forces: n= 

s=  0 force(s,n)=  (0.124406478124-0j)
s=  1 force(s,n)=  (0.109076213057-0j)
actual force: n=  13 MOL[i].f[n]=  0.0452698993514
all forces: n= 

s=  0 force(s,n)=  (0.0452698993514-0j)
s=  1 force(s,n)=  (0.0345754864213-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0984393007467
all forces: n= 

s=  0 force(s,n)=  (-0.0984393007467-0j)
s=  1 force(s,n)=  (-0.0874104836089-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0660096860977
all forces: n= 

s=  0 force(s,n)=  (-0.0660096860977-0j)
s=  1 force(s,n)=  (-0.0610487486452-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0228997260897
all forces: n= 

s=  0 force(s,n)=  (-0.0228997260897-0j)
s=  1 force(s,n)=  (-0.0412389904285-0j)
actual force: n=  17 MOL[i].f[n]=  0.0587683715428
all forces: n= 

s=  0 force(s,n)=  (0.0587683715428-0j)
s=  1 force(s,n)=  (0.0180994065834-0j)
actual force: n=  18 MOL[i].f[n]=  0.0570946946841
all forces: n= 

s=  0 force(s,n)=  (0.0570946946841-0j)
s=  1 force(s,n)=  (0.0585194600843-0j)
actual force: n=  19 MOL[i].f[n]=  0.0341572862379
all forces: n= 

s=  0 force(s,n)=  (0.0341572862379-0j)
s=  1 force(s,n)=  (0.0313775684315-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00133191516007
all forces: n= 

s=  0 force(s,n)=  (-0.00133191516007-0j)
s=  1 force(s,n)=  (0.00247051877961-0j)
actual force: n=  21 MOL[i].f[n]=  0.0193757831368
all forces: n= 

s=  0 force(s,n)=  (0.0193757831368-0j)
s=  1 force(s,n)=  (0.019073052537-0j)
actual force: n=  22 MOL[i].f[n]=  0.0440061991454
all forces: n= 

s=  0 force(s,n)=  (0.0440061991454-0j)
s=  1 force(s,n)=  (0.0431091690483-0j)
actual force: n=  23 MOL[i].f[n]=  0.0550857639508
all forces: n= 

s=  0 force(s,n)=  (0.0550857639508-0j)
s=  1 force(s,n)=  (0.0568453343349-0j)
actual force: n=  24 MOL[i].f[n]=  -0.00677791659913
all forces: n= 

s=  0 force(s,n)=  (-0.00677791659913-0j)
s=  1 force(s,n)=  (-0.0056865380227-0j)
actual force: n=  25 MOL[i].f[n]=  -0.00811355067728
all forces: n= 

s=  0 force(s,n)=  (-0.00811355067728-0j)
s=  1 force(s,n)=  (-0.00889407887685-0j)
actual force: n=  26 MOL[i].f[n]=  -0.022594803747
all forces: n= 

s=  0 force(s,n)=  (-0.022594803747-0j)
s=  1 force(s,n)=  (-0.0212936172525-0j)
actual force: n=  27 MOL[i].f[n]=  0.00283928834871
all forces: n= 

s=  0 force(s,n)=  (0.00283928834871-0j)
s=  1 force(s,n)=  (0.00264713093513-0j)
actual force: n=  28 MOL[i].f[n]=  0.0290480500965
all forces: n= 

s=  0 force(s,n)=  (0.0290480500965-0j)
s=  1 force(s,n)=  (0.027825047884-0j)
actual force: n=  29 MOL[i].f[n]=  0.0429892986058
all forces: n= 

s=  0 force(s,n)=  (0.0429892986058-0j)
s=  1 force(s,n)=  (0.0430007522785-0j)
actual force: n=  30 MOL[i].f[n]=  0.0200340749632
all forces: n= 

s=  0 force(s,n)=  (0.0200340749632-0j)
s=  1 force(s,n)=  (0.0185685991271-0j)
actual force: n=  31 MOL[i].f[n]=  0.00754383650723
all forces: n= 

s=  0 force(s,n)=  (0.00754383650723-0j)
s=  1 force(s,n)=  (0.0105999305663-0j)
actual force: n=  32 MOL[i].f[n]=  0.0149750773814
all forces: n= 

s=  0 force(s,n)=  (0.0149750773814-0j)
s=  1 force(s,n)=  (0.0119333929672-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0479231318275
all forces: n= 

s=  0 force(s,n)=  (-0.0479231318275-0j)
s=  1 force(s,n)=  (0.0550035661029-0j)
actual force: n=  34 MOL[i].f[n]=  0.0265077845658
all forces: n= 

s=  0 force(s,n)=  (0.0265077845658-0j)
s=  1 force(s,n)=  (0.0545738793361-0j)
actual force: n=  35 MOL[i].f[n]=  -0.105916905014
all forces: n= 

s=  0 force(s,n)=  (-0.105916905014-0j)
s=  1 force(s,n)=  (-0.0177012966025-0j)
actual force: n=  36 MOL[i].f[n]=  0.0397444422028
all forces: n= 

s=  0 force(s,n)=  (0.0397444422028-0j)
s=  1 force(s,n)=  (0.0277938795358-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0569794851356
all forces: n= 

s=  0 force(s,n)=  (-0.0569794851356-0j)
s=  1 force(s,n)=  (-0.0624308838478-0j)
actual force: n=  38 MOL[i].f[n]=  0.0377017021696
all forces: n= 

s=  0 force(s,n)=  (0.0377017021696-0j)
s=  1 force(s,n)=  (0.03606653015-0j)
actual force: n=  39 MOL[i].f[n]=  0.0174974119641
all forces: n= 

s=  0 force(s,n)=  (0.0174974119641-0j)
s=  1 force(s,n)=  (-0.0953048223551-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0311748064447
all forces: n= 

s=  0 force(s,n)=  (-0.0311748064447-0j)
s=  1 force(s,n)=  (-0.0587357130411-0j)
actual force: n=  41 MOL[i].f[n]=  0.0616606030625
all forces: n= 

s=  0 force(s,n)=  (0.0616606030625-0j)
s=  1 force(s,n)=  (-0.0389387824627-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0239760155887
all forces: n= 

s=  0 force(s,n)=  (-0.0239760155887-0j)
s=  1 force(s,n)=  (-0.00255084912655-0j)
actual force: n=  43 MOL[i].f[n]=  0.054386768019
all forces: n= 

s=  0 force(s,n)=  (0.054386768019-0j)
s=  1 force(s,n)=  (0.0554463233974-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0445180297479
all forces: n= 

s=  0 force(s,n)=  (-0.0445180297479-0j)
s=  1 force(s,n)=  (-0.0329978449917-0j)
actual force: n=  45 MOL[i].f[n]=  0.0704525270344
all forces: n= 

s=  0 force(s,n)=  (0.0704525270344-0j)
s=  1 force(s,n)=  (0.0866115702386-0j)
actual force: n=  46 MOL[i].f[n]=  0.0481914552599
all forces: n= 

s=  0 force(s,n)=  (0.0481914552599-0j)
s=  1 force(s,n)=  (0.0638701181077-0j)
actual force: n=  47 MOL[i].f[n]=  0.083889323694
all forces: n= 

s=  0 force(s,n)=  (0.083889323694-0j)
s=  1 force(s,n)=  (0.0540304764632-0j)
actual force: n=  48 MOL[i].f[n]=  -0.030580154153
all forces: n= 

s=  0 force(s,n)=  (-0.030580154153-0j)
s=  1 force(s,n)=  (-0.0311891760156-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0455602941687
all forces: n= 

s=  0 force(s,n)=  (-0.0455602941687-0j)
s=  1 force(s,n)=  (-0.0370376885398-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0174188232561
all forces: n= 

s=  0 force(s,n)=  (-0.0174188232561-0j)
s=  1 force(s,n)=  (-0.0209932591573-0j)
actual force: n=  51 MOL[i].f[n]=  -0.166457161618
all forces: n= 

s=  0 force(s,n)=  (-0.166457161618-0j)
s=  1 force(s,n)=  (-0.13466798662-0j)
actual force: n=  52 MOL[i].f[n]=  -0.048280705332
all forces: n= 

s=  0 force(s,n)=  (-0.048280705332-0j)
s=  1 force(s,n)=  (-0.0526772360348-0j)
actual force: n=  53 MOL[i].f[n]=  -0.124929076181
all forces: n= 

s=  0 force(s,n)=  (-0.124929076181-0j)
s=  1 force(s,n)=  (-0.11880368455-0j)
actual force: n=  54 MOL[i].f[n]=  0.106412927702
all forces: n= 

s=  0 force(s,n)=  (0.106412927702-0j)
s=  1 force(s,n)=  (0.0904006646115-0j)
actual force: n=  55 MOL[i].f[n]=  0.00954316425537
all forces: n= 

s=  0 force(s,n)=  (0.00954316425537-0j)
s=  1 force(s,n)=  (0.00454450108441-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0847609315359
all forces: n= 

s=  0 force(s,n)=  (-0.0847609315359-0j)
s=  1 force(s,n)=  (-0.12111358811-0j)
actual force: n=  57 MOL[i].f[n]=  0.0171247414535
all forces: n= 

s=  0 force(s,n)=  (0.0171247414535-0j)
s=  1 force(s,n)=  (0.0187097516177-0j)
actual force: n=  58 MOL[i].f[n]=  0.0275680278176
all forces: n= 

s=  0 force(s,n)=  (0.0275680278176-0j)
s=  1 force(s,n)=  (0.0261019941218-0j)
actual force: n=  59 MOL[i].f[n]=  0.128410138972
all forces: n= 

s=  0 force(s,n)=  (0.128410138972-0j)
s=  1 force(s,n)=  (0.127538539248-0j)
actual force: n=  60 MOL[i].f[n]=  -0.024618407683
all forces: n= 

s=  0 force(s,n)=  (-0.024618407683-0j)
s=  1 force(s,n)=  (-0.0499760529832-0j)
actual force: n=  61 MOL[i].f[n]=  0.0166866204109
all forces: n= 

s=  0 force(s,n)=  (0.0166866204109-0j)
s=  1 force(s,n)=  (0.00851802262612-0j)
actual force: n=  62 MOL[i].f[n]=  -0.000104057798949
all forces: n= 

s=  0 force(s,n)=  (-0.000104057798949-0j)
s=  1 force(s,n)=  (0.0140155838795-0j)
actual force: n=  63 MOL[i].f[n]=  0.123851580922
all forces: n= 

s=  0 force(s,n)=  (0.123851580922-0j)
s=  1 force(s,n)=  (0.122113972274-0j)
actual force: n=  64 MOL[i].f[n]=  0.0185272044089
all forces: n= 

s=  0 force(s,n)=  (0.0185272044089-0j)
s=  1 force(s,n)=  (0.0259944865307-0j)
actual force: n=  65 MOL[i].f[n]=  0.0100373618437
all forces: n= 

s=  0 force(s,n)=  (0.0100373618437-0j)
s=  1 force(s,n)=  (0.0100851682118-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0396982124456
all forces: n= 

s=  0 force(s,n)=  (-0.0396982124456-0j)
s=  1 force(s,n)=  (-0.0127086925674-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0055424041367
all forces: n= 

s=  0 force(s,n)=  (-0.0055424041367-0j)
s=  1 force(s,n)=  (0.00363336748333-0j)
actual force: n=  68 MOL[i].f[n]=  0.0218989839832
all forces: n= 

s=  0 force(s,n)=  (0.0218989839832-0j)
s=  1 force(s,n)=  (0.0591866486016-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0810772472226
all forces: n= 

s=  0 force(s,n)=  (-0.0810772472226-0j)
s=  1 force(s,n)=  (-0.0805533650605-0j)
actual force: n=  70 MOL[i].f[n]=  7.61226817654e-05
all forces: n= 

s=  0 force(s,n)=  (7.61226817654e-05-0j)
s=  1 force(s,n)=  (-0.00360514284814-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00654156605182
all forces: n= 

s=  0 force(s,n)=  (-0.00654156605182-0j)
s=  1 force(s,n)=  (-0.00685324461843-0j)
actual force: n=  72 MOL[i].f[n]=  0.00722893840936
all forces: n= 

s=  0 force(s,n)=  (0.00722893840936-0j)
s=  1 force(s,n)=  (0.00713096661396-0j)
actual force: n=  73 MOL[i].f[n]=  0.00834693390073
all forces: n= 

s=  0 force(s,n)=  (0.00834693390073-0j)
s=  1 force(s,n)=  (0.00783725881046-0j)
actual force: n=  74 MOL[i].f[n]=  0.0221572438575
all forces: n= 

s=  0 force(s,n)=  (0.0221572438575-0j)
s=  1 force(s,n)=  (0.0224254806415-0j)
actual force: n=  75 MOL[i].f[n]=  0.0225596900728
all forces: n= 

s=  0 force(s,n)=  (0.0225596900728-0j)
s=  1 force(s,n)=  (0.0226374358581-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0189488527656
all forces: n= 

s=  0 force(s,n)=  (-0.0189488527656-0j)
s=  1 force(s,n)=  (-0.0177957706201-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0138566615014
all forces: n= 

s=  0 force(s,n)=  (-0.0138566615014-0j)
s=  1 force(s,n)=  (-0.0137549503969-0j)
half  4.64817817509 -8.91519389332 0.152514438582 -113.560350546
end  4.64817817509 -7.39004950749 0.152514438582 0.210895752806
Hopping probability matrix = 

     0.94092825    0.059071752
    0.037774883     0.96222512
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.64817817509 -7.39004950749 0.152514438582
n= 0 D(0,1,n)=  -1.57626031694
n= 1 D(0,1,n)=  -9.56515143063
n= 2 D(0,1,n)=  -9.41081489609
n= 3 D(0,1,n)=  5.28104152283
n= 4 D(0,1,n)=  3.92963716664
n= 5 D(0,1,n)=  7.77697014764
n= 6 D(0,1,n)=  -9.43724283268
n= 7 D(0,1,n)=  -6.28785623816
n= 8 D(0,1,n)=  0.402483717474
n= 9 D(0,1,n)=  23.0564566714
n= 10 D(0,1,n)=  5.09170737144
n= 11 D(0,1,n)=  -16.1596389749
n= 12 D(0,1,n)=  -14.1686340858
n= 13 D(0,1,n)=  -6.22208778768
n= 14 D(0,1,n)=  10.4787706691
n= 15 D(0,1,n)=  9.98648529209
n= 16 D(0,1,n)=  15.9407406898
n= 17 D(0,1,n)=  8.57332772
n= 18 D(0,1,n)=  -9.42870132769
n= 19 D(0,1,n)=  -2.61701239915
n= 20 D(0,1,n)=  -7.38262638512
n= 21 D(0,1,n)=  -2.52603247972
n= 22 D(0,1,n)=  -3.56434086352
n= 23 D(0,1,n)=  -2.16360518308
n= 24 D(0,1,n)=  2.29126993034
n= 25 D(0,1,n)=  2.7308393168
n= 26 D(0,1,n)=  0.0904035803059
n= 27 D(0,1,n)=  0.0196769052952
n= 28 D(0,1,n)=  -1.672684369
n= 29 D(0,1,n)=  -0.725838549614
n= 30 D(0,1,n)=  -0.422028816678
n= 31 D(0,1,n)=  0.669531548062
n= 32 D(0,1,n)=  0.73891239159
n= 33 D(0,1,n)=  -9.09988060352
n= 34 D(0,1,n)=  -12.5518808483
n= 35 D(0,1,n)=  26.8819207536
n= 36 D(0,1,n)=  -1.58071802916
n= 37 D(0,1,n)=  -0.299575980193
n= 38 D(0,1,n)=  -3.27904615116
n= 39 D(0,1,n)=  7.47342629115
n= 40 D(0,1,n)=  12.7543196444
n= 41 D(0,1,n)=  -29.694464235
n= 42 D(0,1,n)=  -1.70440695095
n= 43 D(0,1,n)=  -1.42155314359
n= 44 D(0,1,n)=  0.373490816573
n= 45 D(0,1,n)=  7.28588896696
n= 46 D(0,1,n)=  2.54096458422
n= 47 D(0,1,n)=  21.1563549251
n= 48 D(0,1,n)=  -16.0585411133
n= 49 D(0,1,n)=  -4.42981707878
n= 50 D(0,1,n)=  -18.6400730592
n= 51 D(0,1,n)=  3.97884371507
n= 52 D(0,1,n)=  -12.0566422326
n= 53 D(0,1,n)=  -10.522521744
n= 54 D(0,1,n)=  -1.27140167592
n= 55 D(0,1,n)=  6.36102093566
n= 56 D(0,1,n)=  9.75409431936
n= 57 D(0,1,n)=  4.98502295443
n= 58 D(0,1,n)=  5.50306959614
n= 59 D(0,1,n)=  22.4310642948
n= 60 D(0,1,n)=  1.92007218008
n= 61 D(0,1,n)=  11.7132917705
n= 62 D(0,1,n)=  11.7103801652
n= 63 D(0,1,n)=  -0.608168204128
n= 64 D(0,1,n)=  0.532425786227
n= 65 D(0,1,n)=  -0.0743519125424
n= 66 D(0,1,n)=  -11.3027820521
n= 67 D(0,1,n)=  -7.47439099413
n= 68 D(0,1,n)=  -25.6190058118
n= 69 D(0,1,n)=  13.0466739924
n= 70 D(0,1,n)=  -0.302067732332
n= 71 D(0,1,n)=  3.04702430152
n= 72 D(0,1,n)=  -0.799526068682
n= 73 D(0,1,n)=  0.548838735386
n= 74 D(0,1,n)=  -1.07602520166
n= 75 D(0,1,n)=  0.659466135265
n= 76 D(0,1,n)=  0.148673952835
n= 77 D(0,1,n)=  1.33281430195
v=  [0.00018625241253167693, 0.00047914048060125744, 0.00035352685390280014, -0.00026787305189044579, 0.00049288906232853756, -0.00068083138203360062, 0.00034459134168189973, 0.000111721770755893, -1.7041565900279119e-05, -0.00070767798492995095, -0.00039440349408201823, -0.00021820146827029234, 0.0013883951609982364, -0.00057466554961768787, 4.9469852474228886e-05, -0.0010187392343191911, -0.00019093399678054161, -0.00031810051300887982, -0.00035621829071289164, -0.0020220605303601963, 0.0021523446406735095, 0.00078524700594012598, 0.0010686346274251684, 0.001933571795783102, 3.8423203898861833e-05, 0.0019555678698397628, -0.00069427396394958847, -0.00094266700967234182, -0.0019911678786515758, 0.0033196061742161633, -0.00035903751587434269, 0.00047115240356150541, 5.8052531110986576e-05, -0.00059760016779005518, -0.00046201244744461682, 0.00032849282579039597, 0.0017305364859116499, -0.00044667596871962123, -7.8816387642121756e-05, 0.00059132322240325363, 0.00056438447612968778, -0.00018884337020114248, 0.0015585775410419432, -0.0023163359813871422, 0.00025616794473473138, 2.5639561500049262e-05, 0.00041270439040337495, 0.00022161899942426755, 0.00048309597478599455, 8.2580394785126341e-05, -0.0003861265056966576, -0.00036712003538047331, -0.00076686389818426222, -0.0002939840167973515, -0.0010290646551108747, 0.00095346808562440412, 0.00034034481530079201, 0.0024167656964722921, -0.00081972183870643387, 0.00056438201514302485, -0.00016471226078496119, 0.00086798408568326498, -0.00016062951712623004, -0.00041999474599433204, -0.0017940038688781682, 0.0012217850737546243, 0.00068415275243912765, -0.00091055432200226887, 0.00041350429805501814, -9.3531634834949755e-05, 0.0011259059585906597, -0.0022918608976577512, 0.00035088419198835526, 0.00020588852175821003, -0.00011284022223793623, 0.00065777390004729608, -0.0035693124201487412, 3.022786894544885e-05]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999713
Pold_max = 1.9997814
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9997814
den_err = 1.9990554
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999907
Pold_max = 1.9999713
den_err = 1.9999166
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999995
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999919
Pold_max = 1.9999907
den_err = 1.9999958
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999946
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999920
Pold_max = 1.9999919
den_err = 1.9999946
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999758
Pold_max = 1.9999998
den_err = 0.39999892
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999101
Pold_max = 1.6006864
den_err = 0.31999337
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9123334
Pold_max = 1.5627568
den_err = 0.25597995
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5320694
Pold_max = 1.4732293
den_err = 0.18848649
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4905047
Pold_max = 1.4470415
den_err = 0.13404110
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4672448
Pold_max = 1.3827745
den_err = 0.10749574
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4602661
Pold_max = 1.3642860
den_err = 0.086085357
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4553961
Pold_max = 1.3848777
den_err = 0.068907865
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4519110
Pold_max = 1.3999554
den_err = 0.055149031
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4493526
Pold_max = 1.4110436
den_err = 0.044135032
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4474251
Pold_max = 1.4192170
den_err = 0.035796000
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4459343
Pold_max = 1.4252441
den_err = 0.029260228
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4447507
Pold_max = 1.4296803
den_err = 0.023945135
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4437871
Pold_max = 1.4329311
den_err = 0.019625345
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4429838
Pold_max = 1.4352950
den_err = 0.016114005
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4422997
Pold_max = 1.4369935
den_err = 0.013258102
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4417062
Pold_max = 1.4381915
den_err = 0.010933134
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4411830
Pold_max = 1.4390132
den_err = 0.0090381576
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4407159
Pold_max = 1.4395518
den_err = 0.0074914842
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4402945
Pold_max = 1.4398780
den_err = 0.0062270775
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4399111
Pold_max = 1.4400456
den_err = 0.0051915793
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4395604
Pold_max = 1.4400954
den_err = 0.0043418802
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4392379
Pold_max = 1.4400585
den_err = 0.0036431468
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4389404
Pold_max = 1.4399589
den_err = 0.0030672234
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4386654
Pold_max = 1.4398147
den_err = 0.0025913409
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4384106
Pold_max = 1.4396398
den_err = 0.0021970745
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4381743
Pold_max = 1.4394449
den_err = 0.0018695040
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4379551
Pold_max = 1.4392381
den_err = 0.0015965361
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4377517
Pold_max = 1.4390253
den_err = 0.0013683593
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4375628
Pold_max = 1.4388113
den_err = 0.0011770041
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4373874
Pold_max = 1.4385994
den_err = 0.0010159893
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4372246
Pold_max = 1.4383920
den_err = 0.00088003648
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4370735
Pold_max = 1.4381911
den_err = 0.00076484022
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4369333
Pold_max = 1.4379978
den_err = 0.00066688293
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4368032
Pold_max = 1.4378129
den_err = 0.00058328535
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4366825
Pold_max = 1.4376370
den_err = 0.00051168606
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4365706
Pold_max = 1.4374702
den_err = 0.00045014419
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4364669
Pold_max = 1.4373127
den_err = 0.00039706083
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4363708
Pold_max = 1.4371643
den_err = 0.00035111557
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4362817
Pold_max = 1.4370248
den_err = 0.00031121513
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4361992
Pold_max = 1.4368940
den_err = 0.00027645177
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4361228
Pold_max = 1.4367716
den_err = 0.00024606961
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4360520
Pold_max = 1.4366571
den_err = 0.00021943733
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4359864
Pold_max = 1.4365502
den_err = 0.00019602593
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4359257
Pold_max = 1.4364506
den_err = 0.00017539070
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4358695
Pold_max = 1.4363577
den_err = 0.00015715657
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4358175
Pold_max = 1.4362713
den_err = 0.00014472394
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4357694
Pold_max = 1.4361910
den_err = 0.00013501803
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4357248
Pold_max = 1.4361163
den_err = 0.00012592988
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4356835
Pold_max = 1.4360469
den_err = 0.00011742587
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4356454
Pold_max = 1.4359825
den_err = 0.00010947329
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4356100
Pold_max = 1.4359227
den_err = 0.00010204041
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4355773
Pold_max = 1.4358672
den_err = 9.5096660e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4355470
Pold_max = 1.4358158
den_err = 8.8612645e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4355190
Pold_max = 1.4357681
den_err = 8.2560263e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4354931
Pold_max = 1.4357239
den_err = 7.6912708e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4354691
Pold_max = 1.4356829
den_err = 7.1644494e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4354469
Pold_max = 1.4356450
den_err = 6.6731451e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4354263
Pold_max = 1.4356098
den_err = 6.2150712e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4354073
Pold_max = 1.4355772
den_err = 5.7880683e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4353896
Pold_max = 1.4355470
den_err = 5.3901009e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4353733
Pold_max = 1.4355191
den_err = 5.0192535e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4353582
Pold_max = 1.4354932
den_err = 4.6737259e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4353442
Pold_max = 1.4354692
den_err = 4.3518284e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4353313
Pold_max = 1.4354470
den_err = 4.0519763e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4353193
Pold_max = 1.4354265
den_err = 3.7726855e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4353082
Pold_max = 1.4354074
den_err = 3.5125664e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4352979
Pold_max = 1.4353898
den_err = 3.2703198e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4352883
Pold_max = 1.4353735
den_err = 3.0447307e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4352795
Pold_max = 1.4353583
den_err = 2.8346645e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4352713
Pold_max = 1.4353443
den_err = 2.6390614e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4352637
Pold_max = 1.4353314
den_err = 2.4569324e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4352567
Pold_max = 1.4353194
den_err = 2.2873546e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4352502
Pold_max = 1.4353082
den_err = 2.1294672e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4352442
Pold_max = 1.4352979
den_err = 1.9824678e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4352386
Pold_max = 1.4352884
den_err = 1.8456079e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4352334
Pold_max = 1.4352795
den_err = 1.7181902e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4352286
Pold_max = 1.4352713
den_err = 1.5995648e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4352241
Pold_max = 1.4352637
den_err = 1.4891263e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4352200
Pold_max = 1.4352567
den_err = 1.3863104e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4352162
Pold_max = 1.4352502
den_err = 1.2905917e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4352126
Pold_max = 1.4352442
den_err = 1.2014809e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4352093
Pold_max = 1.4352386
den_err = 1.1185221e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4352063
Pold_max = 1.4352334
den_err = 1.0412909e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4352034
Pold_max = 1.4352286
den_err = 9.6939207e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Ground state calculations, time = 6.8330000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.93978
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3540000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.24504
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3540000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.285
actual force: n=  0 MOL[i].f[n]=  -0.0991410230116
all forces: n= 

s=  0 force(s,n)=  (-0.0991410230116-0j)
s=  1 force(s,n)=  (-0.0920146383625-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0828229824221
all forces: n= 

s=  0 force(s,n)=  (-0.0828229824221-0j)
s=  1 force(s,n)=  (-0.044372787692-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0942543703852
all forces: n= 

s=  0 force(s,n)=  (-0.0942543703852-0j)
s=  1 force(s,n)=  (-0.049820122654-0j)
actual force: n=  3 MOL[i].f[n]=  0.170330146793
all forces: n= 

s=  0 force(s,n)=  (0.170330146793-0j)
s=  1 force(s,n)=  (0.176066742658-0j)
actual force: n=  4 MOL[i].f[n]=  0.0521655252523
all forces: n= 

s=  0 force(s,n)=  (0.0521655252523-0j)
s=  1 force(s,n)=  (0.0523230202163-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0209547662726
all forces: n= 

s=  0 force(s,n)=  (-0.0209547662726-0j)
s=  1 force(s,n)=  (-0.0186669250134-0j)
actual force: n=  6 MOL[i].f[n]=  -0.166051191563
all forces: n= 

s=  0 force(s,n)=  (-0.166051191563-0j)
s=  1 force(s,n)=  (-0.194966054214-0j)
actual force: n=  7 MOL[i].f[n]=  -0.10376380524
all forces: n= 

s=  0 force(s,n)=  (-0.10376380524-0j)
s=  1 force(s,n)=  (-0.0929733295483-0j)
actual force: n=  8 MOL[i].f[n]=  0.0338970453206
all forces: n= 

s=  0 force(s,n)=  (0.0338970453206-0j)
s=  1 force(s,n)=  (0.0696428722584-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0304180667404
all forces: n= 

s=  0 force(s,n)=  (-0.0304180667404-0j)
s=  1 force(s,n)=  (-0.0397064137933-0j)
actual force: n=  10 MOL[i].f[n]=  0.0232081509012
all forces: n= 

s=  0 force(s,n)=  (0.0232081509012-0j)
s=  1 force(s,n)=  (-0.00214078276797-0j)
actual force: n=  11 MOL[i].f[n]=  0.0773884713489
all forces: n= 

s=  0 force(s,n)=  (0.0773884713489-0j)
s=  1 force(s,n)=  (0.0436714236065-0j)
actual force: n=  12 MOL[i].f[n]=  0.0820240322222
all forces: n= 

s=  0 force(s,n)=  (0.0820240322222-0j)
s=  1 force(s,n)=  (0.0791766434901-0j)
actual force: n=  13 MOL[i].f[n]=  0.0447908709563
all forces: n= 

s=  0 force(s,n)=  (0.0447908709563-0j)
s=  1 force(s,n)=  (0.0370691951641-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0652118323477
all forces: n= 

s=  0 force(s,n)=  (-0.0652118323477-0j)
s=  1 force(s,n)=  (-0.0563882736601-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0371901545762
all forces: n= 

s=  0 force(s,n)=  (-0.0371901545762-0j)
s=  1 force(s,n)=  (-0.0417931671747-0j)
actual force: n=  16 MOL[i].f[n]=  -0.00262159676478
all forces: n= 

s=  0 force(s,n)=  (-0.00262159676478-0j)
s=  1 force(s,n)=  (-0.030144393665-0j)
actual force: n=  17 MOL[i].f[n]=  0.0723839044516
all forces: n= 

s=  0 force(s,n)=  (0.0723839044516-0j)
s=  1 force(s,n)=  (0.0253911175169-0j)
actual force: n=  18 MOL[i].f[n]=  0.0715032588053
all forces: n= 

s=  0 force(s,n)=  (0.0715032588053-0j)
s=  1 force(s,n)=  (0.0736013282052-0j)
actual force: n=  19 MOL[i].f[n]=  0.038087819419
all forces: n= 

s=  0 force(s,n)=  (0.038087819419-0j)
s=  1 force(s,n)=  (0.0336074238194-0j)
actual force: n=  20 MOL[i].f[n]=  0.000199521891979
all forces: n= 

s=  0 force(s,n)=  (0.000199521891979-0j)
s=  1 force(s,n)=  (0.00519352087494-0j)
actual force: n=  21 MOL[i].f[n]=  0.010160575631
all forces: n= 

s=  0 force(s,n)=  (0.010160575631-0j)
s=  1 force(s,n)=  (0.00948008138691-0j)
actual force: n=  22 MOL[i].f[n]=  0.0228072314328
all forces: n= 

s=  0 force(s,n)=  (0.0228072314328-0j)
s=  1 force(s,n)=  (0.0226436116676-0j)
actual force: n=  23 MOL[i].f[n]=  0.0158964817712
all forces: n= 

s=  0 force(s,n)=  (0.0158964817712-0j)
s=  1 force(s,n)=  (0.0174631573339-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0286625363911
all forces: n= 

s=  0 force(s,n)=  (-0.0286625363911-0j)
s=  1 force(s,n)=  (-0.027369970324-0j)
actual force: n=  25 MOL[i].f[n]=  -0.025248326119
all forces: n= 

s=  0 force(s,n)=  (-0.025248326119-0j)
s=  1 force(s,n)=  (-0.0265142288686-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0162144692576
all forces: n= 

s=  0 force(s,n)=  (-0.0162144692576-0j)
s=  1 force(s,n)=  (-0.014571105665-0j)
actual force: n=  27 MOL[i].f[n]=  0.00499363598637
all forces: n= 

s=  0 force(s,n)=  (0.00499363598637-0j)
s=  1 force(s,n)=  (0.00435654008615-0j)
actual force: n=  28 MOL[i].f[n]=  0.0209931201722
all forces: n= 

s=  0 force(s,n)=  (0.0209931201722-0j)
s=  1 force(s,n)=  (0.0197833937593-0j)
actual force: n=  29 MOL[i].f[n]=  0.0265225674438
all forces: n= 

s=  0 force(s,n)=  (0.0265225674438-0j)
s=  1 force(s,n)=  (0.0261707142509-0j)
actual force: n=  30 MOL[i].f[n]=  0.0208776537384
all forces: n= 

s=  0 force(s,n)=  (0.0208776537384-0j)
s=  1 force(s,n)=  (0.0192952640456-0j)
actual force: n=  31 MOL[i].f[n]=  0.00701859237624
all forces: n= 

s=  0 force(s,n)=  (0.00701859237624-0j)
s=  1 force(s,n)=  (0.0103499132609-0j)
actual force: n=  32 MOL[i].f[n]=  0.0137892322216
all forces: n= 

s=  0 force(s,n)=  (0.0137892322216-0j)
s=  1 force(s,n)=  (0.0103538395737-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0278470818411
all forces: n= 

s=  0 force(s,n)=  (-0.0278470818411-0j)
s=  1 force(s,n)=  (0.0761604498455-0j)
actual force: n=  34 MOL[i].f[n]=  0.0157559559355
all forces: n= 

s=  0 force(s,n)=  (0.0157559559355-0j)
s=  1 force(s,n)=  (0.0470960710968-0j)
actual force: n=  35 MOL[i].f[n]=  -0.121308061775
all forces: n= 

s=  0 force(s,n)=  (-0.121308061775-0j)
s=  1 force(s,n)=  (-0.0308421856184-0j)
actual force: n=  36 MOL[i].f[n]=  0.0288990665732
all forces: n= 

s=  0 force(s,n)=  (0.0288990665732-0j)
s=  1 force(s,n)=  (0.0169856738421-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0436293176095
all forces: n= 

s=  0 force(s,n)=  (-0.0436293176095-0j)
s=  1 force(s,n)=  (-0.0498130931689-0j)
actual force: n=  38 MOL[i].f[n]=  0.0362567297183
all forces: n= 

s=  0 force(s,n)=  (0.0362567297183-0j)
s=  1 force(s,n)=  (0.0335224226479-0j)
actual force: n=  39 MOL[i].f[n]=  0.0246677845004
all forces: n= 

s=  0 force(s,n)=  (0.0246677845004-0j)
s=  1 force(s,n)=  (-0.0893515802727-0j)
actual force: n=  40 MOL[i].f[n]=  -0.063691374421
all forces: n= 

s=  0 force(s,n)=  (-0.063691374421-0j)
s=  1 force(s,n)=  (-0.093510028371-0j)
actual force: n=  41 MOL[i].f[n]=  0.0818450003488
all forces: n= 

s=  0 force(s,n)=  (0.0818450003488-0j)
s=  1 force(s,n)=  (-0.0206287654726-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0413076913866
all forces: n= 

s=  0 force(s,n)=  (-0.0413076913866-0j)
s=  1 force(s,n)=  (-0.0198181637096-0j)
actual force: n=  43 MOL[i].f[n]=  0.086067622149
all forces: n= 

s=  0 force(s,n)=  (0.086067622149-0j)
s=  1 force(s,n)=  (0.0871358588993-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0504120194198
all forces: n= 

s=  0 force(s,n)=  (-0.0504120194198-0j)
s=  1 force(s,n)=  (-0.0389949412581-0j)
actual force: n=  45 MOL[i].f[n]=  0.0843883374741
all forces: n= 

s=  0 force(s,n)=  (0.0843883374741-0j)
s=  1 force(s,n)=  (0.101517010934-0j)
actual force: n=  46 MOL[i].f[n]=  0.0438047627919
all forces: n= 

s=  0 force(s,n)=  (0.0438047627919-0j)
s=  1 force(s,n)=  (0.0606928585058-0j)
actual force: n=  47 MOL[i].f[n]=  0.0676506410224
all forces: n= 

s=  0 force(s,n)=  (0.0676506410224-0j)
s=  1 force(s,n)=  (0.0432367614406-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0468166679768
all forces: n= 

s=  0 force(s,n)=  (-0.0468166679768-0j)
s=  1 force(s,n)=  (-0.0466177737316-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0423809822433
all forces: n= 

s=  0 force(s,n)=  (-0.0423809822433-0j)
s=  1 force(s,n)=  (-0.0352389491747-0j)
actual force: n=  50 MOL[i].f[n]=  0.0112878711464
all forces: n= 

s=  0 force(s,n)=  (0.0112878711464-0j)
s=  1 force(s,n)=  (0.00725694492411-0j)
actual force: n=  51 MOL[i].f[n]=  -0.157567745141
all forces: n= 

s=  0 force(s,n)=  (-0.157567745141-0j)
s=  1 force(s,n)=  (-0.129967378333-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0406291085064
all forces: n= 

s=  0 force(s,n)=  (-0.0406291085064-0j)
s=  1 force(s,n)=  (-0.0455001720907-0j)
actual force: n=  53 MOL[i].f[n]=  -0.119181675736
all forces: n= 

s=  0 force(s,n)=  (-0.119181675736-0j)
s=  1 force(s,n)=  (-0.115834841752-0j)
actual force: n=  54 MOL[i].f[n]=  0.137582594644
all forces: n= 

s=  0 force(s,n)=  (0.137582594644-0j)
s=  1 force(s,n)=  (0.123381175959-0j)
actual force: n=  55 MOL[i].f[n]=  0.00673000282917
all forces: n= 

s=  0 force(s,n)=  (0.00673000282917-0j)
s=  1 force(s,n)=  (0.00350246503178-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0957224951232
all forces: n= 

s=  0 force(s,n)=  (-0.0957224951232-0j)
s=  1 force(s,n)=  (-0.126239318102-0j)
actual force: n=  57 MOL[i].f[n]=  0.0111785631995
all forces: n= 

s=  0 force(s,n)=  (0.0111785631995-0j)
s=  1 force(s,n)=  (0.0127625217327-0j)
actual force: n=  58 MOL[i].f[n]=  0.0279662710123
all forces: n= 

s=  0 force(s,n)=  (0.0279662710123-0j)
s=  1 force(s,n)=  (0.0263852644658-0j)
actual force: n=  59 MOL[i].f[n]=  0.11880704262
all forces: n= 

s=  0 force(s,n)=  (0.11880704262-0j)
s=  1 force(s,n)=  (0.117887261424-0j)
actual force: n=  60 MOL[i].f[n]=  -0.00791818111883
all forces: n= 

s=  0 force(s,n)=  (-0.00791818111883-0j)
s=  1 force(s,n)=  (-0.0308681008138-0j)
actual force: n=  61 MOL[i].f[n]=  0.00968811149724
all forces: n= 

s=  0 force(s,n)=  (0.00968811149724-0j)
s=  1 force(s,n)=  (0.00301497719014-0j)
actual force: n=  62 MOL[i].f[n]=  0.0109352645777
all forces: n= 

s=  0 force(s,n)=  (0.0109352645777-0j)
s=  1 force(s,n)=  (0.0240539194873-0j)
actual force: n=  63 MOL[i].f[n]=  0.125061462733
all forces: n= 

s=  0 force(s,n)=  (0.125061462733-0j)
s=  1 force(s,n)=  (0.123577158396-0j)
actual force: n=  64 MOL[i].f[n]=  0.0181687968434
all forces: n= 

s=  0 force(s,n)=  (0.0181687968434-0j)
s=  1 force(s,n)=  (0.0248487993579-0j)
actual force: n=  65 MOL[i].f[n]=  0.00998706522526
all forces: n= 

s=  0 force(s,n)=  (0.00998706522526-0j)
s=  1 force(s,n)=  (0.0100038315166-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0646579812579
all forces: n= 

s=  0 force(s,n)=  (-0.0646579812579-0j)
s=  1 force(s,n)=  (-0.0402846013244-0j)
actual force: n=  67 MOL[i].f[n]=  -0.00480809967019
all forces: n= 

s=  0 force(s,n)=  (-0.00480809967019-0j)
s=  1 force(s,n)=  (0.00227108849067-0j)
actual force: n=  68 MOL[i].f[n]=  -0.000610876242452
all forces: n= 

s=  0 force(s,n)=  (-0.000610876242452-0j)
s=  1 force(s,n)=  (0.0311241457853-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0870290770483
all forces: n= 

s=  0 force(s,n)=  (-0.0870290770483-0j)
s=  1 force(s,n)=  (-0.0864932675518-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00111705995813
all forces: n= 

s=  0 force(s,n)=  (-0.00111705995813-0j)
s=  1 force(s,n)=  (-0.00415322550035-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00584967270567
all forces: n= 

s=  0 force(s,n)=  (-0.00584967270567-0j)
s=  1 force(s,n)=  (-0.0061989511115-0j)
actual force: n=  72 MOL[i].f[n]=  0.0063641980212
all forces: n= 

s=  0 force(s,n)=  (0.0063641980212-0j)
s=  1 force(s,n)=  (0.0062693019332-0j)
actual force: n=  73 MOL[i].f[n]=  0.00876794914016
all forces: n= 

s=  0 force(s,n)=  (0.00876794914016-0j)
s=  1 force(s,n)=  (0.00813013944718-0j)
actual force: n=  74 MOL[i].f[n]=  0.0192131591976
all forces: n= 

s=  0 force(s,n)=  (0.0192131591976-0j)
s=  1 force(s,n)=  (0.019457433877-0j)
actual force: n=  75 MOL[i].f[n]=  0.0165760877318
all forces: n= 

s=  0 force(s,n)=  (0.0165760877318-0j)
s=  1 force(s,n)=  (0.0166212170916-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0153081297548
all forces: n= 

s=  0 force(s,n)=  (-0.0153081297548-0j)
s=  1 force(s,n)=  (-0.0144930895253-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00633975904138
all forces: n= 

s=  0 force(s,n)=  (-0.00633975904138-0j)
s=  1 force(s,n)=  (-0.00624393621122-0j)
half  4.64282071405 -5.86490512167 0.170330146793 -113.559799403
end  4.64282071405 -4.16160365374 0.170330146793 0.21028390911
Hopping probability matrix = 

    -0.92029911      1.9202991
      1.7687342    -0.76873418
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.64282071405 -0.580804801116 0.170330146793
n= 0 D(0,1,n)=  -15.4940854381
n= 1 D(0,1,n)=  -13.5540350923
n= 2 D(0,1,n)=  -19.0663615393
n= 3 D(0,1,n)=  6.2357780864
n= 4 D(0,1,n)=  3.32632704013
n= 5 D(0,1,n)=  6.37209213155
n= 6 D(0,1,n)=  -10.5381417177
n= 7 D(0,1,n)=  -7.15252845535
n= 8 D(0,1,n)=  4.00912017144
n= 9 D(0,1,n)=  18.2307561084
n= 10 D(0,1,n)=  0.520207199474
n= 11 D(0,1,n)=  -11.8935410927
n= 12 D(0,1,n)=  -9.4592825045
n= 13 D(0,1,n)=  1.55640213124
n= 14 D(0,1,n)=  9.21147500417
n= 15 D(0,1,n)=  6.40042377729
n= 16 D(0,1,n)=  10.1550803466
n= 17 D(0,1,n)=  3.68697678569
n= 18 D(0,1,n)=  7.60728386211
n= 19 D(0,1,n)=  1.43211843397
n= 20 D(0,1,n)=  6.29653728939
n= 21 D(0,1,n)=  -2.36691535574
n= 22 D(0,1,n)=  -2.06689271205
n= 23 D(0,1,n)=  -2.36766379871
n= 24 D(0,1,n)=  2.67134460434
n= 25 D(0,1,n)=  3.54208834285
n= 26 D(0,1,n)=  -0.0132429079518
n= 27 D(0,1,n)=  -0.00775101120601
n= 28 D(0,1,n)=  -2.02395501877
n= 29 D(0,1,n)=  -0.900595849423
n= 30 D(0,1,n)=  -1.3864798081
n= 31 D(0,1,n)=  0.84431529339
n= 32 D(0,1,n)=  1.8795256268
n= 33 D(0,1,n)=  10.7498126951
n= 34 D(0,1,n)=  16.1666118235
n= 35 D(0,1,n)=  -19.8085538964
n= 36 D(0,1,n)=  -0.485810913148
n= 37 D(0,1,n)=  1.9429518306
n= 38 D(0,1,n)=  2.32207539834
n= 39 D(0,1,n)=  -22.876395972
n= 40 D(0,1,n)=  -17.0665771111
n= 41 D(0,1,n)=  -3.07774832086
n= 42 D(0,1,n)=  -2.27356467242
n= 43 D(0,1,n)=  -0.0557486176814
n= 44 D(0,1,n)=  0.325876334993
n= 45 D(0,1,n)=  2.10010556187
n= 46 D(0,1,n)=  1.16641544639
n= 47 D(0,1,n)=  24.2436580043
n= 48 D(0,1,n)=  4.98478013006
n= 49 D(0,1,n)=  2.71009646098
n= 50 D(0,1,n)=  4.80447845797
n= 51 D(0,1,n)=  11.6372077536
n= 52 D(0,1,n)=  1.73952952087
n= 53 D(0,1,n)=  7.73212778441
n= 54 D(0,1,n)=  6.35696341333
n= 55 D(0,1,n)=  -3.23339140446
n= 56 D(0,1,n)=  16.6039425434
n= 57 D(0,1,n)=  -2.04170436
n= 58 D(0,1,n)=  -2.93607581719
n= 59 D(0,1,n)=  -17.6667824703
n= 60 D(0,1,n)=  -1.42699221608
n= 61 D(0,1,n)=  -2.14215458917
n= 62 D(0,1,n)=  5.7629488976
n= 63 D(0,1,n)=  0.774441188647
n= 64 D(0,1,n)=  0.0802578877273
n= 65 D(0,1,n)=  0.324710526036
n= 66 D(0,1,n)=  -16.6673383848
n= 67 D(0,1,n)=  2.39446797767
n= 68 D(0,1,n)=  -24.2816928997
n= 69 D(0,1,n)=  7.50604417515
n= 70 D(0,1,n)=  3.22903572452
n= 71 D(0,1,n)=  4.70708027686
n= 72 D(0,1,n)=  -0.854412247969
n= 73 D(0,1,n)=  -0.448259539283
n= 74 D(0,1,n)=  -0.51741811375
n= 75 D(0,1,n)=  0.623933245443
n= 76 D(0,1,n)=  -0.126287102548
n= 77 D(0,1,n)=  1.31097565606
v=  [-0.00031068223059829356, 4.7994725304981976e-05, -0.0002326359008118169, 5.1268793209405925e-05, 0.00062778244069920533, -0.00053284889184608737, -8.3482122049188814e-05, -0.00017065728764027532, 0.0001190719342319673, -0.00025731660481441464, -0.00035955961452197239, -0.00045944695821312367, 0.0012152287312155257, -0.00049292950447533577, 0.00023149447738585278, -0.00088484434311054201, 7.301385588314501e-05, -0.00015527914246953126, 0.0027995956896390817, -0.0011598937153225171, 0.0041223666473279314, 0.00015611594455422706, 0.00067092898288851114, 0.0013666425282604529, 0.00056130219695559795, 0.0027877433871038746, -0.00087490828752101164, -0.00089073337905673337, -0.0023952009676313809, 0.0033268437347870783, -0.00056509800504604213, 0.00081142320247868435, 0.00079555537657479119, -0.00037764759586712766, -8.6080219405761113e-05, -0.00021202753582553197, 0.0018932746922898246, -0.00031435517323065161, 0.0010415562163833365, 9.6150926426021434e-05, 0.000130663511006351, -0.00019395248510634935, 0.00039838590361049515, -0.0013969074851067523, -0.00019072431072939591, 0.00015780701131075324, 0.00048331126204807155, 0.00091926750838643287, 0.00057106842994221409, 0.00011494542798305448, -0.00024980570651539493, -0.00020583952672251389, -0.00075835413574689, -0.00020005926559932215, -0.00073665858300563981, 0.00087481194049771407, 0.0006883847518951785, 0.0019003533462279574, -0.0014329158932164742, -0.0036637767574290302, -0.0002093718179761777, 0.00082065054817529761, 5.0749113960099153e-07, 0.0011833425404875638, -0.0015711524435861003, 0.0014319763556345899, 0.00018794608389316109, -0.00085214544598980022, -0.00022390243054595398, 0.0013050074311534736, 0.0021229138395976242, -0.00088443609362900998, 0.00015313032898046596, 0.00016123412316246987, -6.5411900322979121e-05, 0.0010332028747255351, -0.0037754107640871081, 0.00037093703510369903]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999708
Pold_max = 1.9998050
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9998050
den_err = 1.9990725
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999907
Pold_max = 1.9999708
den_err = 1.9999158
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999995
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999916
Pold_max = 1.9999907
den_err = 1.9999958
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999947
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999916
Pold_max = 1.9999916
den_err = 1.9999947
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999751
Pold_max = 1.9999998
den_err = 0.39999893
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999016
Pold_max = 1.6006845
den_err = 0.31999311
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9136682
Pold_max = 1.5581096
den_err = 0.25597931
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5351694
Pold_max = 1.4710027
den_err = 0.19036293
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4941130
Pold_max = 1.4532475
den_err = 0.13362975
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4742132
Pold_max = 1.3885836
den_err = 0.10708852
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4672761
Pold_max = 1.3680119
den_err = 0.085720091
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4624670
Pold_max = 1.3892522
den_err = 0.068591881
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4590482
Pold_max = 1.4048570
den_err = 0.054880313
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4565557
Pold_max = 1.4163790
den_err = 0.044027554
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4546908
Pold_max = 1.4249128
den_err = 0.035961749
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4532582
Pold_max = 1.4312414
den_err = 0.029391237
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4521282
Pold_max = 1.4359313
den_err = 0.024048498
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4512133
Pold_max = 1.4393967
den_err = 0.019706560
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4504543
Pold_max = 1.4419430
den_err = 0.016177434
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4498102
Pold_max = 1.4437970
den_err = 0.013307245
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4492528
Pold_max = 1.4451285
den_err = 0.010970818
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4487623
Pold_max = 1.4460648
den_err = 0.0090666688
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4483246
Pold_max = 1.4467024
den_err = 0.0075126755
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4479297
Pold_max = 1.4471144
den_err = 0.0062424482
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4475704
Pold_max = 1.4473564
den_err = 0.0052023416
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4472413
Pold_max = 1.4474711
den_err = 0.0043490126
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4469384
Pold_max = 1.4474909
den_err = 0.0036474378
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4466586
Pold_max = 1.4474410
den_err = 0.0030693070
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4463996
Pold_max = 1.4473405
den_err = 0.0025917257
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4461593
Pold_max = 1.4472041
den_err = 0.0021961677
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4459362
Pold_max = 1.4470432
den_err = 0.0018676303
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4457289
Pold_max = 1.4468664
den_err = 0.0015939539
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4455362
Pold_max = 1.4466804
den_err = 0.0013652732
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4453571
Pold_max = 1.4464901
den_err = 0.0011735756
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4451907
Pold_max = 1.4462993
den_err = 0.0010123451
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4450360
Pold_max = 1.4461109
den_err = 0.00087627511
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4448922
Pold_max = 1.4459268
den_err = 0.00076103800
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4447587
Pold_max = 1.4457487
den_err = 0.00066309818
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4446347
Pold_max = 1.4455774
den_err = 0.00057956208
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4445196
Pold_max = 1.4454136
den_err = 0.00050805687
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4444128
Pold_max = 1.4452579
den_err = 0.00044663263
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4443137
Pold_max = 1.4451102
den_err = 0.00039368331
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4442217
Pold_max = 1.4449707
den_err = 0.00034788288
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4441365
Pold_max = 1.4448393
den_err = 0.00030813366
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4440574
Pold_max = 1.4447158
den_err = 0.00027352448
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4439841
Pold_max = 1.4445999
den_err = 0.00024329685
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4439162
Pold_max = 1.4444914
den_err = 0.00021681742
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4438533
Pold_max = 1.4443900
den_err = 0.00019355570
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4437950
Pold_max = 1.4442952
den_err = 0.00017306589
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4437410
Pold_max = 1.4442068
den_err = 0.00015497212
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4436910
Pold_max = 1.4441245
den_err = 0.00014171269
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4436446
Pold_max = 1.4440478
den_err = 0.00013076306
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4436017
Pold_max = 1.4439764
den_err = 0.00012187870
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4435619
Pold_max = 1.4439100
den_err = 0.00011356728
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4435251
Pold_max = 1.4438484
den_err = 0.00010579711
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4434910
Pold_max = 1.4437911
den_err = 9.8537357e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4434594
Pold_max = 1.4437379
den_err = 9.1758182e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4434302
Pold_max = 1.4436885
den_err = 8.5430854e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4434031
Pold_max = 1.4436427
den_err = 7.9527818e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4433780
Pold_max = 1.4436002
den_err = 7.4022751e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4433547
Pold_max = 1.4435608
den_err = 6.8890585e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4433332
Pold_max = 1.4435242
den_err = 6.4107518e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4433133
Pold_max = 1.4434903
den_err = 5.9651006e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4432948
Pold_max = 1.4434589
den_err = 5.5499746e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4432777
Pold_max = 1.4434298
den_err = 5.1633645e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4432618
Pold_max = 1.4434028
den_err = 4.8033784e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4432471
Pold_max = 1.4433778
den_err = 4.4682380e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4432335
Pold_max = 1.4433546
den_err = 4.1562733e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4432209
Pold_max = 1.4433331
den_err = 3.8659188e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4432092
Pold_max = 1.4433132
den_err = 3.5957075e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4431984
Pold_max = 1.4432947
den_err = 3.3442666e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4431883
Pold_max = 1.4432776
den_err = 3.1103125e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4431790
Pold_max = 1.4432618
den_err = 2.8926454e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4431703
Pold_max = 1.4432471
den_err = 2.6901448e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4431623
Pold_max = 1.4432335
den_err = 2.5017649e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4431549
Pold_max = 1.4432208
den_err = 2.3265299e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4431480
Pold_max = 1.4432091
den_err = 2.1635299e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4431416
Pold_max = 1.4431983
den_err = 2.0119165e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4431357
Pold_max = 1.4431882
den_err = 1.8708992e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4431302
Pold_max = 1.4431789
den_err = 1.7397414e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4431251
Pold_max = 1.4431703
den_err = 1.6177570e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4431203
Pold_max = 1.4431623
den_err = 1.5043070e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4431159
Pold_max = 1.4431548
den_err = 1.3987967e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4431119
Pold_max = 1.4431479
den_err = 1.3006721e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4431081
Pold_max = 1.4431415
den_err = 1.2094178e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4431046
Pold_max = 1.4431356
den_err = 1.1245541e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4431013
Pold_max = 1.4431301
den_err = 1.0456345e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4430983
Pold_max = 1.4431250
den_err = 9.7224366e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8640000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7280000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.88346
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.19501
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3390000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.254
actual force: n=  0 MOL[i].f[n]=  -0.0444286525104
all forces: n= 

s=  0 force(s,n)=  (-0.0444286525104-0j)
s=  1 force(s,n)=  (-0.0315104607367-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0651571069311
all forces: n= 

s=  0 force(s,n)=  (-0.0651571069311-0j)
s=  1 force(s,n)=  (-0.0137776752757-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0770095891219
all forces: n= 

s=  0 force(s,n)=  (-0.0770095891219-0j)
s=  1 force(s,n)=  (-0.0266051266389-0j)
actual force: n=  3 MOL[i].f[n]=  0.160629409468
all forces: n= 

s=  0 force(s,n)=  (0.160629409468-0j)
s=  1 force(s,n)=  (0.160626235425-0j)
actual force: n=  4 MOL[i].f[n]=  0.0554293661274
all forces: n= 

s=  0 force(s,n)=  (0.0554293661274-0j)
s=  1 force(s,n)=  (0.0528182400403-0j)
actual force: n=  5 MOL[i].f[n]=  0.00329836698063
all forces: n= 

s=  0 force(s,n)=  (0.00329836698063-0j)
s=  1 force(s,n)=  (0.00781592859955-0j)
actual force: n=  6 MOL[i].f[n]=  -0.157091273992
all forces: n= 

s=  0 force(s,n)=  (-0.157091273992-0j)
s=  1 force(s,n)=  (-0.182499115364-0j)
actual force: n=  7 MOL[i].f[n]=  -0.103999258746
all forces: n= 

s=  0 force(s,n)=  (-0.103999258746-0j)
s=  1 force(s,n)=  (-0.0843332153557-0j)
actual force: n=  8 MOL[i].f[n]=  0.0218704293606
all forces: n= 

s=  0 force(s,n)=  (0.0218704293606-0j)
s=  1 force(s,n)=  (0.06924366754-0j)
actual force: n=  9 MOL[i].f[n]=  0.00891431490172
all forces: n= 

s=  0 force(s,n)=  (0.00891431490172-0j)
s=  1 force(s,n)=  (-0.00698213568977-0j)
actual force: n=  10 MOL[i].f[n]=  0.0545416219105
all forces: n= 

s=  0 force(s,n)=  (0.0545416219105-0j)
s=  1 force(s,n)=  (0.021685286128-0j)
actual force: n=  11 MOL[i].f[n]=  0.077181136816
all forces: n= 

s=  0 force(s,n)=  (0.077181136816-0j)
s=  1 force(s,n)=  (0.035462296301-0j)
actual force: n=  12 MOL[i].f[n]=  0.05282056108
all forces: n= 

s=  0 force(s,n)=  (0.05282056108-0j)
s=  1 force(s,n)=  (0.0552277499272-0j)
actual force: n=  13 MOL[i].f[n]=  0.0384414757163
all forces: n= 

s=  0 force(s,n)=  (0.0384414757163-0j)
s=  1 force(s,n)=  (0.0291677216788-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0501990709247
all forces: n= 

s=  0 force(s,n)=  (-0.0501990709247-0j)
s=  1 force(s,n)=  (-0.0405463660303-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0178433368324
all forces: n= 

s=  0 force(s,n)=  (-0.0178433368324-0j)
s=  1 force(s,n)=  (-0.0277859362622-0j)
actual force: n=  16 MOL[i].f[n]=  0.00810778194692
all forces: n= 

s=  0 force(s,n)=  (0.00810778194692-0j)
s=  1 force(s,n)=  (-0.0281093649613-0j)
actual force: n=  17 MOL[i].f[n]=  0.0784779720942
all forces: n= 

s=  0 force(s,n)=  (0.0784779720942-0j)
s=  1 force(s,n)=  (0.0193818592011-0j)
actual force: n=  18 MOL[i].f[n]=  0.0158265509684
all forces: n= 

s=  0 force(s,n)=  (0.0158265509684-0j)
s=  1 force(s,n)=  (0.0198960809835-0j)
actual force: n=  19 MOL[i].f[n]=  0.0217617571382
all forces: n= 

s=  0 force(s,n)=  (0.0217617571382-0j)
s=  1 force(s,n)=  (0.0145114884407-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0161953767537
all forces: n= 

s=  0 force(s,n)=  (-0.0161953767537-0j)
s=  1 force(s,n)=  (-0.00830928332118-0j)
actual force: n=  21 MOL[i].f[n]=  0.0056134597141
all forces: n= 

s=  0 force(s,n)=  (0.0056134597141-0j)
s=  1 force(s,n)=  (0.00480038173859-0j)
actual force: n=  22 MOL[i].f[n]=  0.0111448004432
all forces: n= 

s=  0 force(s,n)=  (0.0111448004432-0j)
s=  1 force(s,n)=  (0.0114164983822-0j)
actual force: n=  23 MOL[i].f[n]=  -0.00686682455309
all forces: n= 

s=  0 force(s,n)=  (-0.00686682455309-0j)
s=  1 force(s,n)=  (-0.00491872973906-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0605448461475
all forces: n= 

s=  0 force(s,n)=  (-0.0605448461475-0j)
s=  1 force(s,n)=  (-0.0590718786992-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0484275777523
all forces: n= 

s=  0 force(s,n)=  (-0.0484275777523-0j)
s=  1 force(s,n)=  (-0.0500746487073-0j)
actual force: n=  26 MOL[i].f[n]=  -0.007570986541
all forces: n= 

s=  0 force(s,n)=  (-0.007570986541-0j)
s=  1 force(s,n)=  (-0.00562226370709-0j)
actual force: n=  27 MOL[i].f[n]=  0.00750401610278
all forces: n= 

s=  0 force(s,n)=  (0.00750401610278-0j)
s=  1 force(s,n)=  (0.00637378117756-0j)
actual force: n=  28 MOL[i].f[n]=  0.0168666219637
all forces: n= 

s=  0 force(s,n)=  (0.0168666219637-0j)
s=  1 force(s,n)=  (0.0150944917566-0j)
actual force: n=  29 MOL[i].f[n]=  0.0150611075624
all forces: n= 

s=  0 force(s,n)=  (0.0150611075624-0j)
s=  1 force(s,n)=  (0.0144031244098-0j)
actual force: n=  30 MOL[i].f[n]=  0.0271124206195
all forces: n= 

s=  0 force(s,n)=  (0.0271124206195-0j)
s=  1 force(s,n)=  (0.0250714701692-0j)
actual force: n=  31 MOL[i].f[n]=  0.00510864956095
all forces: n= 

s=  0 force(s,n)=  (0.00510864956095-0j)
s=  1 force(s,n)=  (0.00940392294395-0j)
actual force: n=  32 MOL[i].f[n]=  0.00411132387392
all forces: n= 

s=  0 force(s,n)=  (0.00411132387392-0j)
s=  1 force(s,n)=  (-0.000392746712482-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0141234176811
all forces: n= 

s=  0 force(s,n)=  (-0.0141234176811-0j)
s=  1 force(s,n)=  (0.0947962902403-0j)
actual force: n=  34 MOL[i].f[n]=  -0.00228923795435
all forces: n= 

s=  0 force(s,n)=  (-0.00228923795435-0j)
s=  1 force(s,n)=  (0.0294301631107-0j)
actual force: n=  35 MOL[i].f[n]=  -0.110350697651
all forces: n= 

s=  0 force(s,n)=  (-0.110350697651-0j)
s=  1 force(s,n)=  (-0.022168508083-0j)
actual force: n=  36 MOL[i].f[n]=  0.0151297233766
all forces: n= 

s=  0 force(s,n)=  (0.0151297233766-0j)
s=  1 force(s,n)=  (0.00184789729009-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0244953681881
all forces: n= 

s=  0 force(s,n)=  (-0.0244953681881-0j)
s=  1 force(s,n)=  (-0.0300344685562-0j)
actual force: n=  38 MOL[i].f[n]=  0.0313826687604
all forces: n= 

s=  0 force(s,n)=  (0.0313826687604-0j)
s=  1 force(s,n)=  (0.029148791507-0j)
actual force: n=  39 MOL[i].f[n]=  0.0236885564793
all forces: n= 

s=  0 force(s,n)=  (0.0236885564793-0j)
s=  1 force(s,n)=  (-0.0856541260942-0j)
actual force: n=  40 MOL[i].f[n]=  -0.078218116907
all forces: n= 

s=  0 force(s,n)=  (-0.078218116907-0j)
s=  1 force(s,n)=  (-0.110723069144-0j)
actual force: n=  41 MOL[i].f[n]=  0.0879696248897
all forces: n= 

s=  0 force(s,n)=  (0.0879696248897-0j)
s=  1 force(s,n)=  (-0.017626627884-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0485488305985
all forces: n= 

s=  0 force(s,n)=  (-0.0485488305985-0j)
s=  1 force(s,n)=  (-0.0306732410875-0j)
actual force: n=  43 MOL[i].f[n]=  0.100030881347
all forces: n= 

s=  0 force(s,n)=  (0.100030881347-0j)
s=  1 force(s,n)=  (0.105581023656-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0523843330522
all forces: n= 

s=  0 force(s,n)=  (-0.0523843330522-0j)
s=  1 force(s,n)=  (-0.0435877122139-0j)
actual force: n=  45 MOL[i].f[n]=  0.0857282583161
all forces: n= 

s=  0 force(s,n)=  (0.0857282583161-0j)
s=  1 force(s,n)=  (0.106730013601-0j)
actual force: n=  46 MOL[i].f[n]=  0.0375005700753
all forces: n= 

s=  0 force(s,n)=  (0.0375005700753-0j)
s=  1 force(s,n)=  (0.0540012069481-0j)
actual force: n=  47 MOL[i].f[n]=  0.0360259482305
all forces: n= 

s=  0 force(s,n)=  (0.0360259482305-0j)
s=  1 force(s,n)=  (0.0268025711481-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0630217641651
all forces: n= 

s=  0 force(s,n)=  (-0.0630217641651-0j)
s=  1 force(s,n)=  (-0.0640409001285-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0446311340666
all forces: n= 

s=  0 force(s,n)=  (-0.0446311340666-0j)
s=  1 force(s,n)=  (-0.0388429122614-0j)
actual force: n=  50 MOL[i].f[n]=  0.00773820667858
all forces: n= 

s=  0 force(s,n)=  (0.00773820667858-0j)
s=  1 force(s,n)=  (0.00345588462183-0j)
actual force: n=  51 MOL[i].f[n]=  -0.124656979543
all forces: n= 

s=  0 force(s,n)=  (-0.124656979543-0j)
s=  1 force(s,n)=  (-0.10905038516-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0242953279549
all forces: n= 

s=  0 force(s,n)=  (-0.0242953279549-0j)
s=  1 force(s,n)=  (-0.0284723080553-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0912538391278
all forces: n= 

s=  0 force(s,n)=  (-0.0912538391278-0j)
s=  1 force(s,n)=  (-0.0934583636319-0j)
actual force: n=  54 MOL[i].f[n]=  0.180512411921
all forces: n= 

s=  0 force(s,n)=  (0.180512411921-0j)
s=  1 force(s,n)=  (0.173778987503-0j)
actual force: n=  55 MOL[i].f[n]=  0.00589093443436
all forces: n= 

s=  0 force(s,n)=  (0.00589093443436-0j)
s=  1 force(s,n)=  (0.00407073599908-0j)
actual force: n=  56 MOL[i].f[n]=  -0.123111624367
all forces: n= 

s=  0 force(s,n)=  (-0.123111624367-0j)
s=  1 force(s,n)=  (-0.138660402384-0j)
actual force: n=  57 MOL[i].f[n]=  0.0139221869262
all forces: n= 

s=  0 force(s,n)=  (0.0139221869262-0j)
s=  1 force(s,n)=  (0.0156353058976-0j)
actual force: n=  58 MOL[i].f[n]=  0.0349688830226
all forces: n= 

s=  0 force(s,n)=  (0.0349688830226-0j)
s=  1 force(s,n)=  (0.0330108336729-0j)
actual force: n=  59 MOL[i].f[n]=  0.145853587957
all forces: n= 

s=  0 force(s,n)=  (0.145853587957-0j)
s=  1 force(s,n)=  (0.144614715099-0j)
actual force: n=  60 MOL[i].f[n]=  0.00319812596915
all forces: n= 

s=  0 force(s,n)=  (0.00319812596915-0j)
s=  1 force(s,n)=  (-0.0111008328571-0j)
actual force: n=  61 MOL[i].f[n]=  0.00424246792461
all forces: n= 

s=  0 force(s,n)=  (0.00424246792461-0j)
s=  1 force(s,n)=  (-0.000140350417393-0j)
actual force: n=  62 MOL[i].f[n]=  0.0120566936202
all forces: n= 

s=  0 force(s,n)=  (0.0120566936202-0j)
s=  1 force(s,n)=  (0.0221668709023-0j)
actual force: n=  63 MOL[i].f[n]=  0.0994251899766
all forces: n= 

s=  0 force(s,n)=  (0.0994251899766-0j)
s=  1 force(s,n)=  (0.098448974404-0j)
actual force: n=  64 MOL[i].f[n]=  0.00918585488484
all forces: n= 

s=  0 force(s,n)=  (0.00918585488484-0j)
s=  1 force(s,n)=  (0.013871152776-0j)
actual force: n=  65 MOL[i].f[n]=  0.00289420410439
all forces: n= 

s=  0 force(s,n)=  (0.00289420410439-0j)
s=  1 force(s,n)=  (0.00286461786278-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0652527831909
all forces: n= 

s=  0 force(s,n)=  (-0.0652527831909-0j)
s=  1 force(s,n)=  (-0.050928437711-0j)
actual force: n=  67 MOL[i].f[n]=  -0.00235389513126
all forces: n= 

s=  0 force(s,n)=  (-0.00235389513126-0j)
s=  1 force(s,n)=  (0.00178013137592-0j)
actual force: n=  68 MOL[i].f[n]=  0.00683629821548
all forces: n= 

s=  0 force(s,n)=  (0.00683629821548-0j)
s=  1 force(s,n)=  (0.0226722949322-0j)
actual force: n=  69 MOL[i].f[n]=  -0.120294309341
all forces: n= 

s=  0 force(s,n)=  (-0.120294309341-0j)
s=  1 force(s,n)=  (-0.119729752844-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00644554624819
all forces: n= 

s=  0 force(s,n)=  (-0.00644554624819-0j)
s=  1 force(s,n)=  (-0.00819317417706-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0129432981705
all forces: n= 

s=  0 force(s,n)=  (-0.0129432981705-0j)
s=  1 force(s,n)=  (-0.0133117348484-0j)
actual force: n=  72 MOL[i].f[n]=  0.00553008046821
all forces: n= 

s=  0 force(s,n)=  (0.00553008046821-0j)
s=  1 force(s,n)=  (0.00543640621181-0j)
actual force: n=  73 MOL[i].f[n]=  0.00900286541831
all forces: n= 

s=  0 force(s,n)=  (0.00900286541831-0j)
s=  1 force(s,n)=  (0.00829383263394-0j)
actual force: n=  74 MOL[i].f[n]=  0.0181134800637
all forces: n= 

s=  0 force(s,n)=  (0.0181134800637-0j)
s=  1 force(s,n)=  (0.0182134131531-0j)
actual force: n=  75 MOL[i].f[n]=  0.0102509277151
all forces: n= 

s=  0 force(s,n)=  (0.0102509277151-0j)
s=  1 force(s,n)=  (0.0103576280643-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0119119620344
all forces: n= 

s=  0 force(s,n)=  (-0.0119119620344-0j)
s=  1 force(s,n)=  (-0.0114355426315-0j)
actual force: n=  77 MOL[i].f[n]=  -0.000985408944845
all forces: n= 

s=  0 force(s,n)=  (-0.000985408944845-0j)
s=  1 force(s,n)=  (-0.00103817008373-0j)
half  4.64384608992 1.12249666681 0.160629409468 -113.550469336
end  4.64384608992 2.72879076149 0.160629409468 0.20113857895
Hopping probability matrix = 

     0.91469499    0.085305005
    0.069770309     0.93022969
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.64384608992 2.72879076149 0.160629409468
n= 0 D(0,1,n)=  -3.89055733671
n= 1 D(0,1,n)=  -4.19194898869
n= 2 D(0,1,n)=  -10.876084841
n= 3 D(0,1,n)=  1.64389916681
n= 4 D(0,1,n)=  4.13624031654
n= 5 D(0,1,n)=  6.05775717087
n= 6 D(0,1,n)=  -4.55079996662
n= 7 D(0,1,n)=  -4.91293439273
n= 8 D(0,1,n)=  2.93331936988
n= 9 D(0,1,n)=  16.8612156466
n= 10 D(0,1,n)=  10.8449495024
n= 11 D(0,1,n)=  1.08332420559
n= 12 D(0,1,n)=  -15.5658221912
n= 13 D(0,1,n)=  -6.88275134064
n= 14 D(0,1,n)=  -0.482340086161
n= 15 D(0,1,n)=  2.97119613256
n= 16 D(0,1,n)=  3.28064809765
n= 17 D(0,1,n)=  6.65620743936
n= 18 D(0,1,n)=  4.98024191572
n= 19 D(0,1,n)=  2.55807367896
n= 20 D(0,1,n)=  0.0231548806278
n= 21 D(0,1,n)=  -1.43732915429
n= 22 D(0,1,n)=  -2.10161113998
n= 23 D(0,1,n)=  -0.865192596029
n= 24 D(0,1,n)=  -2.24703105767
n= 25 D(0,1,n)=  -2.65424494711
n= 26 D(0,1,n)=  0.857433976371
n= 27 D(0,1,n)=  0.115738636217
n= 28 D(0,1,n)=  1.72000719576
n= 29 D(0,1,n)=  0.765707806158
n= 30 D(0,1,n)=  0.431539301426
n= 31 D(0,1,n)=  -0.188818914118
n= 32 D(0,1,n)=  0.356602996855
n= 33 D(0,1,n)=  8.35453642304
n= 34 D(0,1,n)=  0.532610710322
n= 35 D(0,1,n)=  -19.4524999562
n= 36 D(0,1,n)=  0.123930341731
n= 37 D(0,1,n)=  0.0674762605659
n= 38 D(0,1,n)=  1.20617513504
n= 39 D(0,1,n)=  -14.4895273261
n= 40 D(0,1,n)=  2.48094702993
n= 41 D(0,1,n)=  6.09065270106
n= 42 D(0,1,n)=  0.0404894101191
n= 43 D(0,1,n)=  -2.51474018767
n= 44 D(0,1,n)=  0.5498232749
n= 45 D(0,1,n)=  6.81818357927
n= 46 D(0,1,n)=  -1.79665249666
n= 47 D(0,1,n)=  16.0019205763
n= 48 D(0,1,n)=  -3.62127681026
n= 49 D(0,1,n)=  -2.94427653119
n= 50 D(0,1,n)=  -16.1731203218
n= 51 D(0,1,n)=  4.64267740304
n= 52 D(0,1,n)=  -2.44605728587
n= 53 D(0,1,n)=  -6.25937914309
n= 54 D(0,1,n)=  3.9180188409
n= 55 D(0,1,n)=  4.05637208114
n= 56 D(0,1,n)=  11.7559735757
n= 57 D(0,1,n)=  3.46434025161
n= 58 D(0,1,n)=  1.53935690816
n= 59 D(0,1,n)=  8.59134748604
n= 60 D(0,1,n)=  -5.39909752379
n= 61 D(0,1,n)=  1.91681436424
n= 62 D(0,1,n)=  -3.30097603071
n= 63 D(0,1,n)=  -1.89853126322
n= 64 D(0,1,n)=  -0.482373177511
n= 65 D(0,1,n)=  -0.975100860265
n= 66 D(0,1,n)=  -9.78962343752
n= 67 D(0,1,n)=  -2.83268830389
n= 68 D(0,1,n)=  -10.6890850342
n= 69 D(0,1,n)=  8.42049632536
n= 70 D(0,1,n)=  0.739579255839
n= 71 D(0,1,n)=  4.44259858808
n= 72 D(0,1,n)=  0.0353248613638
n= 73 D(0,1,n)=  0.0529307796059
n= 74 D(0,1,n)=  0.639698802176
n= 75 D(0,1,n)=  0.0677678316107
n= 76 D(0,1,n)=  0.0230915249322
n= 77 D(0,1,n)=  1.06208088444
v=  [-0.00035126682145676452, -1.1524849944362302e-05, -0.00030298245624607118, 0.00019800020401602558, 0.00067841594000014275, -0.0005298359066024152, -0.0002269815243979321, -0.00026565830899226412, 0.00013905008745843813, -0.00024917357542621931, -0.00030973704991736108, -0.00038894369775663209, 0.0012634791448387101, -0.00045781406712154239, 0.00018563873700571084, -0.00090114383643238069, 8.0420135265766042e-05, -8.3591251685545391e-05, 0.0029718687057659356, -0.00092301560170831936, 0.0039460789390178075, 0.00021721881136226899, 0.0007922408461183253, 0.0012918967052863942, -9.773231268479622e-05, 0.0022606061163392053, -0.0009573189586190178, -0.00080905168544763417, -0.0022116067124233253, 0.0034907848506480822, -0.00026997757836919094, 0.00086703117859148978, 0.00084030739901152336, -0.00038871062209245156, -8.787340432011583e-05, -0.00029846643394915081, 0.0020579626956616901, -0.0005809888173722395, 0.0013831585662738531, 0.00011470642959725596, 6.9394411828303766e-05, -0.0001250449239791919, -0.00013007121211414056, -0.00030806496535538134, -0.00076093111515001892, 0.00023611787810900672, 0.0005175672029211607, 0.00095217641483775269, 0.00051349944305429881, 7.4175874703909199e-05, -0.00024273702596167197, -0.00031971091886618872, -0.00078054738017606221, -0.00028341762818755303, -0.00057176448947076936, 0.00088019317873663675, 0.00057592500750673582, 0.0020518972383647134, -0.0010522773724853671, -0.0020761511553390793, -0.00020645040067814995, 0.00082452594873826254, 1.1521013945981687e-05, 0.0022655920710666962, -0.001471163827628475, 0.0014634799517968594, 0.00012833911049776794, -0.00085429567710031324, -0.00021765762341396212, -4.4037939701516714e-06, 0.0020527536578260233, -0.0010253247192624937, 0.00021332560738214124, 0.00025923088711264717, 0.00013175448478218392, 0.0011447848763317297, -0.0039050732301388552, 0.00036021079592590474]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999704
Pold_max = 1.9998072
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9998072
den_err = 1.9990663
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999907
Pold_max = 1.9999704
den_err = 1.9999145
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999995
den_err = 1.9999955
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999913
Pold_max = 1.9999907
den_err = 1.9999958
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999948
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999913
Pold_max = 1.9999913
den_err = 1.9999948
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999747
Pold_max = 1.9999998
den_err = 0.39999895
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998962
Pold_max = 1.6006808
den_err = 0.31999286
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9171469
Pold_max = 1.5522424
den_err = 0.25597864
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5377900
Pold_max = 1.4679826
den_err = 0.19153707
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4975140
Pold_max = 1.4576490
den_err = 0.13342341
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4780130
Pold_max = 1.3928763
den_err = 0.10687092
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4710228
Pold_max = 1.3699939
den_err = 0.085519818
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4661909
Pold_max = 1.3915977
den_err = 0.068416526
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4627660
Pold_max = 1.4074828
den_err = 0.054730390
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4602772
Pold_max = 1.4192244
den_err = 0.044064727
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4584219
Pold_max = 1.4279327
den_err = 0.035987398
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4570022
Pold_max = 1.4344016
den_err = 0.029408586
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4558870
Pold_max = 1.4392057
den_err = 0.024059648
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4549878
Pold_max = 1.4427650
den_err = 0.019712991
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4542446
Pold_max = 1.4453894
den_err = 0.016180245
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4536162
Pold_max = 1.4473091
den_err = 0.013307282
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4530740
Pold_max = 1.4486962
den_err = 0.010968744
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4525980
Pold_max = 1.4496802
den_err = 0.0090630096
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4521741
Pold_max = 1.4503589
den_err = 0.0075078491
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4517922
Pold_max = 1.4508067
den_err = 0.0062367875
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4514450
Pold_max = 1.4510802
den_err = 0.0051961109
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4511272
Pold_max = 1.4512226
den_err = 0.0043424212
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4508349
Pold_max = 1.4512671
den_err = 0.0036406500
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4505649
Pold_max = 1.4512391
den_err = 0.0030624512
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4503149
Pold_max = 1.4511583
den_err = 0.0025849010
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4500830
Pold_max = 1.4510396
den_err = 0.0021894498
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4498677
Pold_max = 1.4508947
den_err = 0.0018610759
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4496676
Pold_max = 1.4507323
den_err = 0.0015876046
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4494816
Pold_max = 1.4505594
den_err = 0.0013591586
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4493086
Pold_max = 1.4503810
den_err = 0.0011677154
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4491478
Pold_max = 1.4502011
den_err = 0.0010067516
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4489983
Pold_max = 1.4500226
den_err = 0.00087095459
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4488594
Pold_max = 1.4498477
den_err = 0.00075599203
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4487303
Pold_max = 1.4496778
den_err = 0.00065832474
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4486104
Pold_max = 1.4495141
den_err = 0.00057505639
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4484991
Pold_max = 1.4493573
den_err = 0.00050381210
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4483958
Pold_max = 1.4492079
den_err = 0.00044264042
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4482999
Pold_max = 1.4490662
den_err = 0.00038993424
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4482109
Pold_max = 1.4489321
den_err = 0.00034436683
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4481285
Pold_max = 1.4488057
den_err = 0.00030484005
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4480520
Pold_max = 1.4486867
den_err = 0.00027044253
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4479811
Pold_max = 1.4485751
den_err = 0.00024041572
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4479153
Pold_max = 1.4484704
den_err = 0.00021412638
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4478544
Pold_max = 1.4483726
den_err = 0.00019104420
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4477980
Pold_max = 1.4482811
den_err = 0.00017072365
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4477457
Pold_max = 1.4481958
den_err = 0.00015344731
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4476973
Pold_max = 1.4481162
den_err = 0.00014042831
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4476524
Pold_max = 1.4480421
den_err = 0.00012839742
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4476109
Pold_max = 1.4479732
den_err = 0.00011730526
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4475724
Pold_max = 1.4479090
den_err = 0.00010824511
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4475368
Pold_max = 1.4478494
den_err = 0.00010076109
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4475037
Pold_max = 1.4477940
den_err = 9.3771019e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4474732
Pold_max = 1.4477425
den_err = 8.7246278e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4474448
Pold_max = 1.4476948
den_err = 8.1159230e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4474186
Pold_max = 1.4476505
den_err = 7.5483301e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4473943
Pold_max = 1.4476093
den_err = 7.0193049e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4473718
Pold_max = 1.4475712
den_err = 6.5264199e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4473510
Pold_max = 1.4475358
den_err = 6.0673670e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4473317
Pold_max = 1.4475030
den_err = 5.6399570e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4473138
Pold_max = 1.4474726
den_err = 5.2421192e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4472972
Pold_max = 1.4474444
den_err = 4.8718989e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4472818
Pold_max = 1.4474183
den_err = 4.5274545e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4472676
Pold_max = 1.4473941
den_err = 4.2070538e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4472544
Pold_max = 1.4473716
den_err = 3.9090702e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4472422
Pold_max = 1.4473508
den_err = 3.6319777e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4472309
Pold_max = 1.4473315
den_err = 3.3743469e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4472204
Pold_max = 1.4473137
den_err = 3.1348400e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4472106
Pold_max = 1.4472971
den_err = 2.9122059e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4472016
Pold_max = 1.4472818
den_err = 2.7052757e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4471932
Pold_max = 1.4472675
den_err = 2.5129581e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4471854
Pold_max = 1.4472543
den_err = 2.3342348e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4471782
Pold_max = 1.4472421
den_err = 2.1681560e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4471716
Pold_max = 1.4472308
den_err = 2.0138363e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4471654
Pold_max = 1.4472203
den_err = 1.8704510e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4471596
Pold_max = 1.4472105
den_err = 1.7372317e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4471543
Pold_max = 1.4472015
den_err = 1.6134630e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4471493
Pold_max = 1.4471931
den_err = 1.4984790e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4471447
Pold_max = 1.4471854
den_err = 1.3916599e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4471405
Pold_max = 1.4471781
den_err = 1.2924292e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4471365
Pold_max = 1.4471715
den_err = 1.2002505e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4471328
Pold_max = 1.4471653
den_err = 1.1146250e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4471294
Pold_max = 1.4471595
den_err = 1.0350888e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4471262
Pold_max = 1.4471542
den_err = 9.6121059e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Ground state calculations, time = 6.8020000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7270000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.82092
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3550000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.13336
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3390000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.223
actual force: n=  0 MOL[i].f[n]=  0.00650022828729
all forces: n= 

s=  0 force(s,n)=  (0.00650022828729-0j)
s=  1 force(s,n)=  (0.0210432185345-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0483231756922
all forces: n= 

s=  0 force(s,n)=  (-0.0483231756922-0j)
s=  1 force(s,n)=  (0.00664594648355-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0549170499629
all forces: n= 

s=  0 force(s,n)=  (-0.0549170499629-0j)
s=  1 force(s,n)=  (-0.00938527989781-0j)
actual force: n=  3 MOL[i].f[n]=  0.143139364173
all forces: n= 

s=  0 force(s,n)=  (0.143139364173-0j)
s=  1 force(s,n)=  (0.137749504737-0j)
actual force: n=  4 MOL[i].f[n]=  0.0529754335687
all forces: n= 

s=  0 force(s,n)=  (0.0529754335687-0j)
s=  1 force(s,n)=  (0.0483843631837-0j)
actual force: n=  5 MOL[i].f[n]=  0.025106196684
all forces: n= 

s=  0 force(s,n)=  (0.025106196684-0j)
s=  1 force(s,n)=  (0.031693269723-0j)
actual force: n=  6 MOL[i].f[n]=  -0.139096878617
all forces: n= 

s=  0 force(s,n)=  (-0.139096878617-0j)
s=  1 force(s,n)=  (-0.161283228508-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0986001095949
all forces: n= 

s=  0 force(s,n)=  (-0.0986001095949-0j)
s=  1 force(s,n)=  (-0.0764706251721-0j)
actual force: n=  8 MOL[i].f[n]=  0.009710140255
all forces: n= 

s=  0 force(s,n)=  (0.009710140255-0j)
s=  1 force(s,n)=  (0.0616182109393-0j)
actual force: n=  9 MOL[i].f[n]=  0.041370616217
all forces: n= 

s=  0 force(s,n)=  (0.041370616217-0j)
s=  1 force(s,n)=  (0.0225072188647-0j)
actual force: n=  10 MOL[i].f[n]=  0.0773432405246
all forces: n= 

s=  0 force(s,n)=  (0.0773432405246-0j)
s=  1 force(s,n)=  (0.0422857166845-0j)
actual force: n=  11 MOL[i].f[n]=  0.0764859144156
all forces: n= 

s=  0 force(s,n)=  (0.0764859144156-0j)
s=  1 force(s,n)=  (0.0327648279509-0j)
actual force: n=  12 MOL[i].f[n]=  0.0214777775796
all forces: n= 

s=  0 force(s,n)=  (0.0214777775796-0j)
s=  1 force(s,n)=  (0.027444477553-0j)
actual force: n=  13 MOL[i].f[n]=  0.0322185841148
all forces: n= 

s=  0 force(s,n)=  (0.0322185841148-0j)
s=  1 force(s,n)=  (0.0223317269544-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0324212380796
all forces: n= 

s=  0 force(s,n)=  (-0.0324212380796-0j)
s=  1 force(s,n)=  (-0.022988406353-0j)
actual force: n=  15 MOL[i].f[n]=  0.00315421604642
all forces: n= 

s=  0 force(s,n)=  (0.00315421604642-0j)
s=  1 force(s,n)=  (-0.00938021197382-0j)
actual force: n=  16 MOL[i].f[n]=  0.0178188684834
all forces: n= 

s=  0 force(s,n)=  (0.0178188684834-0j)
s=  1 force(s,n)=  (-0.0193092520559-0j)
actual force: n=  17 MOL[i].f[n]=  0.0793967060026
all forces: n= 

s=  0 force(s,n)=  (0.0793967060026-0j)
s=  1 force(s,n)=  (0.019796876247-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0352001496842
all forces: n= 

s=  0 force(s,n)=  (-0.0352001496842-0j)
s=  1 force(s,n)=  (-0.029236725001-0j)
actual force: n=  19 MOL[i].f[n]=  0.00851361407786
all forces: n= 

s=  0 force(s,n)=  (0.00851361407786-0j)
s=  1 force(s,n)=  (-0.000399684406692-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0344843031968
all forces: n= 

s=  0 force(s,n)=  (-0.0344843031968-0j)
s=  1 force(s,n)=  (-0.0242624922084-0j)
actual force: n=  21 MOL[i].f[n]=  0.00161194782959
all forces: n= 

s=  0 force(s,n)=  (0.00161194782959-0j)
s=  1 force(s,n)=  (0.000590866379059-0j)
actual force: n=  22 MOL[i].f[n]=  0.000740100864711
all forces: n= 

s=  0 force(s,n)=  (0.000740100864711-0j)
s=  1 force(s,n)=  (0.00133814524717-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0276211898372
all forces: n= 

s=  0 force(s,n)=  (-0.0276211898372-0j)
s=  1 force(s,n)=  (-0.0254712302537-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0835304815623
all forces: n= 

s=  0 force(s,n)=  (-0.0835304815623-0j)
s=  1 force(s,n)=  (-0.0819982110684-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0642384742089
all forces: n= 

s=  0 force(s,n)=  (-0.0642384742089-0j)
s=  1 force(s,n)=  (-0.0657375929439-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00168048374842
all forces: n= 

s=  0 force(s,n)=  (-0.00168048374842-0j)
s=  1 force(s,n)=  (0.000217312936537-0j)
actual force: n=  27 MOL[i].f[n]=  0.00928803147485
all forces: n= 

s=  0 force(s,n)=  (0.00928803147485-0j)
s=  1 force(s,n)=  (0.00783239480378-0j)
actual force: n=  28 MOL[i].f[n]=  0.0109738806289
all forces: n= 

s=  0 force(s,n)=  (0.0109738806289-0j)
s=  1 force(s,n)=  (0.00886886213669-0j)
actual force: n=  29 MOL[i].f[n]=  0.00249760162633
all forces: n= 

s=  0 force(s,n)=  (0.00249760162633-0j)
s=  1 force(s,n)=  (0.00177916398063-0j)
actual force: n=  30 MOL[i].f[n]=  0.0317678549756
all forces: n= 

s=  0 force(s,n)=  (0.0317678549756-0j)
s=  1 force(s,n)=  (0.0296007395025-0j)
actual force: n=  31 MOL[i].f[n]=  0.00352996222209
all forces: n= 

s=  0 force(s,n)=  (0.00352996222209-0j)
s=  1 force(s,n)=  (0.00807338993741-0j)
actual force: n=  32 MOL[i].f[n]=  -0.00346409401254
all forces: n= 

s=  0 force(s,n)=  (-0.00346409401254-0j)
s=  1 force(s,n)=  (-0.00832037163851-0j)
actual force: n=  33 MOL[i].f[n]=  0.00190296820938
all forces: n= 

s=  0 force(s,n)=  (0.00190296820938-0j)
s=  1 force(s,n)=  (0.113655689578-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0270103206638
all forces: n= 

s=  0 force(s,n)=  (-0.0270103206638-0j)
s=  1 force(s,n)=  (0.00545063035965-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0929019152644
all forces: n= 

s=  0 force(s,n)=  (-0.0929019152644-0j)
s=  1 force(s,n)=  (-0.00536519043395-0j)
actual force: n=  36 MOL[i].f[n]=  -0.00202234309579
all forces: n= 

s=  0 force(s,n)=  (-0.00202234309579-0j)
s=  1 force(s,n)=  (-0.0162384393991-0j)
actual force: n=  37 MOL[i].f[n]=  0.00189348928936
all forces: n= 

s=  0 force(s,n)=  (0.00189348928936-0j)
s=  1 force(s,n)=  (-0.00325450133583-0j)
actual force: n=  38 MOL[i].f[n]=  0.0253685946833
all forces: n= 

s=  0 force(s,n)=  (0.0253685946833-0j)
s=  1 force(s,n)=  (0.0232167777774-0j)
actual force: n=  39 MOL[i].f[n]=  0.0169111156294
all forces: n= 

s=  0 force(s,n)=  (0.0169111156294-0j)
s=  1 force(s,n)=  (-0.0905460637289-0j)
actual force: n=  40 MOL[i].f[n]=  -0.081256784445
all forces: n= 

s=  0 force(s,n)=  (-0.081256784445-0j)
s=  1 force(s,n)=  (-0.114746583155-0j)
actual force: n=  41 MOL[i].f[n]=  0.0864782570648
all forces: n= 

s=  0 force(s,n)=  (0.0864782570648-0j)
s=  1 force(s,n)=  (-0.020162665848-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0490244447785
all forces: n= 

s=  0 force(s,n)=  (-0.0490244447785-0j)
s=  1 force(s,n)=  (-0.0326179521829-0j)
actual force: n=  43 MOL[i].f[n]=  0.101941861584
all forces: n= 

s=  0 force(s,n)=  (0.101941861584-0j)
s=  1 force(s,n)=  (0.109051267736-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0511208691852
all forces: n= 

s=  0 force(s,n)=  (-0.0511208691852-0j)
s=  1 force(s,n)=  (-0.0436184792328-0j)
actual force: n=  45 MOL[i].f[n]=  0.08196758423
all forces: n= 

s=  0 force(s,n)=  (0.08196758423-0j)
s=  1 force(s,n)=  (0.104661175846-0j)
actual force: n=  46 MOL[i].f[n]=  0.030906368247
all forces: n= 

s=  0 force(s,n)=  (0.030906368247-0j)
s=  1 force(s,n)=  (0.047032517936-0j)
actual force: n=  47 MOL[i].f[n]=  0.00227451160867
all forces: n= 

s=  0 force(s,n)=  (0.00227451160867-0j)
s=  1 force(s,n)=  (-0.000612521920446-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0722783882092
all forces: n= 

s=  0 force(s,n)=  (-0.0722783882092-0j)
s=  1 force(s,n)=  (-0.0736053964766-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0436233796244
all forces: n= 

s=  0 force(s,n)=  (-0.0436233796244-0j)
s=  1 force(s,n)=  (-0.0380973410675-0j)
actual force: n=  50 MOL[i].f[n]=  0.0146989796034
all forces: n= 

s=  0 force(s,n)=  (0.0146989796034-0j)
s=  1 force(s,n)=  (0.00947835149163-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0730304132314
all forces: n= 

s=  0 force(s,n)=  (-0.0730304132314-0j)
s=  1 force(s,n)=  (-0.0617228504308-0j)
actual force: n=  52 MOL[i].f[n]=  -0.00350795652569
all forces: n= 

s=  0 force(s,n)=  (-0.00350795652569-0j)
s=  1 force(s,n)=  (-0.00748136418457-0j)
actual force: n=  53 MOL[i].f[n]=  -0.054168014891
all forces: n= 

s=  0 force(s,n)=  (-0.054168014891-0j)
s=  1 force(s,n)=  (-0.0586932150291-0j)
actual force: n=  54 MOL[i].f[n]=  0.194520419636
all forces: n= 

s=  0 force(s,n)=  (0.194520419636-0j)
s=  1 force(s,n)=  (0.190172013321-0j)
actual force: n=  55 MOL[i].f[n]=  0.00087420362908
all forces: n= 

s=  0 force(s,n)=  (0.00087420362908-0j)
s=  1 force(s,n)=  (-0.000260775027582-0j)
actual force: n=  56 MOL[i].f[n]=  -0.151448103328
all forces: n= 

s=  0 force(s,n)=  (-0.151448103328-0j)
s=  1 force(s,n)=  (-0.160690803953-0j)
actual force: n=  57 MOL[i].f[n]=  0.0132074336822
all forces: n= 

s=  0 force(s,n)=  (0.0132074336822-0j)
s=  1 force(s,n)=  (0.0150208402588-0j)
actual force: n=  58 MOL[i].f[n]=  0.0391361261049
all forces: n= 

s=  0 force(s,n)=  (0.0391361261049-0j)
s=  1 force(s,n)=  (0.0367392970636-0j)
actual force: n=  59 MOL[i].f[n]=  0.158180942688
all forces: n= 

s=  0 force(s,n)=  (0.158180942688-0j)
s=  1 force(s,n)=  (0.156548754854-0j)
actual force: n=  60 MOL[i].f[n]=  0.0133303389699
all forces: n= 

s=  0 force(s,n)=  (0.0133303389699-0j)
s=  1 force(s,n)=  (0.00267515244982-0j)
actual force: n=  61 MOL[i].f[n]=  -0.000957070049696
all forces: n= 

s=  0 force(s,n)=  (-0.000957070049696-0j)
s=  1 force(s,n)=  (-0.00393710905892-0j)
actual force: n=  62 MOL[i].f[n]=  0.0153039598266
all forces: n= 

s=  0 force(s,n)=  (0.0153039598266-0j)
s=  1 force(s,n)=  (0.0244523591196-0j)
actual force: n=  63 MOL[i].f[n]=  0.0559016217057
all forces: n= 

s=  0 force(s,n)=  (0.0559016217057-0j)
s=  1 force(s,n)=  (0.0552208837966-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00432591691529
all forces: n= 

s=  0 force(s,n)=  (-0.00432591691529-0j)
s=  1 force(s,n)=  (-0.000464273213745-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00959025819662
all forces: n= 

s=  0 force(s,n)=  (-0.00959025819662-0j)
s=  1 force(s,n)=  (-0.00966990448862-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0626656590293
all forces: n= 

s=  0 force(s,n)=  (-0.0626656590293-0j)
s=  1 force(s,n)=  (-0.0528705386722-0j)
actual force: n=  67 MOL[i].f[n]=  -0.000277986289002
all forces: n= 

s=  0 force(s,n)=  (-0.000277986289002-0j)
s=  1 force(s,n)=  (0.00241424067947-0j)
actual force: n=  68 MOL[i].f[n]=  0.0137069913242
all forces: n= 

s=  0 force(s,n)=  (0.0137069913242-0j)
s=  1 force(s,n)=  (0.0234508363652-0j)
actual force: n=  69 MOL[i].f[n]=  -0.126155621914
all forces: n= 

s=  0 force(s,n)=  (-0.126155621914-0j)
s=  1 force(s,n)=  (-0.125653503177-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00725929210338
all forces: n= 

s=  0 force(s,n)=  (-0.00725929210338-0j)
s=  1 force(s,n)=  (-0.00846956745012-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0144294610753
all forces: n= 

s=  0 force(s,n)=  (-0.0144294610753-0j)
s=  1 force(s,n)=  (-0.0148396150763-0j)
actual force: n=  72 MOL[i].f[n]=  0.00373190949639
all forces: n= 

s=  0 force(s,n)=  (0.00373190949639-0j)
s=  1 force(s,n)=  (0.00367145744442-0j)
actual force: n=  73 MOL[i].f[n]=  0.0092267291753
all forces: n= 

s=  0 force(s,n)=  (0.0092267291753-0j)
s=  1 force(s,n)=  (0.00844030200705-0j)
actual force: n=  74 MOL[i].f[n]=  0.0140428948835
all forces: n= 

s=  0 force(s,n)=  (0.0140428948835-0j)
s=  1 force(s,n)=  (0.0141296451281-0j)
actual force: n=  75 MOL[i].f[n]=  0.0032209519791
all forces: n= 

s=  0 force(s,n)=  (0.0032209519791-0j)
s=  1 force(s,n)=  (0.0033074875497-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00871199640269
all forces: n= 

s=  0 force(s,n)=  (-0.00871199640269-0j)
s=  1 force(s,n)=  (-0.00842773733796-0j)
actual force: n=  77 MOL[i].f[n]=  0.00499529011238
all forces: n= 

s=  0 force(s,n)=  (0.00499529011238-0j)
s=  1 force(s,n)=  (0.00493378982035-0j)
half  4.647806094 4.33508485617 0.143139364173 -113.544503408
end  4.647806094 5.7664784979 0.143139364173 0.195310251837
Hopping probability matrix = 

    -0.48131479      1.4813148
     0.36049955     0.63950045
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.647806094 5.04694260484 0.143139364173
n= 0 D(0,1,n)=  4.2118457819
n= 1 D(0,1,n)=  -3.35745594376
n= 2 D(0,1,n)=  -11.49626065
n= 3 D(0,1,n)=  -1.63728925751
n= 4 D(0,1,n)=  -0.642527439542
n= 5 D(0,1,n)=  2.32119491726
n= 6 D(0,1,n)=  -1.47466614542
n= 7 D(0,1,n)=  -2.25737622064
n= 8 D(0,1,n)=  2.26220297392
n= 9 D(0,1,n)=  13.9675385599
n= 10 D(0,1,n)=  0.88411556701
n= 11 D(0,1,n)=  -0.186773174936
n= 12 D(0,1,n)=  -12.9532604544
n= 13 D(0,1,n)=  0.475940390941
n= 14 D(0,1,n)=  -0.124676985416
n= 15 D(0,1,n)=  1.14177464089
n= 16 D(0,1,n)=  6.59376100596
n= 17 D(0,1,n)=  3.07822254127
n= 18 D(0,1,n)=  -2.21956309353
n= 19 D(0,1,n)=  -1.70327716797
n= 20 D(0,1,n)=  0.295739191862
n= 21 D(0,1,n)=  -1.15381373458
n= 22 D(0,1,n)=  0.618151671322
n= 23 D(0,1,n)=  2.65808575093
n= 24 D(0,1,n)=  0.638652460322
n= 25 D(0,1,n)=  -2.06262495299
n= 26 D(0,1,n)=  -1.21328181584
n= 27 D(0,1,n)=  -0.873288836773
n= 28 D(0,1,n)=  -0.583754489294
n= 29 D(0,1,n)=  -0.498507059144
n= 30 D(0,1,n)=  0.16443820199
n= 31 D(0,1,n)=  -0.840395539186
n= 32 D(0,1,n)=  -0.394017535358
n= 33 D(0,1,n)=  -7.63386645288
n= 34 D(0,1,n)=  -4.68294515834
n= 35 D(0,1,n)=  25.2902190455
n= 36 D(0,1,n)=  -1.41190768033
n= 37 D(0,1,n)=  2.03441646824
n= 38 D(0,1,n)=  -0.600511117809
n= 39 D(0,1,n)=  7.33056925818
n= 40 D(0,1,n)=  0.727358377577
n= 41 D(0,1,n)=  -28.8270238702
n= 42 D(0,1,n)=  -1.09975872654
n= 43 D(0,1,n)=  0.0160277588308
n= 44 D(0,1,n)=  0.408081173222
n= 45 D(0,1,n)=  11.2269927011
n= 46 D(0,1,n)=  7.31401944258
n= 47 D(0,1,n)=  5.44323408218
n= 48 D(0,1,n)=  -9.52725898823
n= 49 D(0,1,n)=  -6.79087313776
n= 50 D(0,1,n)=  10.8577781834
n= 51 D(0,1,n)=  12.3510797833
n= 52 D(0,1,n)=  2.74418890809
n= 53 D(0,1,n)=  -0.128400355146
n= 54 D(0,1,n)=  1.13020894588
n= 55 D(0,1,n)=  5.1940569503
n= 56 D(0,1,n)=  4.31583383904
n= 57 D(0,1,n)=  -0.847269220451
n= 58 D(0,1,n)=  0.630106841111
n= 59 D(0,1,n)=  -0.0717445926318
n= 60 D(0,1,n)=  -1.52827538415
n= 61 D(0,1,n)=  -1.76612727948
n= 62 D(0,1,n)=  -1.71760503405
n= 63 D(0,1,n)=  -2.83747330548
n= 64 D(0,1,n)=  -0.0753762507417
n= 65 D(0,1,n)=  -2.31129826749
n= 66 D(0,1,n)=  -13.6607492439
n= 67 D(0,1,n)=  -2.48861366369
n= 68 D(0,1,n)=  -12.0155406106
n= 69 D(0,1,n)=  6.61768096879
n= 70 D(0,1,n)=  0.102930774286
n= 71 D(0,1,n)=  1.52069451263
n= 72 D(0,1,n)=  0.16723413801
n= 73 D(0,1,n)=  -0.0137535886946
n= 74 D(0,1,n)=  0.299535711771
n= 75 D(0,1,n)=  -0.0895749161322
n= 76 D(0,1,n)=  -0.0699733241516
n= 77 D(0,1,n)=  0.834819145768
v=  [-0.00026078797448240054, -0.0001230585457814576, -0.00058390326744756278, 0.000295890839756169, 0.00071391088368072072, -0.00046031045113239464, -0.00038364324607934725, -0.00040103784551390122, 0.00019332748771218233, 6.8976865339049885e-05, -0.00022133956233818186, -0.00032282445704766765, 0.001023098119104588, -0.00041882993040145755, 0.00015352011148511146, -0.00087534459513410054, 0.00022904860042876832, 5.07225963112039e-05, 0.0020578338569419929, -0.001237737176490395, 0.003641450516805277, -4.1206217185980949e-05, 0.00094814748715516949, 0.0016270038837749318, -0.00085421291854186651, 0.001068023992511278, -0.0012658059942635596, -0.00091682561940707686, -0.0022317787401647192, 0.0033987376148301375, 0.0001151481642633645, 0.00070444777012132888, 0.0007083587128691775, -0.00051861407242460541, -0.0001896337068279022, 6.4057594750134829e-05, 0.0016982468181907452, -7.3782783097313211e-05, 0.001515666038916812, 0.00025412680623187821, 1.826437967391717e-05, -0.00055347613833129207, -0.00092674763073581743, 0.00080541224343246367, -0.0012197794673805646, 0.00053634395224168069, 0.00069260798453855217, 0.0010635118416335346, 0.00025624163872435974, -0.00010198091546290676, -1.1370283012678198e-05, -0.00013850917885793325, -0.0007286698982992974, -0.00033547618930816547, -0.0003713886051454387, 0.00098524792069045993, 0.00052420881856848293, 0.0019930096645255049, -0.00047556809083994304, -0.00037150150813633855, -0.00022494928795455381, 0.00078820161748314782, -8.9752779140355478e-06, 0.0021954129676712061, -0.0015362803322476041, 0.00080626902520993134, -0.00020310594255035396, -0.00090450157523704023, -0.00044631498541682855, 0.00020521270753835852, 0.0019983549628455229, -0.00081866795441008398, 0.00029394703322950728, 0.0003563748149716504, 0.00035625576521533455, 0.0011584204591131525, -0.0040166402081466494, 0.00061425834797074338]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999702
Pold_max = 1.9997963
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9997963
den_err = 1.9990693
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999906
Pold_max = 1.9999702
den_err = 1.9999136
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999995
den_err = 1.9999955
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999910
Pold_max = 1.9999906
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999949
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999910
Pold_max = 1.9999910
den_err = 1.9999949
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999763
Pold_max = 1.9999998
den_err = 0.39999898
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998919
Pold_max = 1.6006700
den_err = 0.31999261
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9228576
Pold_max = 1.5407471
den_err = 0.25597772
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5402152
Pold_max = 1.4611836
den_err = 0.19163394
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5006124
Pold_max = 1.4526092
den_err = 0.13316161
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4763868
Pold_max = 1.3890057
den_err = 0.10664201
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4692920
Pold_max = 1.3690187
den_err = 0.085326675
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4643885
Pold_max = 1.3904923
den_err = 0.068256439
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4609137
Pold_max = 1.4062523
den_err = 0.054599026
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4583900
Pold_max = 1.4178795
den_err = 0.043869117
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4565105
Pold_max = 1.4264864
den_err = 0.035827567
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4550744
Pold_max = 1.4328671
den_err = 0.029278080
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4539483
Pold_max = 1.4375958
den_err = 0.023953042
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4530424
Pold_max = 1.4410915
den_err = 0.019625798
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4522955
Pold_max = 1.4436628
den_err = 0.016108790
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4516657
Pold_max = 1.4455387
den_err = 0.013248572
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4511236
Pold_max = 1.4468901
den_err = 0.010920355
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4506488
Pold_max = 1.4478452
den_err = 0.0090229789
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4502269
Pold_max = 1.4485009
den_err = 0.0074745932
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4498476
Pold_max = 1.4489305
den_err = 0.0062090293
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4495033
Pold_max = 1.4491898
den_err = 0.0051728212
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4491886
Pold_max = 1.4493213
den_err = 0.0043227709
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4488995
Pold_max = 1.4493577
den_err = 0.0036239716
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4486327
Pold_max = 1.4493239
den_err = 0.0030482066
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4483859
Pold_max = 1.4492390
den_err = 0.0025726568
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4481571
Pold_max = 1.4491177
den_err = 0.0021788562
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4479448
Pold_max = 1.4489714
den_err = 0.0018518507
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4477475
Pold_max = 1.4488085
den_err = 0.0015795194
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4475643
Pold_max = 1.4486358
den_err = 0.0013520284
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4473939
Pold_max = 1.4484581
den_err = 0.0011613901
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4472356
Pold_max = 1.4482793
den_err = 0.0010011090
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4470884
Pold_max = 1.4481023
den_err = 0.00086589490
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4469517
Pold_max = 1.4479289
den_err = 0.00075143347
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4468247
Pold_max = 1.4477608
den_err = 0.00065420000
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4467068
Pold_max = 1.4475990
den_err = 0.00057130980
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4465974
Pold_max = 1.4474442
den_err = 0.00050039737
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4464958
Pold_max = 1.4472967
den_err = 0.00043951885
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4464015
Pold_max = 1.4471568
den_err = 0.00038707325
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4463141
Pold_max = 1.4470246
den_err = 0.00034173879
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4462331
Pold_max = 1.4469000
den_err = 0.00030242139
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4461579
Pold_max = 1.4467828
den_err = 0.00026821298
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4460883
Pold_max = 1.4466729
den_err = 0.00023835774
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4460237
Pold_max = 1.4465699
den_err = 0.00021222463
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4459640
Pold_max = 1.4464736
den_err = 0.00018928522
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4459086
Pold_max = 1.4463836
den_err = 0.00016909552
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4458573
Pold_max = 1.4462997
den_err = 0.00015130488
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4458097
Pold_max = 1.4462215
den_err = 0.00013850265
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4457657
Pold_max = 1.4461486
den_err = 0.00012666370
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4457250
Pold_max = 1.4460808
den_err = 0.00011574185
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4456873
Pold_max = 1.4460178
den_err = 0.00010568667
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4456523
Pold_max = 1.4459593
den_err = 9.6754049e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4456200
Pold_max = 1.4459049
den_err = 9.0025828e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4455900
Pold_max = 1.4458544
den_err = 8.3742555e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4455623
Pold_max = 1.4458075
den_err = 7.7878681e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4455366
Pold_max = 1.4457640
den_err = 7.2409449e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4455129
Pold_max = 1.4457237
den_err = 6.7310998e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4454908
Pold_max = 1.4456862
den_err = 6.2560440e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4454704
Pold_max = 1.4456516
den_err = 5.8135906e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4454516
Pold_max = 1.4456194
den_err = 5.4016578e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4454341
Pold_max = 1.4455896
den_err = 5.0182695e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4454179
Pold_max = 1.4455620
den_err = 4.6615550e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4454029
Pold_max = 1.4455364
den_err = 4.3297476e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4453890
Pold_max = 1.4455127
den_err = 4.0211822e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4453761
Pold_max = 1.4454908
den_err = 3.7342920e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4453642
Pold_max = 1.4454704
den_err = 3.4676053e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4453531
Pold_max = 1.4454515
den_err = 3.2197417e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4453429
Pold_max = 1.4454341
den_err = 2.9894076e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4453334
Pold_max = 1.4454179
den_err = 2.7753924e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4453246
Pold_max = 1.4454029
den_err = 2.5765642e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4453165
Pold_max = 1.4453890
den_err = 2.3918654e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4453089
Pold_max = 1.4453761
den_err = 2.2203086e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4453019
Pold_max = 1.4453642
den_err = 2.0609728e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4452954
Pold_max = 1.4453531
den_err = 1.9129992e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4452894
Pold_max = 1.4453429
den_err = 1.7755871e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4452838
Pold_max = 1.4453334
den_err = 1.6479911e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4452786
Pold_max = 1.4453246
den_err = 1.5295169e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4452738
Pold_max = 1.4453164
den_err = 1.4195181e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4452693
Pold_max = 1.4453089
den_err = 1.3173934e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4452652
Pold_max = 1.4453018
den_err = 1.2225833e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4452614
Pold_max = 1.4452953
den_err = 1.1345675e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4452578
Pold_max = 1.4452893
den_err = 1.0528622e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4452545
Pold_max = 1.4452837
den_err = 9.7701749e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9420000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Derivative couplings computations for all atoms, time = 3.7280000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.82702
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.13866
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.2760000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.269
actual force: n=  0 MOL[i].f[n]=  0.0378359404069
all forces: n= 

s=  0 force(s,n)=  (0.0378359404069-0j)
s=  1 force(s,n)=  (0.0508427011727-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0320664447125
all forces: n= 

s=  0 force(s,n)=  (-0.0320664447125-0j)
s=  1 force(s,n)=  (0.023060126986-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0255235656979
all forces: n= 

s=  0 force(s,n)=  (-0.0255235656979-0j)
s=  1 force(s,n)=  (0.0134210426234-0j)
actual force: n=  3 MOL[i].f[n]=  0.119768642623
all forces: n= 

s=  0 force(s,n)=  (0.119768642623-0j)
s=  1 force(s,n)=  (0.112306953326-0j)
actual force: n=  4 MOL[i].f[n]=  0.0447528906643
all forces: n= 

s=  0 force(s,n)=  (0.0447528906643-0j)
s=  1 force(s,n)=  (0.0396763302922-0j)
actual force: n=  5 MOL[i].f[n]=  0.0441973912007
all forces: n= 

s=  0 force(s,n)=  (0.0441973912007-0j)
s=  1 force(s,n)=  (0.0513858046006-0j)
actual force: n=  6 MOL[i].f[n]=  -0.115369154479
all forces: n= 

s=  0 force(s,n)=  (-0.115369154479-0j)
s=  1 force(s,n)=  (-0.136558742788-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0852686592356
all forces: n= 

s=  0 force(s,n)=  (-0.0852686592356-0j)
s=  1 force(s,n)=  (-0.0648599159258-0j)
actual force: n=  8 MOL[i].f[n]=  0.00446969581401
all forces: n= 

s=  0 force(s,n)=  (0.00446969581401-0j)
s=  1 force(s,n)=  (0.0569320362588-0j)
actual force: n=  9 MOL[i].f[n]=  0.0467703740383
all forces: n= 

s=  0 force(s,n)=  (0.0467703740383-0j)
s=  1 force(s,n)=  (0.0284330974489-0j)
actual force: n=  10 MOL[i].f[n]=  0.0841381935313
all forces: n= 

s=  0 force(s,n)=  (0.0841381935313-0j)
s=  1 force(s,n)=  (0.0490985636331-0j)
actual force: n=  11 MOL[i].f[n]=  0.0829275872366
all forces: n= 

s=  0 force(s,n)=  (0.0829275872366-0j)
s=  1 force(s,n)=  (0.0388667724205-0j)
actual force: n=  12 MOL[i].f[n]=  -0.00197079071804
all forces: n= 

s=  0 force(s,n)=  (-0.00197079071804-0j)
s=  1 force(s,n)=  (0.00427514366887-0j)
actual force: n=  13 MOL[i].f[n]=  0.0253647686168
all forces: n= 

s=  0 force(s,n)=  (0.0253647686168-0j)
s=  1 force(s,n)=  (0.0145156632282-0j)
actual force: n=  14 MOL[i].f[n]=  -0.021146205732
all forces: n= 

s=  0 force(s,n)=  (-0.021146205732-0j)
s=  1 force(s,n)=  (-0.0114495712516-0j)
actual force: n=  15 MOL[i].f[n]=  0.0228038554224
all forces: n= 

s=  0 force(s,n)=  (0.0228038554224-0j)
s=  1 force(s,n)=  (0.00979401214268-0j)
actual force: n=  16 MOL[i].f[n]=  0.0206178458787
all forces: n= 

s=  0 force(s,n)=  (0.0206178458787-0j)
s=  1 force(s,n)=  (-0.0138507995963-0j)
actual force: n=  17 MOL[i].f[n]=  0.0683091222686
all forces: n= 

s=  0 force(s,n)=  (0.0683091222686-0j)
s=  1 force(s,n)=  (0.0118542384058-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0673433392605
all forces: n= 

s=  0 force(s,n)=  (-0.0673433392605-0j)
s=  1 force(s,n)=  (-0.0593912857175-0j)
actual force: n=  19 MOL[i].f[n]=  0.001496088367
all forces: n= 

s=  0 force(s,n)=  (0.001496088367-0j)
s=  1 force(s,n)=  (-0.00856561620036-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0500138212614
all forces: n= 

s=  0 force(s,n)=  (-0.0500138212614-0j)
s=  1 force(s,n)=  (-0.0374446085865-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0017962486414
all forces: n= 

s=  0 force(s,n)=  (-0.0017962486414-0j)
s=  1 force(s,n)=  (-0.00296090862711-0j)
actual force: n=  22 MOL[i].f[n]=  -0.010038607474
all forces: n= 

s=  0 force(s,n)=  (-0.010038607474-0j)
s=  1 force(s,n)=  (-0.00922923259922-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0498828828735
all forces: n= 

s=  0 force(s,n)=  (-0.0498828828735-0j)
s=  1 force(s,n)=  (-0.0474550770088-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0846686890891
all forces: n= 

s=  0 force(s,n)=  (-0.0846686890891-0j)
s=  1 force(s,n)=  (-0.0832544878675-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0656912535771
all forces: n= 

s=  0 force(s,n)=  (-0.0656912535771-0j)
s=  1 force(s,n)=  (-0.0668680979774-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00186999420829
all forces: n= 

s=  0 force(s,n)=  (-0.00186999420829-0j)
s=  1 force(s,n)=  (-0.000144833257011-0j)
actual force: n=  27 MOL[i].f[n]=  0.0110112705096
all forces: n= 

s=  0 force(s,n)=  (0.0110112705096-0j)
s=  1 force(s,n)=  (0.00936572308711-0j)
actual force: n=  28 MOL[i].f[n]=  0.00651301148435
all forces: n= 

s=  0 force(s,n)=  (0.00651301148435-0j)
s=  1 force(s,n)=  (0.00400246897712-0j)
actual force: n=  29 MOL[i].f[n]=  -0.00765541869505
all forces: n= 

s=  0 force(s,n)=  (-0.00765541869505-0j)
s=  1 force(s,n)=  (-0.00827451582325-0j)
actual force: n=  30 MOL[i].f[n]=  0.0323690686676
all forces: n= 

s=  0 force(s,n)=  (0.0323690686676-0j)
s=  1 force(s,n)=  (0.0301797012717-0j)
actual force: n=  31 MOL[i].f[n]=  0.00263482058662
all forces: n= 

s=  0 force(s,n)=  (0.00263482058662-0j)
s=  1 force(s,n)=  (0.00727077303689-0j)
actual force: n=  32 MOL[i].f[n]=  -0.00541408360969
all forces: n= 

s=  0 force(s,n)=  (-0.00541408360969-0j)
s=  1 force(s,n)=  (-0.0105388880769-0j)
actual force: n=  33 MOL[i].f[n]=  0.00844480238398
all forces: n= 

s=  0 force(s,n)=  (0.00844480238398-0j)
s=  1 force(s,n)=  (0.123579394294-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0414150104883
all forces: n= 

s=  0 force(s,n)=  (-0.0414150104883-0j)
s=  1 force(s,n)=  (-0.00804415401287-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0988394450144
all forces: n= 

s=  0 force(s,n)=  (-0.0988394450144-0j)
s=  1 force(s,n)=  (-0.00943198012688-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0131676576005
all forces: n= 

s=  0 force(s,n)=  (-0.0131676576005-0j)
s=  1 force(s,n)=  (-0.0282399825153-0j)
actual force: n=  37 MOL[i].f[n]=  0.0208346518248
all forces: n= 

s=  0 force(s,n)=  (0.0208346518248-0j)
s=  1 force(s,n)=  (0.0158932859573-0j)
actual force: n=  38 MOL[i].f[n]=  0.0211524116991
all forces: n= 

s=  0 force(s,n)=  (0.0211524116991-0j)
s=  1 force(s,n)=  (0.0192105285183-0j)
actual force: n=  39 MOL[i].f[n]=  0.0071867083598
all forces: n= 

s=  0 force(s,n)=  (0.0071867083598-0j)
s=  1 force(s,n)=  (-0.100582942608-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0745502324261
all forces: n= 

s=  0 force(s,n)=  (-0.0745502324261-0j)
s=  1 force(s,n)=  (-0.108190622378-0j)
actual force: n=  41 MOL[i].f[n]=  0.103143148347
all forces: n= 

s=  0 force(s,n)=  (0.103143148347-0j)
s=  1 force(s,n)=  (-0.00566463066625-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0421907274385
all forces: n= 

s=  0 force(s,n)=  (-0.0421907274385-0j)
s=  1 force(s,n)=  (-0.0264028712925-0j)
actual force: n=  43 MOL[i].f[n]=  0.0905585385729
all forces: n= 

s=  0 force(s,n)=  (0.0905585385729-0j)
s=  1 force(s,n)=  (0.0982753273464-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0477659570929
all forces: n= 

s=  0 force(s,n)=  (-0.0477659570929-0j)
s=  1 force(s,n)=  (-0.0411740746103-0j)
actual force: n=  45 MOL[i].f[n]=  0.0675334842974
all forces: n= 

s=  0 force(s,n)=  (0.0675334842974-0j)
s=  1 force(s,n)=  (0.0915127308107-0j)
actual force: n=  46 MOL[i].f[n]=  0.0230494762841
all forces: n= 

s=  0 force(s,n)=  (0.0230494762841-0j)
s=  1 force(s,n)=  (0.0391345622245-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0397344257756
all forces: n= 

s=  0 force(s,n)=  (-0.0397344257756-0j)
s=  1 force(s,n)=  (-0.037892776148-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0640221161098
all forces: n= 

s=  0 force(s,n)=  (-0.0640221161098-0j)
s=  1 force(s,n)=  (-0.0649133799486-0j)
actual force: n=  49 MOL[i].f[n]=  -0.037608971194
all forces: n= 

s=  0 force(s,n)=  (-0.037608971194-0j)
s=  1 force(s,n)=  (-0.0319672472579-0j)
actual force: n=  50 MOL[i].f[n]=  0.0278093981853
all forces: n= 

s=  0 force(s,n)=  (0.0278093981853-0j)
s=  1 force(s,n)=  (0.0200236550794-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0323785809395
all forces: n= 

s=  0 force(s,n)=  (-0.0323785809395-0j)
s=  1 force(s,n)=  (-0.0224970986794-0j)
actual force: n=  52 MOL[i].f[n]=  0.0130747677782
all forces: n= 

s=  0 force(s,n)=  (0.0130747677782-0j)
s=  1 force(s,n)=  (0.0090499751543-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0130402343251
all forces: n= 

s=  0 force(s,n)=  (-0.0130402343251-0j)
s=  1 force(s,n)=  (-0.0205418606476-0j)
actual force: n=  54 MOL[i].f[n]=  0.1996193476
all forces: n= 

s=  0 force(s,n)=  (0.1996193476-0j)
s=  1 force(s,n)=  (0.195620176961-0j)
actual force: n=  55 MOL[i].f[n]=  -0.00538851777493
all forces: n= 

s=  0 force(s,n)=  (-0.00538851777493-0j)
s=  1 force(s,n)=  (-0.0060397556847-0j)
actual force: n=  56 MOL[i].f[n]=  -0.182102766275
all forces: n= 

s=  0 force(s,n)=  (-0.182102766275-0j)
s=  1 force(s,n)=  (-0.186234002336-0j)
actual force: n=  57 MOL[i].f[n]=  0.0101898998115
all forces: n= 

s=  0 force(s,n)=  (0.0101898998115-0j)
s=  1 force(s,n)=  (0.0120411444749-0j)
actual force: n=  58 MOL[i].f[n]=  0.0403124495579
all forces: n= 

s=  0 force(s,n)=  (0.0403124495579-0j)
s=  1 force(s,n)=  (0.0373539331093-0j)
actual force: n=  59 MOL[i].f[n]=  0.159689163459
all forces: n= 

s=  0 force(s,n)=  (0.159689163459-0j)
s=  1 force(s,n)=  (0.157753787713-0j)
actual force: n=  60 MOL[i].f[n]=  0.0183335020271
all forces: n= 

s=  0 force(s,n)=  (0.0183335020271-0j)
s=  1 force(s,n)=  (0.00919103862662-0j)
actual force: n=  61 MOL[i].f[n]=  -0.00600899475524
all forces: n= 

s=  0 force(s,n)=  (-0.00600899475524-0j)
s=  1 force(s,n)=  (-0.00786841892545-0j)
actual force: n=  62 MOL[i].f[n]=  0.0172474557486
all forces: n= 

s=  0 force(s,n)=  (0.0172474557486-0j)
s=  1 force(s,n)=  (0.0272095851651-0j)
actual force: n=  63 MOL[i].f[n]=  0.0225281896085
all forces: n= 

s=  0 force(s,n)=  (0.0225281896085-0j)
s=  1 force(s,n)=  (0.022063756633-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0134940418561
all forces: n= 

s=  0 force(s,n)=  (-0.0134940418561-0j)
s=  1 force(s,n)=  (-0.00997646588092-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0188460379943
all forces: n= 

s=  0 force(s,n)=  (-0.0188460379943-0j)
s=  1 force(s,n)=  (-0.0189673740474-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0467177929912
all forces: n= 

s=  0 force(s,n)=  (-0.0467177929912-0j)
s=  1 force(s,n)=  (-0.0400947191555-0j)
actual force: n=  67 MOL[i].f[n]=  0.00299979090857
all forces: n= 

s=  0 force(s,n)=  (0.00299979090857-0j)
s=  1 force(s,n)=  (0.00459845819685-0j)
actual force: n=  68 MOL[i].f[n]=  0.0349773149076
all forces: n= 

s=  0 force(s,n)=  (0.0349773149076-0j)
s=  1 force(s,n)=  (0.0409773837416-0j)
actual force: n=  69 MOL[i].f[n]=  -0.132991962606
all forces: n= 

s=  0 force(s,n)=  (-0.132991962606-0j)
s=  1 force(s,n)=  (-0.132549537425-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0080870955578
all forces: n= 

s=  0 force(s,n)=  (-0.0080870955578-0j)
s=  1 force(s,n)=  (-0.00895480016793-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0165491897352
all forces: n= 

s=  0 force(s,n)=  (-0.0165491897352-0j)
s=  1 force(s,n)=  (-0.0170086590646-0j)
actual force: n=  72 MOL[i].f[n]=  0.000375987075508
all forces: n= 

s=  0 force(s,n)=  (0.000375987075508-0j)
s=  1 force(s,n)=  (0.000362629614526-0j)
actual force: n=  73 MOL[i].f[n]=  0.00941324907231
all forces: n= 

s=  0 force(s,n)=  (0.00941324907231-0j)
s=  1 force(s,n)=  (0.00844876759858-0j)
actual force: n=  74 MOL[i].f[n]=  0.00611205169594
all forces: n= 

s=  0 force(s,n)=  (0.00611205169594-0j)
s=  1 force(s,n)=  (0.00625831318485-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00215401295728
all forces: n= 

s=  0 force(s,n)=  (-0.00215401295728-0j)
s=  1 force(s,n)=  (-0.002122246907-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00614271407611
all forces: n= 

s=  0 force(s,n)=  (-0.00614271407611-0j)
s=  1 force(s,n)=  (-0.00596310913447-0j)
actual force: n=  77 MOL[i].f[n]=  0.00834928772764
all forces: n= 

s=  0 force(s,n)=  (0.00834928772764-0j)
s=  1 force(s,n)=  (0.00832970393929-0j)
half  4.65372391079 6.47833624657 0.119768642623 -113.540851427
end  4.65372391079 7.6760226728 0.119768642623 0.19178702283
Hopping probability matrix = 

     0.96477877    0.035221229
    0.054558964     0.94544104
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.65372391079 7.6760226728 0.119768642623
n= 0 D(0,1,n)=  -3.70456579842
n= 1 D(0,1,n)=  -3.96455925944
n= 2 D(0,1,n)=  -2.32417573506
n= 3 D(0,1,n)=  2.39666170303
n= 4 D(0,1,n)=  2.7746990305
n= 5 D(0,1,n)=  4.72347584316
n= 6 D(0,1,n)=  -4.07921703652
n= 7 D(0,1,n)=  -0.238472693078
n= 8 D(0,1,n)=  4.1473099199
n= 9 D(0,1,n)=  1.37565901194
n= 10 D(0,1,n)=  -7.56352074278
n= 11 D(0,1,n)=  7.60245530548
n= 12 D(0,1,n)=  1.36736756048
n= 13 D(0,1,n)=  6.76580599371
n= 14 D(0,1,n)=  -19.9352823095
n= 15 D(0,1,n)=  -1.20427723176
n= 16 D(0,1,n)=  -1.28232597886
n= 17 D(0,1,n)=  6.97451282625
n= 18 D(0,1,n)=  2.96230759246
n= 19 D(0,1,n)=  1.46598236921
n= 20 D(0,1,n)=  -0.650744586795
n= 21 D(0,1,n)=  -0.142896883813
n= 22 D(0,1,n)=  -1.42795956914
n= 23 D(0,1,n)=  -1.65724231354
n= 24 D(0,1,n)=  -1.90322435982
n= 25 D(0,1,n)=  2.57219268189
n= 26 D(0,1,n)=  1.92826510454
n= 27 D(0,1,n)=  1.41978955062
n= 28 D(0,1,n)=  0.299036832876
n= 29 D(0,1,n)=  -0.278174823827
n= 30 D(0,1,n)=  1.81023673682
n= 31 D(0,1,n)=  -0.535707113788
n= 32 D(0,1,n)=  -2.15299578627
n= 33 D(0,1,n)=  10.027738588
n= 34 D(0,1,n)=  10.7752565009
n= 35 D(0,1,n)=  -19.0094539385
n= 36 D(0,1,n)=  2.60861668649
n= 37 D(0,1,n)=  -3.44926915327
n= 38 D(0,1,n)=  0.0621807236322
n= 39 D(0,1,n)=  -8.8458367957
n= 40 D(0,1,n)=  -12.8202840887
n= 41 D(0,1,n)=  9.60345196959
n= 42 D(0,1,n)=  -0.97637584737
n= 43 D(0,1,n)=  -0.0456091615373
n= 44 D(0,1,n)=  -0.0762727673586
n= 45 D(0,1,n)=  -7.30731060806
n= 46 D(0,1,n)=  8.47479415754
n= 47 D(0,1,n)=  5.81666434826
n= 48 D(0,1,n)=  -2.2458227712
n= 49 D(0,1,n)=  -2.33565318856
n= 50 D(0,1,n)=  10.2370090251
n= 51 D(0,1,n)=  -9.43849156684
n= 52 D(0,1,n)=  0.530857951719
n= 53 D(0,1,n)=  -7.5408958629
n= 54 D(0,1,n)=  3.85038783712
n= 55 D(0,1,n)=  8.20787732782
n= 56 D(0,1,n)=  13.9674440328
n= 57 D(0,1,n)=  -4.07150245081
n= 58 D(0,1,n)=  -1.18814928361
n= 59 D(0,1,n)=  -4.70460156119
n= 60 D(0,1,n)=  9.6790512926
n= 61 D(0,1,n)=  -8.90632977874
n= 62 D(0,1,n)=  12.6178927272
n= 63 D(0,1,n)=  1.23735490819
n= 64 D(0,1,n)=  4.35343417957
n= 65 D(0,1,n)=  -0.295708025119
n= 66 D(0,1,n)=  -1.95109234652
n= 67 D(0,1,n)=  -1.95279047191
n= 68 D(0,1,n)=  -22.3379833761
n= 69 D(0,1,n)=  6.90338521978
n= 70 D(0,1,n)=  0.157223051633
n= 71 D(0,1,n)=  2.29977433708
n= 72 D(0,1,n)=  0.29636340146
n= 73 D(0,1,n)=  -0.372579827932
n= 74 D(0,1,n)=  0.0032845552445
n= 75 D(0,1,n)=  -0.0643063921491
n= 76 D(0,1,n)=  -0.293949766074
n= 77 D(0,1,n)=  0.979810367814
v=  [-0.00022622568023318381, -0.0001523505333932742, -0.00060721847987397647, 0.00040529684430198437, 0.00075479165891734158, -0.00041993711236250293, -0.00048903041556685783, -0.00047892887872315597, 0.00019741045592354571, 0.0001117005669908239, -0.00014448118453255708, -0.00024707194130141872, 0.0010212978453974244, -0.00039565977559446655, 0.00013420352051625583, -0.00085451377785695235, 0.00024788254636435144, 0.00011312146781703884, 0.0013247973164090753, -0.0012214521592500724, 0.0030970468843316691, -6.0758498146369569e-05, 0.00083887660490758215, 0.0010840255240004647, -0.0017758369963334101, 0.00035297050995069851, -0.0012861610004202657, -0.00079696723801550638, -0.0021608841949970745, 0.0033154078943533278, 0.00046748754001945276, 0.00073312796015867921, 0.00064942606766649712, -0.00051199916714098439, -0.00022207453365173348, -1.3364414354060765e-05, 0.001554916025859618, 0.00015300373008402362, 0.0017459113885852605, 0.00025975623282346877, -4.0131625815361974e-05, -0.00047268299173686807, -0.0013859963882781223, 0.0017911477082929864, -0.0017397149550936481, 0.00059803429562576736, 0.00071366317103729589, 0.0010272153230136618, 0.00019775885247279841, -0.0001363358783589933, 1.4032986805334851e-05, -0.00016808629600551254, -0.0007167263872795706, -0.00034738815478269633, -0.00018904074870583072, 0.00098032562895140549, 0.00035786197152596748, 0.0021039273735108566, -3.6764507755881613e-05, 0.0013667252152166742, -0.00020820203957467825, 0.00078271253375379103, 6.7798912246821339e-06, 0.0024406337475796147, -0.0016831638380049052, 0.00060112870033399146, -0.00024578161257914966, -0.00090176133262768337, -0.00041436398229960884, -0.0012424132827705959, 0.0019103264122011382, -0.0009988069395765976, 0.00029803967651304865, 0.00045883863115477269, 0.00042278583752759427, 0.0011349738907694125, -0.0040835040424215601, 0.00070514087709676516]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999700
Pold_max = 1.9997712
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9997712
den_err = 1.9990585
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999906
Pold_max = 1.9999700
den_err = 1.9999127
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999995
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999907
Pold_max = 1.9999906
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999951
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999908
Pold_max = 1.9999907
den_err = 1.9999951
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999780
Pold_max = 1.9999998
den_err = 0.39999901
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998901
Pold_max = 1.6006563
den_err = 0.31999236
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9290714
Pold_max = 1.5269930
den_err = 0.25597739
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5253446
Pold_max = 1.4543547
den_err = 0.18966235
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4899612
Pold_max = 1.4025296
den_err = 0.12885400
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4737602
Pold_max = 1.3506166
den_err = 0.10322526
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4659593
Pold_max = 1.3670547
den_err = 0.082570454
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4605387
Pold_max = 1.3883958
den_err = 0.066021219
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4567013
Pold_max = 1.4039085
den_err = 0.053006422
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4539274
Pold_max = 1.4152346
den_err = 0.043340895
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4518766
Pold_max = 1.4235279
den_err = 0.035411952
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4503236
Pold_max = 1.4296078
den_err = 0.028945135
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4491177
Pold_max = 1.4340616
den_err = 0.023684233
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4481571
Pold_max = 1.4373140
den_err = 0.019408263
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4473726
Pold_max = 1.4396747
den_err = 0.015932855
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4467164
Pold_max = 1.4413712
den_err = 0.013106594
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4461557
Pold_max = 1.4425715
den_err = 0.010806133
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4456674
Pold_max = 1.4434005
den_err = 0.0089314225
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4452352
Pold_max = 1.4439515
den_err = 0.0074015036
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4448477
Pold_max = 1.4442947
den_err = 0.0061509419
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4444965
Pold_max = 1.4444828
den_err = 0.0051268818
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4441759
Pold_max = 1.4445558
den_err = 0.0042866344
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4438811
Pold_max = 1.4445439
den_err = 0.0035957170
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4436091
Pold_max = 1.4444703
den_err = 0.0030262658
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4433571
Pold_max = 1.4443525
den_err = 0.0025557533
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4431231
Pold_max = 1.4442038
den_err = 0.0021659549
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4429056
Pold_max = 1.4440344
den_err = 0.0018421145
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4427032
Pold_max = 1.4438522
den_err = 0.0015722740
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4425147
Pold_max = 1.4436629
den_err = 0.0013467319
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4423392
Pold_max = 1.4434709
den_err = 0.0011576091
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4421756
Pold_max = 1.4432797
den_err = 0.00099849754
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4420232
Pold_max = 1.4430916
den_err = 0.00086417827
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4418813
Pold_max = 1.4429084
den_err = 0.00075039423
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4417491
Pold_max = 1.4427314
den_err = 0.00065366690
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4416261
Pold_max = 1.4425613
den_err = 0.00057114863
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4415116
Pold_max = 1.4423989
den_err = 0.00050050357
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4414051
Pold_max = 1.4422443
den_err = 0.00043981149
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4413059
Pold_max = 1.4420978
den_err = 0.00038767709
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4412138
Pold_max = 1.4419593
den_err = 0.00034440017
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4411280
Pold_max = 1.4418286
den_err = 0.00030653141
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4410484
Pold_max = 1.4417056
den_err = 0.00027331523
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4409743
Pold_max = 1.4415901
den_err = 0.00024411179
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4409055
Pold_max = 1.4414818
den_err = 0.00021837814
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4408415
Pold_max = 1.4413803
den_err = 0.00019565248
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4407821
Pold_max = 1.4412853
den_err = 0.00017554111
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4407269
Pold_max = 1.4411966
den_err = 0.00015770756
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4406757
Pold_max = 1.4411137
den_err = 0.00014377504
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4406281
Pold_max = 1.4410363
den_err = 0.00013149016
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4405838
Pold_max = 1.4409642
den_err = 0.00012015792
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4405428
Pold_max = 1.4408970
den_err = 0.00010972538
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4405046
Pold_max = 1.4408343
den_err = 0.00010013757
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4404692
Pold_max = 1.4407760
den_err = 9.1339081e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4404363
Pold_max = 1.4407217
den_err = 8.3275179e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4404058
Pold_max = 1.4406712
den_err = 7.5892646e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4403774
Pold_max = 1.4406243
den_err = 6.9140329e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4403510
Pold_max = 1.4405806
den_err = 6.2969515e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4403266
Pold_max = 1.4405399
den_err = 5.7334158e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4403038
Pold_max = 1.4405021
den_err = 5.2190995e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4402827
Pold_max = 1.4404670
den_err = 4.7499576e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4402631
Pold_max = 1.4404344
den_err = 4.3222238e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4402449
Pold_max = 1.4404040
den_err = 3.9324031e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4402279
Pold_max = 1.4403759
den_err = 3.6335553e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4402122
Pold_max = 1.4403497
den_err = 3.3969023e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4401976
Pold_max = 1.4403253
den_err = 3.1749141e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4401840
Pold_max = 1.4403027
den_err = 2.9668077e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4401714
Pold_max = 1.4402817
den_err = 2.7718198e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4401597
Pold_max = 1.4402621
den_err = 2.5892106e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4401487
Pold_max = 1.4402440
den_err = 2.4182670e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4401386
Pold_max = 1.4402271
den_err = 2.2583045e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4401292
Pold_max = 1.4402114
den_err = 2.1086685e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4401204
Pold_max = 1.4401969
den_err = 1.9687346e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4401123
Pold_max = 1.4401833
den_err = 1.8379091e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4401047
Pold_max = 1.4401708
den_err = 1.7156290e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4400977
Pold_max = 1.4401591
den_err = 1.6013606e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4400911
Pold_max = 1.4401482
den_err = 1.4945998e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4400850
Pold_max = 1.4401381
den_err = 1.3948708e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4400794
Pold_max = 1.4401287
den_err = 1.3017248e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4400741
Pold_max = 1.4401200
den_err = 1.2147394e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4400692
Pold_max = 1.4401118
den_err = 1.1335175e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4400646
Pold_max = 1.4401043
den_err = 1.0576856e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4400604
Pold_max = 1.4400973
den_err = 9.8689311e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Derivative couplings computations for all atoms, time = 3.7290000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.83694
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3540000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.14732
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.3
actual force: n=  0 MOL[i].f[n]=  0.0578931232411
all forces: n= 

s=  0 force(s,n)=  (0.0578931232411-0j)
s=  1 force(s,n)=  (0.0670881311228-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0173632105674
all forces: n= 

s=  0 force(s,n)=  (-0.0173632105674-0j)
s=  1 force(s,n)=  (0.0330455411254-0j)
actual force: n=  2 MOL[i].f[n]=  0.00329961354589
all forces: n= 

s=  0 force(s,n)=  (0.00329961354589-0j)
s=  1 force(s,n)=  (0.0337518180913-0j)
actual force: n=  3 MOL[i].f[n]=  0.0912614257088
all forces: n= 

s=  0 force(s,n)=  (0.0912614257088-0j)
s=  1 force(s,n)=  (0.0838722880999-0j)
actual force: n=  4 MOL[i].f[n]=  0.0300767085796
all forces: n= 

s=  0 force(s,n)=  (0.0300767085796-0j)
s=  1 force(s,n)=  (0.025696781978-0j)
actual force: n=  5 MOL[i].f[n]=  0.0554510170354
all forces: n= 

s=  0 force(s,n)=  (0.0554510170354-0j)
s=  1 force(s,n)=  (0.0623223475873-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0867817464245
all forces: n= 

s=  0 force(s,n)=  (-0.0867817464245-0j)
s=  1 force(s,n)=  (-0.108660172548-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0681520318162
all forces: n= 

s=  0 force(s,n)=  (-0.0681520318162-0j)
s=  1 force(s,n)=  (-0.0524729361803-0j)
actual force: n=  8 MOL[i].f[n]=  -0.000774576304049
all forces: n= 

s=  0 force(s,n)=  (-0.000774576304049-0j)
s=  1 force(s,n)=  (0.0487566852799-0j)
actual force: n=  9 MOL[i].f[n]=  0.034060947368
all forces: n= 

s=  0 force(s,n)=  (0.034060947368-0j)
s=  1 force(s,n)=  (0.0186333134747-0j)
actual force: n=  10 MOL[i].f[n]=  0.0786350663474
all forces: n= 

s=  0 force(s,n)=  (0.0786350663474-0j)
s=  1 force(s,n)=  (0.0459901424217-0j)
actual force: n=  11 MOL[i].f[n]=  0.0917007659826
all forces: n= 

s=  0 force(s,n)=  (0.0917007659826-0j)
s=  1 force(s,n)=  (0.049551550801-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0252685300217
all forces: n= 

s=  0 force(s,n)=  (-0.0252685300217-0j)
s=  1 force(s,n)=  (-0.0206821283274-0j)
actual force: n=  13 MOL[i].f[n]=  0.0173155438498
all forces: n= 

s=  0 force(s,n)=  (0.0173155438498-0j)
s=  1 force(s,n)=  (0.00608956195622-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0109245134428
all forces: n= 

s=  0 force(s,n)=  (-0.0109245134428-0j)
s=  1 force(s,n)=  (-0.00116019014234-0j)
actual force: n=  15 MOL[i].f[n]=  0.0433622549829
all forces: n= 

s=  0 force(s,n)=  (0.0433622549829-0j)
s=  1 force(s,n)=  (0.0317579814929-0j)
actual force: n=  16 MOL[i].f[n]=  0.0216424722339
all forces: n= 

s=  0 force(s,n)=  (0.0216424722339-0j)
s=  1 force(s,n)=  (-0.00701452439965-0j)
actual force: n=  17 MOL[i].f[n]=  0.0517360406575
all forces: n= 

s=  0 force(s,n)=  (0.0517360406575-0j)
s=  1 force(s,n)=  (0.0024956036491-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0873288484275
all forces: n= 

s=  0 force(s,n)=  (-0.0873288484275-0j)
s=  1 force(s,n)=  (-0.0780588754693-0j)
actual force: n=  19 MOL[i].f[n]=  -0.00209926823554
all forces: n= 

s=  0 force(s,n)=  (-0.00209926823554-0j)
s=  1 force(s,n)=  (-0.0122448220968-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0626315046723
all forces: n= 

s=  0 force(s,n)=  (-0.0626315046723-0j)
s=  1 force(s,n)=  (-0.0485551660561-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00343442492559
all forces: n= 

s=  0 force(s,n)=  (-0.00343442492559-0j)
s=  1 force(s,n)=  (-0.00474915980816-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0168619586586
all forces: n= 

s=  0 force(s,n)=  (-0.0168619586586-0j)
s=  1 force(s,n)=  (-0.01603191391-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0644303850426
all forces: n= 

s=  0 force(s,n)=  (-0.0644303850426-0j)
s=  1 force(s,n)=  (-0.0618978775238-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0666902020619
all forces: n= 

s=  0 force(s,n)=  (-0.0666902020619-0j)
s=  1 force(s,n)=  (-0.0654725591939-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0559892985682
all forces: n= 

s=  0 force(s,n)=  (-0.0559892985682-0j)
s=  1 force(s,n)=  (-0.0567244443839-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00696076988133
all forces: n= 

s=  0 force(s,n)=  (-0.00696076988133-0j)
s=  1 force(s,n)=  (-0.00549008130071-0j)
actual force: n=  27 MOL[i].f[n]=  0.0125324841101
all forces: n= 

s=  0 force(s,n)=  (0.0125324841101-0j)
s=  1 force(s,n)=  (0.010883157498-0j)
actual force: n=  28 MOL[i].f[n]=  0.00285407347376
all forces: n= 

s=  0 force(s,n)=  (0.00285407347376-0j)
s=  1 force(s,n)=  (7.38943144951e-05-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0161377923732
all forces: n= 

s=  0 force(s,n)=  (-0.0161377923732-0j)
s=  1 force(s,n)=  (-0.016502993836-0j)
actual force: n=  30 MOL[i].f[n]=  0.0300905419485
all forces: n= 

s=  0 force(s,n)=  (0.0300905419485-0j)
s=  1 force(s,n)=  (0.0280421997074-0j)
actual force: n=  31 MOL[i].f[n]=  0.00208979440366
all forces: n= 

s=  0 force(s,n)=  (0.00208979440366-0j)
s=  1 force(s,n)=  (0.00649275761217-0j)
actual force: n=  32 MOL[i].f[n]=  -0.00373451285023
all forces: n= 

s=  0 force(s,n)=  (-0.00373451285023-0j)
s=  1 force(s,n)=  (-0.00879672063223-0j)
actual force: n=  33 MOL[i].f[n]=  0.0113686374171
all forces: n= 

s=  0 force(s,n)=  (0.0113686374171-0j)
s=  1 force(s,n)=  (0.129059597822-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0520442984038
all forces: n= 

s=  0 force(s,n)=  (-0.0520442984038-0j)
s=  1 force(s,n)=  (-0.0177956040681-0j)
actual force: n=  35 MOL[i].f[n]=  -0.100506132
all forces: n= 

s=  0 force(s,n)=  (-0.100506132-0j)
s=  1 force(s,n)=  (-0.00933776018965-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0212275689918
all forces: n= 

s=  0 force(s,n)=  (-0.0212275689918-0j)
s=  1 force(s,n)=  (-0.0369517686965-0j)
actual force: n=  37 MOL[i].f[n]=  0.0361972857597
all forces: n= 

s=  0 force(s,n)=  (0.0361972857597-0j)
s=  1 force(s,n)=  (0.0313326421114-0j)
actual force: n=  38 MOL[i].f[n]=  0.0175249551342
all forces: n= 

s=  0 force(s,n)=  (0.0175249551342-0j)
s=  1 force(s,n)=  (0.0158628426809-0j)
actual force: n=  39 MOL[i].f[n]=  -0.00830410518186
all forces: n= 

s=  0 force(s,n)=  (-0.00830410518186-0j)
s=  1 force(s,n)=  (-0.117014148985-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0541625725376
all forces: n= 

s=  0 force(s,n)=  (-0.0541625725376-0j)
s=  1 force(s,n)=  (-0.0873929999662-0j)
actual force: n=  41 MOL[i].f[n]=  0.111634938383
all forces: n= 

s=  0 force(s,n)=  (0.111634938383-0j)
s=  1 force(s,n)=  (0.0020286202242-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0282911793885
all forces: n= 

s=  0 force(s,n)=  (-0.0282911793885-0j)
s=  1 force(s,n)=  (-0.0127274448639-0j)
actual force: n=  43 MOL[i].f[n]=  0.0651818491698
all forces: n= 

s=  0 force(s,n)=  (0.0651818491698-0j)
s=  1 force(s,n)=  (0.072689238685-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0411595975837
all forces: n= 

s=  0 force(s,n)=  (-0.0411595975837-0j)
s=  1 force(s,n)=  (-0.0350708546616-0j)
actual force: n=  45 MOL[i].f[n]=  0.0495733569593
all forces: n= 

s=  0 force(s,n)=  (0.0495733569593-0j)
s=  1 force(s,n)=  (0.0757296698848-0j)
actual force: n=  46 MOL[i].f[n]=  0.015246408097
all forces: n= 

s=  0 force(s,n)=  (0.015246408097-0j)
s=  1 force(s,n)=  (0.0313947141001-0j)
actual force: n=  47 MOL[i].f[n]=  -0.081339068769
all forces: n= 

s=  0 force(s,n)=  (-0.081339068769-0j)
s=  1 force(s,n)=  (-0.0746260656785-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0517975454347
all forces: n= 

s=  0 force(s,n)=  (-0.0517975454347-0j)
s=  1 force(s,n)=  (-0.0510514137315-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0287001821663
all forces: n= 

s=  0 force(s,n)=  (-0.0287001821663-0j)
s=  1 force(s,n)=  (-0.0222610679723-0j)
actual force: n=  50 MOL[i].f[n]=  0.0491005805599
all forces: n= 

s=  0 force(s,n)=  (0.0491005805599-0j)
s=  1 force(s,n)=  (0.0351084875646-0j)
actual force: n=  51 MOL[i].f[n]=  0.0085132283474
all forces: n= 

s=  0 force(s,n)=  (0.0085132283474-0j)
s=  1 force(s,n)=  (0.0204117663773-0j)
actual force: n=  52 MOL[i].f[n]=  0.0278998626446
all forces: n= 

s=  0 force(s,n)=  (0.0278998626446-0j)
s=  1 force(s,n)=  (0.0229789298157-0j)
actual force: n=  53 MOL[i].f[n]=  0.0293493757678
all forces: n= 

s=  0 force(s,n)=  (0.0293493757678-0j)
s=  1 force(s,n)=  (0.0152255560629-0j)
actual force: n=  54 MOL[i].f[n]=  0.173185525342
all forces: n= 

s=  0 force(s,n)=  (0.173185525342-0j)
s=  1 force(s,n)=  (0.166844112375-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0147286771891
all forces: n= 

s=  0 force(s,n)=  (-0.0147286771891-0j)
s=  1 force(s,n)=  (-0.0148507540163-0j)
actual force: n=  56 MOL[i].f[n]=  -0.215779293614
all forces: n= 

s=  0 force(s,n)=  (-0.215779293614-0j)
s=  1 force(s,n)=  (-0.213769669392-0j)
actual force: n=  57 MOL[i].f[n]=  0.00495273721188
all forces: n= 

s=  0 force(s,n)=  (0.00495273721188-0j)
s=  1 force(s,n)=  (0.00682304585553-0j)
actual force: n=  58 MOL[i].f[n]=  0.0388243538469
all forces: n= 

s=  0 force(s,n)=  (0.0388243538469-0j)
s=  1 force(s,n)=  (0.0348248734313-0j)
actual force: n=  59 MOL[i].f[n]=  0.149039202223
all forces: n= 

s=  0 force(s,n)=  (0.149039202223-0j)
s=  1 force(s,n)=  (0.146882790066-0j)
actual force: n=  60 MOL[i].f[n]=  0.0209345462808
all forces: n= 

s=  0 force(s,n)=  (0.0209345462808-0j)
s=  1 force(s,n)=  (0.0102648039666-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0111793072936
all forces: n= 

s=  0 force(s,n)=  (-0.0111793072936-0j)
s=  1 force(s,n)=  (-0.011596486949-0j)
actual force: n=  62 MOL[i].f[n]=  0.0192531298612
all forces: n= 

s=  0 force(s,n)=  (0.0192531298612-0j)
s=  1 force(s,n)=  (0.0336167774337-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0101867643911
all forces: n= 

s=  0 force(s,n)=  (-0.0101867643911-0j)
s=  1 force(s,n)=  (-0.0103686883826-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0212335049495
all forces: n= 

s=  0 force(s,n)=  (-0.0212335049495-0j)
s=  1 force(s,n)=  (-0.0174221032936-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0276764057754
all forces: n= 

s=  0 force(s,n)=  (-0.0276764057754-0j)
s=  1 force(s,n)=  (-0.0278444691511-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0304583628257
all forces: n= 

s=  0 force(s,n)=  (-0.0304583628257-0j)
s=  1 force(s,n)=  (-0.026041503003-0j)
actual force: n=  67 MOL[i].f[n]=  0.00595833723524
all forces: n= 

s=  0 force(s,n)=  (0.00595833723524-0j)
s=  1 force(s,n)=  (0.00655304408868-0j)
actual force: n=  68 MOL[i].f[n]=  0.0563586190114
all forces: n= 

s=  0 force(s,n)=  (0.0563586190114-0j)
s=  1 force(s,n)=  (0.0599110993777-0j)
actual force: n=  69 MOL[i].f[n]=  -0.108747896294
all forces: n= 

s=  0 force(s,n)=  (-0.108747896294-0j)
s=  1 force(s,n)=  (-0.108397478578-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00502899543494
all forces: n= 

s=  0 force(s,n)=  (-0.00502899543494-0j)
s=  1 force(s,n)=  (-0.0056179763236-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0101814135948
all forces: n= 

s=  0 force(s,n)=  (-0.0101814135948-0j)
s=  1 force(s,n)=  (-0.0106954961223-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00311590029381
all forces: n= 

s=  0 force(s,n)=  (-0.00311590029381-0j)
s=  1 force(s,n)=  (-0.00304520916233-0j)
actual force: n=  73 MOL[i].f[n]=  0.00952434384149
all forces: n= 

s=  0 force(s,n)=  (0.00952434384149-0j)
s=  1 force(s,n)=  (0.00805447077293-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00222895428477
all forces: n= 

s=  0 force(s,n)=  (-0.00222895428477-0j)
s=  1 force(s,n)=  (-0.00189496387639-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00609573425491
all forces: n= 

s=  0 force(s,n)=  (-0.00609573425491-0j)
s=  1 force(s,n)=  (-0.00618951692558-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0039027936622
all forces: n= 

s=  0 force(s,n)=  (-0.0039027936622-0j)
s=  1 force(s,n)=  (-0.00379095885336-0j)
actual force: n=  77 MOL[i].f[n]=  0.010016682027
all forces: n= 

s=  0 force(s,n)=  (0.010016682027-0j)
s=  1 force(s,n)=  (0.0101281297444-0j)
half  4.66182984768 8.87370909902 0.0912614257088 -113.546511939
end  4.66182984768 9.78632335611 0.0912614257088 0.197135000614
Hopping probability matrix = 

     0.41027683     0.58972317
     0.40518371     0.59481629
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.66182984768 9.12557465715 0.0912614257088
n= 0 D(0,1,n)=  -2.23532447871
n= 1 D(0,1,n)=  4.50275038119
n= 2 D(0,1,n)=  6.67857013492
n= 3 D(0,1,n)=  -2.97553953088
n= 4 D(0,1,n)=  1.293444752
n= 5 D(0,1,n)=  10.6691988074
n= 6 D(0,1,n)=  3.01060814583
n= 7 D(0,1,n)=  -2.71566406548
n= 8 D(0,1,n)=  2.36376235162
n= 9 D(0,1,n)=  12.2849803843
n= 10 D(0,1,n)=  15.4386589877
n= 11 D(0,1,n)=  9.66881455984
n= 12 D(0,1,n)=  -2.56200647258
n= 13 D(0,1,n)=  -14.3033375174
n= 14 D(0,1,n)=  -9.45363765864
n= 15 D(0,1,n)=  -12.1770103082
n= 16 D(0,1,n)=  -7.60553337435
n= 17 D(0,1,n)=  -9.12181967313
n= 18 D(0,1,n)=  5.16917419697
n= 19 D(0,1,n)=  1.22972812343
n= 20 D(0,1,n)=  0.223224274014
n= 21 D(0,1,n)=  -1.82263960653
n= 22 D(0,1,n)=  -1.93561655339
n= 23 D(0,1,n)=  -2.75250839601
n= 24 D(0,1,n)=  -0.279817655181
n= 25 D(0,1,n)=  3.4132669092
n= 26 D(0,1,n)=  0.201229524577
n= 27 D(0,1,n)=  -0.659028588171
n= 28 D(0,1,n)=  1.65894719293
n= 29 D(0,1,n)=  0.834969764506
n= 30 D(0,1,n)=  1.60331565835
n= 31 D(0,1,n)=  -0.930272463222
n= 32 D(0,1,n)=  1.26808237441
n= 33 D(0,1,n)=  15.5289911393
n= 34 D(0,1,n)=  2.26981860453
n= 35 D(0,1,n)=  -15.521993878
n= 36 D(0,1,n)=  2.17954550307
n= 37 D(0,1,n)=  -2.42772379344
n= 38 D(0,1,n)=  1.64470335041
n= 39 D(0,1,n)=  -6.36374860306
n= 40 D(0,1,n)=  -8.12416735897
n= 41 D(0,1,n)=  3.98445648605
n= 42 D(0,1,n)=  0.459599683478
n= 43 D(0,1,n)=  1.2957912211
n= 44 D(0,1,n)=  1.1485903112
n= 45 D(0,1,n)=  -9.76122004887
n= 46 D(0,1,n)=  12.4043424461
n= 47 D(0,1,n)=  2.34479205853
n= 48 D(0,1,n)=  -0.0971123076226
n= 49 D(0,1,n)=  -1.60834737528
n= 50 D(0,1,n)=  -1.42444685713
n= 51 D(0,1,n)=  1.61143396461
n= 52 D(0,1,n)=  -12.9804129249
n= 53 D(0,1,n)=  3.73178929999
n= 54 D(0,1,n)=  -8.48628683191
n= 55 D(0,1,n)=  0.132415698505
n= 56 D(0,1,n)=  -14.5952405738
n= 57 D(0,1,n)=  1.89469550037
n= 58 D(0,1,n)=  1.10015053883
n= 59 D(0,1,n)=  -2.15249199896
n= 60 D(0,1,n)=  1.39439486686
n= 61 D(0,1,n)=  9.39828674873
n= 62 D(0,1,n)=  -3.05249673072
n= 63 D(0,1,n)=  -7.72241433425
n= 64 D(0,1,n)=  1.05698242762
n= 65 D(0,1,n)=  -6.028338889
n= 66 D(0,1,n)=  7.24040324228
n= 67 D(0,1,n)=  -2.35546321724
n= 68 D(0,1,n)=  18.3968054166
n= 69 D(0,1,n)=  2.32538498208
n= 70 D(0,1,n)=  -0.649751472731
n= 71 D(0,1,n)=  0.740061593478
n= 72 D(0,1,n)=  0.0792878513632
n= 73 D(0,1,n)=  -0.0882344928609
n= 74 D(0,1,n)=  0.307833950709
n= 75 D(0,1,n)=  0.360333647095
n= 76 D(0,1,n)=  0.529940577363
n= 77 D(0,1,n)=  -0.103909602849
v=  [-0.00019601303831871152, -0.00012254296812328323, -0.00053646795485404945, 0.00045848317136021327, 0.00079538463700363213, -0.0002610730785117525, -0.00053776897654004435, -0.00056872746914996073, 0.00022067700455938649, 0.00026741306911330908, 8.3934503515119193e-05, -6.5240811957932197e-05, 0.0009722308340527826, -0.00052491187601387882, 2.8342109896052244e-05, -0.00093840682762733822, 0.0001905144783925987, 6.7864501090776253e-05, 0.00099894778049478797, -0.0010956816568984372, 0.0024422771650376412, -0.00031842106739730523, 0.00042140042762358086, 5.003694968074912e-05, -0.0025355820007700995, 0.00015604040038307896, -0.0013376094408677063, -0.0007401985243387834, -0.0019293221515532322, 0.0032406588815916642, 0.00098879682223693469, 0.00064344562756787189, 0.00076203220533819236, -0.00036803671677623355, -0.0002431005452200488, -0.00022708837492207547, 0.0015872657717417519, 0.00025360623812686737, 0.0021354454469334878, 0.00019790534455750249, -0.00015321449640225308, -0.00035058489572139081, -0.0016384018705847216, 0.0026572616457659461, -0.0020489246947636335, 0.00054431674229713943, 0.00085339961980468644, 0.00097669558731457618, 0.00014945799391251875, -0.00017886528289846423, 4.4438040843905078e-05, -0.00014396592176880421, -0.00082289238142891339, -0.0002827290333778716, -0.00011691050184772352, 0.00096821431475001415, 1.2722312297944086e-05, 0.0023868253232024374, 0.00051880187995114574, 0.0027288828477487958, -0.00017493635295462613, 0.00086782120494611494, -6.5922933407839802e-06, 0.0013964428467091229, -0.0017865482371568729, -0.00042869729721846226, -0.00020016994344900304, -0.00092020845763779902, -0.0001762947771516247, -0.0021451021660820616, 0.0017770585053347382, -0.0010201907002379859, 0.00027370538983317188, 0.00055184797068320109, 0.00043572739558550393, 0.0011121702547234778, -0.0040619392067178135, 0.00080161490342152452]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999700
Pold_max = 1.9997220
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9997220
den_err = 1.9990003
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999907
Pold_max = 1.9999700
den_err = 1.9999118
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999953
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999905
Pold_max = 1.9999907
den_err = 1.9999955
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999952
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999905
Pold_max = 1.9999905
den_err = 1.9999952
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999796
Pold_max = 1.9999998
den_err = 0.39999904
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998946
Pold_max = 1.6006407
den_err = 0.31999234
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9320337
Pold_max = 1.5146583
den_err = 0.25597748
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5307266
Pold_max = 1.4454449
den_err = 0.19027773
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4956271
Pold_max = 1.3925149
den_err = 0.12907135
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4708810
Pold_max = 1.3414954
den_err = 0.10340524
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4578466
Pold_max = 1.3620722
den_err = 0.082719989
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4522780
Pold_max = 1.3828246
den_err = 0.066146482
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4483241
Pold_max = 1.3978290
den_err = 0.052891200
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4454596
Pold_max = 1.4087188
den_err = 0.042737332
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4433394
Pold_max = 1.4166398
den_err = 0.034925758
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4417338
Pold_max = 1.4224038
den_err = 0.028553321
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4404890
Pold_max = 1.4265909
den_err = 0.023368349
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4395003
Pold_max = 1.4296195
den_err = 0.019153497
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4386963
Pold_max = 1.4317934
den_err = 0.015727302
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4380274
Pold_max = 1.4333348
den_err = 0.012940681
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4374592
Pold_max = 1.4344071
den_err = 0.010672158
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4369675
Pold_max = 1.4351311
den_err = 0.0088231874
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4365351
Pold_max = 1.4355968
den_err = 0.0073140171
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4361498
Pold_max = 1.4358709
den_err = 0.0060801854
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4358027
Pold_max = 1.4360037
den_err = 0.0050696190
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4354873
Pold_max = 1.4360329
den_err = 0.0042402589
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4351989
Pold_max = 1.4359869
den_err = 0.0035581292
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4349338
Pold_max = 1.4358870
den_err = 0.0029957743
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4346892
Pold_max = 1.4357494
den_err = 0.0025309955
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4344629
Pold_max = 1.4355862
den_err = 0.0021458324
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4342532
Pold_max = 1.4354068
den_err = 0.0018257420
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4340586
Pold_max = 1.4352180
den_err = 0.0015589375
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4338778
Pold_max = 1.4350251
den_err = 0.0013358558
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4337099
Pold_max = 1.4348318
den_err = 0.0011487286
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4335537
Pold_max = 1.4346410
den_err = 0.00099123746
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4334086
Pold_max = 1.4344548
den_err = 0.00085823554
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4332736
Pold_max = 1.4342746
den_err = 0.00074902234
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4331482
Pold_max = 1.4341014
den_err = 0.00065919588
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4330317
Pold_max = 1.4339358
den_err = 0.00058149031
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4329234
Pold_max = 1.4337783
den_err = 0.00051409759
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4328228
Pold_max = 1.4336290
den_err = 0.00045549840
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4327294
Pold_max = 1.4334878
den_err = 0.00040441451
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4326426
Pold_max = 1.4333548
den_err = 0.00035976904
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4325621
Pold_max = 1.4332297
den_err = 0.00032065318
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4324874
Pold_max = 1.4331123
den_err = 0.00028629859
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4324180
Pold_max = 1.4330023
den_err = 0.00025605432
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4323537
Pold_max = 1.4328993
den_err = 0.00022936771
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4322940
Pold_max = 1.4328030
den_err = 0.00020576847
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4322386
Pold_max = 1.4327132
den_err = 0.00018485542
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4321873
Pold_max = 1.4326293
den_err = 0.00016628549
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4321397
Pold_max = 1.4325512
den_err = 0.00014976456
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4320955
Pold_max = 1.4324784
den_err = 0.00013503983
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4320546
Pold_max = 1.4324107
den_err = 0.00012189342
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4320167
Pold_max = 1.4323476
den_err = 0.00011013710
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4319815
Pold_max = 1.4322890
den_err = 9.9607776e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4319489
Pold_max = 1.4322346
den_err = 9.0163806e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4319186
Pold_max = 1.4321839
den_err = 8.1681851e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4318906
Pold_max = 1.4321369
den_err = 7.4441083e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4318646
Pold_max = 1.4320933
den_err = 6.7854029e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4318405
Pold_max = 1.4320527
den_err = 6.1829580e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4318182
Pold_max = 1.4320151
den_err = 5.6323902e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4317975
Pold_max = 1.4319802
den_err = 5.1295673e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4317783
Pold_max = 1.4319478
den_err = 4.6706150e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4317605
Pold_max = 1.4319177
den_err = 4.2519171e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4317439
Pold_max = 1.4318898
den_err = 3.8701112e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4317286
Pold_max = 1.4318640
den_err = 3.5220803e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4317145
Pold_max = 1.4318400
den_err = 3.2049429e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4317013
Pold_max = 1.4318177
den_err = 2.9184544e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4316891
Pold_max = 1.4317970
den_err = 2.7052704e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4316778
Pold_max = 1.4317779
den_err = 2.5072530e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4316673
Pold_max = 1.4317601
den_err = 2.3274215e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4316575
Pold_max = 1.4317437
den_err = 2.1685675e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4316485
Pold_max = 1.4317284
den_err = 2.0202819e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4316401
Pold_max = 1.4317142
den_err = 1.8819072e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4316323
Pold_max = 1.4317011
den_err = 1.7528193e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4316251
Pold_max = 1.4316889
den_err = 1.6324267e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4316184
Pold_max = 1.4316776
den_err = 1.5201704e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4316122
Pold_max = 1.4316671
den_err = 1.4155228e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4316064
Pold_max = 1.4316573
den_err = 1.3179867e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4316011
Pold_max = 1.4316483
den_err = 1.2270944e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4315961
Pold_max = 1.4316399
den_err = 1.1424063e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4315915
Pold_max = 1.4316322
den_err = 1.0635098e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4315872
Pold_max = 1.4316250
den_err = 9.9001794e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7720000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7280000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.93646
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.2920000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.24604
Resetting to ground state, time = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.13
actual force: n=  0 MOL[i].f[n]=  0.0697706671482
all forces: n= 

s=  0 force(s,n)=  (0.0697706671482-0j)
s=  1 force(s,n)=  (0.0740827587549-0j)
actual force: n=  1 MOL[i].f[n]=  -0.00506712836928
all forces: n= 

s=  0 force(s,n)=  (-0.00506712836928-0j)
s=  1 force(s,n)=  (0.0356598672555-0j)
actual force: n=  2 MOL[i].f[n]=  0.0290137653358
all forces: n= 

s=  0 force(s,n)=  (0.0290137653358-0j)
s=  1 force(s,n)=  (0.0497284064468-0j)
actual force: n=  3 MOL[i].f[n]=  0.0617381863101
all forces: n= 

s=  0 force(s,n)=  (0.0617381863101-0j)
s=  1 force(s,n)=  (0.0553681584974-0j)
actual force: n=  4 MOL[i].f[n]=  0.0085661535465
all forces: n= 

s=  0 force(s,n)=  (0.0085661535465-0j)
s=  1 force(s,n)=  (0.00580775146499-0j)
actual force: n=  5 MOL[i].f[n]=  0.052487054104
all forces: n= 

s=  0 force(s,n)=  (0.052487054104-0j)
s=  1 force(s,n)=  (0.0589174511015-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0536208128555
all forces: n= 

s=  0 force(s,n)=  (-0.0536208128555-0j)
s=  1 force(s,n)=  (-0.0772517112141-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0472386884313
all forces: n= 

s=  0 force(s,n)=  (-0.0472386884313-0j)
s=  1 force(s,n)=  (-0.0391004459159-0j)
actual force: n=  8 MOL[i].f[n]=  -0.006900076356
all forces: n= 

s=  0 force(s,n)=  (-0.006900076356-0j)
s=  1 force(s,n)=  (0.0357841243722-0j)
actual force: n=  9 MOL[i].f[n]=  0.00850132626192
all forces: n= 

s=  0 force(s,n)=  (0.00850132626192-0j)
s=  1 force(s,n)=  (-0.00225990815933-0j)
actual force: n=  10 MOL[i].f[n]=  0.0620100554873
all forces: n= 

s=  0 force(s,n)=  (0.0620100554873-0j)
s=  1 force(s,n)=  (0.0344980181029-0j)
actual force: n=  11 MOL[i].f[n]=  0.0969330033351
all forces: n= 

s=  0 force(s,n)=  (0.0969330033351-0j)
s=  1 force(s,n)=  (0.0599871530478-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0471666241091
all forces: n= 

s=  0 force(s,n)=  (-0.0471666241091-0j)
s=  1 force(s,n)=  (-0.0451189817816-0j)
actual force: n=  13 MOL[i].f[n]=  0.0125736306652
all forces: n= 

s=  0 force(s,n)=  (0.0125736306652-0j)
s=  1 force(s,n)=  (0.00208637286637-0j)
actual force: n=  14 MOL[i].f[n]=  0.0017402186601
all forces: n= 

s=  0 force(s,n)=  (0.0017402186601-0j)
s=  1 force(s,n)=  (0.0107798539807-0j)
actual force: n=  15 MOL[i].f[n]=  0.0654513095856
all forces: n= 

s=  0 force(s,n)=  (0.0654513095856-0j)
s=  1 force(s,n)=  (0.056619709002-0j)
actual force: n=  16 MOL[i].f[n]=  0.0229741309808
all forces: n= 

s=  0 force(s,n)=  (0.0229741309808-0j)
s=  1 force(s,n)=  (0.00247051000506-0j)
actual force: n=  17 MOL[i].f[n]=  0.0347070755789
all forces: n= 

s=  0 force(s,n)=  (0.0347070755789-0j)
s=  1 force(s,n)=  (-0.00400235995285-0j)
actual force: n=  18 MOL[i].f[n]=  -0.101059616212
all forces: n= 

s=  0 force(s,n)=  (-0.101059616212-0j)
s=  1 force(s,n)=  (-0.0918626863783-0j)
actual force: n=  19 MOL[i].f[n]=  -0.00414131566842
all forces: n= 

s=  0 force(s,n)=  (-0.00414131566842-0j)
s=  1 force(s,n)=  (-0.0131064742717-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0727914381907
all forces: n= 

s=  0 force(s,n)=  (-0.0727914381907-0j)
s=  1 force(s,n)=  (-0.0588060954876-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0021455721966
all forces: n= 

s=  0 force(s,n)=  (-0.0021455721966-0j)
s=  1 force(s,n)=  (-0.00365521203008-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0168880749382
all forces: n= 

s=  0 force(s,n)=  (-0.0168880749382-0j)
s=  1 force(s,n)=  (-0.016293506919-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0653414277261
all forces: n= 

s=  0 force(s,n)=  (-0.0653414277261-0j)
s=  1 force(s,n)=  (-0.0631179428316-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0354117010921
all forces: n= 

s=  0 force(s,n)=  (-0.0354117010921-0j)
s=  1 force(s,n)=  (-0.034422359142-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0393314632628
all forces: n= 

s=  0 force(s,n)=  (-0.0393314632628-0j)
s=  1 force(s,n)=  (-0.0394484979268-0j)
actual force: n=  26 MOL[i].f[n]=  -0.014436385736
all forces: n= 

s=  0 force(s,n)=  (-0.014436385736-0j)
s=  1 force(s,n)=  (-0.0133392935038-0j)
actual force: n=  27 MOL[i].f[n]=  0.0128412944749
all forces: n= 

s=  0 force(s,n)=  (0.0128412944749-0j)
s=  1 force(s,n)=  (0.0114279254657-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00321868889969
all forces: n= 

s=  0 force(s,n)=  (-0.00321868889969-0j)
s=  1 force(s,n)=  (-0.00589779685072-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0255709013787
all forces: n= 

s=  0 force(s,n)=  (-0.0255709013787-0j)
s=  1 force(s,n)=  (-0.025585171287-0j)
actual force: n=  30 MOL[i].f[n]=  0.0250395272976
all forces: n= 

s=  0 force(s,n)=  (0.0250395272976-0j)
s=  1 force(s,n)=  (0.0233672323433-0j)
actual force: n=  31 MOL[i].f[n]=  0.00187009186459
all forces: n= 

s=  0 force(s,n)=  (0.00187009186459-0j)
s=  1 force(s,n)=  (0.00550913264509-0j)
actual force: n=  32 MOL[i].f[n]=  0.000606728112233
all forces: n= 

s=  0 force(s,n)=  (0.000606728112233-0j)
s=  1 force(s,n)=  (-0.00377715525812-0j)
actual force: n=  33 MOL[i].f[n]=  0.0104942891533
all forces: n= 

s=  0 force(s,n)=  (0.0104942891533-0j)
s=  1 force(s,n)=  (0.12953067508-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0608037512267
all forces: n= 

s=  0 force(s,n)=  (-0.0608037512267-0j)
s=  1 force(s,n)=  (-0.0260556984197-0j)
actual force: n=  35 MOL[i].f[n]=  -0.091806437309
all forces: n= 

s=  0 force(s,n)=  (-0.091806437309-0j)
s=  1 force(s,n)=  (0.00107198663943-0j)
actual force: n=  36 MOL[i].f[n]=  -0.027550038396
all forces: n= 

s=  0 force(s,n)=  (-0.027550038396-0j)
s=  1 force(s,n)=  (-0.0436650101164-0j)
actual force: n=  37 MOL[i].f[n]=  0.0496090071139
all forces: n= 

s=  0 force(s,n)=  (0.0496090071139-0j)
s=  1 force(s,n)=  (0.0447537009106-0j)
actual force: n=  38 MOL[i].f[n]=  0.0140682546815
all forces: n= 

s=  0 force(s,n)=  (0.0140682546815-0j)
s=  1 force(s,n)=  (0.0126999012364-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0321690769127
all forces: n= 

s=  0 force(s,n)=  (-0.0321690769127-0j)
s=  1 force(s,n)=  (-0.141839286203-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0154227486214
all forces: n= 

s=  0 force(s,n)=  (-0.0154227486214-0j)
s=  1 force(s,n)=  (-0.0476858266138-0j)
actual force: n=  41 MOL[i].f[n]=  0.109110455127
all forces: n= 

s=  0 force(s,n)=  (0.109110455127-0j)
s=  1 force(s,n)=  (0.000320274212501-0j)
actual force: n=  42 MOL[i].f[n]=  -0.00609627688334
all forces: n= 

s=  0 force(s,n)=  (-0.00609627688334-0j)
s=  1 force(s,n)=  (0.00928104823755-0j)
actual force: n=  43 MOL[i].f[n]=  0.0218471982034
all forces: n= 

s=  0 force(s,n)=  (0.0218471982034-0j)
s=  1 force(s,n)=  (0.0286886671804-0j)
actual force: n=  44 MOL[i].f[n]=  -0.031160982327
all forces: n= 

s=  0 force(s,n)=  (-0.031160982327-0j)
s=  1 force(s,n)=  (-0.0252530535123-0j)
actual force: n=  45 MOL[i].f[n]=  0.0317112909882
all forces: n= 

s=  0 force(s,n)=  (0.0317112909882-0j)
s=  1 force(s,n)=  (0.0621325618844-0j)
actual force: n=  46 MOL[i].f[n]=  0.00670662698517
all forces: n= 

s=  0 force(s,n)=  (0.00670662698517-0j)
s=  1 force(s,n)=  (0.0230848385044-0j)
actual force: n=  47 MOL[i].f[n]=  -0.11938264106
all forces: n= 

s=  0 force(s,n)=  (-0.11938264106-0j)
s=  1 force(s,n)=  (-0.106262405916-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0383397935512
all forces: n= 

s=  0 force(s,n)=  (-0.0383397935512-0j)
s=  1 force(s,n)=  (-0.0346486461403-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0162601828562
all forces: n= 

s=  0 force(s,n)=  (-0.0162601828562-0j)
s=  1 force(s,n)=  (-0.00880612742861-0j)
actual force: n=  50 MOL[i].f[n]=  0.0786426120528
all forces: n= 

s=  0 force(s,n)=  (0.0786426120528-0j)
s=  1 force(s,n)=  (0.0528169638088-0j)
actual force: n=  51 MOL[i].f[n]=  0.0335821827485
all forces: n= 

s=  0 force(s,n)=  (0.0335821827485-0j)
s=  1 force(s,n)=  (0.0510996556322-0j)
actual force: n=  52 MOL[i].f[n]=  0.0380000975817
all forces: n= 

s=  0 force(s,n)=  (0.0380000975817-0j)
s=  1 force(s,n)=  (0.0308323836097-0j)
actual force: n=  53 MOL[i].f[n]=  0.062586334616
all forces: n= 

s=  0 force(s,n)=  (0.062586334616-0j)
s=  1 force(s,n)=  (0.0363309734702-0j)
actual force: n=  54 MOL[i].f[n]=  0.136681273856
all forces: n= 

s=  0 force(s,n)=  (0.136681273856-0j)
s=  1 force(s,n)=  (0.124889503226-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0240731487331
all forces: n= 

s=  0 force(s,n)=  (-0.0240731487331-0j)
s=  1 force(s,n)=  (-0.0231433610786-0j)
actual force: n=  56 MOL[i].f[n]=  -0.237641345213
all forces: n= 

s=  0 force(s,n)=  (-0.237641345213-0j)
s=  1 force(s,n)=  (-0.226075513914-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00270760337612
all forces: n= 

s=  0 force(s,n)=  (-0.00270760337612-0j)
s=  1 force(s,n)=  (-0.000791742372596-0j)
actual force: n=  58 MOL[i].f[n]=  0.0340984215679
all forces: n= 

s=  0 force(s,n)=  (0.0340984215679-0j)
s=  1 force(s,n)=  (0.0285468111097-0j)
actual force: n=  59 MOL[i].f[n]=  0.125247066173
all forces: n= 

s=  0 force(s,n)=  (0.125247066173-0j)
s=  1 force(s,n)=  (0.123116625777-0j)
actual force: n=  60 MOL[i].f[n]=  0.0207420656956
all forces: n= 

s=  0 force(s,n)=  (0.0207420656956-0j)
s=  1 force(s,n)=  (0.00574552815159-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0172357382866
all forces: n= 

s=  0 force(s,n)=  (-0.0172357382866-0j)
s=  1 force(s,n)=  (-0.0149513788136-0j)
actual force: n=  62 MOL[i].f[n]=  0.023280677514
all forces: n= 

s=  0 force(s,n)=  (0.023280677514-0j)
s=  1 force(s,n)=  (0.0468306079061-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0247170672279
all forces: n= 

s=  0 force(s,n)=  (-0.0247170672279-0j)
s=  1 force(s,n)=  (-0.0245305540581-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0238135809373
all forces: n= 

s=  0 force(s,n)=  (-0.0238135809373-0j)
s=  1 force(s,n)=  (-0.0191261004273-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0301503033599
all forces: n= 

s=  0 force(s,n)=  (-0.0301503033599-0j)
s=  1 force(s,n)=  (-0.0303677161374-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0196012389078
all forces: n= 

s=  0 force(s,n)=  (-0.0196012389078-0j)
s=  1 force(s,n)=  (-0.0176569976632-0j)
actual force: n=  67 MOL[i].f[n]=  0.00849333391426
all forces: n= 

s=  0 force(s,n)=  (0.00849333391426-0j)
s=  1 force(s,n)=  (0.00768846610079-0j)
actual force: n=  68 MOL[i].f[n]=  0.0658186974911
all forces: n= 

s=  0 force(s,n)=  (0.0658186974911-0j)
s=  1 force(s,n)=  (0.0667856186231-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0704335344834
all forces: n= 

s=  0 force(s,n)=  (-0.0704335344834-0j)
s=  1 force(s,n)=  (-0.0702475744822-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00104810675755
all forces: n= 

s=  0 force(s,n)=  (-0.00104810675755-0j)
s=  1 force(s,n)=  (-0.00141834634951-0j)
actual force: n=  71 MOL[i].f[n]=  0.000505734210561
all forces: n= 

s=  0 force(s,n)=  (0.000505734210561-0j)
s=  1 force(s,n)=  (-5.77317886782e-05-0j)
actual force: n=  72 MOL[i].f[n]=  -0.006320515581
all forces: n= 

s=  0 force(s,n)=  (-0.006320515581-0j)
s=  1 force(s,n)=  (-0.0060968426073-0j)
actual force: n=  73 MOL[i].f[n]=  0.00972222204456
all forces: n= 

s=  0 force(s,n)=  (0.00972222204456-0j)
s=  1 force(s,n)=  (0.00725861550945-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0103020543548
all forces: n= 

s=  0 force(s,n)=  (-0.0103020543548-0j)
s=  1 force(s,n)=  (-0.00960857240984-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00921394173513
all forces: n= 

s=  0 force(s,n)=  (-0.00921394173513-0j)
s=  1 force(s,n)=  (-0.00949724392716-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00192835296696
all forces: n= 

s=  0 force(s,n)=  (-0.00192835296696-0j)
s=  1 force(s,n)=  (-0.00185157424972-0j)
actual force: n=  77 MOL[i].f[n]=  0.0107363160195
all forces: n= 

s=  0 force(s,n)=  (0.0107363160195-0j)
s=  1 force(s,n)=  (0.0110830713763-0j)
half  4.6709995111 10.0381889142 0.0617381863101 -113.556459711
end  4.6709995111 10.6555707773 0.0617381863101 0.206564446369
Hopping probability matrix = 

     0.10494663     0.89505337
     0.63525592     0.36474408
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.6709995111 8.9574596593 0.0617381863101
n= 0 D(0,1,n)=  2.24499857418
n= 1 D(0,1,n)=  -1.60856323828
n= 2 D(0,1,n)=  5.94697014533
n= 3 D(0,1,n)=  -11.0307924871
n= 4 D(0,1,n)=  -4.73307293344
n= 5 D(0,1,n)=  4.06266309893
n= 6 D(0,1,n)=  9.78641808295
n= 7 D(0,1,n)=  7.8980868583
n= 8 D(0,1,n)=  9.84387182137
n= 9 D(0,1,n)=  12.541767944
n= 10 D(0,1,n)=  11.5157234332
n= 11 D(0,1,n)=  12.1694353121
n= 12 D(0,1,n)=  -8.75216761566
n= 13 D(0,1,n)=  -19.5201667306
n= 14 D(0,1,n)=  -17.5242114385
n= 15 D(0,1,n)=  1.86064881723
n= 16 D(0,1,n)=  10.0449688078
n= 17 D(0,1,n)=  -1.60547590154
n= 18 D(0,1,n)=  -4.94272168447
n= 19 D(0,1,n)=  -0.151342282267
n= 20 D(0,1,n)=  -5.95437735627
n= 21 D(0,1,n)=  3.56135585379
n= 22 D(0,1,n)=  3.9447560157
n= 23 D(0,1,n)=  6.46591120084
n= 24 D(0,1,n)=  0.389425686375
n= 25 D(0,1,n)=  -4.26507825966
n= 26 D(0,1,n)=  -0.826707919992
n= 27 D(0,1,n)=  0.618362824858
n= 28 D(0,1,n)=  -2.02464320575
n= 29 D(0,1,n)=  -0.724007636936
n= 30 D(0,1,n)=  -5.22344154362
n= 31 D(0,1,n)=  -1.42634260455
n= 32 D(0,1,n)=  4.38363506768
n= 33 D(0,1,n)=  6.6112246594
n= 34 D(0,1,n)=  6.76355602121
n= 35 D(0,1,n)=  -15.3894768185
n= 36 D(0,1,n)=  6.97027763558
n= 37 D(0,1,n)=  -5.59704637448
n= 38 D(0,1,n)=  2.11382118798
n= 39 D(0,1,n)=  -9.99923108171
n= 40 D(0,1,n)=  5.01775954109
n= 41 D(0,1,n)=  11.6913077004
n= 42 D(0,1,n)=  -1.95507466193
n= 43 D(0,1,n)=  0.0757694791449
n= 44 D(0,1,n)=  -1.51431926918
n= 45 D(0,1,n)=  1.04554218493
n= 46 D(0,1,n)=  -4.35480545597
n= 47 D(0,1,n)=  -15.375837879
n= 48 D(0,1,n)=  -8.76765850393
n= 49 D(0,1,n)=  -3.32527131609
n= 50 D(0,1,n)=  6.30318928866
n= 51 D(0,1,n)=  -21.9020657071
n= 52 D(0,1,n)=  -8.08288995347
n= 53 D(0,1,n)=  3.15838683077
n= 54 D(0,1,n)=  -0.841860938936
n= 55 D(0,1,n)=  14.9366366219
n= 56 D(0,1,n)=  12.8510877398
n= 57 D(0,1,n)=  1.85370369274
n= 58 D(0,1,n)=  -2.34522882968
n= 59 D(0,1,n)=  -7.08981654546
n= 60 D(0,1,n)=  -3.40474923933
n= 61 D(0,1,n)=  10.9811052519
n= 62 D(0,1,n)=  -5.77639069655
n= 63 D(0,1,n)=  6.76785839947
n= 64 D(0,1,n)=  -1.85895090792
n= 65 D(0,1,n)=  3.63661678684
n= 66 D(0,1,n)=  11.6069244618
n= 67 D(0,1,n)=  -12.9289286187
n= 68 D(0,1,n)=  -9.36151604424
n= 69 D(0,1,n)=  9.00291363815
n= 70 D(0,1,n)=  0.0863261474621
n= 71 D(0,1,n)=  1.6957628855
n= 72 D(0,1,n)=  -0.129080794304
n= 73 D(0,1,n)=  0.0634945305172
n= 74 D(0,1,n)=  0.117575861723
n= 75 D(0,1,n)=  2.08742180261
n= 76 D(0,1,n)=  0.894148002496
n= 77 D(0,1,n)=  -3.2980974217
v=  [-0.00011649411756570202, -0.00013848175483629092, -0.00046815038085860195, 0.00043732029193370778, 0.00076993060152349534, -0.00018456205259589553, -0.00051794046059874831, -0.00055634619635767772, 0.00028358784620041759, 0.00036336210994416493, 0.00022154829382830244, 0.0001088706758887728, 0.0008676072128431428, -0.00065067569875435882, -9.3283899579901572e-05, -0.00086553597182529869, 0.00028212869385288626, 8.8280277058819763e-05, -0.0005152128920666724, -0.0011534401827216119, 0.0011510569936191222, -4.339161250652583e-05, 0.00056807954643882722, -0.00011946964874017027, -0.0028884130367071081, -0.00062942980983516337, -0.0015640152015591411, -0.00054861139026135064, -0.0021339902109981613, 0.0029016578346540583, 0.00082371357099271319, 0.00054429720572492875, 0.0011359143521655912, -0.00031995567779253577, -0.00024994959005387123, -0.00039178840763480239, 0.0018713786225543465, 0.00032466128547882462, 0.0024656833971966295, 0.00011241906017435959, -0.00013504195907235587, -0.00019462763678575759, -0.0018685639374302989, 0.0029014180503547349, -0.002514989489360589, 0.00058063568676060273, 0.000828906609843529, 0.00075953209965307306, 5.2788568053479381e-05, -0.00021709913871446434, 0.00016059510438220557, -0.00026728642706471512, -0.00084501228397301602, -0.0002033506558506599, 2.0255520290288924e-06, 0.001051246015650294, -0.00011399965090256693, 0.0025126633410097244, 0.00069347304519890669, 0.0034981929403668658, -0.00017992829614853702, 0.000929286726540641, -2.5940678447620728e-05, 0.0016944333040595496, -0.0022015106687111154, -0.00045219547457461123, -0.00013646501481994323, -0.0010033554439283008, -0.00018199323813978209, -0.0021574768107314184, 0.001772882534437574, -0.00087260818866435029, 0.00019409128747294448, 0.00066299479430447492, 0.00033343983694235612, 0.0011867681704664005, -0.0040080142794290804, 0.00064215305061379269]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999738
Pold_max = 1.9999649
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9999649
den_err = 1.9998672
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999904
Pold_max = 1.9999738
den_err = 1.9999021
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999966
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999899
Pold_max = 1.9999904
den_err = 1.9999966
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999967
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999899
Pold_max = 1.9999899
den_err = 1.9999967
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999699
Pold_max = 1.9999998
den_err = 0.39999934
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998547
Pold_max = 1.7425218
den_err = 0.31999080
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.5817445
Pold_max = 1.7729892
den_err = 0.25596960
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5382454
Pold_max = 1.5765756
den_err = 0.15207749
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5039568
Pold_max = 1.4793108
den_err = 0.12509678
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4791553
Pold_max = 1.3985068
den_err = 0.10136243
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4615694
Pold_max = 1.3437852
den_err = 0.081767830
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4491055
Pold_max = 1.3661382
den_err = 0.065827186
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4402118
Pold_max = 1.3822855
den_err = 0.052934648
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4338065
Pold_max = 1.3940044
den_err = 0.042537518
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4314522
Pold_max = 1.4025356
den_err = 0.034166511
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4298400
Pold_max = 1.4087570
den_err = 0.027609829
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4286360
Pold_max = 1.4132960
den_err = 0.022427337
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4277231
Pold_max = 1.4166048
den_err = 0.018225221
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4270199
Pold_max = 1.4190110
den_err = 0.014820338
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4264690
Pold_max = 1.4207535
den_err = 0.012062102
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4260297
Pold_max = 1.4220067
den_err = 0.0098275615
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4256732
Pold_max = 1.4228992
den_err = 0.0080167499
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4253786
Pold_max = 1.4235253
den_err = 0.0065486097
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4251310
Pold_max = 1.4239549
den_err = 0.0053575294
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4249195
Pold_max = 1.4242396
den_err = 0.0043904612
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4247363
Pold_max = 1.4244179
den_err = 0.0036045470
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4245754
Pold_max = 1.4245182
den_err = 0.0029651759
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4244327
Pold_max = 1.4245618
den_err = 0.0024444042
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4243049
Pold_max = 1.4245645
den_err = 0.0020196719
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4241897
Pold_max = 1.4245382
den_err = 0.0016727641
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4240851
Pold_max = 1.4244915
den_err = 0.0013889710
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4239899
Pold_max = 1.4244311
den_err = 0.0011564098
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4239028
Pold_max = 1.4243619
den_err = 0.00096547740
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4238231
Pold_max = 1.4242875
den_err = 0.00080840906
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4237498
Pold_max = 1.4242106
den_err = 0.00069897871
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4236826
Pold_max = 1.4241331
den_err = 0.00062064517
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4236207
Pold_max = 1.4240564
den_err = 0.00055209262
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4235638
Pold_max = 1.4239817
den_err = 0.00049198160
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4235115
Pold_max = 1.4239095
den_err = 0.00043916578
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4234634
Pold_max = 1.4238403
den_err = 0.00039266447
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4234191
Pold_max = 1.4237746
den_err = 0.00035163850
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4233785
Pold_max = 1.4237123
den_err = 0.00031536943
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4233412
Pold_max = 1.4236537
den_err = 0.00028324158
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4233069
Pold_max = 1.4235987
den_err = 0.00025472662
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4232754
Pold_max = 1.4235472
den_err = 0.00022937054
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4232466
Pold_max = 1.4234991
den_err = 0.00020678247
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4232202
Pold_max = 1.4234544
den_err = 0.00018662526
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4231960
Pold_max = 1.4234128
den_err = 0.00016860750
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4231738
Pold_max = 1.4233743
den_err = 0.00015247679
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4231536
Pold_max = 1.4233386
den_err = 0.00013801398
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4231351
Pold_max = 1.4233057
den_err = 0.00012502840
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4231181
Pold_max = 1.4232752
den_err = 0.00011335373
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4231027
Pold_max = 1.4232472
den_err = 0.00010284461
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4230886
Pold_max = 1.4232214
den_err = 9.3373639e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4230757
Pold_max = 1.4231977
den_err = 8.4828947e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4230640
Pold_max = 1.4231758
den_err = 7.7560609e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4230533
Pold_max = 1.4231558
den_err = 7.2489311e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4230436
Pold_max = 1.4231375
den_err = 6.7722268e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4230348
Pold_max = 1.4231206
den_err = 6.3245606e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4230267
Pold_max = 1.4231052
den_err = 5.9045312e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4230194
Pold_max = 1.4230911
den_err = 5.5107413e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4230128
Pold_max = 1.4230783
den_err = 5.1418113e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4230067
Pold_max = 1.4230665
den_err = 4.7963901e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4230012
Pold_max = 1.4230557
den_err = 4.4731633e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4229963
Pold_max = 1.4230459
den_err = 4.1708596e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4229917
Pold_max = 1.4230370
den_err = 3.8882549e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4229877
Pold_max = 1.4230288
den_err = 3.6241757e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4229840
Pold_max = 1.4230214
den_err = 3.3775004e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4229806
Pold_max = 1.4230147
den_err = 3.1471606e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4229776
Pold_max = 1.4230085
den_err = 2.9321410e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4229748
Pold_max = 1.4230029
den_err = 2.7314791e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4229723
Pold_max = 1.4229979
den_err = 2.5442639e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4229701
Pold_max = 1.4229933
den_err = 2.3696350e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4229681
Pold_max = 1.4229891
den_err = 2.2067808e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4229663
Pold_max = 1.4229853
den_err = 2.0549369e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4229646
Pold_max = 1.4229818
den_err = 1.9133840e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4229631
Pold_max = 1.4229787
den_err = 1.7814461e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4229618
Pold_max = 1.4229759
den_err = 1.6584886e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4229606
Pold_max = 1.4229734
den_err = 1.5439160e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4229595
Pold_max = 1.4229710
den_err = 1.4371700e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4229586
Pold_max = 1.4229690
den_err = 1.3377276e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4229577
Pold_max = 1.4229671
den_err = 1.2450992e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4229569
Pold_max = 1.4229654
den_err = 1.1588266e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4229563
Pold_max = 1.4229638
den_err = 1.0784810e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4229556
Pold_max = 1.4229625
den_err = 1.0036618e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4229551
Pold_max = 1.4229612
den_err = 9.3399455e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8170000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7280000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.11058
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3390000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.42138
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3220000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.206
actual force: n=  0 MOL[i].f[n]=  0.0668353113935
all forces: n= 

s=  0 force(s,n)=  (0.0668353113935-0j)
s=  1 force(s,n)=  (0.0649897208038-0j)
actual force: n=  1 MOL[i].f[n]=  0.00509565718501
all forces: n= 

s=  0 force(s,n)=  (0.00509565718501-0j)
s=  1 force(s,n)=  (0.0263458518081-0j)
actual force: n=  2 MOL[i].f[n]=  0.0488435008777
all forces: n= 

s=  0 force(s,n)=  (0.0488435008777-0j)
s=  1 force(s,n)=  (0.0592465250655-0j)
actual force: n=  3 MOL[i].f[n]=  0.0360910910747
all forces: n= 

s=  0 force(s,n)=  (0.0360910910747-0j)
s=  1 force(s,n)=  (0.0331851813711-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0117516810937
all forces: n= 

s=  0 force(s,n)=  (-0.0117516810937-0j)
s=  1 force(s,n)=  (-0.0110707756077-0j)
actual force: n=  5 MOL[i].f[n]=  0.0480244585272
all forces: n= 

s=  0 force(s,n)=  (0.0480244585272-0j)
s=  1 force(s,n)=  (0.0530828232179-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0210749489194
all forces: n= 

s=  0 force(s,n)=  (-0.0210749489194-0j)
s=  1 force(s,n)=  (-0.0483287437619-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0264012574291
all forces: n= 

s=  0 force(s,n)=  (-0.0264012574291-0j)
s=  1 force(s,n)=  (-0.0317909340904-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0137933629776
all forces: n= 

s=  0 force(s,n)=  (-0.0137933629776-0j)
s=  1 force(s,n)=  (0.0127918587447-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0226015550211
all forces: n= 

s=  0 force(s,n)=  (-0.0226015550211-0j)
s=  1 force(s,n)=  (-0.0258345702232-0j)
actual force: n=  10 MOL[i].f[n]=  0.0383206391497
all forces: n= 

s=  0 force(s,n)=  (0.0383206391497-0j)
s=  1 force(s,n)=  (0.0221013732381-0j)
actual force: n=  11 MOL[i].f[n]=  0.0961305552498
all forces: n= 

s=  0 force(s,n)=  (0.0961305552498-0j)
s=  1 force(s,n)=  (0.0725589657315-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0659487137468
all forces: n= 

s=  0 force(s,n)=  (-0.0659487137468-0j)
s=  1 force(s,n)=  (-0.0666407843127-0j)
actual force: n=  13 MOL[i].f[n]=  0.0102053676462
all forces: n= 

s=  0 force(s,n)=  (0.0102053676462-0j)
s=  1 force(s,n)=  (0.00332058040377-0j)
actual force: n=  14 MOL[i].f[n]=  0.0144830844668
all forces: n= 

s=  0 force(s,n)=  (0.0144830844668-0j)
s=  1 force(s,n)=  (0.0207078656742-0j)
actual force: n=  15 MOL[i].f[n]=  0.0779038665165
all forces: n= 

s=  0 force(s,n)=  (0.0779038665165-0j)
s=  1 force(s,n)=  (0.074235643991-0j)
actual force: n=  16 MOL[i].f[n]=  0.0199045420011
all forces: n= 

s=  0 force(s,n)=  (0.0199045420011-0j)
s=  1 force(s,n)=  (0.0108437348696-0j)
actual force: n=  17 MOL[i].f[n]=  0.0216001814948
all forces: n= 

s=  0 force(s,n)=  (0.0216001814948-0j)
s=  1 force(s,n)=  (-0.000248068849723-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0991787795722
all forces: n= 

s=  0 force(s,n)=  (-0.0991787795722-0j)
s=  1 force(s,n)=  (-0.0943361695031-0j)
actual force: n=  19 MOL[i].f[n]=  -0.00283819134297
all forces: n= 

s=  0 force(s,n)=  (-0.00283819134297-0j)
s=  1 force(s,n)=  (-0.0081891959508-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0763246865181
all forces: n= 

s=  0 force(s,n)=  (-0.0763246865181-0j)
s=  1 force(s,n)=  (-0.0668778334728-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00119489473903
all forces: n= 

s=  0 force(s,n)=  (-0.00119489473903-0j)
s=  1 force(s,n)=  (-0.00295654315764-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0167295694281
all forces: n= 

s=  0 force(s,n)=  (-0.0167295694281-0j)
s=  1 force(s,n)=  (-0.0167987789837-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0650938241678
all forces: n= 

s=  0 force(s,n)=  (-0.0650938241678-0j)
s=  1 force(s,n)=  (-0.0635407204579-0j)
actual force: n=  24 MOL[i].f[n]=  0.0034605056681
all forces: n= 

s=  0 force(s,n)=  (0.0034605056681-0j)
s=  1 force(s,n)=  (0.00434628325917-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0185776327518
all forces: n= 

s=  0 force(s,n)=  (-0.0185776327518-0j)
s=  1 force(s,n)=  (-0.0178118737849-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0213506597485
all forces: n= 

s=  0 force(s,n)=  (-0.0213506597485-0j)
s=  1 force(s,n)=  (-0.0208185910544-0j)
actual force: n=  27 MOL[i].f[n]=  0.0133070078881
all forces: n= 

s=  0 force(s,n)=  (0.0133070078881-0j)
s=  1 force(s,n)=  (0.0125695364427-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00659791135249
all forces: n= 

s=  0 force(s,n)=  (-0.00659791135249-0j)
s=  1 force(s,n)=  (-0.00827764522073-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0316449196556
all forces: n= 

s=  0 force(s,n)=  (-0.0316449196556-0j)
s=  1 force(s,n)=  (-0.031345686353-0j)
actual force: n=  30 MOL[i].f[n]=  0.0233791669106
all forces: n= 

s=  0 force(s,n)=  (0.0233791669106-0j)
s=  1 force(s,n)=  (0.0223418902349-0j)
actual force: n=  31 MOL[i].f[n]=  0.00147772740824
all forces: n= 

s=  0 force(s,n)=  (0.00147772740824-0j)
s=  1 force(s,n)=  (0.00348748484276-0j)
actual force: n=  32 MOL[i].f[n]=  0.000293683088619
all forces: n= 

s=  0 force(s,n)=  (0.000293683088619-0j)
s=  1 force(s,n)=  (-0.00217550008724-0j)
actual force: n=  33 MOL[i].f[n]=  0.00842614140554
all forces: n= 

s=  0 force(s,n)=  (0.00842614140554-0j)
s=  1 force(s,n)=  (0.126446311037-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0694231613549
all forces: n= 

s=  0 force(s,n)=  (-0.0694231613549-0j)
s=  1 force(s,n)=  (-0.0346894522095-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0740552614812
all forces: n= 

s=  0 force(s,n)=  (-0.0740552614812-0j)
s=  1 force(s,n)=  (0.0220443491469-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0336206445901
all forces: n= 

s=  0 force(s,n)=  (-0.0336206445901-0j)
s=  1 force(s,n)=  (-0.049784438017-0j)
actual force: n=  37 MOL[i].f[n]=  0.0633860125172
all forces: n= 

s=  0 force(s,n)=  (0.0633860125172-0j)
s=  1 force(s,n)=  (0.058486548726-0j)
actual force: n=  38 MOL[i].f[n]=  0.0106801658377
all forces: n= 

s=  0 force(s,n)=  (0.0106801658377-0j)
s=  1 force(s,n)=  (0.00941232902745-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0614324025937
all forces: n= 

s=  0 force(s,n)=  (-0.0614324025937-0j)
s=  1 force(s,n)=  (-0.172365771001-0j)
actual force: n=  40 MOL[i].f[n]=  0.039182489669
all forces: n= 

s=  0 force(s,n)=  (0.039182489669-0j)
s=  1 force(s,n)=  (0.00825378832619-0j)
actual force: n=  41 MOL[i].f[n]=  0.0944726340318
all forces: n= 

s=  0 force(s,n)=  (0.0944726340318-0j)
s=  1 force(s,n)=  (-0.0110860511803-0j)
actual force: n=  42 MOL[i].f[n]=  0.0233912514922
all forces: n= 

s=  0 force(s,n)=  (0.0233912514922-0j)
s=  1 force(s,n)=  (0.0382441499098-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0376777274367
all forces: n= 

s=  0 force(s,n)=  (-0.0376777274367-0j)
s=  1 force(s,n)=  (-0.0317209258646-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0185820998859
all forces: n= 

s=  0 force(s,n)=  (-0.0185820998859-0j)
s=  1 force(s,n)=  (-0.0125359738246-0j)
actual force: n=  45 MOL[i].f[n]=  0.0115675099848
all forces: n= 

s=  0 force(s,n)=  (0.0115675099848-0j)
s=  1 force(s,n)=  (0.0533445497337-0j)
actual force: n=  46 MOL[i].f[n]=  -0.00134345717181
all forces: n= 

s=  0 force(s,n)=  (-0.00134345717181-0j)
s=  1 force(s,n)=  (0.0160595079715-0j)
actual force: n=  47 MOL[i].f[n]=  -0.149526319265
all forces: n= 

s=  0 force(s,n)=  (-0.149526319265-0j)
s=  1 force(s,n)=  (-0.124028711362-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0212768882384
all forces: n= 

s=  0 force(s,n)=  (-0.0212768882384-0j)
s=  1 force(s,n)=  (-0.013273225422-0j)
actual force: n=  49 MOL[i].f[n]=  -0.000956421063287
all forces: n= 

s=  0 force(s,n)=  (-0.000956421063287-0j)
s=  1 force(s,n)=  (0.00767117090456-0j)
actual force: n=  50 MOL[i].f[n]=  0.115377851219
all forces: n= 

s=  0 force(s,n)=  (0.115377851219-0j)
s=  1 force(s,n)=  (0.0640501305087-0j)
actual force: n=  51 MOL[i].f[n]=  0.0624428097358
all forces: n= 

s=  0 force(s,n)=  (0.0624428097358-0j)
s=  1 force(s,n)=  (0.0922795086487-0j)
actual force: n=  52 MOL[i].f[n]=  0.0470253010641
all forces: n= 

s=  0 force(s,n)=  (0.0470253010641-0j)
s=  1 force(s,n)=  (0.0344089476501-0j)
actual force: n=  53 MOL[i].f[n]=  0.0904221191054
all forces: n= 

s=  0 force(s,n)=  (0.0904221191054-0j)
s=  1 force(s,n)=  (0.0383256977301-0j)
actual force: n=  54 MOL[i].f[n]=  0.101057814284
all forces: n= 

s=  0 force(s,n)=  (0.101057814284-0j)
s=  1 force(s,n)=  (0.0777036631579-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0326646192914
all forces: n= 

s=  0 force(s,n)=  (-0.0326646192914-0j)
s=  1 force(s,n)=  (-0.0291697600385-0j)
actual force: n=  56 MOL[i].f[n]=  -0.25319232158
all forces: n= 

s=  0 force(s,n)=  (-0.25319232158-0j)
s=  1 force(s,n)=  (-0.221603218103-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0119856722428
all forces: n= 

s=  0 force(s,n)=  (-0.0119856722428-0j)
s=  1 force(s,n)=  (-0.00987733043248-0j)
actual force: n=  58 MOL[i].f[n]=  0.0268962761423
all forces: n= 

s=  0 force(s,n)=  (0.0268962761423-0j)
s=  1 force(s,n)=  (0.0184414560716-0j)
actual force: n=  59 MOL[i].f[n]=  0.0896902883285
all forces: n= 

s=  0 force(s,n)=  (0.0896902883285-0j)
s=  1 force(s,n)=  (0.0878487657861-0j)
actual force: n=  60 MOL[i].f[n]=  0.0189966556595
all forces: n= 

s=  0 force(s,n)=  (0.0189966556595-0j)
s=  1 force(s,n)=  (-0.00456336301653-0j)
actual force: n=  61 MOL[i].f[n]=  -0.023580698083
all forces: n= 

s=  0 force(s,n)=  (-0.023580698083-0j)
s=  1 force(s,n)=  (-0.0148737465291-0j)
actual force: n=  62 MOL[i].f[n]=  0.028415033498
all forces: n= 

s=  0 force(s,n)=  (0.028415033498-0j)
s=  1 force(s,n)=  (0.072265248165-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0420993877399
all forces: n= 

s=  0 force(s,n)=  (-0.0420993877399-0j)
s=  1 force(s,n)=  (-0.0411712856744-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0261263000096
all forces: n= 

s=  0 force(s,n)=  (-0.0261263000096-0j)
s=  1 force(s,n)=  (-0.019699737739-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0329403469623
all forces: n= 

s=  0 force(s,n)=  (-0.0329403469623-0j)
s=  1 force(s,n)=  (-0.0332299878886-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0104336558252
all forces: n= 

s=  0 force(s,n)=  (-0.0104336558252-0j)
s=  1 force(s,n)=  (-0.0142816713339-0j)
actual force: n=  67 MOL[i].f[n]=  0.0116479975817
all forces: n= 

s=  0 force(s,n)=  (0.0116479975817-0j)
s=  1 force(s,n)=  (0.00778024803626-0j)
actual force: n=  68 MOL[i].f[n]=  0.0725122074416
all forces: n= 

s=  0 force(s,n)=  (0.0725122074416-0j)
s=  1 force(s,n)=  (0.0679533200041-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0346287724835
all forces: n= 

s=  0 force(s,n)=  (-0.0346287724835-0j)
s=  1 force(s,n)=  (-0.0348091465972-0j)
actual force: n=  70 MOL[i].f[n]=  0.00195546450639
all forces: n= 

s=  0 force(s,n)=  (0.00195546450639-0j)
s=  1 force(s,n)=  (0.00171610022037-0j)
actual force: n=  71 MOL[i].f[n]=  0.0105586333618
all forces: n= 

s=  0 force(s,n)=  (0.0105586333618-0j)
s=  1 force(s,n)=  (0.00993767875514-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00892931426354
all forces: n= 

s=  0 force(s,n)=  (-0.00892931426354-0j)
s=  1 force(s,n)=  (-0.00837197106757-0j)
actual force: n=  73 MOL[i].f[n]=  0.00982209747105
all forces: n= 

s=  0 force(s,n)=  (0.00982209747105-0j)
s=  1 force(s,n)=  (0.00527743185038-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0167062094736
all forces: n= 

s=  0 force(s,n)=  (-0.0167062094736-0j)
s=  1 force(s,n)=  (-0.0152864568758-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0124535020374
all forces: n= 

s=  0 force(s,n)=  (-0.0124535020374-0j)
s=  1 force(s,n)=  (-0.013091425069-0j)
actual force: n=  76 MOL[i].f[n]=  -0.000250944533171
all forces: n= 

s=  0 force(s,n)=  (-0.000250944533171-0j)
s=  1 force(s,n)=  (-0.000101398900377-0j)
actual force: n=  77 MOL[i].f[n]=  0.0117056151872
all forces: n= 

s=  0 force(s,n)=  (0.0117056151872-0j)
s=  1 force(s,n)=  (0.0125512419521-0j)
half  4.67974591694 9.5748415224 0.0360910910747 -113.562232336
end  4.67974591694 9.93575243315 0.0360910910747 0.212052405286
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.67974591694 9.93575243315 0.0360910910747
n= 0 D(0,1,n)=  -5.19938915987
n= 1 D(0,1,n)=  -3.5368817607
n= 2 D(0,1,n)=  -10.6320163993
n= 3 D(0,1,n)=  -6.75892073997
n= 4 D(0,1,n)=  -0.433063878579
n= 5 D(0,1,n)=  2.75150200621
n= 6 D(0,1,n)=  7.01829130777
n= 7 D(0,1,n)=  5.27643129078
n= 8 D(0,1,n)=  -1.3857291806
n= 9 D(0,1,n)=  15.53473911
n= 10 D(0,1,n)=  7.07297563937
n= 11 D(0,1,n)=  16.9268816701
n= 12 D(0,1,n)=  -5.51676507127
n= 13 D(0,1,n)=  -24.0105850417
n= 14 D(0,1,n)=  -25.2770054671
n= 15 D(0,1,n)=  -1.79331526639
n= 16 D(0,1,n)=  9.70865044484
n= 17 D(0,1,n)=  9.00939144731
n= 18 D(0,1,n)=  5.36321143313
n= 19 D(0,1,n)=  1.84869354856
n= 20 D(0,1,n)=  1.3645300517
n= 21 D(0,1,n)=  2.52395226316
n= 22 D(0,1,n)=  1.96043593557
n= 23 D(0,1,n)=  3.73039583055
n= 24 D(0,1,n)=  0.31956886776
n= 25 D(0,1,n)=  3.89525143168
n= 26 D(0,1,n)=  0.567950602636
n= 27 D(0,1,n)=  -0.570693171914
n= 28 D(0,1,n)=  1.64315018696
n= 29 D(0,1,n)=  0.454456171097
n= 30 D(0,1,n)=  -8.21214104316
n= 31 D(0,1,n)=  -2.79765659767
n= 32 D(0,1,n)=  7.27996267077
n= 33 D(0,1,n)=  -3.2484691498
n= 34 D(0,1,n)=  14.8475963538
n= 35 D(0,1,n)=  -27.1226853895
n= 36 D(0,1,n)=  5.22375415532
n= 37 D(0,1,n)=  -11.4172578566
n= 38 D(0,1,n)=  3.05513022569
n= 39 D(0,1,n)=  1.97469045792
n= 40 D(0,1,n)=  0.359504126559
n= 41 D(0,1,n)=  -1.20464068818
n= 42 D(0,1,n)=  -0.098006125724
n= 43 D(0,1,n)=  -0.585382692236
n= 44 D(0,1,n)=  0.0523464693292
n= 45 D(0,1,n)=  5.99268926978
n= 46 D(0,1,n)=  -0.0836205003477
n= 47 D(0,1,n)=  16.9418727015
n= 48 D(0,1,n)=  -8.59143942943
n= 49 D(0,1,n)=  3.81525547085
n= 50 D(0,1,n)=  8.1433567481
n= 51 D(0,1,n)=  2.01506855464
n= 52 D(0,1,n)=  2.04897850458
n= 53 D(0,1,n)=  -5.45268129748
n= 54 D(0,1,n)=  17.5590360359
n= 55 D(0,1,n)=  -3.10542868293
n= 56 D(0,1,n)=  -29.6385497577
n= 57 D(0,1,n)=  -2.34995808941
n= 58 D(0,1,n)=  1.96580966811
n= 59 D(0,1,n)=  -2.24966460705
n= 60 D(0,1,n)=  0.219371860926
n= 61 D(0,1,n)=  -1.23806634029
n= 62 D(0,1,n)=  14.7007375013
n= 63 D(0,1,n)=  -4.33558203715
n= 64 D(0,1,n)=  -2.73765181702
n= 65 D(0,1,n)=  -1.02483457598
n= 66 D(0,1,n)=  -18.2096121223
n= 67 D(0,1,n)=  -3.18953444753
n= 68 D(0,1,n)=  22.1515211836
n= 69 D(0,1,n)=  0.120224540157
n= 70 D(0,1,n)=  -1.61816690704
n= 71 D(0,1,n)=  -3.21431054432
n= 72 D(0,1,n)=  -0.0775347556336
n= 73 D(0,1,n)=  0.0513392780329
n= 74 D(0,1,n)=  -0.561965545463
n= 75 D(0,1,n)=  1.09722830551
n= 76 D(0,1,n)=  0.259224642871
n= 77 D(0,1,n)=  0.634048172764
v=  [-5.5441539678746306e-05, -0.00013382698476509646, -0.0004235329237175269, 0.0004702887049316092, 0.00075919570091005075, -0.00014069277251650366, -0.00053719196004623144, -0.0005804631607571124, 0.00027098791436863174, 0.00034271608960664281, 0.00025655334965263001, 0.00019668381073232683, 0.00080736452228596445, -0.00064135332125522457, -8.0053922431331501e-05, -0.00079437251378147624, 0.00030031105248176627, 0.00010801156484048301, -0.0015947802296867222, -0.0011843340764053126, 0.0003202579156862007, -5.6398117907287542e-05, 0.00038597711681724963, -0.00082802007409832031, -0.0028507452119260032, -0.0008316485265368696, -0.0017964184938818685, -0.00040376376116734781, -0.0022058088966422228, 0.0025572008670531163, 0.0010781972930786208, 0.00056038236275876053, 0.0011391111113055196, -0.00031335538985568915, -0.00030432950517458645, -0.00044979669701539573, 0.001505415763102047, 0.0010146220721584563, 0.0025819376831286212, 6.429839304385907e-05, -0.00010434989001593294, -0.00012062619807832857, -0.0016139486739039925, 0.0024912935855055263, -0.0027172568311023488, 0.00059120235114175173, 0.00082767939144789688, 0.00062294311603432965, 3.3352601507033718e-05, -0.00021797280819009954, 0.00026599021814910178, -0.00021024630223560994, -0.00080205571212474674, -0.00012075205109691613, 9.4339628959440932e-05, 0.0010214076087983115, -0.00034528523349882864, 0.002382198534640877, 0.00098624072546378517, 0.004474477445972235, -0.00016257527160118093, 0.00090774628068458535, 1.5825825778780888e-08, 0.0012361787849597585, -0.002485897109690468, -0.00081075325098378117, -0.00014599592851862833, -0.00099271525590858591, -0.00011575494134303572, -0.0025344132065647988, 0.0017941678902372875, -0.00075767679147987826, 9.6895132530881573e-05, 0.0007699089513691494, 0.00015159168191479052, 0.0010512110069625608, -0.0040107458266686654, 0.00076956941808035279]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999736
Pold_max = 1.9999730
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9999730
den_err = 1.9998781
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999900
Pold_max = 1.9999736
den_err = 1.9999049
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999965
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999895
Pold_max = 1.9999900
den_err = 1.9999965
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999967
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999895
Pold_max = 1.9999895
den_err = 1.9999967
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999683
Pold_max = 1.9999998
den_err = 0.39999934
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998651
Pold_max = 1.7481623
den_err = 0.31999124
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.5828246
Pold_max = 1.7804387
den_err = 0.25597161
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5424651
Pold_max = 1.5852867
den_err = 0.15278463
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5093365
Pold_max = 1.4885585
den_err = 0.12575879
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4851977
Pold_max = 1.4077801
den_err = 0.10190260
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4679989
Pold_max = 1.3406310
den_err = 0.082206250
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4557670
Pold_max = 1.3622942
den_err = 0.066183244
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4470173
Pold_max = 1.3780654
den_err = 0.053224062
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4407051
Pold_max = 1.3894792
den_err = 0.042772920
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4361090
Pold_max = 1.3977545
den_err = 0.034358097
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4327312
Pold_max = 1.4037560
den_err = 0.027589631
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4302261
Pold_max = 1.4083994
den_err = 0.022394426
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4283517
Pold_max = 1.4132658
den_err = 0.018194205
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4269369
Pold_max = 1.4166579
den_err = 0.014790585
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4258597
Pold_max = 1.4189966
den_err = 0.012033326
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4250321
Pold_max = 1.4205847
den_err = 0.0097996532
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4243906
Pold_max = 1.4216397
den_err = 0.0079896944
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4238885
Pold_max = 1.4223182
den_err = 0.0065224355
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4234918
Pold_max = 1.4227327
den_err = 0.0053322823
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4231750
Pold_max = 1.4229638
den_err = 0.0043661892
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4229193
Pold_max = 1.4230694
den_err = 0.0035812925
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4227108
Pold_max = 1.4230905
den_err = 0.0029429720
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4225388
Pold_max = 1.4230563
den_err = 0.0024232728
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4223954
Pold_max = 1.4229872
den_err = 0.0019996237
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4222745
Pold_max = 1.4228975
den_err = 0.0016537992
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4221715
Pold_max = 1.4227971
den_err = 0.0013710801
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4220828
Pold_max = 1.4226926
den_err = 0.0011395754
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4220056
Pold_max = 1.4225884
den_err = 0.00097117083
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4219380
Pold_max = 1.4224872
den_err = 0.00085090862
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4218782
Pold_max = 1.4223909
den_err = 0.00074620252
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4218248
Pold_max = 1.4223003
den_err = 0.00065499961
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4217770
Pold_max = 1.4222159
den_err = 0.00057550967
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4217337
Pold_max = 1.4221377
den_err = 0.00050617663
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4216945
Pold_max = 1.4220655
den_err = 0.00044805848
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4216587
Pold_max = 1.4219992
den_err = 0.00040042500
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4216259
Pold_max = 1.4219382
den_err = 0.00035841938
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4215958
Pold_max = 1.4218823
den_err = 0.00032130128
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4215680
Pold_max = 1.4218311
den_err = 0.00028843639
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4215423
Pold_max = 1.4217840
den_err = 0.00025928055
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4215185
Pold_max = 1.4217408
den_err = 0.00023336627
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4214964
Pold_max = 1.4217011
den_err = 0.00021029123
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4214758
Pold_max = 1.4216646
den_err = 0.00018970855
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4214567
Pold_max = 1.4216309
den_err = 0.00017131852
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4214388
Pold_max = 1.4215999
den_err = 0.00015486161
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4214221
Pold_max = 1.4215713
den_err = 0.00014011264
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4214066
Pold_max = 1.4215448
den_err = 0.00012687573
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4213920
Pold_max = 1.4215203
den_err = 0.00011498010
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4213784
Pold_max = 1.4214975
den_err = 0.00010427653
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4213657
Pold_max = 1.4214764
den_err = 9.4634320e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4213537
Pold_max = 1.4214568
den_err = 8.5938729e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4213425
Pold_max = 1.4214386
den_err = 7.8088805e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4213321
Pold_max = 1.4214216
den_err = 7.0995533e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4213223
Pold_max = 1.4214058
den_err = 6.4580259e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4213131
Pold_max = 1.4213911
den_err = 5.8773342e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4213045
Pold_max = 1.4213773
den_err = 5.4429345e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4212964
Pold_max = 1.4213645
den_err = 5.0821577e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4212888
Pold_max = 1.4213525
den_err = 4.7438067e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4212818
Pold_max = 1.4213412
den_err = 4.4267200e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4212751
Pold_max = 1.4213308
den_err = 4.1297562e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4212689
Pold_max = 1.4213210
den_err = 3.8518024e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4212631
Pold_max = 1.4213118
den_err = 3.5917796e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4212576
Pold_max = 1.4213032
den_err = 3.3486476e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4212525
Pold_max = 1.4212952
den_err = 3.1214072e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4212477
Pold_max = 1.4212877
den_err = 2.9091028e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4212432
Pold_max = 1.4212806
den_err = 2.7108229e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4212390
Pold_max = 1.4212740
den_err = 2.5257006e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4212351
Pold_max = 1.4212679
den_err = 2.3529132e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4212314
Pold_max = 1.4212621
den_err = 2.1916820e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4212279
Pold_max = 1.4212567
den_err = 2.0412705e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4212247
Pold_max = 1.4212516
den_err = 1.9009841e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4212217
Pold_max = 1.4212469
den_err = 1.7701678e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4212188
Pold_max = 1.4212424
den_err = 1.6482052e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4212162
Pold_max = 1.4212383
den_err = 1.5345167e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4212137
Pold_max = 1.4212344
den_err = 1.4285579e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4212114
Pold_max = 1.4212308
den_err = 1.3298176e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4212093
Pold_max = 1.4212274
den_err = 1.2378168e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4212072
Pold_max = 1.4212242
den_err = 1.1521062e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4212053
Pold_max = 1.4212212
den_err = 1.0722651e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4212036
Pold_max = 1.4212184
den_err = 9.9789963e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Ground state calculations, time = 6.8170000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.6970000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.28090
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Excited states energies and forces, time = 3.3070000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.59411
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Nuclear-nuclear calculations, time = 3.3540000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.175
actual force: n=  0 MOL[i].f[n]=  0.0542522581954
all forces: n= 

s=  0 force(s,n)=  (0.0542522581954-0j)
s=  1 force(s,n)=  (0.0478848808558-0j)
actual force: n=  1 MOL[i].f[n]=  0.0135731173202
all forces: n= 

s=  0 force(s,n)=  (0.0135731173202-0j)
s=  1 force(s,n)=  (0.0197230743203-0j)
actual force: n=  2 MOL[i].f[n]=  0.0637450674499
all forces: n= 

s=  0 force(s,n)=  (0.0637450674499-0j)
s=  1 force(s,n)=  (0.0669967685674-0j)
actual force: n=  3 MOL[i].f[n]=  0.010026361045
all forces: n= 

s=  0 force(s,n)=  (0.010026361045-0j)
s=  1 force(s,n)=  (0.00940271385616-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0350782351699
all forces: n= 

s=  0 force(s,n)=  (-0.0350782351699-0j)
s=  1 force(s,n)=  (-0.0315880910787-0j)
actual force: n=  5 MOL[i].f[n]=  0.036148967507
all forces: n= 

s=  0 force(s,n)=  (0.036148967507-0j)
s=  1 force(s,n)=  (0.0403482852943-0j)
actual force: n=  6 MOL[i].f[n]=  0.0108940130011
all forces: n= 

s=  0 force(s,n)=  (0.0108940130011-0j)
s=  1 force(s,n)=  (-0.0189539263507-0j)
actual force: n=  7 MOL[i].f[n]=  -0.00464643472552
all forces: n= 

s=  0 force(s,n)=  (-0.00464643472552-0j)
s=  1 force(s,n)=  (-0.021359656965-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0198935239345
all forces: n= 

s=  0 force(s,n)=  (-0.0198935239345-0j)
s=  1 force(s,n)=  (-0.00708424115935-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0496925345848
all forces: n= 

s=  0 force(s,n)=  (-0.0496925345848-0j)
s=  1 force(s,n)=  (-0.0474402481177-0j)
actual force: n=  10 MOL[i].f[n]=  0.0150539486888
all forces: n= 

s=  0 force(s,n)=  (0.0150539486888-0j)
s=  1 force(s,n)=  (0.00845099570623-0j)
actual force: n=  11 MOL[i].f[n]=  0.0898277061707
all forces: n= 

s=  0 force(s,n)=  (0.0898277061707-0j)
s=  1 force(s,n)=  (0.0782125238613-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0827727143702
all forces: n= 

s=  0 force(s,n)=  (-0.0827727143702-0j)
s=  1 force(s,n)=  (-0.0842992222743-0j)
actual force: n=  13 MOL[i].f[n]=  0.00619300372672
all forces: n= 

s=  0 force(s,n)=  (0.00619300372672-0j)
s=  1 force(s,n)=  (0.00285669975645-0j)
actual force: n=  14 MOL[i].f[n]=  0.0239473786796
all forces: n= 

s=  0 force(s,n)=  (0.0239473786796-0j)
s=  1 force(s,n)=  (0.0273411336763-0j)
actual force: n=  15 MOL[i].f[n]=  0.0883450090834
all forces: n= 

s=  0 force(s,n)=  (0.0883450090834-0j)
s=  1 force(s,n)=  (0.0883338909929-0j)
actual force: n=  16 MOL[i].f[n]=  0.0146784882576
all forces: n= 

s=  0 force(s,n)=  (0.0146784882576-0j)
s=  1 force(s,n)=  (0.0129707150268-0j)
actual force: n=  17 MOL[i].f[n]=  0.00685418181757
all forces: n= 

s=  0 force(s,n)=  (0.00685418181757-0j)
s=  1 force(s,n)=  (-0.0022319355277-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0864590747842
all forces: n= 

s=  0 force(s,n)=  (-0.0864590747842-0j)
s=  1 force(s,n)=  (-0.0856541409758-0j)
actual force: n=  19 MOL[i].f[n]=  0.000499406807404
all forces: n= 

s=  0 force(s,n)=  (0.000499406807404-0j)
s=  1 force(s,n)=  (-0.00190109450933-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0750720973962
all forces: n= 

s=  0 force(s,n)=  (-0.0750720973962-0j)
s=  1 force(s,n)=  (-0.0698530637067-0j)
actual force: n=  21 MOL[i].f[n]=  0.00106466401596
all forces: n= 

s=  0 force(s,n)=  (0.00106466401596-0j)
s=  1 force(s,n)=  (-0.000961054171975-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0128524008296
all forces: n= 

s=  0 force(s,n)=  (-0.0128524008296-0j)
s=  1 force(s,n)=  (-0.0134226980568-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0568330764643
all forces: n= 

s=  0 force(s,n)=  (-0.0568330764643-0j)
s=  1 force(s,n)=  (-0.0557834394207-0j)
actual force: n=  24 MOL[i].f[n]=  0.0384411615839
all forces: n= 

s=  0 force(s,n)=  (0.0384411615839-0j)
s=  1 force(s,n)=  (0.0393749961118-0j)
actual force: n=  25 MOL[i].f[n]=  -4.95408884449e-05
all forces: n= 

s=  0 force(s,n)=  (-4.95408884449e-05-0j)
s=  1 force(s,n)=  (0.00147469476294-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0252536834798
all forces: n= 

s=  0 force(s,n)=  (-0.0252536834798-0j)
s=  1 force(s,n)=  (-0.0251885166199-0j)
actual force: n=  27 MOL[i].f[n]=  0.0145301194621
all forces: n= 

s=  0 force(s,n)=  (0.0145301194621-0j)
s=  1 force(s,n)=  (0.0143345017331-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0061470966243
all forces: n= 

s=  0 force(s,n)=  (-0.0061470966243-0j)
s=  1 force(s,n)=  (-0.00685826008045-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0339625154199
all forces: n= 

s=  0 force(s,n)=  (-0.0339625154199-0j)
s=  1 force(s,n)=  (-0.0336138168293-0j)
actual force: n=  30 MOL[i].f[n]=  0.019993930811
all forces: n= 

s=  0 force(s,n)=  (0.019993930811-0j)
s=  1 force(s,n)=  (0.0193781723611-0j)
actual force: n=  31 MOL[i].f[n]=  0.00123275178622
all forces: n= 

s=  0 force(s,n)=  (0.00123275178622-0j)
s=  1 force(s,n)=  (0.00199036281745-0j)
actual force: n=  32 MOL[i].f[n]=  0.00173620977057
all forces: n= 

s=  0 force(s,n)=  (0.00173620977057-0j)
s=  1 force(s,n)=  (0.000860647589916-0j)
actual force: n=  33 MOL[i].f[n]=  -0.00204885671595
all forces: n= 

s=  0 force(s,n)=  (-0.00204885671595-0j)
s=  1 force(s,n)=  (0.1144732712-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0610235249231
all forces: n= 

s=  0 force(s,n)=  (-0.0610235249231-0j)
s=  1 force(s,n)=  (-0.0262249596317-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0539102444279
all forces: n= 

s=  0 force(s,n)=  (-0.0539102444279-0j)
s=  1 force(s,n)=  (0.0441401294803-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0308458181369
all forces: n= 

s=  0 force(s,n)=  (-0.0308458181369-0j)
s=  1 force(s,n)=  (-0.0466508440532-0j)
actual force: n=  37 MOL[i].f[n]=  0.0598055973659
all forces: n= 

s=  0 force(s,n)=  (0.0598055973659-0j)
s=  1 force(s,n)=  (0.0548807957343-0j)
actual force: n=  38 MOL[i].f[n]=  0.00828697271955
all forces: n= 

s=  0 force(s,n)=  (0.00828697271955-0j)
s=  1 force(s,n)=  (0.0070917225831-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0911677440683
all forces: n= 

s=  0 force(s,n)=  (-0.0911677440683-0j)
s=  1 force(s,n)=  (-0.202826285431-0j)
actual force: n=  40 MOL[i].f[n]=  0.0983134278703
all forces: n= 

s=  0 force(s,n)=  (0.0983134278703-0j)
s=  1 force(s,n)=  (0.0689253567409-0j)
actual force: n=  41 MOL[i].f[n]=  0.0765797012417
all forces: n= 

s=  0 force(s,n)=  (0.0765797012417-0j)
s=  1 force(s,n)=  (-0.0251213897984-0j)
actual force: n=  42 MOL[i].f[n]=  0.0537233836047
all forces: n= 

s=  0 force(s,n)=  (0.0537233836047-0j)
s=  1 force(s,n)=  (0.0681307727418-0j)
actual force: n=  43 MOL[i].f[n]=  -0.1012791968
all forces: n= 

s=  0 force(s,n)=  (-0.1012791968-0j)
s=  1 force(s,n)=  (-0.0962651210501-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00716908680999
all forces: n= 

s=  0 force(s,n)=  (-0.00716908680999-0j)
s=  1 force(s,n)=  (-0.00106597353068-0j)
actual force: n=  45 MOL[i].f[n]=  -0.00670820325712
all forces: n= 

s=  0 force(s,n)=  (-0.00670820325712-0j)
s=  1 force(s,n)=  (0.0472500809606-0j)
actual force: n=  46 MOL[i].f[n]=  -0.00897911958856
all forces: n= 

s=  0 force(s,n)=  (-0.00897911958856-0j)
s=  1 force(s,n)=  (0.0104824183158-0j)
actual force: n=  47 MOL[i].f[n]=  -0.172291569166
all forces: n= 

s=  0 force(s,n)=  (-0.172291569166-0j)
s=  1 force(s,n)=  (-0.136337837439-0j)
actual force: n=  48 MOL[i].f[n]=  -0.00320578604858
all forces: n= 

s=  0 force(s,n)=  (-0.00320578604858-0j)
s=  1 force(s,n)=  (0.00606228230361-0j)
actual force: n=  49 MOL[i].f[n]=  0.0178454706815
all forces: n= 

s=  0 force(s,n)=  (0.0178454706815-0j)
s=  1 force(s,n)=  (0.0243095854419-0j)
actual force: n=  50 MOL[i].f[n]=  0.166035332886
all forces: n= 

s=  0 force(s,n)=  (0.166035332886-0j)
s=  1 force(s,n)=  (0.0923700327244-0j)
actual force: n=  51 MOL[i].f[n]=  0.0824294897883
all forces: n= 

s=  0 force(s,n)=  (0.0824294897883-0j)
s=  1 force(s,n)=  (0.120516542115-0j)
actual force: n=  52 MOL[i].f[n]=  0.0526545895409
all forces: n= 

s=  0 force(s,n)=  (0.0526545895409-0j)
s=  1 force(s,n)=  (0.0352330001195-0j)
actual force: n=  53 MOL[i].f[n]=  0.110934284549
all forces: n= 

s=  0 force(s,n)=  (0.110934284549-0j)
s=  1 force(s,n)=  (0.039019738027-0j)
actual force: n=  54 MOL[i].f[n]=  0.064422151076
all forces: n= 

s=  0 force(s,n)=  (0.064422151076-0j)
s=  1 force(s,n)=  (0.0324536188984-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0401323211959
all forces: n= 

s=  0 force(s,n)=  (-0.0401323211959-0j)
s=  1 force(s,n)=  (-0.033458729331-0j)
actual force: n=  56 MOL[i].f[n]=  -0.258421631968
all forces: n= 

s=  0 force(s,n)=  (-0.258421631968-0j)
s=  1 force(s,n)=  (-0.208114723656-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0224621915342
all forces: n= 

s=  0 force(s,n)=  (-0.0224621915342-0j)
s=  1 force(s,n)=  (-0.0202654473117-0j)
actual force: n=  58 MOL[i].f[n]=  0.0157807753265
all forces: n= 

s=  0 force(s,n)=  (0.0157807753265-0j)
s=  1 force(s,n)=  (0.00581606984694-0j)
actual force: n=  59 MOL[i].f[n]=  0.0350055551879
all forces: n= 

s=  0 force(s,n)=  (0.0350055551879-0j)
s=  1 force(s,n)=  (0.0341142562785-0j)
actual force: n=  60 MOL[i].f[n]=  0.0142361478343
all forces: n= 

s=  0 force(s,n)=  (0.0142361478343-0j)
s=  1 force(s,n)=  (-0.0118549886984-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0296506028304
all forces: n= 

s=  0 force(s,n)=  (-0.0296506028304-0j)
s=  1 force(s,n)=  (-0.0134166396436-0j)
actual force: n=  62 MOL[i].f[n]=  0.0305112340759
all forces: n= 

s=  0 force(s,n)=  (0.0305112340759-0j)
s=  1 force(s,n)=  (0.0904705404946-0j)
actual force: n=  63 MOL[i].f[n]=  -0.051794384377
all forces: n= 

s=  0 force(s,n)=  (-0.051794384377-0j)
s=  1 force(s,n)=  (-0.0503929764371-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0259892948069
all forces: n= 

s=  0 force(s,n)=  (-0.0259892948069-0j)
s=  1 force(s,n)=  (-0.0189761042042-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0329520615956
all forces: n= 

s=  0 force(s,n)=  (-0.0329520615956-0j)
s=  1 force(s,n)=  (-0.0333220511737-0j)
actual force: n=  66 MOL[i].f[n]=  -0.00433919028586
all forces: n= 

s=  0 force(s,n)=  (-0.00433919028586-0j)
s=  1 force(s,n)=  (-0.0168984912823-0j)
actual force: n=  67 MOL[i].f[n]=  0.0147220052193
all forces: n= 

s=  0 force(s,n)=  (0.0147220052193-0j)
s=  1 force(s,n)=  (0.00713258437056-0j)
actual force: n=  68 MOL[i].f[n]=  0.0757424117184
all forces: n= 

s=  0 force(s,n)=  (0.0757424117184-0j)
s=  1 force(s,n)=  (0.0638194320584-0j)
actual force: n=  69 MOL[i].f[n]=  0.00288145718729
all forces: n= 

s=  0 force(s,n)=  (0.00288145718729-0j)
s=  1 force(s,n)=  (0.00230645636323-0j)
actual force: n=  70 MOL[i].f[n]=  0.00436418047387
all forces: n= 

s=  0 force(s,n)=  (0.00436418047387-0j)
s=  1 force(s,n)=  (0.00405205679502-0j)
actual force: n=  71 MOL[i].f[n]=  0.0205197693821
all forces: n= 

s=  0 force(s,n)=  (0.0205197693821-0j)
s=  1 force(s,n)=  (0.0198675369826-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0103630439918
all forces: n= 

s=  0 force(s,n)=  (-0.0103630439918-0j)
s=  1 force(s,n)=  (-0.00949623475474-0j)
actual force: n=  73 MOL[i].f[n]=  0.00964592058875
all forces: n= 

s=  0 force(s,n)=  (0.00964592058875-0j)
s=  1 force(s,n)=  (0.0034294778713-0j)
actual force: n=  74 MOL[i].f[n]=  -0.01984362443
all forces: n= 

s=  0 force(s,n)=  (-0.01984362443-0j)
s=  1 force(s,n)=  (-0.0178629029005-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0133806045336
all forces: n= 

s=  0 force(s,n)=  (-0.0133806045336-0j)
s=  1 force(s,n)=  (-0.0142083206338-0j)
actual force: n=  76 MOL[i].f[n]=  0.00146508472824
all forces: n= 

s=  0 force(s,n)=  (0.00146508472824-0j)
s=  1 force(s,n)=  (0.00174346692433-0j)
actual force: n=  77 MOL[i].f[n]=  0.00972834193746
all forces: n= 

s=  0 force(s,n)=  (0.00972834193746-0j)
s=  1 force(s,n)=  (0.0109271441435-0j)
half  4.68915169104 10.2966633439 0.010026361045 -113.562833043
end  4.68915169104 10.3969269543 0.010026361045 0.212646864673
Hopping probability matrix = 

    -0.49425443      1.4942544
     0.95949712    0.040502882
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.68915169104 10.1484716932 0.010026361045
n= 0 D(0,1,n)=  -4.14477537639
n= 1 D(0,1,n)=  -1.45096834624
n= 2 D(0,1,n)=  -9.49658768115
n= 3 D(0,1,n)=  -1.58613293166
n= 4 D(0,1,n)=  -0.473463616713
n= 5 D(0,1,n)=  4.04431817238
n= 6 D(0,1,n)=  4.36682655605
n= 7 D(0,1,n)=  -10.0844643294
n= 8 D(0,1,n)=  -7.4249480941
n= 9 D(0,1,n)=  11.0385627262
n= 10 D(0,1,n)=  16.1567966425
n= 11 D(0,1,n)=  12.6719023524
n= 12 D(0,1,n)=  -4.61423068211
n= 13 D(0,1,n)=  -14.8733826786
n= 14 D(0,1,n)=  -15.3110529869
n= 15 D(0,1,n)=  -15.8285435143
n= 16 D(0,1,n)=  0.753737393168
n= 17 D(0,1,n)=  19.0855307447
n= 18 D(0,1,n)=  3.94879189256
n= 19 D(0,1,n)=  1.42563849345
n= 20 D(0,1,n)=  1.21430273832
n= 21 D(0,1,n)=  1.23495823304
n= 22 D(0,1,n)=  1.21489209799
n= 23 D(0,1,n)=  2.85555259937
n= 24 D(0,1,n)=  1.52363638506
n= 25 D(0,1,n)=  2.70598558368
n= 26 D(0,1,n)=  0.535192197451
n= 27 D(0,1,n)=  0.342357820641
n= 28 D(0,1,n)=  -0.814319700475
n= 29 D(0,1,n)=  -0.625122017423
n= 30 D(0,1,n)=  6.3379403328
n= 31 D(0,1,n)=  3.66618368545
n= 32 D(0,1,n)=  -5.79862065718
n= 33 D(0,1,n)=  -7.13540159554
n= 34 D(0,1,n)=  14.2726165762
n= 35 D(0,1,n)=  -16.2883839092
n= 36 D(0,1,n)=  2.77529639106
n= 37 D(0,1,n)=  -10.0593058907
n= 38 D(0,1,n)=  2.39354627106
n= 39 D(0,1,n)=  1.87996580348
n= 40 D(0,1,n)=  -2.0292777863
n= 41 D(0,1,n)=  5.33404870856
n= 42 D(0,1,n)=  0.499653760521
n= 43 D(0,1,n)=  0.115750102153
n= 44 D(0,1,n)=  -0.0913024451209
n= 45 D(0,1,n)=  3.09418521306
n= 46 D(0,1,n)=  -1.92302468609
n= 47 D(0,1,n)=  0.769045981718
n= 48 D(0,1,n)=  -8.71656876071
n= 49 D(0,1,n)=  -1.80475639377
n= 50 D(0,1,n)=  10.6854795986
n= 51 D(0,1,n)=  4.00167865436
n= 52 D(0,1,n)=  1.43826790522
n= 53 D(0,1,n)=  3.2175159521
n= 54 D(0,1,n)=  -43.4524714181
n= 55 D(0,1,n)=  -0.69319498177
n= 56 D(0,1,n)=  -28.6020029759
n= 57 D(0,1,n)=  -0.0825113572511
n= 58 D(0,1,n)=  0.680967046993
n= 59 D(0,1,n)=  -7.66901572726
n= 60 D(0,1,n)=  2.07986449901
n= 61 D(0,1,n)=  0.15361020959
n= 62 D(0,1,n)=  6.20819741853
n= 63 D(0,1,n)=  -0.830707281682
n= 64 D(0,1,n)=  -0.344961075201
n= 65 D(0,1,n)=  -0.42963792102
n= 66 D(0,1,n)=  26.7779547776
n= 67 D(0,1,n)=  -1.44599319683
n= 68 D(0,1,n)=  16.7860172479
n= 69 D(0,1,n)=  16.4611536579
n= 70 D(0,1,n)=  3.12933769571
n= 71 D(0,1,n)=  6.74038712448
n= 72 D(0,1,n)=  -0.0808168229572
n= 73 D(0,1,n)=  0.0638104360844
n= 74 D(0,1,n)=  -0.603539144425
n= 75 D(0,1,n)=  0.109333037405
n= 76 D(0,1,n)=  0.219518813888
n= 77 D(0,1,n)=  -0.200823547905
v=  [-3.5536917746359078e-05, -0.00013180913244968567, -0.00043324613918307195, 0.00046809964472667811, 0.00072376513449488693, -7.8736592057142353e-05, -0.00049599824941714123, -0.00065685643788462758, 0.00019969415200630158, 0.00037629797631518071, 0.00038589789813189325, 0.00036940000715638023, 0.00069874116656875652, -0.00074210711946426052, -0.00016772078522884627, -0.00082691592982170813, 0.00031911210809521971, 0.0002508193086124494, -0.002199246472151853, -0.0010573580637404942, -0.00039338371613379525, 6.0474694038411876e-05, 0.00034965109288109916, -0.001203207349944722, -0.0023024161671610591, -0.00060149443268557091, -0.002025679715691571, -0.00021641545832516335, -0.0023421436208058218, 0.0021342232035743494, 0.0018361608393787775, 0.00088635404890619464, 0.00066366014284141973, -0.0003587357880442117, -0.00026456775591070301, -0.00059195399525726613, 0.0014062593693019391, 0.00080802395299832863, 0.0028761988748285975, 4.4192526613929626e-06, -3.9789483223119187e-05, -2.7916235096747735e-05, -0.00098656924409054733, 0.0013987311142519845, -0.0028030766040349512, 0.00060721176957072407, 0.00080571896785941509, 0.00047106068648558721, -3.1938125530359109e-05, -0.0002145834168391765, 0.00049410861982323966, -0.00010631895144286096, -0.00074366688460051331, 3.6035409178483217e-06, -0.00015769098026540624, 0.0009797881881426307, -0.00078597946282167477, 0.0021306618084390339, 0.0012160699445560963, 0.0042017086593859384, -0.0001346905654225283, 0.00088176010873877708, 7.2303441596095806e-05, 0.0006015733336794557, -0.0027982012018290502, -0.0012060664573507814, 4.1622031021373007e-05, -0.00098961232543209507, 7.3528906551537728e-05, -0.0010996858681977342, 0.0021084576539074922, 4.0320331658072486e-05, -2.2797137324675267e-05, 0.00088034544201864981, -0.00011586094879774815, 0.00091488324153748155, -0.0039760836517671637, 0.00085834223317910092]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999740
Pold_max = 1.9999745
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9999745
den_err = 1.9998824
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999897
Pold_max = 1.9999740
den_err = 1.9999077
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999964
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999892
Pold_max = 1.9999897
den_err = 1.9999964
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999967
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999892
Pold_max = 1.9999892
den_err = 1.9999967
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999669
Pold_max = 1.9999998
den_err = 0.39999933
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998691
Pold_max = 1.7465182
den_err = 0.31999148
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.5810629
Pold_max = 1.7807951
den_err = 0.25597241
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5444173
Pold_max = 1.5888137
den_err = 0.15343759
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5124913
Pold_max = 1.4926226
den_err = 0.12623900
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4891831
Pold_max = 1.4122361
den_err = 0.10226513
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4725536
Pold_max = 1.3452747
den_err = 0.082489126
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4607169
Pold_max = 1.3610702
den_err = 0.066407404
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4522485
Pold_max = 1.3767767
den_err = 0.053403150
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4461426
Pold_max = 1.3881344
den_err = 0.042916689
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4417023
Pold_max = 1.3963575
den_err = 0.034473880
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4384456
Pold_max = 1.4049975
den_err = 0.027683099
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4360373
Pold_max = 1.4123384
den_err = 0.022224619
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4342419
Pold_max = 1.4175599
den_err = 0.017839014
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4328931
Pold_max = 1.4212554
den_err = 0.014477004
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4318718
Pold_max = 1.4238527
den_err = 0.011763062
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4310925
Pold_max = 1.4256608
den_err = 0.0095658411
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4304931
Pold_max = 1.4269030
den_err = 0.0077866460
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4300282
Pold_max = 1.4277409
den_err = 0.0063454363
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4296644
Pold_max = 1.4282913
den_err = 0.0051774193
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4293772
Pold_max = 1.4286387
den_err = 0.0042302090
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4291483
Pold_max = 1.4288438
den_err = 0.0034614837
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4289640
Pold_max = 1.4289505
den_err = 0.0028370690
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4288141
Pold_max = 1.4289901
den_err = 0.0023293767
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4286909
Pold_max = 1.4289849
den_err = 0.0019161374
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4285885
Pold_max = 1.4289507
den_err = 0.0015793747
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4285024
Pold_max = 1.4288988
den_err = 0.0013045750
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4284293
Pold_max = 1.4288367
den_err = 0.0011357776
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4283666
Pold_max = 1.4287698
den_err = 0.00099581235
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4283123
Pold_max = 1.4287017
den_err = 0.00087376252
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4282648
Pold_max = 1.4286347
den_err = 0.00076731661
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4282229
Pold_max = 1.4285702
den_err = 0.00067444378
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4281856
Pold_max = 1.4285091
den_err = 0.00059336807
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4281521
Pold_max = 1.4284519
den_err = 0.00052254186
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4281220
Pold_max = 1.4283986
den_err = 0.00046061989
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4280946
Pold_max = 1.4283493
den_err = 0.00040643501
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4280697
Pold_max = 1.4283039
den_err = 0.00036084331
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4280468
Pold_max = 1.4282620
den_err = 0.00032309866
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4280258
Pold_max = 1.4282235
den_err = 0.00028971116
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4280064
Pold_max = 1.4281882
den_err = 0.00026012122
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4279885
Pold_max = 1.4281557
den_err = 0.00023384813
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4279718
Pold_max = 1.4281259
den_err = 0.00021047824
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4279563
Pold_max = 1.4280984
den_err = 0.00018965498
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4279419
Pold_max = 1.4280731
den_err = 0.00017107038
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4279284
Pold_max = 1.4280497
den_err = 0.00015445783
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4279158
Pold_max = 1.4280282
den_err = 0.00013958611
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4279041
Pold_max = 1.4280082
den_err = 0.00012625417
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4278931
Pold_max = 1.4279897
den_err = 0.00011428683
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4278828
Pold_max = 1.4279726
den_err = 0.00010353110
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4278731
Pold_max = 1.4279567
den_err = 9.3853060e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4278640
Pold_max = 1.4279419
den_err = 8.5135224e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4278555
Pold_max = 1.4279281
den_err = 7.7274301e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4278475
Pold_max = 1.4279153
den_err = 7.0179278e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4278400
Pold_max = 1.4279034
den_err = 6.3769802e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4278330
Pold_max = 1.4278922
den_err = 5.7974784e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4278264
Pold_max = 1.4278818
den_err = 5.2731214e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4278202
Pold_max = 1.4278720
den_err = 4.7983139e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4278144
Pold_max = 1.4278629
den_err = 4.3680787e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4278089
Pold_max = 1.4278543
den_err = 4.0344473e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4278038
Pold_max = 1.4278463
den_err = 3.7644201e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4277989
Pold_max = 1.4278389
den_err = 3.5115148e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4277944
Pold_max = 1.4278318
den_err = 3.2747897e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4277902
Pold_max = 1.4278253
den_err = 3.0533312e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4277862
Pold_max = 1.4278191
den_err = 2.8462571e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4277825
Pold_max = 1.4278133
den_err = 2.6527194e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4277790
Pold_max = 1.4278079
den_err = 2.4719064e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4277757
Pold_max = 1.4278028
den_err = 2.3030436e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4277726
Pold_max = 1.4277980
den_err = 2.1453938e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4277697
Pold_max = 1.4277936
den_err = 1.9982572e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4277670
Pold_max = 1.4277894
den_err = 1.8609709e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4277644
Pold_max = 1.4277854
den_err = 1.7329080e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4277621
Pold_max = 1.4277817
den_err = 1.6134768e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4277598
Pold_max = 1.4277783
den_err = 1.5021194e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4277577
Pold_max = 1.4277750
den_err = 1.3983105e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4277558
Pold_max = 1.4277720
den_err = 1.3015560e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4277540
Pold_max = 1.4277691
den_err = 1.2113919e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4277522
Pold_max = 1.4277665
den_err = 1.1273824e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4277506
Pold_max = 1.4277640
den_err = 1.0491188e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4277491
Pold_max = 1.4277616
den_err = 9.7621788e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8490000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7130000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.43582
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3080000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.75235
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3380000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.208
actual force: n=  0 MOL[i].f[n]=  0.0345145064067
all forces: n= 

s=  0 force(s,n)=  (0.0345145064067-0j)
s=  1 force(s,n)=  (0.0261060668994-0j)
actual force: n=  1 MOL[i].f[n]=  0.0224609629015
all forces: n= 

s=  0 force(s,n)=  (0.0224609629015-0j)
s=  1 force(s,n)=  (0.0234305292479-0j)
actual force: n=  2 MOL[i].f[n]=  0.0772220141784
all forces: n= 

s=  0 force(s,n)=  (0.0772220141784-0j)
s=  1 force(s,n)=  (0.0778963538055-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0135268940791
all forces: n= 

s=  0 force(s,n)=  (-0.0135268940791-0j)
s=  1 force(s,n)=  (-0.0133907811693-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0592588428509
all forces: n= 

s=  0 force(s,n)=  (-0.0592588428509-0j)
s=  1 force(s,n)=  (-0.0541619236424-0j)
actual force: n=  5 MOL[i].f[n]=  0.0191745770858
all forces: n= 

s=  0 force(s,n)=  (0.0191745770858-0j)
s=  1 force(s,n)=  (0.0229581222773-0j)
actual force: n=  6 MOL[i].f[n]=  0.0416282506515
all forces: n= 

s=  0 force(s,n)=  (0.0416282506515-0j)
s=  1 force(s,n)=  (0.0102889923673-0j)
actual force: n=  7 MOL[i].f[n]=  0.020521540213
all forces: n= 

s=  0 force(s,n)=  (0.020521540213-0j)
s=  1 force(s,n)=  (-0.000961201349009-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0210555641304
all forces: n= 

s=  0 force(s,n)=  (-0.0210555641304-0j)
s=  1 force(s,n)=  (-0.0130697681578-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0672318370302
all forces: n= 

s=  0 force(s,n)=  (-0.0672318370302-0j)
s=  1 force(s,n)=  (-0.0627498941359-0j)
actual force: n=  10 MOL[i].f[n]=  -0.00902614943981
all forces: n= 

s=  0 force(s,n)=  (-0.00902614943981-0j)
s=  1 force(s,n)=  (-0.0121628948074-0j)
actual force: n=  11 MOL[i].f[n]=  0.0723153315256
all forces: n= 

s=  0 force(s,n)=  (0.0723153315256-0j)
s=  1 force(s,n)=  (0.0648949353676-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0966846239892
all forces: n= 

s=  0 force(s,n)=  (-0.0966846239892-0j)
s=  1 force(s,n)=  (-0.0982478757297-0j)
actual force: n=  13 MOL[i].f[n]=  0.00321798600639
all forces: n= 

s=  0 force(s,n)=  (0.00321798600639-0j)
s=  1 force(s,n)=  (0.000968321526596-0j)
actual force: n=  14 MOL[i].f[n]=  0.0325874966812
all forces: n= 

s=  0 force(s,n)=  (0.0325874966812-0j)
s=  1 force(s,n)=  (0.0349719882168-0j)
actual force: n=  15 MOL[i].f[n]=  0.102604872707
all forces: n= 

s=  0 force(s,n)=  (0.102604872707-0j)
s=  1 force(s,n)=  (0.103764087468-0j)
actual force: n=  16 MOL[i].f[n]=  0.00463769488052
all forces: n= 

s=  0 force(s,n)=  (0.00463769488052-0j)
s=  1 force(s,n)=  (0.00533201496266-0j)
actual force: n=  17 MOL[i].f[n]=  -0.019950674501
all forces: n= 

s=  0 force(s,n)=  (-0.019950674501-0j)
s=  1 force(s,n)=  (-0.0248118744237-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0658637478674
all forces: n= 

s=  0 force(s,n)=  (-0.0658637478674-0j)
s=  1 force(s,n)=  (-0.0664125933391-0j)
actual force: n=  19 MOL[i].f[n]=  0.00501426740165
all forces: n= 

s=  0 force(s,n)=  (0.00501426740165-0j)
s=  1 force(s,n)=  (0.00344041265188-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0698698394373
all forces: n= 

s=  0 force(s,n)=  (-0.0698698394373-0j)
s=  1 force(s,n)=  (-0.0658049385091-0j)
actual force: n=  21 MOL[i].f[n]=  0.00376424220953
all forces: n= 

s=  0 force(s,n)=  (0.00376424220953-0j)
s=  1 force(s,n)=  (0.00152160551282-0j)
actual force: n=  22 MOL[i].f[n]=  -0.00691613468283
all forces: n= 

s=  0 force(s,n)=  (-0.00691613468283-0j)
s=  1 force(s,n)=  (-0.00763194363071-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0438866756947
all forces: n= 

s=  0 force(s,n)=  (-0.0438866756947-0j)
s=  1 force(s,n)=  (-0.042950255776-0j)
actual force: n=  24 MOL[i].f[n]=  0.0639999962615
all forces: n= 

s=  0 force(s,n)=  (0.0639999962615-0j)
s=  1 force(s,n)=  (0.0649514093592-0j)
actual force: n=  25 MOL[i].f[n]=  0.013481872183
all forces: n= 

s=  0 force(s,n)=  (0.013481872183-0j)
s=  1 force(s,n)=  (0.0154310667943-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0256288119856
all forces: n= 

s=  0 force(s,n)=  (-0.0256288119856-0j)
s=  1 force(s,n)=  (-0.0257944734642-0j)
actual force: n=  27 MOL[i].f[n]=  0.0161797363526
all forces: n= 

s=  0 force(s,n)=  (0.0161797363526-0j)
s=  1 force(s,n)=  (0.0161832667294-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00259839016281
all forces: n= 

s=  0 force(s,n)=  (-0.00259839016281-0j)
s=  1 force(s,n)=  (-0.00300427373318-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0334765160534
all forces: n= 

s=  0 force(s,n)=  (-0.0334765160534-0j)
s=  1 force(s,n)=  (-0.0331636285342-0j)
actual force: n=  30 MOL[i].f[n]=  0.00720339659286
all forces: n= 

s=  0 force(s,n)=  (0.00720339659286-0j)
s=  1 force(s,n)=  (0.00665065268553-0j)
actual force: n=  31 MOL[i].f[n]=  0.0015192177177
all forces: n= 

s=  0 force(s,n)=  (0.0015192177177-0j)
s=  1 force(s,n)=  (0.00190700976079-0j)
actual force: n=  32 MOL[i].f[n]=  0.0135248456644
all forces: n= 

s=  0 force(s,n)=  (0.0135248456644-0j)
s=  1 force(s,n)=  (0.0131522368454-0j)
actual force: n=  33 MOL[i].f[n]=  -0.00982451082659
all forces: n= 

s=  0 force(s,n)=  (-0.00982451082659-0j)
s=  1 force(s,n)=  (0.105607208808-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0542336417049
all forces: n= 

s=  0 force(s,n)=  (-0.0542336417049-0j)
s=  1 force(s,n)=  (-0.0194487766381-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0272399519636
all forces: n= 

s=  0 force(s,n)=  (-0.0272399519636-0j)
s=  1 force(s,n)=  (0.0688522975187-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0289469304084
all forces: n= 

s=  0 force(s,n)=  (-0.0289469304084-0j)
s=  1 force(s,n)=  (-0.0443412193927-0j)
actual force: n=  37 MOL[i].f[n]=  0.0571236428916
all forces: n= 

s=  0 force(s,n)=  (0.0571236428916-0j)
s=  1 force(s,n)=  (0.0524767752939-0j)
actual force: n=  38 MOL[i].f[n]=  0.00520545641722
all forces: n= 

s=  0 force(s,n)=  (0.00520545641722-0j)
s=  1 force(s,n)=  (0.00431209882827-0j)
actual force: n=  39 MOL[i].f[n]=  -0.111877971932
all forces: n= 

s=  0 force(s,n)=  (-0.111877971932-0j)
s=  1 force(s,n)=  (-0.222942495625-0j)
actual force: n=  40 MOL[i].f[n]=  0.139228567223
all forces: n= 

s=  0 force(s,n)=  (0.139228567223-0j)
s=  1 force(s,n)=  (0.110909061638-0j)
actual force: n=  41 MOL[i].f[n]=  0.0565243781503
all forces: n= 

s=  0 force(s,n)=  (0.0565243781503-0j)
s=  1 force(s,n)=  (-0.0404298051801-0j)
actual force: n=  42 MOL[i].f[n]=  0.074069138537
all forces: n= 

s=  0 force(s,n)=  (0.074069138537-0j)
s=  1 force(s,n)=  (0.088205342696-0j)
actual force: n=  43 MOL[i].f[n]=  -0.145493731919
all forces: n= 

s=  0 force(s,n)=  (-0.145493731919-0j)
s=  1 force(s,n)=  (-0.141168108188-0j)
actual force: n=  44 MOL[i].f[n]=  -0.000845515309833
all forces: n= 

s=  0 force(s,n)=  (-0.000845515309833-0j)
s=  1 force(s,n)=  (0.0051204042898-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0216583002292
all forces: n= 

s=  0 force(s,n)=  (-0.0216583002292-0j)
s=  1 force(s,n)=  (0.0373435851265-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0165088670055
all forces: n= 

s=  0 force(s,n)=  (-0.0165088670055-0j)
s=  1 force(s,n)=  (0.00448414568167-0j)
actual force: n=  47 MOL[i].f[n]=  -0.184276895535
all forces: n= 

s=  0 force(s,n)=  (-0.184276895535-0j)
s=  1 force(s,n)=  (-0.146286905476-0j)
actual force: n=  48 MOL[i].f[n]=  0.0136152679743
all forces: n= 

s=  0 force(s,n)=  (0.0136152679743-0j)
s=  1 force(s,n)=  (0.0240527385424-0j)
actual force: n=  49 MOL[i].f[n]=  0.0371454452499
all forces: n= 

s=  0 force(s,n)=  (0.0371454452499-0j)
s=  1 force(s,n)=  (0.0396614568228-0j)
actual force: n=  50 MOL[i].f[n]=  0.217125864966
all forces: n= 

s=  0 force(s,n)=  (0.217125864966-0j)
s=  1 force(s,n)=  (0.134414650853-0j)
actual force: n=  51 MOL[i].f[n]=  0.0910415761607
all forces: n= 

s=  0 force(s,n)=  (0.0910415761607-0j)
s=  1 force(s,n)=  (0.130412308224-0j)
actual force: n=  52 MOL[i].f[n]=  0.0548799051567
all forces: n= 

s=  0 force(s,n)=  (0.0548799051567-0j)
s=  1 force(s,n)=  (0.035508686318-0j)
actual force: n=  53 MOL[i].f[n]=  0.119887139428
all forces: n= 

s=  0 force(s,n)=  (0.119887139428-0j)
s=  1 force(s,n)=  (0.0440523104651-0j)
actual force: n=  54 MOL[i].f[n]=  0.0609252007763
all forces: n= 

s=  0 force(s,n)=  (0.0609252007763-0j)
s=  1 force(s,n)=  (0.0252409820569-0j)
actual force: n=  55 MOL[i].f[n]=  -0.044213630946
all forces: n= 

s=  0 force(s,n)=  (-0.044213630946-0j)
s=  1 force(s,n)=  (-0.0345919227401-0j)
actual force: n=  56 MOL[i].f[n]=  -0.233072115512
all forces: n= 

s=  0 force(s,n)=  (-0.233072115512-0j)
s=  1 force(s,n)=  (-0.173669131496-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0315950175025
all forces: n= 

s=  0 force(s,n)=  (-0.0315950175025-0j)
s=  1 force(s,n)=  (-0.0293757809664-0j)
actual force: n=  58 MOL[i].f[n]=  0.00359629821493
all forces: n= 

s=  0 force(s,n)=  (0.00359629821493-0j)
s=  1 force(s,n)=  (-0.00615178343936-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0258790721627
all forces: n= 

s=  0 force(s,n)=  (-0.0258790721627-0j)
s=  1 force(s,n)=  (-0.026028834557-0j)
actual force: n=  60 MOL[i].f[n]=  0.00825276270014
all forces: n= 

s=  0 force(s,n)=  (0.00825276270014-0j)
s=  1 force(s,n)=  (-0.0145635754121-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0351476953658
all forces: n= 

s=  0 force(s,n)=  (-0.0351476953658-0j)
s=  1 force(s,n)=  (-0.0138709089099-0j)
actual force: n=  62 MOL[i].f[n]=  0.0291708595113
all forces: n= 

s=  0 force(s,n)=  (0.0291708595113-0j)
s=  1 force(s,n)=  (0.0932356210126-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0521107593449
all forces: n= 

s=  0 force(s,n)=  (-0.0521107593449-0j)
s=  1 force(s,n)=  (-0.0507013007763-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0234252695512
all forces: n= 

s=  0 force(s,n)=  (-0.0234252695512-0j)
s=  1 force(s,n)=  (-0.0169603545892-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0298827423059
all forces: n= 

s=  0 force(s,n)=  (-0.0298827423059-0j)
s=  1 force(s,n)=  (-0.0303217754772-0j)
actual force: n=  66 MOL[i].f[n]=  -0.00811786708707
all forces: n= 

s=  0 force(s,n)=  (-0.00811786708707-0j)
s=  1 force(s,n)=  (-0.0267145794612-0j)
actual force: n=  67 MOL[i].f[n]=  0.0178575561286
all forces: n= 

s=  0 force(s,n)=  (0.0178575561286-0j)
s=  1 force(s,n)=  (0.0074311554966-0j)
actual force: n=  68 MOL[i].f[n]=  0.0638500854735
all forces: n= 

s=  0 force(s,n)=  (0.0638500854735-0j)
s=  1 force(s,n)=  (0.047179777796-0j)
actual force: n=  69 MOL[i].f[n]=  0.0116515163981
all forces: n= 

s=  0 force(s,n)=  (0.0116515163981-0j)
s=  1 force(s,n)=  (0.0109160480234-0j)
actual force: n=  70 MOL[i].f[n]=  0.0035782177558
all forces: n= 

s=  0 force(s,n)=  (0.0035782177558-0j)
s=  1 force(s,n)=  (0.00307035313465-0j)
actual force: n=  71 MOL[i].f[n]=  0.0214827788334
all forces: n= 

s=  0 force(s,n)=  (0.0214827788334-0j)
s=  1 force(s,n)=  (0.0208829165004-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00990812582587
all forces: n= 

s=  0 force(s,n)=  (-0.00990812582587-0j)
s=  1 force(s,n)=  (-0.00890808961564-0j)
actual force: n=  73 MOL[i].f[n]=  0.00909357124992
all forces: n= 

s=  0 force(s,n)=  (0.00909357124992-0j)
s=  1 force(s,n)=  (0.00237728956495-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0180053432255
all forces: n= 

s=  0 force(s,n)=  (-0.0180053432255-0j)
s=  1 force(s,n)=  (-0.0158626822899-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0121038776056
all forces: n= 

s=  0 force(s,n)=  (-0.0121038776056-0j)
s=  1 force(s,n)=  (-0.0128961088758-0j)
actual force: n=  76 MOL[i].f[n]=  0.0034656084551
all forces: n= 

s=  0 force(s,n)=  (0.0034656084551-0j)
s=  1 force(s,n)=  (0.00368581277304-0j)
actual force: n=  77 MOL[i].f[n]=  0.00499888990146
all forces: n= 

s=  0 force(s,n)=  (0.00499888990146-0j)
s=  1 force(s,n)=  (0.00627035956418-0j)
half  4.69851368394 10.2487353037 -0.0135268940791 -113.559674891
end  4.69851368394 10.1134663629 -0.0135268940791 0.209645666252
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.69851368394 10.1134663629 -0.0135268940791
n= 0 D(0,1,n)=  4.10309021062
n= 1 D(0,1,n)=  1.32220712165
n= 2 D(0,1,n)=  -5.8996570426
n= 3 D(0,1,n)=  -2.25397430936
n= 4 D(0,1,n)=  -0.107059271675
n= 5 D(0,1,n)=  3.77381229865
n= 6 D(0,1,n)=  2.56343297332
n= 7 D(0,1,n)=  -8.06595486985
n= 8 D(0,1,n)=  -5.54789452572
n= 9 D(0,1,n)=  6.98385250237
n= 10 D(0,1,n)=  11.2970726434
n= 11 D(0,1,n)=  9.22768212083
n= 12 D(0,1,n)=  -1.81939040729
n= 13 D(0,1,n)=  -8.99179417676
n= 14 D(0,1,n)=  -11.7543080034
n= 15 D(0,1,n)=  -5.72589647763
n= 16 D(0,1,n)=  3.66305574221
n= 17 D(0,1,n)=  7.19768047464
n= 18 D(0,1,n)=  -2.69774650026
n= 19 D(0,1,n)=  -0.943698425977
n= 20 D(0,1,n)=  -0.694375094029
n= 21 D(0,1,n)=  -0.0633392345143
n= 22 D(0,1,n)=  1.29879399326
n= 23 D(0,1,n)=  2.87280996461
n= 24 D(0,1,n)=  1.66280635973
n= 25 D(0,1,n)=  1.84457953815
n= 26 D(0,1,n)=  0.449564389977
n= 27 D(0,1,n)=  0.219059676958
n= 28 D(0,1,n)=  -0.853888928766
n= 29 D(0,1,n)=  -0.50566951235
n= 30 D(0,1,n)=  -2.11394544514
n= 31 D(0,1,n)=  -2.08087456132
n= 32 D(0,1,n)=  2.317176583
n= 33 D(0,1,n)=  -7.22834836324
n= 34 D(0,1,n)=  11.6978863702
n= 35 D(0,1,n)=  -9.9541854866
n= 36 D(0,1,n)=  1.1316574175
n= 37 D(0,1,n)=  -8.42532705725
n= 38 D(0,1,n)=  1.24874410747
n= 39 D(0,1,n)=  -0.863130732562
n= 40 D(0,1,n)=  -2.45029109136
n= 41 D(0,1,n)=  8.72095945041
n= 42 D(0,1,n)=  -0.332674012867
n= 43 D(0,1,n)=  -1.03661558116
n= 44 D(0,1,n)=  0.146127870644
n= 45 D(0,1,n)=  2.34008860082
n= 46 D(0,1,n)=  -0.468663122105
n= 47 D(0,1,n)=  2.62342162774
n= 48 D(0,1,n)=  5.33904959234
n= 49 D(0,1,n)=  4.28933593784
n= 50 D(0,1,n)=  -5.28238624544
n= 51 D(0,1,n)=  -0.881583671728
n= 52 D(0,1,n)=  0.764531447097
n= 53 D(0,1,n)=  -1.24212261334
n= 54 D(0,1,n)=  -12.1762320417
n= 55 D(0,1,n)=  1.48392047184
n= 56 D(0,1,n)=  -7.27705515022
n= 57 D(0,1,n)=  3.12080921547
n= 58 D(0,1,n)=  -0.777246851188
n= 59 D(0,1,n)=  -3.1820165078
n= 60 D(0,1,n)=  1.30079976478
n= 61 D(0,1,n)=  0.120275394271
n= 62 D(0,1,n)=  3.83601180708
n= 63 D(0,1,n)=  0.433684312735
n= 64 D(0,1,n)=  0.0598492022208
n= 65 D(0,1,n)=  0.148579033554
n= 66 D(0,1,n)=  18.9366591241
n= 67 D(0,1,n)=  -1.38062757881
n= 68 D(0,1,n)=  13.0492667291
n= 69 D(0,1,n)=  -11.7512511401
n= 70 D(0,1,n)=  -2.22286409424
n= 71 D(0,1,n)=  -3.96820119198
n= 72 D(0,1,n)=  -0.122569954009
n= 73 D(0,1,n)=  0.0717187443657
n= 74 D(0,1,n)=  -0.411619543776
n= 75 D(0,1,n)=  -0.104907460259
n= 76 D(0,1,n)=  -0.108320996076
n= 77 D(0,1,n)=  0.107654459456
v=  [-4.0086799527361991e-06, -0.00011129153990215363, -0.00036270553816070849, 0.00045574312633673322, 0.00066963349295370421, -6.1221040224247194e-05, -0.00045797176368365272, -0.00063811046504341816, 0.00018046036013460076, 0.00031488318103420891, 0.00037765271036806507, 0.00043545846216069465, 0.00061042190219333056, -0.00073916756046172477, -0.00013795282817453088, -0.00073318864925798859, 0.00032334853973600529, 0.0002325948089658499, -0.0029161775660567495, -0.0010027774434478293, -0.0011539213721386465, 0.00010144871043414732, 0.00027436852600166365, -0.0016809166123608094, -0.0016057721282878553, -0.00045474339459545627, -0.0023046509678184344, -4.029799677778392e-05, -0.0023704272633577965, 0.0017698291924319806, 0.0019145702704599509, 0.00090289083060324791, 0.00081087895001570251, -0.0003664314339126169, -0.00030704955557300302, -0.00061329134502301035, 0.0010911701866355109, 0.001429818447119795, 0.0029328605997427427, -8.3215975968746163e-05, 6.926976329053736e-05, 1.6359923264154965e-05, -0.00018032194970849584, -0.00018497743193282175, -0.0028122800920783687, 0.00058742739161130194, 0.00079063848319244458, 0.00030272782047761302, -1.9500879542871125e-05, -0.00018065187463521808, 0.00069244829245641523, -2.3154486377669113e-05, -0.00069353530573667687, 0.00011311778967255107, -0.00010203715763602866, 0.00093940001472482429, -0.00099888568243623179, 0.0017867480289556978, 0.0012552158798653412, 0.0039200133092788612, -0.00012715184933027082, 0.00084965346684349487, 9.895037620615601e-05, 3.434439650169722e-05, -0.0030531867540963126, -0.0015313420121733897, 3.4206539086406304e-05, -0.00097329984309784724, 0.00013185454662391374, -0.00097285836949920874, 0.0021474067822665876, 0.00027416174864111306, -0.00013064771851527507, 0.00097932954472768887, -0.0003118502575267075, 0.0007831317622603609, -0.003938360282824324, 0.00091275546840194669]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999745
Pold_max = 1.9999758
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9999758
den_err = 1.9998858
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999894
Pold_max = 1.9999745
den_err = 1.9999099
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999889
Pold_max = 1.9999894
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999966
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999889
Pold_max = 1.9999889
den_err = 1.9999966
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999654
Pold_max = 1.9999998
den_err = 0.39999932
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998678
Pold_max = 1.7361022
den_err = 0.31999158
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.5767278
Pold_max = 1.7739097
den_err = 0.25597212
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5456414
Pold_max = 1.5858054
den_err = 0.15432629
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5147364
Pold_max = 1.4899573
den_err = 0.12679680
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4922461
Pold_max = 1.4105646
den_err = 0.10295106
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4762415
Pold_max = 1.3444188
den_err = 0.083135639
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4648787
Pold_max = 1.3628712
den_err = 0.066928777
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4567733
Pold_max = 1.3789181
den_err = 0.053782204
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4509501
Pold_max = 1.3905443
den_err = 0.043166646
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4467340
Pold_max = 1.3989797
den_err = 0.034617550
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4436583
Pold_max = 1.4079105
den_err = 0.027743704
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4413985
Pold_max = 1.4156752
den_err = 0.022255291
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4397268
Pold_max = 1.4212718
den_err = 0.017863467
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4384824
Pold_max = 1.4252972
den_err = 0.014336106
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4375503
Pold_max = 1.4281831
den_err = 0.011503690
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4368479
Pold_max = 1.4302430
den_err = 0.0092296887
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4363154
Pold_max = 1.4317044
den_err = 0.0074894314
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4359091
Pold_max = 1.4327331
den_err = 0.0060880096
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4355972
Pold_max = 1.4334496
den_err = 0.0049536790
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4353559
Pold_max = 1.4339415
den_err = 0.0040350744
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4351680
Pold_max = 1.4342726
den_err = 0.0032907199
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4350204
Pold_max = 1.4344893
den_err = 0.0026871401
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4349035
Pold_max = 1.4346250
den_err = 0.0021973242
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4348099
Pold_max = 1.4347041
den_err = 0.0017994799
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4347343
Pold_max = 1.4347440
den_err = 0.0014760250
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4346726
Pold_max = 1.4347572
den_err = 0.0012852484
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4346216
Pold_max = 1.4347526
den_err = 0.0011268304
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4345790
Pold_max = 1.4347366
den_err = 0.00098858938
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4345429
Pold_max = 1.4347136
den_err = 0.00086796733
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4345121
Pold_max = 1.4346867
den_err = 0.00076270091
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4344854
Pold_max = 1.4346579
den_err = 0.00067080002
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4344620
Pold_max = 1.4346288
den_err = 0.00059052305
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4344412
Pold_max = 1.4346001
den_err = 0.00052035120
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4344227
Pold_max = 1.4345725
den_err = 0.00045896347
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4344060
Pold_max = 1.4345462
den_err = 0.00040521301
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4343909
Pold_max = 1.4345215
den_err = 0.00035810541
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4343770
Pold_max = 1.4344984
den_err = 0.00032003729
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4343642
Pold_max = 1.4344769
den_err = 0.00028653907
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4343523
Pold_max = 1.4344569
den_err = 0.00025688583
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4343413
Pold_max = 1.4344384
den_err = 0.00023058893
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4343310
Pold_max = 1.4344212
den_err = 0.00020722786
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4343214
Pold_max = 1.4344052
den_err = 0.00018644009
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4343124
Pold_max = 1.4343904
den_err = 0.00016791253
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4343039
Pold_max = 1.4343766
den_err = 0.00015137421
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4342958
Pold_max = 1.4343637
den_err = 0.00013659012
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4342883
Pold_max = 1.4343518
den_err = 0.00012335605
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4342811
Pold_max = 1.4343406
den_err = 0.00011149412
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4342744
Pold_max = 1.4343301
den_err = 0.00010084904
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4342680
Pold_max = 1.4343203
den_err = 9.1285011e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4342619
Pold_max = 1.4343111
den_err = 8.2682937e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4342562
Pold_max = 1.4343025
den_err = 7.4938211e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4342508
Pold_max = 1.4342944
den_err = 6.7958739e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4342457
Pold_max = 1.4342867
den_err = 6.1663285e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4342408
Pold_max = 1.4342796
den_err = 5.5980052e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4342362
Pold_max = 1.4342728
den_err = 5.0845468e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4342319
Pold_max = 1.4342664
den_err = 4.6203144e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4342278
Pold_max = 1.4342603
den_err = 4.2002978e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4342239
Pold_max = 1.4342547
den_err = 3.8200382e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4342202
Pold_max = 1.4342493
den_err = 3.4755616e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4342167
Pold_max = 1.4342442
den_err = 3.2018400e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4342134
Pold_max = 1.4342394
den_err = 2.9876587e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4342103
Pold_max = 1.4342349
den_err = 2.7870670e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4342074
Pold_max = 1.4342306
den_err = 2.5993123e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4342047
Pold_max = 1.4342265
den_err = 2.4236657e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4342021
Pold_max = 1.4342227
den_err = 2.2594246e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4341996
Pold_max = 1.4342191
den_err = 2.1059147e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4341973
Pold_max = 1.4342157
den_err = 1.9624909e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4341951
Pold_max = 1.4342125
den_err = 1.8285384e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4341930
Pold_max = 1.4342094
den_err = 1.7034723e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4341911
Pold_max = 1.4342066
den_err = 1.5867380e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4341893
Pold_max = 1.4342039
den_err = 1.4778099e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4341876
Pold_max = 1.4342013
den_err = 1.3761916e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4341860
Pold_max = 1.4341989
den_err = 1.2814143e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4341845
Pold_max = 1.4341966
den_err = 1.1930364e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4341830
Pold_max = 1.4341945
den_err = 1.1106420e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4341817
Pold_max = 1.4341925
den_err = 1.0338399e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4341804
Pold_max = 1.4341906
den_err = 9.6226283e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7860000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7130000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.53483
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3220000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.85508
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3390000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.16
actual force: n=  0 MOL[i].f[n]=  0.00355871739667
all forces: n= 

s=  0 force(s,n)=  (0.00355871739667-0j)
s=  1 force(s,n)=  (-0.00606349274085-0j)
actual force: n=  1 MOL[i].f[n]=  0.0283266199063
all forces: n= 

s=  0 force(s,n)=  (0.0283266199063-0j)
s=  1 force(s,n)=  (0.0272073626305-0j)
actual force: n=  2 MOL[i].f[n]=  0.0826639965544
all forces: n= 

s=  0 force(s,n)=  (0.0826639965544-0j)
s=  1 force(s,n)=  (0.0825178935934-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0357560332906
all forces: n= 

s=  0 force(s,n)=  (-0.0357560332906-0j)
s=  1 force(s,n)=  (-0.0348289019681-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0841740102555
all forces: n= 

s=  0 force(s,n)=  (-0.0841740102555-0j)
s=  1 force(s,n)=  (-0.0775807021305-0j)
actual force: n=  5 MOL[i].f[n]=  -0.00292348010192
all forces: n= 

s=  0 force(s,n)=  (-0.00292348010192-0j)
s=  1 force(s,n)=  (0.000377418388115-0j)
actual force: n=  6 MOL[i].f[n]=  0.0691961634406
all forces: n= 

s=  0 force(s,n)=  (0.0691961634406-0j)
s=  1 force(s,n)=  (0.036297498127-0j)
actual force: n=  7 MOL[i].f[n]=  0.0450357172514
all forces: n= 

s=  0 force(s,n)=  (0.0450357172514-0j)
s=  1 force(s,n)=  (0.0211092791912-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0203609935425
all forces: n= 

s=  0 force(s,n)=  (-0.0203609935425-0j)
s=  1 force(s,n)=  (-0.0139435192226-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0761702930002
all forces: n= 

s=  0 force(s,n)=  (-0.0761702930002-0j)
s=  1 force(s,n)=  (-0.0702869999682-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0302414238918
all forces: n= 

s=  0 force(s,n)=  (-0.0302414238918-0j)
s=  1 force(s,n)=  (-0.032160770067-0j)
actual force: n=  11 MOL[i].f[n]=  0.0501458559804
all forces: n= 

s=  0 force(s,n)=  (0.0501458559804-0j)
s=  1 force(s,n)=  (0.0439249255709-0j)
actual force: n=  12 MOL[i].f[n]=  -0.107516257246
all forces: n= 

s=  0 force(s,n)=  (-0.107516257246-0j)
s=  1 force(s,n)=  (-0.109447539526-0j)
actual force: n=  13 MOL[i].f[n]=  0.000270877213285
all forces: n= 

s=  0 force(s,n)=  (0.000270877213285-0j)
s=  1 force(s,n)=  (-0.00210359128018-0j)
actual force: n=  14 MOL[i].f[n]=  0.0390775425192
all forces: n= 

s=  0 force(s,n)=  (0.0390775425192-0j)
s=  1 force(s,n)=  (0.0412706318958-0j)
actual force: n=  15 MOL[i].f[n]=  0.112420403062
all forces: n= 

s=  0 force(s,n)=  (0.112420403062-0j)
s=  1 force(s,n)=  (0.114230190983-0j)
actual force: n=  16 MOL[i].f[n]=  -0.006955135994
all forces: n= 

s=  0 force(s,n)=  (-0.006955135994-0j)
s=  1 force(s,n)=  (-0.0049090607847-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0435159169064
all forces: n= 

s=  0 force(s,n)=  (-0.0435159169064-0j)
s=  1 force(s,n)=  (-0.0470242479478-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0327545469019
all forces: n= 

s=  0 force(s,n)=  (-0.0327545469019-0j)
s=  1 force(s,n)=  (-0.0338341289148-0j)
actual force: n=  19 MOL[i].f[n]=  0.0116930796656
all forces: n= 

s=  0 force(s,n)=  (0.0116930796656-0j)
s=  1 force(s,n)=  (0.0102573802213-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0586820381035
all forces: n= 

s=  0 force(s,n)=  (-0.0586820381035-0j)
s=  1 force(s,n)=  (-0.0547553963149-0j)
actual force: n=  21 MOL[i].f[n]=  0.00731240569684
all forces: n= 

s=  0 force(s,n)=  (0.00731240569684-0j)
s=  1 force(s,n)=  (0.00489481199327-0j)
actual force: n=  22 MOL[i].f[n]=  0.00202413662894
all forces: n= 

s=  0 force(s,n)=  (0.00202413662894-0j)
s=  1 force(s,n)=  (0.0012549455276-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0245315856042
all forces: n= 

s=  0 force(s,n)=  (-0.0245315856042-0j)
s=  1 force(s,n)=  (-0.023590754024-0j)
actual force: n=  24 MOL[i].f[n]=  0.0803307277238
all forces: n= 

s=  0 force(s,n)=  (0.0803307277238-0j)
s=  1 force(s,n)=  (0.0812303115362-0j)
actual force: n=  25 MOL[i].f[n]=  0.02241651908
all forces: n= 

s=  0 force(s,n)=  (0.02241651908-0j)
s=  1 force(s,n)=  (0.0246698335778-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0232289328582
all forces: n= 

s=  0 force(s,n)=  (-0.0232289328582-0j)
s=  1 force(s,n)=  (-0.0235590807247-0j)
actual force: n=  27 MOL[i].f[n]=  0.01844374167
all forces: n= 

s=  0 force(s,n)=  (0.01844374167-0j)
s=  1 force(s,n)=  (0.0185581145089-0j)
actual force: n=  28 MOL[i].f[n]=  0.00397465156053
all forces: n= 

s=  0 force(s,n)=  (0.00397465156053-0j)
s=  1 force(s,n)=  (0.00362317736483-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0306435884284
all forces: n= 

s=  0 force(s,n)=  (-0.0306435884284-0j)
s=  1 force(s,n)=  (-0.0303428099453-0j)
actual force: n=  30 MOL[i].f[n]=  -0.00482500113652
all forces: n= 

s=  0 force(s,n)=  (-0.00482500113652-0j)
s=  1 force(s,n)=  (-0.00542484774158-0j)
actual force: n=  31 MOL[i].f[n]=  0.0014928265596
all forces: n= 

s=  0 force(s,n)=  (0.0014928265596-0j)
s=  1 force(s,n)=  (0.00179749455406-0j)
actual force: n=  32 MOL[i].f[n]=  0.0231730226559
all forces: n= 

s=  0 force(s,n)=  (0.0231730226559-0j)
s=  1 force(s,n)=  (0.0229353540536-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0232600855001
all forces: n= 

s=  0 force(s,n)=  (-0.0232600855001-0j)
s=  1 force(s,n)=  (0.0909851807697-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0322437291422
all forces: n= 

s=  0 force(s,n)=  (-0.0322437291422-0j)
s=  1 force(s,n)=  (0.00248524344181-0j)
actual force: n=  35 MOL[i].f[n]=  0.000824380492835
all forces: n= 

s=  0 force(s,n)=  (0.000824380492835-0j)
s=  1 force(s,n)=  (0.0930959005506-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0204387428933
all forces: n= 

s=  0 force(s,n)=  (-0.0204387428933-0j)
s=  1 force(s,n)=  (-0.0352836811295-0j)
actual force: n=  37 MOL[i].f[n]=  0.0384112493383
all forces: n= 

s=  0 force(s,n)=  (0.0384112493383-0j)
s=  1 force(s,n)=  (0.0340877548113-0j)
actual force: n=  38 MOL[i].f[n]=  0.00121266367742
all forces: n= 

s=  0 force(s,n)=  (0.00121266367742-0j)
s=  1 force(s,n)=  (0.000778619909335-0j)
actual force: n=  39 MOL[i].f[n]=  -0.11214628021
all forces: n= 

s=  0 force(s,n)=  (-0.11214628021-0j)
s=  1 force(s,n)=  (-0.221969751845-0j)
actual force: n=  40 MOL[i].f[n]=  0.138737243118
all forces: n= 

s=  0 force(s,n)=  (0.138737243118-0j)
s=  1 force(s,n)=  (0.111062701189-0j)
actual force: n=  41 MOL[i].f[n]=  0.0399089619838
all forces: n= 

s=  0 force(s,n)=  (0.0399089619838-0j)
s=  1 force(s,n)=  (-0.0514058888572-0j)
actual force: n=  42 MOL[i].f[n]=  0.0743052407895
all forces: n= 

s=  0 force(s,n)=  (0.0743052407895-0j)
s=  1 force(s,n)=  (0.0881037305157-0j)
actual force: n=  43 MOL[i].f[n]=  -0.146960547271
all forces: n= 

s=  0 force(s,n)=  (-0.146960547271-0j)
s=  1 force(s,n)=  (-0.143085806289-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00044291501605
all forces: n= 

s=  0 force(s,n)=  (-0.00044291501605-0j)
s=  1 force(s,n)=  (0.00512139035104-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0323980767377
all forces: n= 

s=  0 force(s,n)=  (-0.0323980767377-0j)
s=  1 force(s,n)=  (0.0291901969658-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0240397125349
all forces: n= 

s=  0 force(s,n)=  (-0.0240397125349-0j)
s=  1 force(s,n)=  (-0.00194869747215-0j)
actual force: n=  47 MOL[i].f[n]=  -0.18602379583
all forces: n= 

s=  0 force(s,n)=  (-0.18602379583-0j)
s=  1 force(s,n)=  (-0.148980584473-0j)
actual force: n=  48 MOL[i].f[n]=  0.0285772236905
all forces: n= 

s=  0 force(s,n)=  (0.0285772236905-0j)
s=  1 force(s,n)=  (0.0398035175168-0j)
actual force: n=  49 MOL[i].f[n]=  0.0553115145187
all forces: n= 

s=  0 force(s,n)=  (0.0553115145187-0j)
s=  1 force(s,n)=  (0.0538370035168-0j)
actual force: n=  50 MOL[i].f[n]=  0.264939645082
all forces: n= 

s=  0 force(s,n)=  (0.264939645082-0j)
s=  1 force(s,n)=  (0.178629375649-0j)
actual force: n=  51 MOL[i].f[n]=  0.0892567574667
all forces: n= 

s=  0 force(s,n)=  (0.0892567574667-0j)
s=  1 force(s,n)=  (0.127651763781-0j)
actual force: n=  52 MOL[i].f[n]=  0.0547809398291
all forces: n= 

s=  0 force(s,n)=  (0.0547809398291-0j)
s=  1 force(s,n)=  (0.0346020378149-0j)
actual force: n=  53 MOL[i].f[n]=  0.119009048238
all forces: n= 

s=  0 force(s,n)=  (0.119009048238-0j)
s=  1 force(s,n)=  (0.0446241319679-0j)
actual force: n=  54 MOL[i].f[n]=  0.0581758027008
all forces: n= 

s=  0 force(s,n)=  (0.0581758027008-0j)
s=  1 force(s,n)=  (0.0208205214112-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0479065313606
all forces: n= 

s=  0 force(s,n)=  (-0.0479065313606-0j)
s=  1 force(s,n)=  (-0.0356200665147-0j)
actual force: n=  56 MOL[i].f[n]=  -0.196910984892
all forces: n= 

s=  0 force(s,n)=  (-0.196910984892-0j)
s=  1 force(s,n)=  (-0.13226240995-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0388135892391
all forces: n= 

s=  0 force(s,n)=  (-0.0388135892391-0j)
s=  1 force(s,n)=  (-0.0365772969455-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00840010990566
all forces: n= 

s=  0 force(s,n)=  (-0.00840010990566-0j)
s=  1 force(s,n)=  (-0.0175254240683-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0897874799427
all forces: n= 

s=  0 force(s,n)=  (-0.0897874799427-0j)
s=  1 force(s,n)=  (-0.0894891044859-0j)
actual force: n=  60 MOL[i].f[n]=  -9.92446153536e-05
all forces: n= 

s=  0 force(s,n)=  (-9.92446153536e-05-0j)
s=  1 force(s,n)=  (-0.017641776838-0j)
actual force: n=  61 MOL[i].f[n]=  -0.040208487615
all forces: n= 

s=  0 force(s,n)=  (-0.040208487615-0j)
s=  1 force(s,n)=  (-0.0150815531968-0j)
actual force: n=  62 MOL[i].f[n]=  0.0246872917879
all forces: n= 

s=  0 force(s,n)=  (0.0246872917879-0j)
s=  1 force(s,n)=  (0.0887863843801-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0443498331029
all forces: n= 

s=  0 force(s,n)=  (-0.0443498331029-0j)
s=  1 force(s,n)=  (-0.0431064062768-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0192586452309
all forces: n= 

s=  0 force(s,n)=  (-0.0192586452309-0j)
s=  1 force(s,n)=  (-0.0136236694449-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0244003055372
all forces: n= 

s=  0 force(s,n)=  (-0.0244003055372-0j)
s=  1 force(s,n)=  (-0.0248916682628-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0136308202693
all forces: n= 

s=  0 force(s,n)=  (-0.0136308202693-0j)
s=  1 force(s,n)=  (-0.0374096768932-0j)
actual force: n=  67 MOL[i].f[n]=  0.0213165795368
all forces: n= 

s=  0 force(s,n)=  (0.0213165795368-0j)
s=  1 force(s,n)=  (0.00842805692494-0j)
actual force: n=  68 MOL[i].f[n]=  0.0491782584735
all forces: n= 

s=  0 force(s,n)=  (0.0491782584735-0j)
s=  1 force(s,n)=  (0.0286940401263-0j)
actual force: n=  69 MOL[i].f[n]=  0.0182019425121
all forces: n= 

s=  0 force(s,n)=  (0.0182019425121-0j)
s=  1 force(s,n)=  (0.0173753490232-0j)
actual force: n=  70 MOL[i].f[n]=  0.00242750491096
all forces: n= 

s=  0 force(s,n)=  (0.00242750491096-0j)
s=  1 force(s,n)=  (0.00171802668222-0j)
actual force: n=  71 MOL[i].f[n]=  0.0210943086026
all forces: n= 

s=  0 force(s,n)=  (0.0210943086026-0j)
s=  1 force(s,n)=  (0.0205610915754-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00821190631488
all forces: n= 

s=  0 force(s,n)=  (-0.00821190631488-0j)
s=  1 force(s,n)=  (-0.00715729258338-0j)
actual force: n=  73 MOL[i].f[n]=  0.00824624901163
all forces: n= 

s=  0 force(s,n)=  (0.00824624901163-0j)
s=  1 force(s,n)=  (0.0014943279515-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0127373493196
all forces: n= 

s=  0 force(s,n)=  (-0.0127373493196-0j)
s=  1 force(s,n)=  (-0.0105848962079-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0094084156918
all forces: n= 

s=  0 force(s,n)=  (-0.0094084156918-0j)
s=  1 force(s,n)=  (-0.0101093937617-0j)
actual force: n=  76 MOL[i].f[n]=  0.00592262507281
all forces: n= 

s=  0 force(s,n)=  (0.00592262507281-0j)
s=  1 force(s,n)=  (0.0060047158486-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00172560996544
all forces: n= 

s=  0 force(s,n)=  (-0.00172560996544-0j)
s=  1 force(s,n)=  (-0.000486797595416-0j)
half  4.70762854646 9.97819742208 -0.0357560332906 -113.55853723
end  4.70762854646 9.62063708918 -0.0357560332906 0.208507641321
Hopping probability matrix = 

     0.91193502    0.088064980
     0.23364222     0.76635778
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.70762854646 9.62063708918 -0.0357560332906
n= 0 D(0,1,n)=  0.917657678442
n= 1 D(0,1,n)=  -2.09593295848
n= 2 D(0,1,n)=  0.476156101243
n= 3 D(0,1,n)=  -0.657031752379
n= 4 D(0,1,n)=  4.13779439836
n= 5 D(0,1,n)=  5.78097966112
n= 6 D(0,1,n)=  0.993951742998
n= 7 D(0,1,n)=  -6.78332104994
n= 8 D(0,1,n)=  -5.01157503245
n= 9 D(0,1,n)=  8.0657657368
n= 10 D(0,1,n)=  7.082765075
n= 11 D(0,1,n)=  5.35141752061
n= 12 D(0,1,n)=  -15.7149227233
n= 13 D(0,1,n)=  -7.36965181763
n= 14 D(0,1,n)=  0.258250416108
n= 15 D(0,1,n)=  1.03523561543
n= 16 D(0,1,n)=  1.82808380989
n= 17 D(0,1,n)=  -1.53021544922
n= 18 D(0,1,n)=  3.20504539363
n= 19 D(0,1,n)=  1.42766703465
n= 20 D(0,1,n)=  0.442374694237
n= 21 D(0,1,n)=  -0.463780240836
n= 22 D(0,1,n)=  -0.99040118183
n= 23 D(0,1,n)=  -1.74375921423
n= 24 D(0,1,n)=  1.63666047073
n= 25 D(0,1,n)=  1.58827417907
n= 26 D(0,1,n)=  0.456409081209
n= 27 D(0,1,n)=  0.289796160749
n= 28 D(0,1,n)=  -0.200254576415
n= 29 D(0,1,n)=  -1.07453741725
n= 30 D(0,1,n)=  1.64912548165
n= 31 D(0,1,n)=  1.32993249159
n= 32 D(0,1,n)=  -3.01472242724
n= 33 D(0,1,n)=  -0.963865010664
n= 34 D(0,1,n)=  8.09634118231
n= 35 D(0,1,n)=  -12.5260322586
n= 36 D(0,1,n)=  -0.22200319201
n= 37 D(0,1,n)=  -6.30487985392
n= 38 D(0,1,n)=  0.855465411018
n= 39 D(0,1,n)=  7.51717733357
n= 40 D(0,1,n)=  -0.349494452634
n= 41 D(0,1,n)=  12.0796022823
n= 42 D(0,1,n)=  -0.420128280983
n= 43 D(0,1,n)=  -1.00687565309
n= 44 D(0,1,n)=  0.20205559572
n= 45 D(0,1,n)=  -1.62411395498
n= 46 D(0,1,n)=  0.671970516682
n= 47 D(0,1,n)=  3.56049443311
n= 48 D(0,1,n)=  0.139306418553
n= 49 D(0,1,n)=  3.2512268517
n= 50 D(0,1,n)=  -0.657549617888
n= 51 D(0,1,n)=  -4.56032188841
n= 52 D(0,1,n)=  0.696379333345
n= 53 D(0,1,n)=  -3.3689553588
n= 54 D(0,1,n)=  -19.8155635454
n= 55 D(0,1,n)=  -3.16444362995
n= 56 D(0,1,n)=  -13.7741977979
n= 57 D(0,1,n)=  0.608959796541
n= 58 D(0,1,n)=  -3.17617815049
n= 59 D(0,1,n)=  -1.21183866608
n= 60 D(0,1,n)=  7.23707835052
n= 61 D(0,1,n)=  0.272772772667
n= 62 D(0,1,n)=  -5.35216192177
n= 63 D(0,1,n)=  1.12897555979
n= 64 D(0,1,n)=  0.238973692947
n= 65 D(0,1,n)=  0.340854759438
n= 66 D(0,1,n)=  -0.479969704345
n= 67 D(0,1,n)=  -0.970781570657
n= 68 D(0,1,n)=  15.7076921609
n= 69 D(0,1,n)=  10.8611614384
n= 70 D(0,1,n)=  1.7826854096
n= 71 D(0,1,n)=  3.77814212489
n= 72 D(0,1,n)=  0.066769869442
n= 73 D(0,1,n)=  0.021578349872
n= 74 D(0,1,n)=  -0.0825146154457
n= 75 D(0,1,n)=  -0.430966753934
n= 76 D(0,1,n)=  -0.014230202647
n= 77 D(0,1,n)=  0.0581655348995
v=  [-7.5787036559328956e-07, -8.5415799488188469e-05, -0.00028719380666932236, 0.0004230807812097843, 0.00059274239736314981, -6.3891574600496783e-05, -0.00039476259969753317, -0.00059697133397842691, 0.00016186104312396139, 0.00024530330403341622, 0.00035002783888812909, 0.00048126559186680609, 0.00051220818054255486, -0.00073892012012192424, -0.00010225635787248024, -0.00063049509893325906, 0.00031699517692322519, 0.00019284398188273416, -0.0032727128969647148, -0.00087549752593346728, -0.0017926790974789734, 0.00018104471256067171, 0.00029640138223269733, -0.0019479444853854105, -0.00073136703647287346, -0.00021073815550812881, -0.0025574993826677733, 0.00016046330696417398, -0.0023271629277642797, 0.0014362717790670136, 0.0018620498255276943, 0.00091914034286205747, 0.0010631187787489931, -0.00038465131111947335, -0.00033230641826420044, -0.00061264559884331162, 0.00086869316740976544, 0.001847927344624793, 0.0029460605211705979, -0.00017106137338213323, 0.00017794415030454187, 4.7621045962705935e-05, 0.00062849533274163087, -0.0017846523567191458, -0.0028171012502609099, 0.00055783246548353417, 0.00076867873779263934, 0.00013279919970920012, 6.6037818820464186e-06, -0.00013012603017080763, 0.00093446479510222947, 5.8379586308695277e-05, -0.00064349412950951335, 0.00022182992155780329, -4.8894849304224492e-05, 0.00089563845850239906, -0.0011787595094784283, 0.0013642596359836631, 0.0011637801480920203, 0.0029426708667570985, -0.00012724250709010476, 0.00081292390322436413, 0.00012150167092262933, -0.00044840636382597221, -0.0032628183350428227, -0.0017969408933004314, 2.1755086421621725e-05, -0.00095382761942861796, 0.0001767777974205567, -0.00077472906500450616, 0.0021738303279594112, 0.00050377464240007283, -0.00022003484220629087, 0.0010690904908619017, -0.0004504971167908358, 0.00068072055773218075, -0.0038738921313794935, 0.00089397209393220439]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999792
Pold_max = 1.9999766
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999766
den_err = 1.9998471
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999914
Pold_max = 1.9999792
den_err = 1.9999126
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999953
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999906
Pold_max = 1.9999914
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999906
Pold_max = 1.9999906
den_err = 1.9999956
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999815
Pold_max = 1.9999998
den_err = 0.39999912
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999097
Pold_max = 1.6005385
den_err = 0.31999270
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9498558
Pold_max = 1.4677559
den_err = 0.25598101
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5458876
Pold_max = 1.3976832
den_err = 0.19445238
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5148474
Pold_max = 1.3449327
den_err = 0.13036519
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4932375
Pold_max = 1.3276957
den_err = 0.10467193
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4781299
Pold_max = 1.3568351
den_err = 0.083852436
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4674961
Pold_max = 1.3778605
den_err = 0.067463475
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4599528
Pold_max = 1.3930813
den_err = 0.054362248
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4545620
Pold_max = 1.4041200
den_err = 0.043747759
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4506849
Pold_max = 1.4121269
den_err = 0.035175870
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4478824
Pold_max = 1.4179242
den_err = 0.028266965
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4458490
Pold_max = 1.4221047
den_err = 0.022705156
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4443700
Pold_max = 1.4250979
den_err = 0.018231255
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4432929
Pold_max = 1.4272176
den_err = 0.014634291
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4425084
Pold_max = 1.4301505
den_err = 0.011743354
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4419375
Pold_max = 1.4327790
den_err = 0.0094204007
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4415228
Pold_max = 1.4347249
den_err = 0.0077386334
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4412226
Pold_max = 1.4361674
den_err = 0.0064137841
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4410060
Pold_max = 1.4372385
den_err = 0.0053308449
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4408505
Pold_max = 1.4380353
den_err = 0.0044440739
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4407394
Pold_max = 1.4386294
den_err = 0.0037165094
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4406605
Pold_max = 1.4390737
den_err = 0.0031188293
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4406048
Pold_max = 1.4394068
den_err = 0.0026904003
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4405655
Pold_max = 1.4396575
den_err = 0.0023244903
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4405378
Pold_max = 1.4398470
den_err = 0.0020119917
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4405183
Pold_max = 1.4399907
den_err = 0.0017449806
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4405041
Pold_max = 1.4401001
den_err = 0.0015166287
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4404936
Pold_max = 1.4401837
den_err = 0.0013210919
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4404853
Pold_max = 1.4402478
den_err = 0.0011533945
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4404784
Pold_max = 1.4402970
den_err = 0.0010093150
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4404721
Pold_max = 1.4403346
den_err = 0.00088528167
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4404660
Pold_max = 1.4403634
den_err = 0.00077827745
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4404599
Pold_max = 1.4403851
den_err = 0.00068575657
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4404535
Pold_max = 1.4404013
den_err = 0.00060557193
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4404469
Pold_max = 1.4404130
den_err = 0.00053591263
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4404399
Pold_max = 1.4404211
den_err = 0.00047525071
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4404325
Pold_max = 1.4404263
den_err = 0.00042229590
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4404249
Pold_max = 1.4404290
den_err = 0.00037595754
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4404169
Pold_max = 1.4404297
den_err = 0.00033531237
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4404088
Pold_max = 1.4404287
den_err = 0.00029957769
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4404004
Pold_max = 1.4404264
den_err = 0.00026808874
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4403920
Pold_max = 1.4404229
den_err = 0.00024027983
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4403835
Pold_max = 1.4404184
den_err = 0.00021566858
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4403749
Pold_max = 1.4404131
den_err = 0.00019384273
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4403665
Pold_max = 1.4404072
den_err = 0.00017444913
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4403581
Pold_max = 1.4404007
den_err = 0.00015718457
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4403498
Pold_max = 1.4403939
den_err = 0.00014178803
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4403417
Pold_max = 1.4403867
den_err = 0.00012803429
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4403337
Pold_max = 1.4403793
den_err = 0.00011572852
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4403260
Pold_max = 1.4403718
den_err = 0.00010470173
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4403184
Pold_max = 1.4403642
den_err = 9.4807034e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4403111
Pold_max = 1.4403565
den_err = 8.5916389e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4403041
Pold_max = 1.4403489
den_err = 7.7917930e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4402973
Pold_max = 1.4403414
den_err = 7.0713694e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4402908
Pold_max = 1.4403339
den_err = 6.4217686e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4402845
Pold_max = 1.4403266
den_err = 5.8354253e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4402785
Pold_max = 1.4403194
den_err = 5.3056691e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4402727
Pold_max = 1.4403124
den_err = 4.8266068e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4402672
Pold_max = 1.4403056
den_err = 4.3930211e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4402620
Pold_max = 1.4402991
den_err = 4.0002841e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4402570
Pold_max = 1.4402927
den_err = 3.6442835e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4402523
Pold_max = 1.4402866
den_err = 3.3213586e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4402478
Pold_max = 1.4402806
den_err = 3.0282455e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4402435
Pold_max = 1.4402750
den_err = 2.7620291e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4402395
Pold_max = 1.4402695
den_err = 2.5201024e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4402357
Pold_max = 1.4402643
den_err = 2.3001306e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4402321
Pold_max = 1.4402594
den_err = 2.1000197e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4402287
Pold_max = 1.4402546
den_err = 1.9178894e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4402255
Pold_max = 1.4402501
den_err = 1.7520494e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4402224
Pold_max = 1.4402458
den_err = 1.6009786e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4402196
Pold_max = 1.4402418
den_err = 1.4633064e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4402169
Pold_max = 1.4402379
den_err = 1.3377969e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4402143
Pold_max = 1.4402342
den_err = 1.2233345e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4402120
Pold_max = 1.4402308
den_err = 1.1189115e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4402097
Pold_max = 1.4402275
den_err = 1.0236165e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4402076
Pold_max = 1.4402244
den_err = 9.3662502e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7390000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.6810000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.56776
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3700000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.89143
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3380000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.144
actual force: n=  0 MOL[i].f[n]=  -0.0388409636844
all forces: n= 

s=  0 force(s,n)=  (-0.0388409636844-0j)
s=  1 force(s,n)=  (-0.0492383432064-0j)
actual force: n=  1 MOL[i].f[n]=  0.0305270021673
all forces: n= 

s=  0 force(s,n)=  (0.0305270021673-0j)
s=  1 force(s,n)=  (0.0277866293192-0j)
actual force: n=  2 MOL[i].f[n]=  0.0791638587572
all forces: n= 

s=  0 force(s,n)=  (0.0791638587572-0j)
s=  1 force(s,n)=  (0.0792350991341-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0560989146454
all forces: n= 

s=  0 force(s,n)=  (-0.0560989146454-0j)
s=  1 force(s,n)=  (-0.0526725870437-0j)
actual force: n=  4 MOL[i].f[n]=  -0.108320231078
all forces: n= 

s=  0 force(s,n)=  (-0.108320231078-0j)
s=  1 force(s,n)=  (-0.0986474455597-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0274362873093
all forces: n= 

s=  0 force(s,n)=  (-0.0274362873093-0j)
s=  1 force(s,n)=  (-0.0248596608528-0j)
actual force: n=  6 MOL[i].f[n]=  0.0927710361431
all forces: n= 

s=  0 force(s,n)=  (0.0927710361431-0j)
s=  1 force(s,n)=  (0.0564622508343-0j)
actual force: n=  7 MOL[i].f[n]=  0.068057237906
all forces: n= 

s=  0 force(s,n)=  (0.068057237906-0j)
s=  1 force(s,n)=  (0.0420134496096-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0176394858916
all forces: n= 

s=  0 force(s,n)=  (-0.0176394858916-0j)
s=  1 force(s,n)=  (-0.0109145892128-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0768709504046
all forces: n= 

s=  0 force(s,n)=  (-0.0768709504046-0j)
s=  1 force(s,n)=  (-0.0694606470665-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0482281573014
all forces: n= 

s=  0 force(s,n)=  (-0.0482281573014-0j)
s=  1 force(s,n)=  (-0.0502005995425-0j)
actual force: n=  11 MOL[i].f[n]=  0.0249101502669
all forces: n= 

s=  0 force(s,n)=  (0.0249101502669-0j)
s=  1 force(s,n)=  (0.0177974656378-0j)
actual force: n=  12 MOL[i].f[n]=  -0.114773683353
all forces: n= 

s=  0 force(s,n)=  (-0.114773683353-0j)
s=  1 force(s,n)=  (-0.119694711072-0j)
actual force: n=  13 MOL[i].f[n]=  -0.001303783606
all forces: n= 

s=  0 force(s,n)=  (-0.001303783606-0j)
s=  1 force(s,n)=  (-0.00623250282762-0j)
actual force: n=  14 MOL[i].f[n]=  0.0443498151964
all forces: n= 

s=  0 force(s,n)=  (0.0443498151964-0j)
s=  1 force(s,n)=  (0.0469853923711-0j)
actual force: n=  15 MOL[i].f[n]=  0.116984887396
all forces: n= 

s=  0 force(s,n)=  (0.116984887396-0j)
s=  1 force(s,n)=  (0.120974803588-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0196057225689
all forces: n= 

s=  0 force(s,n)=  (-0.0196057225689-0j)
s=  1 force(s,n)=  (-0.0141437783098-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0620815531019
all forces: n= 

s=  0 force(s,n)=  (-0.0620815531019-0j)
s=  1 force(s,n)=  (-0.0653603757642-0j)
actual force: n=  18 MOL[i].f[n]=  0.0129282374261
all forces: n= 

s=  0 force(s,n)=  (0.0129282374261-0j)
s=  1 force(s,n)=  (0.0116453336571-0j)
actual force: n=  19 MOL[i].f[n]=  0.0205372635084
all forces: n= 

s=  0 force(s,n)=  (0.0205372635084-0j)
s=  1 force(s,n)=  (0.0190749286385-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0415278633117
all forces: n= 

s=  0 force(s,n)=  (-0.0415278633117-0j)
s=  1 force(s,n)=  (-0.0372810396807-0j)
actual force: n=  21 MOL[i].f[n]=  0.0112889127882
all forces: n= 

s=  0 force(s,n)=  (0.0112889127882-0j)
s=  1 force(s,n)=  (0.00883624483978-0j)
actual force: n=  22 MOL[i].f[n]=  0.0129901819595
all forces: n= 

s=  0 force(s,n)=  (0.0129901819595-0j)
s=  1 force(s,n)=  (0.0120508673965-0j)
actual force: n=  23 MOL[i].f[n]=  -0.00106211343075
all forces: n= 

s=  0 force(s,n)=  (-0.00106211343075-0j)
s=  1 force(s,n)=  (5.93792803387e-05-0j)
actual force: n=  24 MOL[i].f[n]=  0.0874467899128
all forces: n= 

s=  0 force(s,n)=  (0.0874467899128-0j)
s=  1 force(s,n)=  (0.0881663319922-0j)
actual force: n=  25 MOL[i].f[n]=  0.0268391624257
all forces: n= 

s=  0 force(s,n)=  (0.0268391624257-0j)
s=  1 force(s,n)=  (0.0292595129762-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0188285362614
all forces: n= 

s=  0 force(s,n)=  (-0.0188285362614-0j)
s=  1 force(s,n)=  (-0.0192506426418-0j)
actual force: n=  27 MOL[i].f[n]=  0.0208654497377
all forces: n= 

s=  0 force(s,n)=  (0.0208654497377-0j)
s=  1 force(s,n)=  (0.021154138226-0j)
actual force: n=  28 MOL[i].f[n]=  0.0121639555653
all forces: n= 

s=  0 force(s,n)=  (0.0121639555653-0j)
s=  1 force(s,n)=  (0.0115928215635-0j)
actual force: n=  29 MOL[i].f[n]=  -0.026623070492
all forces: n= 

s=  0 force(s,n)=  (-0.026623070492-0j)
s=  1 force(s,n)=  (-0.0261682257902-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0146300785967
all forces: n= 

s=  0 force(s,n)=  (-0.0146300785967-0j)
s=  1 force(s,n)=  (-0.0152680554845-0j)
actual force: n=  31 MOL[i].f[n]=  0.00108392235038
all forces: n= 

s=  0 force(s,n)=  (0.00108392235038-0j)
s=  1 force(s,n)=  (0.00147012281496-0j)
actual force: n=  32 MOL[i].f[n]=  0.0292910317315
all forces: n= 

s=  0 force(s,n)=  (0.0292910317315-0j)
s=  1 force(s,n)=  (0.0289317936974-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0383052020405
all forces: n= 

s=  0 force(s,n)=  (-0.0383052020405-0j)
s=  1 force(s,n)=  (0.0748145193227-0j)
actual force: n=  34 MOL[i].f[n]=  -0.00151592394147
all forces: n= 

s=  0 force(s,n)=  (-0.00151592394147-0j)
s=  1 force(s,n)=  (0.0327094069206-0j)
actual force: n=  35 MOL[i].f[n]=  0.0300130599045
all forces: n= 

s=  0 force(s,n)=  (0.0300130599045-0j)
s=  1 force(s,n)=  (0.116706066069-0j)
actual force: n=  36 MOL[i].f[n]=  -0.00897743938183
all forces: n= 

s=  0 force(s,n)=  (-0.00897743938183-0j)
s=  1 force(s,n)=  (-0.0233336463691-0j)
actual force: n=  37 MOL[i].f[n]=  0.0101185437662
all forces: n= 

s=  0 force(s,n)=  (0.0101185437662-0j)
s=  1 force(s,n)=  (0.00634460278797-0j)
actual force: n=  38 MOL[i].f[n]=  -0.00459442454489
all forces: n= 

s=  0 force(s,n)=  (-0.00459442454489-0j)
s=  1 force(s,n)=  (-0.00433690122459-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0914852765329
all forces: n= 

s=  0 force(s,n)=  (-0.0914852765329-0j)
s=  1 force(s,n)=  (-0.199628862904-0j)
actual force: n=  40 MOL[i].f[n]=  0.0952591871035
all forces: n= 

s=  0 force(s,n)=  (0.0952591871035-0j)
s=  1 force(s,n)=  (0.0679132372139-0j)
actual force: n=  41 MOL[i].f[n]=  0.0235051653204
all forces: n= 

s=  0 force(s,n)=  (0.0235051653204-0j)
s=  1 force(s,n)=  (-0.0612718395151-0j)
actual force: n=  42 MOL[i].f[n]=  0.0541501652099
all forces: n= 

s=  0 force(s,n)=  (0.0541501652099-0j)
s=  1 force(s,n)=  (0.0675449918263-0j)
actual force: n=  43 MOL[i].f[n]=  -0.104073584941
all forces: n= 

s=  0 force(s,n)=  (-0.104073584941-0j)
s=  1 force(s,n)=  (-0.100399597942-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00222137519919
all forces: n= 

s=  0 force(s,n)=  (-0.00222137519919-0j)
s=  1 force(s,n)=  (0.00272163881741-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0388715127604
all forces: n= 

s=  0 force(s,n)=  (-0.0388715127604-0j)
s=  1 force(s,n)=  (0.0231842348143-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0315788354892
all forces: n= 

s=  0 force(s,n)=  (-0.0315788354892-0j)
s=  1 force(s,n)=  (-0.00912281196792-0j)
actual force: n=  47 MOL[i].f[n]=  -0.177352837494
all forces: n= 

s=  0 force(s,n)=  (-0.177352837494-0j)
s=  1 force(s,n)=  (-0.143828006498-0j)
actual force: n=  48 MOL[i].f[n]=  0.0411235823554
all forces: n= 

s=  0 force(s,n)=  (0.0411235823554-0j)
s=  1 force(s,n)=  (0.0525387660615-0j)
actual force: n=  49 MOL[i].f[n]=  0.0682618214713
all forces: n= 

s=  0 force(s,n)=  (0.0682618214713-0j)
s=  1 force(s,n)=  (0.0636174726861-0j)
actual force: n=  50 MOL[i].f[n]=  0.289979569084
all forces: n= 

s=  0 force(s,n)=  (0.289979569084-0j)
s=  1 force(s,n)=  (0.205317926431-0j)
actual force: n=  51 MOL[i].f[n]=  0.0771812811369
all forces: n= 

s=  0 force(s,n)=  (0.0771812811369-0j)
s=  1 force(s,n)=  (0.112966573999-0j)
actual force: n=  52 MOL[i].f[n]=  0.0531143645672
all forces: n= 

s=  0 force(s,n)=  (0.0531143645672-0j)
s=  1 force(s,n)=  (0.0331110957083-0j)
actual force: n=  53 MOL[i].f[n]=  0.108501442874
all forces: n= 

s=  0 force(s,n)=  (0.108501442874-0j)
s=  1 force(s,n)=  (0.0397265730188-0j)
actual force: n=  54 MOL[i].f[n]=  0.055065599291
all forces: n= 

s=  0 force(s,n)=  (0.055065599291-0j)
s=  1 force(s,n)=  (0.0179298132747-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0511327160508
all forces: n= 

s=  0 force(s,n)=  (-0.0511327160508-0j)
s=  1 force(s,n)=  (-0.0367499312759-0j)
actual force: n=  56 MOL[i].f[n]=  -0.151220776257
all forces: n= 

s=  0 force(s,n)=  (-0.151220776257-0j)
s=  1 force(s,n)=  (-0.0854103996296-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0427872591374
all forces: n= 

s=  0 force(s,n)=  (-0.0427872591374-0j)
s=  1 force(s,n)=  (-0.0404525214411-0j)
actual force: n=  58 MOL[i].f[n]=  -0.016396901448
all forces: n= 

s=  0 force(s,n)=  (-0.016396901448-0j)
s=  1 force(s,n)=  (-0.0247592760549-0j)
actual force: n=  59 MOL[i].f[n]=  -0.137508402405
all forces: n= 

s=  0 force(s,n)=  (-0.137508402405-0j)
s=  1 force(s,n)=  (-0.137152444539-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0101265432853
all forces: n= 

s=  0 force(s,n)=  (-0.0101265432853-0j)
s=  1 force(s,n)=  (-0.0214252252373-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0448473884179
all forces: n= 

s=  0 force(s,n)=  (-0.0448473884179-0j)
s=  1 force(s,n)=  (-0.0172153636171-0j)
actual force: n=  62 MOL[i].f[n]=  0.0177018401439
all forces: n= 

s=  0 force(s,n)=  (0.0177018401439-0j)
s=  1 force(s,n)=  (0.0785541892261-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0288982071698
all forces: n= 

s=  0 force(s,n)=  (-0.0288982071698-0j)
s=  1 force(s,n)=  (-0.0279026356296-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0140752974824
all forces: n= 

s=  0 force(s,n)=  (-0.0140752974824-0j)
s=  1 force(s,n)=  (-0.00933903382758-0j)
actual force: n=  65 MOL[i].f[n]=  -0.016971742424
all forces: n= 

s=  0 force(s,n)=  (-0.016971742424-0j)
s=  1 force(s,n)=  (-0.0174938660935-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0195105853397
all forces: n= 

s=  0 force(s,n)=  (-0.0195105853397-0j)
s=  1 force(s,n)=  (-0.0471411786329-0j)
actual force: n=  67 MOL[i].f[n]=  0.0251571152416
all forces: n= 

s=  0 force(s,n)=  (0.0251571152416-0j)
s=  1 force(s,n)=  (0.0103677342707-0j)
actual force: n=  68 MOL[i].f[n]=  0.032470178349
all forces: n= 

s=  0 force(s,n)=  (0.032470178349-0j)
s=  1 force(s,n)=  (0.0093948950264-0j)
actual force: n=  69 MOL[i].f[n]=  0.0220058210029
all forces: n= 

s=  0 force(s,n)=  (0.0220058210029-0j)
s=  1 force(s,n)=  (0.0211642506172-0j)
actual force: n=  70 MOL[i].f[n]=  0.000982944669568
all forces: n= 

s=  0 force(s,n)=  (0.000982944669568-0j)
s=  1 force(s,n)=  (0.00010690998983-0j)
actual force: n=  71 MOL[i].f[n]=  0.0193248799786
all forces: n= 

s=  0 force(s,n)=  (0.0193248799786-0j)
s=  1 force(s,n)=  (0.0188720375531-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00554150217064
all forces: n= 

s=  0 force(s,n)=  (-0.00554150217064-0j)
s=  1 force(s,n)=  (-0.0044972223943-0j)
actual force: n=  73 MOL[i].f[n]=  0.00716011419867
all forces: n= 

s=  0 force(s,n)=  (0.00716011419867-0j)
s=  1 force(s,n)=  (0.000720167292049-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0047683431642
all forces: n= 

s=  0 force(s,n)=  (-0.0047683431642-0j)
s=  1 force(s,n)=  (-0.00270896786767-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00609364389789
all forces: n= 

s=  0 force(s,n)=  (-0.00609364389789-0j)
s=  1 force(s,n)=  (-0.00666661657155-0j)
actual force: n=  76 MOL[i].f[n]=  0.00882572542443
all forces: n= 

s=  0 force(s,n)=  (0.00882572542443-0j)
s=  1 force(s,n)=  (0.00867138173698-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0093741803193
all forces: n= 

s=  0 force(s,n)=  (-0.0093741803193-0j)
s=  1 force(s,n)=  (-0.00826549695243-0j)
half  4.71609016209 9.26307675627 -0.0560989146454 -113.559849735
end  4.71609016209 8.70208760982 -0.0560989146454 0.209514240125
Hopping probability matrix = 

    -0.11383538      1.1138354
     0.60514592     0.39485408
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.71609016209 7.99659449586 -0.0560989146454
n= 0 D(0,1,n)=  -5.92812538564
n= 1 D(0,1,n)=  -3.61723911591
n= 2 D(0,1,n)=  -6.62639225608
n= 3 D(0,1,n)=  -3.35737843284
n= 4 D(0,1,n)=  -2.14116360869
n= 5 D(0,1,n)=  3.2324410191
n= 6 D(0,1,n)=  4.35718527456
n= 7 D(0,1,n)=  -4.38115276611
n= 8 D(0,1,n)=  -3.58534984648
n= 9 D(0,1,n)=  20.1057977643
n= 10 D(0,1,n)=  21.7834054724
n= 11 D(0,1,n)=  7.27536474501
n= 12 D(0,1,n)=  -14.2677964355
n= 13 D(0,1,n)=  -6.7243567252
n= 14 D(0,1,n)=  -4.28947909689
n= 15 D(0,1,n)=  -0.185733688064
n= 16 D(0,1,n)=  -0.74936331145
n= 17 D(0,1,n)=  3.06691969606
n= 18 D(0,1,n)=  4.16844294533
n= 19 D(0,1,n)=  1.60798120608
n= 20 D(0,1,n)=  1.22344804421
n= 21 D(0,1,n)=  2.11500686029
n= 22 D(0,1,n)=  2.64810205525
n= 23 D(0,1,n)=  2.91176017283
n= 24 D(0,1,n)=  -2.53237958002
n= 25 D(0,1,n)=  -2.30522542099
n= 26 D(0,1,n)=  -0.882902437136
n= 27 D(0,1,n)=  0.729094500214
n= 28 D(0,1,n)=  0.718321090931
n= 29 D(0,1,n)=  1.39675862761
n= 30 D(0,1,n)=  -2.75379847542
n= 31 D(0,1,n)=  -2.2184136211
n= 32 D(0,1,n)=  1.99027279143
n= 33 D(0,1,n)=  5.58921165568
n= 34 D(0,1,n)=  -4.88522476024
n= 35 D(0,1,n)=  -4.83735727483
n= 36 D(0,1,n)=  6.67977005715
n= 37 D(0,1,n)=  -1.73900179866
n= 38 D(0,1,n)=  0.73696907095
n= 39 D(0,1,n)=  -18.6535750888
n= 40 D(0,1,n)=  -0.0826263189238
n= 41 D(0,1,n)=  -6.85857876764
n= 42 D(0,1,n)=  0.796910607517
n= 43 D(0,1,n)=  0.621715909296
n= 44 D(0,1,n)=  -0.549784584702
n= 45 D(0,1,n)=  5.87009272734
n= 46 D(0,1,n)=  1.53939725488
n= 47 D(0,1,n)=  7.43810717454
n= 48 D(0,1,n)=  0.0318230139224
n= 49 D(0,1,n)=  -0.248723044783
n= 50 D(0,1,n)=  2.00554131838
n= 51 D(0,1,n)=  -8.96556198584
n= 52 D(0,1,n)=  1.64880294286
n= 53 D(0,1,n)=  4.22373281696
n= 54 D(0,1,n)=  -11.0445272907
n= 55 D(0,1,n)=  -2.08537219518
n= 56 D(0,1,n)=  21.5727867852
n= 57 D(0,1,n)=  5.45882998088
n= 58 D(0,1,n)=  2.25223048197
n= 59 D(0,1,n)=  -7.51641038544
n= 60 D(0,1,n)=  7.7030815395
n= 61 D(0,1,n)=  -3.49666065553
n= 62 D(0,1,n)=  -5.34614572095
n= 63 D(0,1,n)=  1.99712641151
n= 64 D(0,1,n)=  0.469562447871
n= 65 D(0,1,n)=  1.18313783497
n= 66 D(0,1,n)=  -13.3607177402
n= 67 D(0,1,n)=  -1.31658778417
n= 68 D(0,1,n)=  -22.8529046441
n= 69 D(0,1,n)=  15.9777328571
n= 70 D(0,1,n)=  2.05363368826
n= 71 D(0,1,n)=  6.86669979146
n= 72 D(0,1,n)=  0.00770550192525
n= 73 D(0,1,n)=  0.032505213721
n= 74 D(0,1,n)=  -0.0265205750848
n= 75 D(0,1,n)=  -0.538217594096
n= 76 D(0,1,n)=  0.615453363438
n= 77 D(0,1,n)=  -1.75211429939
v=  [-9.3133728537741722e-05, -9.2246702592806116e-05, -0.0002784765242737706, 0.00033961304680601339, 0.00047324433225728158, -5.7930491987683675e-05, -0.00026819999473969274, -0.00057685089900511455, 0.00011133717805839014, 0.00036804985104218498, 0.00051503987237014521, 0.00057384616138678028, 0.00027042902869922391, -0.00080464846745108396, -0.0001029122860009383, -0.0005254145820914719, 0.00029189372915753724, 0.00016556878123109563, -0.0026552638693564615, -0.00046805119337457588, -0.0021047927950137396, 0.00054580819094765336, 0.0007406507622219593, -0.0016265019529630529, -6.9118964533538134e-05, -0.00018222946698539077, -0.0028634224138973639, 0.00047096801317039175, -0.0021126066421730304, 0.0013062183813636109, 0.0013878620858464744, 0.00067722984047004795, 0.0016095712467393613, -0.00036865731923396342, -0.00037369896061765064, -0.00062894719975293656, 0.0015349056496760335, 0.0017591872469118718, 0.002980333448881808, -0.00039624057116554017, 0.00025188169498250885, 9.5872106839366374e-06, 0.0013090620835352795, -0.0028463973688726231, -0.0029041572226358703, 0.00057866272469499918, 0.00075460661711079335, 4.2178935093941672e-05, 4.4474687357204067e-05, -7.0157499493629806e-05, 0.0012186030032251712, 4.2835522536018374e-05, -0.00057915085932185278, 0.00036148108791836587, -0.00010459407865736386, 0.00082891538385619233, -0.0011098503781831685, 0.0015228171572986323, 0.0012428753651355464, 0.000586268215414521, -6.2562147174072234e-05, 0.000738397420522284, 8.6361993409859211e-05, -0.00053456365559205639, -0.0033623272952497075, -0.0018463697302630426, -0.00012429759774164683, -0.00094348317238236203, -1.2893376061111298e-05, 0.0012921005039186742, 0.002419393738294787, 0.0014994379102694778, -0.00027947320617073605, 0.001150746251910988, -0.00050543386395360723, 0.00055283755362514392, -0.003707437170241855, 0.00059155283973590968]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999793
Pold_max = 1.9999725
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999725
den_err = 1.9998475
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999914
Pold_max = 1.9999793
den_err = 1.9999091
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999995
den_err = 1.9999953
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999906
Pold_max = 1.9999914
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999906
Pold_max = 1.9999906
den_err = 1.9999956
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999803
Pold_max = 1.9999998
den_err = 0.39999912
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999138
Pold_max = 1.6005249
den_err = 0.31999260
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9529505
Pold_max = 1.4665780
den_err = 0.25598165
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5502204
Pold_max = 1.3950193
den_err = 0.19535007
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5194047
Pold_max = 1.3414145
den_err = 0.13044360
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4981352
Pold_max = 1.3313749
den_err = 0.10478870
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4833590
Pold_max = 1.3617611
den_err = 0.084444651
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4730169
Pold_max = 1.3837780
den_err = 0.068221778
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4657214
Pold_max = 1.3997957
den_err = 0.054994579
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4605385
Pold_max = 1.4114790
den_err = 0.044273563
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4568354
Pold_max = 1.4200094
den_err = 0.035612964
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4541786
Pold_max = 1.4262338
den_err = 0.028630752
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4522677
Pold_max = 1.4307639
den_err = 0.023008593
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4508920
Pold_max = 1.4340445
den_err = 0.018485092
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4499026
Pold_max = 1.4364012
den_err = 0.014847374
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4491929
Pold_max = 1.4380735
den_err = 0.011922928
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4486862
Pold_max = 1.4392384
den_err = 0.0095723821
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4483268
Pold_max = 1.4406804
den_err = 0.0076833600
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4480744
Pold_max = 1.4422815
den_err = 0.0062064769
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4478995
Pold_max = 1.4434906
den_err = 0.0051598156
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4477805
Pold_max = 1.4444074
den_err = 0.0043026043
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4477014
Pold_max = 1.4451058
den_err = 0.0035991737
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4476507
Pold_max = 1.4456407
den_err = 0.0030370420
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4476200
Pold_max = 1.4460529
den_err = 0.0026207977
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4476029
Pold_max = 1.4463724
den_err = 0.0022647950
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4475951
Pold_max = 1.4466219
den_err = 0.0019603919
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4475932
Pold_max = 1.4468181
den_err = 0.0017000332
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4475950
Pold_max = 1.4469735
den_err = 0.0014771823
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4475988
Pold_max = 1.4470975
den_err = 0.0012862259
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4476034
Pold_max = 1.4471970
den_err = 0.0011223705
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4476081
Pold_max = 1.4472773
den_err = 0.00098153945
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4476123
Pold_max = 1.4473425
den_err = 0.00086027506
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4476158
Pold_max = 1.4473956
den_err = 0.00075565088
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4476184
Pold_max = 1.4474390
den_err = 0.00066519291
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4476199
Pold_max = 1.4474743
den_err = 0.00058681105
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4476204
Pold_max = 1.4475031
den_err = 0.00051873972
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4476200
Pold_max = 1.4475265
den_err = 0.00045948705
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4476186
Pold_max = 1.4475453
den_err = 0.00040779164
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4476164
Pold_max = 1.4475602
den_err = 0.00036258591
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4476135
Pold_max = 1.4475719
den_err = 0.00032296522
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4476098
Pold_max = 1.4475808
den_err = 0.00028816187
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4476057
Pold_max = 1.4475873
den_err = 0.00025752330
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4476011
Pold_max = 1.4475918
den_err = 0.00023049379
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4475961
Pold_max = 1.4475946
den_err = 0.00020659918
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4475908
Pold_max = 1.4475959
den_err = 0.00018543402
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4475852
Pold_max = 1.4475959
den_err = 0.00016665087
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4475795
Pold_max = 1.4475949
den_err = 0.00014995132
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4475737
Pold_max = 1.4475930
den_err = 0.00013507848
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4475679
Pold_max = 1.4475903
den_err = 0.00012181067
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4475620
Pold_max = 1.4475870
den_err = 0.00010995615
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4475562
Pold_max = 1.4475831
den_err = 9.9348672e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4475504
Pold_max = 1.4475789
den_err = 8.9843741e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4475447
Pold_max = 1.4475744
den_err = 8.1315489e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4475392
Pold_max = 1.4475696
den_err = 7.3654010e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4475338
Pold_max = 1.4475646
den_err = 6.6763118e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4475285
Pold_max = 1.4475595
den_err = 6.0558451e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4475234
Pold_max = 1.4475544
den_err = 5.4965856e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4475184
Pold_max = 1.4475492
den_err = 4.9920018e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4475136
Pold_max = 1.4475440
den_err = 4.5363292e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4475091
Pold_max = 1.4475389
den_err = 4.1244701e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4475047
Pold_max = 1.4475339
den_err = 3.7519085e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4475004
Pold_max = 1.4475289
den_err = 3.4146365e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4474964
Pold_max = 1.4475240
den_err = 3.1090910e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4474926
Pold_max = 1.4475193
den_err = 2.8320994e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4474889
Pold_max = 1.4475147
den_err = 2.5808322e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4474854
Pold_max = 1.4475103
den_err = 2.3527626e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4474821
Pold_max = 1.4475060
den_err = 2.1456308e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4474789
Pold_max = 1.4475019
den_err = 1.9574132e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4474759
Pold_max = 1.4474979
den_err = 1.7862953e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4474731
Pold_max = 1.4474941
den_err = 1.6306487e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4474704
Pold_max = 1.4474905
den_err = 1.4890096e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4474679
Pold_max = 1.4474870
den_err = 1.3600615e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4474655
Pold_max = 1.4474837
den_err = 1.2426191e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4474633
Pold_max = 1.4474805
den_err = 1.1356137e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4474612
Pold_max = 1.4474775
den_err = 1.0380816e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4474592
Pold_max = 1.4474747
den_err = 9.4915253e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.8040000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1040000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.65369
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7920000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.96169
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7920000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.508
actual force: n=  0 MOL[i].f[n]=  -0.0798771028065
all forces: n= 

s=  0 force(s,n)=  (-0.0798771028065-0j)
s=  1 force(s,n)=  (-0.071541234899-0j)
actual force: n=  1 MOL[i].f[n]=  0.032375776943
all forces: n= 

s=  0 force(s,n)=  (0.032375776943-0j)
s=  1 force(s,n)=  (-0.00392545419927-0j)
actual force: n=  2 MOL[i].f[n]=  0.0743452802011
all forces: n= 

s=  0 force(s,n)=  (0.0743452802011-0j)
s=  1 force(s,n)=  (0.048096997154-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0709215451135
all forces: n= 

s=  0 force(s,n)=  (-0.0709215451135-0j)
s=  1 force(s,n)=  (-0.0491869213615-0j)
actual force: n=  4 MOL[i].f[n]=  -0.12608871363
all forces: n= 

s=  0 force(s,n)=  (-0.12608871363-0j)
s=  1 force(s,n)=  (-0.0524561317854-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0447972537915
all forces: n= 

s=  0 force(s,n)=  (-0.0447972537915-0j)
s=  1 force(s,n)=  (-0.0209240696999-0j)
actual force: n=  6 MOL[i].f[n]=  0.112340388753
all forces: n= 

s=  0 force(s,n)=  (0.112340388753-0j)
s=  1 force(s,n)=  (0.0248826116798-0j)
actual force: n=  7 MOL[i].f[n]=  0.0920491386603
all forces: n= 

s=  0 force(s,n)=  (0.0920491386603-0j)
s=  1 force(s,n)=  (0.0204799862407-0j)
actual force: n=  8 MOL[i].f[n]=  -0.00817636751298
all forces: n= 

s=  0 force(s,n)=  (-0.00817636751298-0j)
s=  1 force(s,n)=  (-0.00244211770224-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0770175192434
all forces: n= 

s=  0 force(s,n)=  (-0.0770175192434-0j)
s=  1 force(s,n)=  (-0.0701766432501-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0696798173993
all forces: n= 

s=  0 force(s,n)=  (-0.0696798173993-0j)
s=  1 force(s,n)=  (-0.0639510738741-0j)
actual force: n=  11 MOL[i].f[n]=  -0.00579068225305
all forces: n= 

s=  0 force(s,n)=  (-0.00579068225305-0j)
s=  1 force(s,n)=  (-0.00306587767067-0j)
actual force: n=  12 MOL[i].f[n]=  -0.113519987127
all forces: n= 

s=  0 force(s,n)=  (-0.113519987127-0j)
s=  1 force(s,n)=  (-0.172609890901-0j)
actual force: n=  13 MOL[i].f[n]=  0.00502654315023
all forces: n= 

s=  0 force(s,n)=  (0.00502654315023-0j)
s=  1 force(s,n)=  (-0.0632345498724-0j)
actual force: n=  14 MOL[i].f[n]=  0.0506870492339
all forces: n= 

s=  0 force(s,n)=  (0.0506870492339-0j)
s=  1 force(s,n)=  (0.0401150494618-0j)
actual force: n=  15 MOL[i].f[n]=  0.110984970652
all forces: n= 

s=  0 force(s,n)=  (0.110984970652-0j)
s=  1 force(s,n)=  (0.169082214772-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0359464654775
all forces: n= 

s=  0 force(s,n)=  (-0.0359464654775-0j)
s=  1 force(s,n)=  (0.0443875977641-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0738233034333
all forces: n= 

s=  0 force(s,n)=  (-0.0738233034333-0j)
s=  1 force(s,n)=  (-0.0635963210557-0j)
actual force: n=  18 MOL[i].f[n]=  0.0575700504361
all forces: n= 

s=  0 force(s,n)=  (0.0575700504361-0j)
s=  1 force(s,n)=  (0.0560207125617-0j)
actual force: n=  19 MOL[i].f[n]=  0.0290872370292
all forces: n= 

s=  0 force(s,n)=  (0.0290872370292-0j)
s=  1 force(s,n)=  (0.0297535945316-0j)
actual force: n=  20 MOL[i].f[n]=  -0.024245804913
all forces: n= 

s=  0 force(s,n)=  (-0.024245804913-0j)
s=  1 force(s,n)=  (-0.0187753310245-0j)
actual force: n=  21 MOL[i].f[n]=  0.0136209176325
all forces: n= 

s=  0 force(s,n)=  (0.0136209176325-0j)
s=  1 force(s,n)=  (0.0145750084099-0j)
actual force: n=  22 MOL[i].f[n]=  0.0206867729173
all forces: n= 

s=  0 force(s,n)=  (0.0206867729173-0j)
s=  1 force(s,n)=  (0.0140098294672-0j)
actual force: n=  23 MOL[i].f[n]=  0.015958105693
all forces: n= 

s=  0 force(s,n)=  (0.015958105693-0j)
s=  1 force(s,n)=  (0.0221787799357-0j)
actual force: n=  24 MOL[i].f[n]=  0.0905616509987
all forces: n= 

s=  0 force(s,n)=  (0.0905616509987-0j)
s=  1 force(s,n)=  (0.0873226600295-0j)
actual force: n=  25 MOL[i].f[n]=  0.0300617881971
all forces: n= 

s=  0 force(s,n)=  (0.0300617881971-0j)
s=  1 force(s,n)=  (0.0319069595611-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0129744244921
all forces: n= 

s=  0 force(s,n)=  (-0.0129744244921-0j)
s=  1 force(s,n)=  (-0.0131150677189-0j)
actual force: n=  27 MOL[i].f[n]=  0.0216957383518
all forces: n= 

s=  0 force(s,n)=  (0.0216957383518-0j)
s=  1 force(s,n)=  (0.0246679144854-0j)
actual force: n=  28 MOL[i].f[n]=  0.0172132052886
all forces: n= 

s=  0 force(s,n)=  (0.0172132052886-0j)
s=  1 force(s,n)=  (0.0128202507364-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0244456146972
all forces: n= 

s=  0 force(s,n)=  (-0.0244456146972-0j)
s=  1 force(s,n)=  (-0.0204666826012-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0181963764802
all forces: n= 

s=  0 force(s,n)=  (-0.0181963764802-0j)
s=  1 force(s,n)=  (-0.0171466173175-0j)
actual force: n=  31 MOL[i].f[n]=  0.000392568750315
all forces: n= 

s=  0 force(s,n)=  (0.000392568750315-0j)
s=  1 force(s,n)=  (0.00169526750012-0j)
actual force: n=  32 MOL[i].f[n]=  0.0282843040407
all forces: n= 

s=  0 force(s,n)=  (0.0282843040407-0j)
s=  1 force(s,n)=  (0.0254643314178-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0504413539137
all forces: n= 

s=  0 force(s,n)=  (-0.0504413539137-0j)
s=  1 force(s,n)=  (0.0742706163934-0j)
actual force: n=  34 MOL[i].f[n]=  0.0256314383662
all forces: n= 

s=  0 force(s,n)=  (0.0256314383662-0j)
s=  1 force(s,n)=  (0.0539652028403-0j)
actual force: n=  35 MOL[i].f[n]=  0.0567337267626
all forces: n= 

s=  0 force(s,n)=  (0.0567337267626-0j)
s=  1 force(s,n)=  (0.120521041096-0j)
actual force: n=  36 MOL[i].f[n]=  -0.000996739215463
all forces: n= 

s=  0 force(s,n)=  (-0.000996739215463-0j)
s=  1 force(s,n)=  (-0.0157653931062-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0136770052031
all forces: n= 

s=  0 force(s,n)=  (-0.0136770052031-0j)
s=  1 force(s,n)=  (-0.0104249906328-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0117267787885
all forces: n= 

s=  0 force(s,n)=  (-0.0117267787885-0j)
s=  1 force(s,n)=  (-0.00801643848874-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0565721952353
all forces: n= 

s=  0 force(s,n)=  (-0.0565721952353-0j)
s=  1 force(s,n)=  (-0.160169635174-0j)
actual force: n=  40 MOL[i].f[n]=  0.0285577845666
all forces: n= 

s=  0 force(s,n)=  (0.0285577845666-0j)
s=  1 force(s,n)=  (0.002043098483-0j)
actual force: n=  41 MOL[i].f[n]=  0.0053351562998
all forces: n= 

s=  0 force(s,n)=  (0.0053351562998-0j)
s=  1 force(s,n)=  (-0.0755410448306-0j)
actual force: n=  42 MOL[i].f[n]=  0.0234124652416
all forces: n= 

s=  0 force(s,n)=  (0.0234124652416-0j)
s=  1 force(s,n)=  (0.0379856258019-0j)
actual force: n=  43 MOL[i].f[n]=  -0.037969646393
all forces: n= 

s=  0 force(s,n)=  (-0.037969646393-0j)
s=  1 force(s,n)=  (-0.0335346815506-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00149632937375
all forces: n= 

s=  0 force(s,n)=  (-0.00149632937375-0j)
s=  1 force(s,n)=  (0.00167697639221-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0462567860731
all forces: n= 

s=  0 force(s,n)=  (-0.0462567860731-0j)
s=  1 force(s,n)=  (-0.0176087179422-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0394940817006
all forces: n= 

s=  0 force(s,n)=  (-0.0394940817006-0j)
s=  1 force(s,n)=  (-0.023636938278-0j)
actual force: n=  47 MOL[i].f[n]=  -0.16269068798
all forces: n= 

s=  0 force(s,n)=  (-0.16269068798-0j)
s=  1 force(s,n)=  (-0.168351941538-0j)
actual force: n=  48 MOL[i].f[n]=  0.0527433766142
all forces: n= 

s=  0 force(s,n)=  (0.0527433766142-0j)
s=  1 force(s,n)=  (0.0464551279602-0j)
actual force: n=  49 MOL[i].f[n]=  0.0704066226116
all forces: n= 

s=  0 force(s,n)=  (0.0704066226116-0j)
s=  1 force(s,n)=  (0.0732625361683-0j)
actual force: n=  50 MOL[i].f[n]=  0.2595638438
all forces: n= 

s=  0 force(s,n)=  (0.2595638438-0j)
s=  1 force(s,n)=  (0.258318349458-0j)
actual force: n=  51 MOL[i].f[n]=  0.0633930475913
all forces: n= 

s=  0 force(s,n)=  (0.0633930475913-0j)
s=  1 force(s,n)=  (0.0645717780597-0j)
actual force: n=  52 MOL[i].f[n]=  0.0509419761859
all forces: n= 

s=  0 force(s,n)=  (0.0509419761859-0j)
s=  1 force(s,n)=  (0.0475217407644-0j)
actual force: n=  53 MOL[i].f[n]=  0.0916038271996
all forces: n= 

s=  0 force(s,n)=  (0.0916038271996-0j)
s=  1 force(s,n)=  (0.0981198708867-0j)
actual force: n=  54 MOL[i].f[n]=  0.0747245234201
all forces: n= 

s=  0 force(s,n)=  (0.0747245234201-0j)
s=  1 force(s,n)=  (0.0746561313114-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0521467470641
all forces: n= 

s=  0 force(s,n)=  (-0.0521467470641-0j)
s=  1 force(s,n)=  (-0.0502764277984-0j)
actual force: n=  56 MOL[i].f[n]=  -0.1013726616
all forces: n= 

s=  0 force(s,n)=  (-0.1013726616-0j)
s=  1 force(s,n)=  (-0.105888787253-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0420302787156
all forces: n= 

s=  0 force(s,n)=  (-0.0420302787156-0j)
s=  1 force(s,n)=  (-0.0395494111645-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0143135220868
all forces: n= 

s=  0 force(s,n)=  (-0.0143135220868-0j)
s=  1 force(s,n)=  (-0.0169048276141-0j)
actual force: n=  59 MOL[i].f[n]=  -0.133220966332
all forces: n= 

s=  0 force(s,n)=  (-0.133220966332-0j)
s=  1 force(s,n)=  (-0.134938335684-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0258694019114
all forces: n= 

s=  0 force(s,n)=  (-0.0258694019114-0j)
s=  1 force(s,n)=  (-0.0224006129293-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0493801228354
all forces: n= 

s=  0 force(s,n)=  (-0.0493801228354-0j)
s=  1 force(s,n)=  (-0.0484555487165-0j)
actual force: n=  62 MOL[i].f[n]=  0.0110445198698
all forces: n= 

s=  0 force(s,n)=  (0.0110445198698-0j)
s=  1 force(s,n)=  (0.0110095364416-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0113505779396
all forces: n= 

s=  0 force(s,n)=  (-0.0113505779396-0j)
s=  1 force(s,n)=  (-0.0118458812556-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00915068498877
all forces: n= 

s=  0 force(s,n)=  (-0.00915068498877-0j)
s=  1 force(s,n)=  (-0.00777790205989-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00929301800748
all forces: n= 

s=  0 force(s,n)=  (-0.00929301800748-0j)
s=  1 force(s,n)=  (-0.00984719936075-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0168546405142
all forces: n= 

s=  0 force(s,n)=  (-0.0168546405142-0j)
s=  1 force(s,n)=  (-0.0159722972841-0j)
actual force: n=  67 MOL[i].f[n]=  0.0294894131907
all forces: n= 

s=  0 force(s,n)=  (0.0294894131907-0j)
s=  1 force(s,n)=  (0.0283664493527-0j)
actual force: n=  68 MOL[i].f[n]=  0.0225077989045
all forces: n= 

s=  0 force(s,n)=  (0.0225077989045-0j)
s=  1 force(s,n)=  (0.0221530006828-0j)
actual force: n=  69 MOL[i].f[n]=  -0.00530888479593
all forces: n= 

s=  0 force(s,n)=  (-0.00530888479593-0j)
s=  1 force(s,n)=  (-0.00493816210363-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0019369198759
all forces: n= 

s=  0 force(s,n)=  (-0.0019369198759-0j)
s=  1 force(s,n)=  (-0.00235862439649-0j)
actual force: n=  71 MOL[i].f[n]=  0.00981131479289
all forces: n= 

s=  0 force(s,n)=  (0.00981131479289-0j)
s=  1 force(s,n)=  (0.00960452134643-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0025529895583
all forces: n= 

s=  0 force(s,n)=  (-0.0025529895583-0j)
s=  1 force(s,n)=  (-0.00254606663323-0j)
actual force: n=  73 MOL[i].f[n]=  0.0059542980716
all forces: n= 

s=  0 force(s,n)=  (0.0059542980716-0j)
s=  1 force(s,n)=  (0.00603003700051-0j)
actual force: n=  74 MOL[i].f[n]=  0.00434550350693
all forces: n= 

s=  0 force(s,n)=  (0.00434550350693-0j)
s=  1 force(s,n)=  (0.00438430467151-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00328075104754
all forces: n= 

s=  0 force(s,n)=  (-0.00328075104754-0j)
s=  1 force(s,n)=  (-0.00303291614324-0j)
actual force: n=  76 MOL[i].f[n]=  0.0119091627256
all forces: n= 

s=  0 force(s,n)=  (0.0119091627256-0j)
s=  1 force(s,n)=  (0.0106946003673-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0161665371298
all forces: n= 

s=  0 force(s,n)=  (-0.0161665371298-0j)
s=  1 force(s,n)=  (-0.016673544317-0j)
half  4.72288242302 7.43560534941 -0.0709215451135 -113.562034896
end  4.72288242302 6.72638989827 -0.0709215451135 0.211350777983
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.72288242302 6.72638989827 -0.0709215451135
n= 0 D(0,1,n)=  -11.9751995514
n= 1 D(0,1,n)=  -8.06708942701
n= 2 D(0,1,n)=  -6.29829599657
n= 3 D(0,1,n)=  -0.251708783089
n= 4 D(0,1,n)=  -2.87768632511
n= 5 D(0,1,n)=  -0.746462027604
n= 6 D(0,1,n)=  -6.01161330515
n= 7 D(0,1,n)=  -8.85848088383
n= 8 D(0,1,n)=  -1.49221949042
n= 9 D(0,1,n)=  33.3870713993
n= 10 D(0,1,n)=  22.2935260878
n= 11 D(0,1,n)=  9.10607516668
n= 12 D(0,1,n)=  -30.3484291917
n= 13 D(0,1,n)=  -8.7658090197
n= 14 D(0,1,n)=  -17.2760314523
n= 15 D(0,1,n)=  4.10670493971
n= 16 D(0,1,n)=  1.50690440691
n= 17 D(0,1,n)=  10.6982111273
n= 18 D(0,1,n)=  6.59824791464
n= 19 D(0,1,n)=  3.20210806702
n= 20 D(0,1,n)=  2.70446606291
n= 21 D(0,1,n)=  3.48088541776
n= 22 D(0,1,n)=  5.27241930689
n= 23 D(0,1,n)=  3.09407027568
n= 24 D(0,1,n)=  -3.62174938617
n= 25 D(0,1,n)=  -2.57493874268
n= 26 D(0,1,n)=  -1.91155775262
n= 27 D(0,1,n)=  0.822623853435
n= 28 D(0,1,n)=  -0.19235379709
n= 29 D(0,1,n)=  1.40140860261
n= 30 D(0,1,n)=  7.00988258162
n= 31 D(0,1,n)=  2.64286284653
n= 32 D(0,1,n)=  -0.698883821685
n= 33 D(0,1,n)=  -11.906995697
n= 34 D(0,1,n)=  14.5645962849
n= 35 D(0,1,n)=  -14.0365399751
n= 36 D(0,1,n)=  -2.86261632634
n= 37 D(0,1,n)=  -15.6625283427
n= 38 D(0,1,n)=  -1.83761938434
n= 39 D(0,1,n)=  -0.246592010062
n= 40 D(0,1,n)=  1.79127264885
n= 41 D(0,1,n)=  13.4154819983
n= 42 D(0,1,n)=  1.74544809204
n= 43 D(0,1,n)=  -0.545346116252
n= 44 D(0,1,n)=  -0.29866394067
n= 45 D(0,1,n)=  4.83567281624
n= 46 D(0,1,n)=  -2.68181699206
n= 47 D(0,1,n)=  14.0801126146
n= 48 D(0,1,n)=  10.9632420364
n= 49 D(0,1,n)=  2.35814748085
n= 50 D(0,1,n)=  2.99083439019
n= 51 D(0,1,n)=  3.81396271796
n= 52 D(0,1,n)=  -16.8326303112
n= 53 D(0,1,n)=  -14.7185441848
n= 54 D(0,1,n)=  -2.04453442625
n= 55 D(0,1,n)=  -6.25885420356
n= 56 D(0,1,n)=  -5.73704611107
n= 57 D(0,1,n)=  -5.92754189363
n= 58 D(0,1,n)=  -5.37967948049
n= 59 D(0,1,n)=  -7.19018187775
n= 60 D(0,1,n)=  -11.498551187
n= 61 D(0,1,n)=  15.5127592552
n= 62 D(0,1,n)=  5.54637586104
n= 63 D(0,1,n)=  2.61802487123
n= 64 D(0,1,n)=  2.03710699769
n= 65 D(0,1,n)=  2.61381056881
n= 66 D(0,1,n)=  -7.42573661695
n= 67 D(0,1,n)=  6.73622592194
n= 68 D(0,1,n)=  1.47223870057
n= 69 D(0,1,n)=  14.5524886149
n= 70 D(0,1,n)=  1.12174635034
n= 71 D(0,1,n)=  5.56113832903
n= 72 D(0,1,n)=  -0.0379210906218
n= 73 D(0,1,n)=  0.223336017109
n= 74 D(0,1,n)=  0.243546596188
n= 75 D(0,1,n)=  0.224934210066
n= 76 D(0,1,n)=  -0.565798030358
n= 77 D(0,1,n)=  -0.685724279077
v=  [-0.00016609969426459483, -6.2672146833993002e-05, -0.00021056375607724054, 0.0002748277848444717, 0.00035806508271004652, -9.8851791959283871e-05, -0.00016557953571572193, -0.00049276604789397476, 0.0001038682472789738, 0.00029769605161742666, 0.00045138890119598778, 0.00056855650129689767, 0.00016673103266507137, -0.00080005683152116328, -5.6610788234387234e-05, -0.00042403226750774016, 0.00025905742844213906, 9.813282726061483e-05, -0.0020286102006584024, -0.00015143476419658743, -0.0023687099269984026, 0.00069407274761869309, 0.00096582760406878582, -0.0014527969552734538, 0.00091665037928047451, 0.00014499501377597009, -0.0030046498515257656, 0.00070712750808618174, -0.0019252398053809839, 0.0010401263071418395, 0.0011897933679635663, 0.00068150297634083344, 0.0019174476991557841, -0.00040816857874545942, -0.00035362157699559522, -0.00058450705635378194, 0.0015240560797803284, 0.001610312173459427, 0.0028526867142666299, -0.00044055418516770025, 0.00027425131731688185, 1.3766296468513691e-05, 0.0015639082600765021, -0.0032596993901684063, -0.0029204448632500048, 0.00053640817428374005, 0.0007185296474845847, -0.0001064354080169334, 9.2654594678975724e-05, -5.8426078423679088e-06, 0.0014557088303668233, 0.00010074366861729015, -0.00053261649142617891, 0.00044515915686495379, -3.6334880172978062e-05, 0.00078128048442496843, -0.0012024520611697708, 0.001065314894332815, 0.0010870717648304125, -0.00086385049504620725, -8.619327332811045e-05, 0.00069328977109835437, 9.6450917894778238e-05, -0.00065811541998674593, -0.0034619330846467527, -0.0019475248236415104, -0.00013969393885679315, -0.0009165452460358248, 7.6670001387223835e-06, 0.0012343129545094814, 0.0023983102419800734, 0.0016062346971951287, -0.00030726266024863266, 0.0012155591659665931, -0.000458132781284172, 0.00051712636934698618, -0.0035778051748447592, 0.00041557905257048699]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999724
Pold_max = 1.9999006
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999006
den_err = 1.9987911
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999913
Pold_max = 1.9999724
den_err = 1.9998985
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999995
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999906
Pold_max = 1.9999913
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999906
Pold_max = 1.9999906
den_err = 1.9999956
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999788
Pold_max = 1.9999998
den_err = 0.39999912
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999175
Pold_max = 1.6005161
den_err = 0.31999239
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9552133
Pold_max = 1.4689473
den_err = 0.25598216
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5541164
Pold_max = 1.3953558
den_err = 0.19611474
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5232795
Pold_max = 1.3409823
den_err = 0.13062010
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5021833
Pold_max = 1.3355724
den_err = 0.10508578
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4876265
Pold_max = 1.3672088
den_err = 0.085284297
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4775003
Pold_max = 1.3902210
den_err = 0.068932743
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4704002
Pold_max = 1.4070430
den_err = 0.055590481
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4653883
Pold_max = 1.4193812
den_err = 0.044771086
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4618323
Pold_max = 1.4284477
den_err = 0.036028023
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4593012
Pold_max = 1.4351127
den_err = 0.028977355
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4574975
Pold_max = 1.4400059
den_err = 0.023298641
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4562134
Pold_max = 1.4435870
den_err = 0.018728518
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4553023
Pold_max = 1.4461930
den_err = 0.015052386
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4546598
Pold_max = 1.4480728
den_err = 0.012096272
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4542109
Pold_max = 1.4494109
den_err = 0.0097195848
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4539016
Pold_max = 1.4503446
den_err = 0.0078089384
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4536928
Pold_max = 1.4509768
den_err = 0.0062730108
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4535559
Pold_max = 1.4513842
den_err = 0.0050383150
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4534702
Pold_max = 1.4516248
den_err = 0.0041560022
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4534206
Pold_max = 1.4517422
den_err = 0.0034778888
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4533959
Pold_max = 1.4517692
den_err = 0.0029212119
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4533883
Pold_max = 1.4517308
den_err = 0.0025216424
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4533919
Pold_max = 1.4518806
den_err = 0.0021793437
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4534025
Pold_max = 1.4521821
den_err = 0.0018862522
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4534173
Pold_max = 1.4524241
den_err = 0.0016352765
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4534340
Pold_max = 1.4526198
den_err = 0.0014202518
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4534513
Pold_max = 1.4527793
den_err = 0.0012358627
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4534681
Pold_max = 1.4529102
den_err = 0.0010775540
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4534839
Pold_max = 1.4530184
den_err = 0.00094143981
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4534983
Pold_max = 1.4531084
den_err = 0.00082421519
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4535110
Pold_max = 1.4531835
den_err = 0.00072307600
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4535220
Pold_max = 1.4532464
den_err = 0.00063564633
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4535313
Pold_max = 1.4532994
den_err = 0.00055991479
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4535389
Pold_max = 1.4533439
den_err = 0.00049417907
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4535449
Pold_max = 1.4533814
den_err = 0.00043699829
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4535495
Pold_max = 1.4534129
den_err = 0.00038715220
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4535527
Pold_max = 1.4534393
den_err = 0.00034360656
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4535548
Pold_max = 1.4534613
den_err = 0.00030548383
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4535558
Pold_max = 1.4534796
den_err = 0.00027203845
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4535559
Pold_max = 1.4534946
den_err = 0.00024263600
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4535552
Pold_max = 1.4535069
den_err = 0.00021673575
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4535537
Pold_max = 1.4535167
den_err = 0.00019387595
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4535518
Pold_max = 1.4535244
den_err = 0.00017366158
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4535493
Pold_max = 1.4535302
den_err = 0.00015575394
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4535464
Pold_max = 1.4535345
den_err = 0.00013986209
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4535432
Pold_max = 1.4535375
den_err = 0.00012573550
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4535398
Pold_max = 1.4535393
den_err = 0.00011315800
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4535361
Pold_max = 1.4535401
den_err = 0.00010194266
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4535324
Pold_max = 1.4535400
den_err = 9.1927458e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4535285
Pold_max = 1.4535392
den_err = 8.2971641e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4535246
Pold_max = 1.4535379
den_err = 7.4952685e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4535206
Pold_max = 1.4535360
den_err = 6.7763693e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4535167
Pold_max = 1.4535337
den_err = 6.1311203e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4535128
Pold_max = 1.4535311
den_err = 5.5513333e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4535089
Pold_max = 1.4535282
den_err = 5.0298197e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4535051
Pold_max = 1.4535251
den_err = 4.5602566e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4535015
Pold_max = 1.4535219
den_err = 4.1370715e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4534979
Pold_max = 1.4535185
den_err = 3.7553446e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4534944
Pold_max = 1.4535151
den_err = 3.4107248e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4534910
Pold_max = 1.4535117
den_err = 3.0993570e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4534878
Pold_max = 1.4535082
den_err = 2.8178207e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4534847
Pold_max = 1.4535048
den_err = 2.5630756e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4534817
Pold_max = 1.4535014
den_err = 2.3324161e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4534788
Pold_max = 1.4534980
den_err = 2.1234304e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4534760
Pold_max = 1.4534948
den_err = 1.9339664e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4534734
Pold_max = 1.4534916
den_err = 1.7621005e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4534709
Pold_max = 1.4534885
den_err = 1.6061121e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4534686
Pold_max = 1.4534855
den_err = 1.4644599e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4534663
Pold_max = 1.4534825
den_err = 1.3357616e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4534641
Pold_max = 1.4534797
den_err = 1.2187767e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4534621
Pold_max = 1.4534771
den_err = 1.1123904e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4534602
Pold_max = 1.4534745
den_err = 1.0156003e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4534584
Pold_max = 1.4534720
den_err = 9.2750400e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.6480000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1040000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.67726
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7920000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.98548
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7780000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.322
actual force: n=  0 MOL[i].f[n]=  -0.11696144948
all forces: n= 

s=  0 force(s,n)=  (-0.11696144948-0j)
s=  1 force(s,n)=  (-0.10280826804-0j)
actual force: n=  1 MOL[i].f[n]=  0.0323289157725
all forces: n= 

s=  0 force(s,n)=  (0.0323289157725-0j)
s=  1 force(s,n)=  (-0.008087684102-0j)
actual force: n=  2 MOL[i].f[n]=  0.0670573456278
all forces: n= 

s=  0 force(s,n)=  (0.0670573456278-0j)
s=  1 force(s,n)=  (0.0300721882679-0j)
actual force: n=  3 MOL[i].f[n]=  -0.082469677482
all forces: n= 

s=  0 force(s,n)=  (-0.082469677482-0j)
s=  1 force(s,n)=  (-0.0716346846665-0j)
actual force: n=  4 MOL[i].f[n]=  -0.138324454837
all forces: n= 

s=  0 force(s,n)=  (-0.138324454837-0j)
s=  1 force(s,n)=  (-0.0621147343299-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0551817661622
all forces: n= 

s=  0 force(s,n)=  (-0.0551817661622-0j)
s=  1 force(s,n)=  (-0.0238674329598-0j)
actual force: n=  6 MOL[i].f[n]=  0.126680828056
all forces: n= 

s=  0 force(s,n)=  (0.126680828056-0j)
s=  1 force(s,n)=  (0.0441531790441-0j)
actual force: n=  7 MOL[i].f[n]=  0.112921364297
all forces: n= 

s=  0 force(s,n)=  (0.112921364297-0j)
s=  1 force(s,n)=  (0.0379376606082-0j)
actual force: n=  8 MOL[i].f[n]=  0.00305383946276
all forces: n= 

s=  0 force(s,n)=  (0.00305383946276-0j)
s=  1 force(s,n)=  (0.00447166629554-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0695153108622
all forces: n= 

s=  0 force(s,n)=  (-0.0695153108622-0j)
s=  1 force(s,n)=  (-0.0656665234228-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0865622074799
all forces: n= 

s=  0 force(s,n)=  (-0.0865622074799-0j)
s=  1 force(s,n)=  (-0.0756492183845-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0362909349295
all forces: n= 

s=  0 force(s,n)=  (-0.0362909349295-0j)
s=  1 force(s,n)=  (-0.0244487270332-0j)
actual force: n=  12 MOL[i].f[n]=  -0.108660228903
all forces: n= 

s=  0 force(s,n)=  (-0.108660228903-0j)
s=  1 force(s,n)=  (-0.162997591908-0j)
actual force: n=  13 MOL[i].f[n]=  0.014079745726
all forces: n= 

s=  0 force(s,n)=  (0.014079745726-0j)
s=  1 force(s,n)=  (-0.0559157010016-0j)
actual force: n=  14 MOL[i].f[n]=  0.0565869153195
all forces: n= 

s=  0 force(s,n)=  (0.0565869153195-0j)
s=  1 force(s,n)=  (0.0402744197223-0j)
actual force: n=  15 MOL[i].f[n]=  0.100445783388
all forces: n= 

s=  0 force(s,n)=  (0.100445783388-0j)
s=  1 force(s,n)=  (0.158193916798-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0522284437968
all forces: n= 

s=  0 force(s,n)=  (-0.0522284437968-0j)
s=  1 force(s,n)=  (0.0301719771292-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0799770721571
all forces: n= 

s=  0 force(s,n)=  (-0.0799770721571-0j)
s=  1 force(s,n)=  (-0.0649342433622-0j)
actual force: n=  18 MOL[i].f[n]=  0.0987976129769
all forces: n= 

s=  0 force(s,n)=  (0.0987976129769-0j)
s=  1 force(s,n)=  (0.0968950330046-0j)
actual force: n=  19 MOL[i].f[n]=  0.037250458816
all forces: n= 

s=  0 force(s,n)=  (0.037250458816-0j)
s=  1 force(s,n)=  (0.0375433781967-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00852760202098
all forces: n= 

s=  0 force(s,n)=  (-0.00852760202098-0j)
s=  1 force(s,n)=  (-0.00383051299828-0j)
actual force: n=  21 MOL[i].f[n]=  0.0149838171063
all forces: n= 

s=  0 force(s,n)=  (0.0149838171063-0j)
s=  1 force(s,n)=  (0.0158115632508-0j)
actual force: n=  22 MOL[i].f[n]=  0.0262179363969
all forces: n= 

s=  0 force(s,n)=  (0.0262179363969-0j)
s=  1 force(s,n)=  (0.0196293149732-0j)
actual force: n=  23 MOL[i].f[n]=  0.0283093749136
all forces: n= 

s=  0 force(s,n)=  (0.0283093749136-0j)
s=  1 force(s,n)=  (0.0341232885432-0j)
actual force: n=  24 MOL[i].f[n]=  0.0846700734886
all forces: n= 

s=  0 force(s,n)=  (0.0846700734886-0j)
s=  1 force(s,n)=  (0.0810090187069-0j)
actual force: n=  25 MOL[i].f[n]=  0.0287829923072
all forces: n= 

s=  0 force(s,n)=  (0.0287829923072-0j)
s=  1 force(s,n)=  (0.0311477101535-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00640972355327
all forces: n= 

s=  0 force(s,n)=  (-0.00640972355327-0j)
s=  1 force(s,n)=  (-0.00700211738662-0j)
actual force: n=  27 MOL[i].f[n]=  0.0219238082698
all forces: n= 

s=  0 force(s,n)=  (0.0219238082698-0j)
s=  1 force(s,n)=  (0.024982689121-0j)
actual force: n=  28 MOL[i].f[n]=  0.021533292319
all forces: n= 

s=  0 force(s,n)=  (0.021533292319-0j)
s=  1 force(s,n)=  (0.0176159735016-0j)
actual force: n=  29 MOL[i].f[n]=  -0.022431603227
all forces: n= 

s=  0 force(s,n)=  (-0.022431603227-0j)
s=  1 force(s,n)=  (-0.0186125372436-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0183361403174
all forces: n= 

s=  0 force(s,n)=  (-0.0183361403174-0j)
s=  1 force(s,n)=  (-0.0169051513068-0j)
actual force: n=  31 MOL[i].f[n]=  -0.000587456024282
all forces: n= 

s=  0 force(s,n)=  (-0.000587456024282-0j)
s=  1 force(s,n)=  (0.000103001004101-0j)
actual force: n=  32 MOL[i].f[n]=  0.0235179927751
all forces: n= 

s=  0 force(s,n)=  (0.0235179927751-0j)
s=  1 force(s,n)=  (0.0211175107764-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0585200572868
all forces: n= 

s=  0 force(s,n)=  (-0.0585200572868-0j)
s=  1 force(s,n)=  (0.0608682207327-0j)
actual force: n=  34 MOL[i].f[n]=  0.0500991142547
all forces: n= 

s=  0 force(s,n)=  (0.0500991142547-0j)
s=  1 force(s,n)=  (0.0763240952872-0j)
actual force: n=  35 MOL[i].f[n]=  0.0811327532321
all forces: n= 

s=  0 force(s,n)=  (0.0811327532321-0j)
s=  1 force(s,n)=  (0.141371885106-0j)
actual force: n=  36 MOL[i].f[n]=  0.00488534265846
all forces: n= 

s=  0 force(s,n)=  (0.00488534265846-0j)
s=  1 force(s,n)=  (-0.00838446536304-0j)
actual force: n=  37 MOL[i].f[n]=  -0.035034862334
all forces: n= 

s=  0 force(s,n)=  (-0.035034862334-0j)
s=  1 force(s,n)=  (-0.0308751642771-0j)
actual force: n=  38 MOL[i].f[n]=  -0.019442896138
all forces: n= 

s=  0 force(s,n)=  (-0.019442896138-0j)
s=  1 force(s,n)=  (-0.0153942927123-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0212204940463
all forces: n= 

s=  0 force(s,n)=  (-0.0212204940463-0j)
s=  1 force(s,n)=  (-0.123474329306-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0348999881015
all forces: n= 

s=  0 force(s,n)=  (-0.0348999881015-0j)
s=  1 force(s,n)=  (-0.0603473600821-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0173254279324
all forces: n= 

s=  0 force(s,n)=  (-0.0173254279324-0j)
s=  1 force(s,n)=  (-0.0906023965532-0j)
actual force: n=  42 MOL[i].f[n]=  -0.00661619260466
all forces: n= 

s=  0 force(s,n)=  (-0.00661619260466-0j)
s=  1 force(s,n)=  (0.00766332722423-0j)
actual force: n=  43 MOL[i].f[n]=  0.025271242847
all forces: n= 

s=  0 force(s,n)=  (0.025271242847-0j)
s=  1 force(s,n)=  (0.0295402710819-0j)
actual force: n=  44 MOL[i].f[n]=  0.00280175226223
all forces: n= 

s=  0 force(s,n)=  (0.00280175226223-0j)
s=  1 force(s,n)=  (0.0053840427724-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0504121056053
all forces: n= 

s=  0 force(s,n)=  (-0.0504121056053-0j)
s=  1 force(s,n)=  (-0.018664346643-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0469534012081
all forces: n= 

s=  0 force(s,n)=  (-0.0469534012081-0j)
s=  1 force(s,n)=  (-0.0304674563255-0j)
actual force: n=  47 MOL[i].f[n]=  -0.139487341674
all forces: n= 

s=  0 force(s,n)=  (-0.139487341674-0j)
s=  1 force(s,n)=  (-0.150303686472-0j)
actual force: n=  48 MOL[i].f[n]=  0.064596421499
all forces: n= 

s=  0 force(s,n)=  (0.064596421499-0j)
s=  1 force(s,n)=  (0.0537390974789-0j)
actual force: n=  49 MOL[i].f[n]=  0.0658529150408
all forces: n= 

s=  0 force(s,n)=  (0.0658529150408-0j)
s=  1 force(s,n)=  (0.0683620272629-0j)
actual force: n=  50 MOL[i].f[n]=  0.188931896238
all forces: n= 

s=  0 force(s,n)=  (0.188931896238-0j)
s=  1 force(s,n)=  (0.191685416974-0j)
actual force: n=  51 MOL[i].f[n]=  0.0436138880007
all forces: n= 

s=  0 force(s,n)=  (0.0436138880007-0j)
s=  1 force(s,n)=  (0.0429885296037-0j)
actual force: n=  52 MOL[i].f[n]=  0.0487848368191
all forces: n= 

s=  0 force(s,n)=  (0.0487848368191-0j)
s=  1 force(s,n)=  (0.0447330075972-0j)
actual force: n=  53 MOL[i].f[n]=  0.0684692472143
all forces: n= 

s=  0 force(s,n)=  (0.0684692472143-0j)
s=  1 force(s,n)=  (0.0801748757555-0j)
actual force: n=  54 MOL[i].f[n]=  0.0904911704973
all forces: n= 

s=  0 force(s,n)=  (0.0904911704973-0j)
s=  1 force(s,n)=  (0.0919421530341-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0530680745062
all forces: n= 

s=  0 force(s,n)=  (-0.0530680745062-0j)
s=  1 force(s,n)=  (-0.051012949591-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0466161938985
all forces: n= 

s=  0 force(s,n)=  (-0.0466161938985-0j)
s=  1 force(s,n)=  (-0.0545316305298-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0394165944716
all forces: n= 

s=  0 force(s,n)=  (-0.0394165944716-0j)
s=  1 force(s,n)=  (-0.0363888359161-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00709856388016
all forces: n= 

s=  0 force(s,n)=  (-0.00709856388016-0j)
s=  1 force(s,n)=  (-0.00943533032751-0j)
actual force: n=  59 MOL[i].f[n]=  -0.094390492836
all forces: n= 

s=  0 force(s,n)=  (-0.094390492836-0j)
s=  1 force(s,n)=  (-0.0964472159183-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0407799212743
all forces: n= 

s=  0 force(s,n)=  (-0.0407799212743-0j)
s=  1 force(s,n)=  (-0.0333444088073-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0535849453171
all forces: n= 

s=  0 force(s,n)=  (-0.0535849453171-0j)
s=  1 force(s,n)=  (-0.0528582300602-0j)
actual force: n=  62 MOL[i].f[n]=  0.0043516481688
all forces: n= 

s=  0 force(s,n)=  (0.0043516481688-0j)
s=  1 force(s,n)=  (0.0016550154075-0j)
actual force: n=  63 MOL[i].f[n]=  0.00951966151633
all forces: n= 

s=  0 force(s,n)=  (0.00951966151633-0j)
s=  1 force(s,n)=  (0.00898696232084-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00460695110632
all forces: n= 

s=  0 force(s,n)=  (-0.00460695110632-0j)
s=  1 force(s,n)=  (-0.00346327759227-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00134673458251
all forces: n= 

s=  0 force(s,n)=  (-0.00134673458251-0j)
s=  1 force(s,n)=  (-0.00198057564975-0j)
actual force: n=  66 MOL[i].f[n]=  -0.013381594576
all forces: n= 

s=  0 force(s,n)=  (-0.013381594576-0j)
s=  1 force(s,n)=  (-0.0133265620677-0j)
actual force: n=  67 MOL[i].f[n]=  0.034221175247
all forces: n= 

s=  0 force(s,n)=  (0.034221175247-0j)
s=  1 force(s,n)=  (0.0329991242414-0j)
actual force: n=  68 MOL[i].f[n]=  0.0107308205966
all forces: n= 

s=  0 force(s,n)=  (0.0107308205966-0j)
s=  1 force(s,n)=  (0.0100909646992-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0334098829571
all forces: n= 

s=  0 force(s,n)=  (-0.0334098829571-0j)
s=  1 force(s,n)=  (-0.0330373938712-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00408876367942
all forces: n= 

s=  0 force(s,n)=  (-0.00408876367942-0j)
s=  1 force(s,n)=  (-0.00459617228936-0j)
actual force: n=  71 MOL[i].f[n]=  0.000904917469949
all forces: n= 

s=  0 force(s,n)=  (0.000904917469949-0j)
s=  1 force(s,n)=  (0.000801040964282-0j)
actual force: n=  72 MOL[i].f[n]=  0.000363850225022
all forces: n= 

s=  0 force(s,n)=  (0.000363850225022-0j)
s=  1 force(s,n)=  (0.000341354861918-0j)
actual force: n=  73 MOL[i].f[n]=  0.00471428129106
all forces: n= 

s=  0 force(s,n)=  (0.00471428129106-0j)
s=  1 force(s,n)=  (0.00546328295106-0j)
actual force: n=  74 MOL[i].f[n]=  0.0133570095467
all forces: n= 

s=  0 force(s,n)=  (0.0133570095467-0j)
s=  1 force(s,n)=  (0.0132235017965-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00127260781679
all forces: n= 

s=  0 force(s,n)=  (-0.00127260781679-0j)
s=  1 force(s,n)=  (-0.00094248386346-0j)
actual force: n=  76 MOL[i].f[n]=  0.0149798411367
all forces: n= 

s=  0 force(s,n)=  (0.0149798411367-0j)
s=  1 force(s,n)=  (0.0132524543748-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0217777237161
all forces: n= 

s=  0 force(s,n)=  (-0.0217777237161-0j)
s=  1 force(s,n)=  (-0.0224904482613-0j)
half  4.72837897872 6.01717444714 -0.082469677482 -113.560011142
end  4.72837897872 5.19247767232 -0.082469677482 0.209292592155
Hopping probability matrix = 

     0.82683173     0.17316827
     0.26983444     0.73016556
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.72837897872 5.19247767232 -0.082469677482
n= 0 D(0,1,n)=  -3.94556535051
n= 1 D(0,1,n)=  -2.21930193189
n= 2 D(0,1,n)=  0.1945114901
n= 3 D(0,1,n)=  -0.256228941825
n= 4 D(0,1,n)=  -1.08567348282
n= 5 D(0,1,n)=  -0.795930242346
n= 6 D(0,1,n)=  -0.975731381323
n= 7 D(0,1,n)=  -3.30906965401
n= 8 D(0,1,n)=  -1.74824656862
n= 9 D(0,1,n)=  8.00669271984
n= 10 D(0,1,n)=  5.84528310134
n= 11 D(0,1,n)=  2.27747700165
n= 12 D(0,1,n)=  -8.09417913253
n= 13 D(0,1,n)=  -3.63414633398
n= 14 D(0,1,n)=  -4.85768712408
n= 15 D(0,1,n)=  5.00717073071
n= 16 D(0,1,n)=  1.94064342705
n= 17 D(0,1,n)=  0.452558343949
n= 18 D(0,1,n)=  2.09289324685
n= 19 D(0,1,n)=  0.978915987223
n= 20 D(0,1,n)=  0.764653838729
n= 21 D(0,1,n)=  1.38719622626
n= 22 D(0,1,n)=  1.79212126188
n= 23 D(0,1,n)=  1.00339230642
n= 24 D(0,1,n)=  1.5250488638
n= 25 D(0,1,n)=  0.504662463705
n= 26 D(0,1,n)=  0.357548281736
n= 27 D(0,1,n)=  -0.213217713806
n= 28 D(0,1,n)=  0.548822221681
n= 29 D(0,1,n)=  -0.206595751757
n= 30 D(0,1,n)=  -2.57214955617
n= 31 D(0,1,n)=  -0.622716103723
n= 32 D(0,1,n)=  0.78306141181
n= 33 D(0,1,n)=  -2.38580894466
n= 34 D(0,1,n)=  3.15276470005
n= 35 D(0,1,n)=  -1.21904508588
n= 36 D(0,1,n)=  -1.42726983818
n= 37 D(0,1,n)=  -2.60454105974
n= 38 D(0,1,n)=  -0.798795178424
n= 39 D(0,1,n)=  4.45375814843
n= 40 D(0,1,n)=  -2.52412599898
n= 41 D(0,1,n)=  4.89171667566
n= 42 D(0,1,n)=  0.285394910301
n= 43 D(0,1,n)=  0.052424421892
n= 44 D(0,1,n)=  0.0457247647656
n= 45 D(0,1,n)=  -2.21307341298
n= 46 D(0,1,n)=  0.43790157963
n= 47 D(0,1,n)=  0.726067383099
n= 48 D(0,1,n)=  3.10305371629
n= 49 D(0,1,n)=  3.89804779779
n= 50 D(0,1,n)=  -4.02279970752
n= 51 D(0,1,n)=  0.983342556896
n= 52 D(0,1,n)=  -5.98244784183
n= 53 D(0,1,n)=  1.34191328691
n= 54 D(0,1,n)=  -4.64440218177
n= 55 D(0,1,n)=  1.72034109433
n= 56 D(0,1,n)=  3.23419268364
n= 57 D(0,1,n)=  -1.7650523896
n= 58 D(0,1,n)=  -4.55313862804
n= 59 D(0,1,n)=  1.23272288234
n= 60 D(0,1,n)=  1.56197962195
n= 61 D(0,1,n)=  5.40336715157
n= 62 D(0,1,n)=  -3.59272270746
n= 63 D(0,1,n)=  -0.927956706322
n= 64 D(0,1,n)=  0.520583344787
n= 65 D(0,1,n)=  -0.439911499318
n= 66 D(0,1,n)=  -3.23249322974
n= 67 D(0,1,n)=  -0.0440129525844
n= 68 D(0,1,n)=  0.322233781701
n= 69 D(0,1,n)=  4.30195123783
n= 70 D(0,1,n)=  0.0167259517896
n= 71 D(0,1,n)=  0.0599265338684
n= 72 D(0,1,n)=  -0.0284183332235
n= 73 D(0,1,n)=  -0.0270945905821
n= 74 D(0,1,n)=  -0.0240530934733
n= 75 D(0,1,n)=  -0.0269348665336
n= 76 D(0,1,n)=  -0.206335926528
n= 77 D(0,1,n)=  0.0180862924904
v=  [-0.00027294138999814051, -3.3140397717412367e-05, -0.00014930835483084438, 0.00019949355952551088, 0.00023170875434810201, -0.00014925911417138071, -4.9859402743680526e-05, -0.00038961488056793653, 0.00010665786204648081, 0.00023419535352439487, 0.00037231624029194094, 0.00053540553536016546, 6.7472318222503057e-05, -0.00078719529538637451, -4.9198933631813005e-06, -0.00033227726725593718, 0.00021134790085359484, 2.5075541744374763e-05, -0.00095319188572479607, 0.00025403885448042418, -0.0024615334185737595, 0.00085717255193819622, 0.0012512115129654675, -0.0011446476048074671, 0.0018382895263491762, 0.00045829971976086773, -0.0030744201009797003, 0.00094576955859757678, -0.001690848545887195, 0.0007959568761533079, 0.00099020331180368491, 0.00067510848007016982, 0.0021734425496256959, -0.00045400797421530828, -0.00031437839752031428, -0.00052095489093570088, 0.0015772333460251911, 0.001228955463718001, 0.0026410495504513042, -0.0004571764282712184, 0.00024691377817814928, 1.9510089046121597e-07, 0.0014918905818372269, -0.0029846203009077773, -0.0028899476112828645, 0.00049035783143741888, 0.00067563875456368063, -0.00023385400776958652, 0.00015166199619413197, 5.4312572716912324e-05, 0.0016282939365016005, 0.00014058399012696838, -0.00048805262260443236, 0.00050770429896511817, 4.6326801499232384e-05, 0.00073280397276440394, -0.0012450349226757801, 0.00063626275096789428, 0.001009803444509386, -0.0018912970263221961, -0.00012344482894918559, 0.0006443411093904728, 0.0001004260521946448, -0.00055449329756746425, -0.0035120800411010608, -0.0019621841154174014, -0.00015191772936621155, -0.00088528495976510188, 1.7469367279784387e-05, 0.00087064424886754404, 0.0023538037886985295, 0.0016160847815379004, -0.00030330212735627372, 0.0012668744183233233, -0.00031274088094936298, 0.00050327395214108054, -0.0034147486492083238, 0.0001785271417382296]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999703
Pold_max = 1.9998736
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998736
den_err = 1.9987791
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999868
Pold_max = 1.9999703
den_err = 1.9998733
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999894
Pold_max = 1.9999868
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999958
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999895
Pold_max = 1.9999894
den_err = 1.9999958
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999747
Pold_max = 1.9999998
den_err = 0.39999917
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998745
Pold_max = 1.6006572
den_err = 0.31999229
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9229797
Pold_max = 1.5377641
den_err = 0.25597250
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5490505
Pold_max = 1.4682467
den_err = 0.18833953
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5196352
Pold_max = 1.4082705
den_err = 0.12941226
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4992532
Pold_max = 1.3511697
den_err = 0.10552531
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4853434
Pold_max = 1.3657052
den_err = 0.085469112
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4758663
Pold_max = 1.3875646
den_err = 0.068986148
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4712061
Pold_max = 1.4036242
den_err = 0.055576221
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4682821
Pold_max = 1.4173641
den_err = 0.044723768
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4661613
Pold_max = 1.4281325
den_err = 0.035966703
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4646029
Pold_max = 1.4361624
den_err = 0.028912438
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4634421
Pold_max = 1.4421622
den_err = 0.023235627
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4625648
Pold_max = 1.4466503
den_err = 0.018670101
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4618910
Pold_max = 1.4500087
den_err = 0.014999668
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4613646
Pold_max = 1.4525199
den_err = 0.012049466
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4609456
Pold_max = 1.4543941
den_err = 0.0096784290
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4606055
Pold_max = 1.4557882
den_err = 0.0077729418
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4603240
Pold_max = 1.4568197
den_err = 0.0062415920
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4600865
Pold_max = 1.4575769
den_err = 0.0050108818
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4598826
Pold_max = 1.4581263
den_err = 0.0040217429
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4597045
Pold_max = 1.4585183
den_err = 0.0032267161
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4595468
Pold_max = 1.4587912
den_err = 0.0025876757
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4594055
Pold_max = 1.4589738
den_err = 0.0021452784
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4592776
Pold_max = 1.4590884
den_err = 0.0017960046
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4591609
Pold_max = 1.4591518
den_err = 0.0015034529
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4590539
Pold_max = 1.4591770
den_err = 0.0012584301
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4589552
Pold_max = 1.4591738
den_err = 0.0010532250
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4588640
Pold_max = 1.4591498
den_err = 0.00088137253
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4587794
Pold_max = 1.4591109
den_err = 0.00073745455
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4587009
Pold_max = 1.4590615
den_err = 0.00061877001
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4586280
Pold_max = 1.4590051
den_err = 0.00055204431
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4585601
Pold_max = 1.4589443
den_err = 0.00049312277
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4584971
Pold_max = 1.4588810
den_err = 0.00044103061
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4584384
Pold_max = 1.4588168
den_err = 0.00039491688
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4583839
Pold_max = 1.4587529
den_err = 0.00035404016
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4583332
Pold_max = 1.4586900
den_err = 0.00031775525
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4582862
Pold_max = 1.4586288
den_err = 0.00028550102
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4582425
Pold_max = 1.4585697
den_err = 0.00025678946
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4582019
Pold_max = 1.4585130
den_err = 0.00023119604
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4581643
Pold_max = 1.4584589
den_err = 0.00020835117
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4581294
Pold_max = 1.4584075
den_err = 0.00018793281
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4580970
Pold_max = 1.4583588
den_err = 0.00016966002
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4580670
Pold_max = 1.4583129
den_err = 0.00015328736
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4580393
Pold_max = 1.4582698
den_err = 0.00013860010
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4580136
Pold_max = 1.4582292
den_err = 0.00012541007
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4579898
Pold_max = 1.4581912
den_err = 0.00011355214
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4579678
Pold_max = 1.4581557
den_err = 0.00010288107
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4579474
Pold_max = 1.4581225
den_err = 9.3268978e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4579286
Pold_max = 1.4580916
den_err = 8.4603025e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4579112
Pold_max = 1.4580627
den_err = 7.6783484e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4578951
Pold_max = 1.4580359
den_err = 6.9722073e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4578802
Pold_max = 1.4580110
den_err = 6.3340507e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4578664
Pold_max = 1.4579878
den_err = 5.7569260e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4578537
Pold_max = 1.4579663
den_err = 5.2346490e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4578502
Pold_max = 1.4579463
den_err = 4.7617105e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4578547
Pold_max = 1.4579278
den_err = 4.3331961e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4578586
Pold_max = 1.4579106
den_err = 3.9447158e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4578620
Pold_max = 1.4578947
den_err = 3.5923433e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4578651
Pold_max = 1.4578800
den_err = 3.2725627e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4578677
Pold_max = 1.4578663
den_err = 2.9822217e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4578700
Pold_max = 1.4578537
den_err = 2.7184915e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4578720
Pold_max = 1.4578458
den_err = 2.4788305e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4578737
Pold_max = 1.4578506
den_err = 2.2609534e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4578752
Pold_max = 1.4578549
den_err = 2.0628030e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4578764
Pold_max = 1.4578587
den_err = 1.8825264e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4578775
Pold_max = 1.4578620
den_err = 1.7184529e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4578784
Pold_max = 1.4578649
den_err = 1.5690754e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4578792
Pold_max = 1.4578674
den_err = 1.4330331e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4578798
Pold_max = 1.4578696
den_err = 1.3090964e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4578804
Pold_max = 1.4578715
den_err = 1.1961539e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4578808
Pold_max = 1.4578732
den_err = 1.1057117e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4578812
Pold_max = 1.4578746
den_err = 1.0263848e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4578814
Pold_max = 1.4578759
den_err = 9.5266936e-06
Using constant lamb_min = 0.20000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.031000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.063000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.5220000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1040000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.67138
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7920000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.97956
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 2.7620000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.18
actual force: n=  0 MOL[i].f[n]=  -0.137497678619
all forces: n= 

s=  0 force(s,n)=  (-0.137497678619-0j)
s=  1 force(s,n)=  (-0.12295546851-0j)
actual force: n=  1 MOL[i].f[n]=  0.0324096692871
all forces: n= 

s=  0 force(s,n)=  (0.0324096692871-0j)
s=  1 force(s,n)=  (-0.00712763496051-0j)
actual force: n=  2 MOL[i].f[n]=  0.0622365070279
all forces: n= 

s=  0 force(s,n)=  (0.0622365070279-0j)
s=  1 force(s,n)=  (0.0254689223678-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0901361605335
all forces: n= 

s=  0 force(s,n)=  (-0.0901361605335-0j)
s=  1 force(s,n)=  (-0.0822370082038-0j)
actual force: n=  4 MOL[i].f[n]=  -0.143086224567
all forces: n= 

s=  0 force(s,n)=  (-0.143086224567-0j)
s=  1 force(s,n)=  (-0.0702962418566-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0552745267589
all forces: n= 

s=  0 force(s,n)=  (-0.0552745267589-0j)
s=  1 force(s,n)=  (-0.0242659551455-0j)
actual force: n=  6 MOL[i].f[n]=  0.135337904991
all forces: n= 

s=  0 force(s,n)=  (0.135337904991-0j)
s=  1 force(s,n)=  (0.0579645952848-0j)
actual force: n=  7 MOL[i].f[n]=  0.129593270836
all forces: n= 

s=  0 force(s,n)=  (0.129593270836-0j)
s=  1 force(s,n)=  (0.0578546349706-0j)
actual force: n=  8 MOL[i].f[n]=  0.0150949030164
all forces: n= 

s=  0 force(s,n)=  (0.0150949030164-0j)
s=  1 force(s,n)=  (0.0169719597277-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0544492725005
all forces: n= 

s=  0 force(s,n)=  (-0.0544492725005-0j)
s=  1 force(s,n)=  (-0.0505271675557-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0975078957625
all forces: n= 

s=  0 force(s,n)=  (-0.0975078957625-0j)
s=  1 force(s,n)=  (-0.0866753469456-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0641054446895
all forces: n= 

s=  0 force(s,n)=  (-0.0641054446895-0j)
s=  1 force(s,n)=  (-0.0528673990292-0j)
actual force: n=  12 MOL[i].f[n]=  -0.100470438046
all forces: n= 

s=  0 force(s,n)=  (-0.100470438046-0j)
s=  1 force(s,n)=  (-0.153343349478-0j)
actual force: n=  13 MOL[i].f[n]=  0.0255742737635
all forces: n= 

s=  0 force(s,n)=  (0.0255742737635-0j)
s=  1 force(s,n)=  (-0.0429286773605-0j)
actual force: n=  14 MOL[i].f[n]=  0.0618720885696
all forces: n= 

s=  0 force(s,n)=  (0.0618720885696-0j)
s=  1 force(s,n)=  (0.0457388521341-0j)
actual force: n=  15 MOL[i].f[n]=  0.0864536461551
all forces: n= 

s=  0 force(s,n)=  (0.0864536461551-0j)
s=  1 force(s,n)=  (0.141703439016-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0675923675337
all forces: n= 

s=  0 force(s,n)=  (-0.0675923675337-0j)
s=  1 force(s,n)=  (0.0135545006608-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0807218390104
all forces: n= 

s=  0 force(s,n)=  (-0.0807218390104-0j)
s=  1 force(s,n)=  (-0.0659743175638-0j)
actual force: n=  18 MOL[i].f[n]=  0.123668083034
all forces: n= 

s=  0 force(s,n)=  (0.123668083034-0j)
s=  1 force(s,n)=  (0.121859994861-0j)
actual force: n=  19 MOL[i].f[n]=  0.0426920239126
all forces: n= 

s=  0 force(s,n)=  (0.0426920239126-0j)
s=  1 force(s,n)=  (0.0427975478747-0j)
actual force: n=  20 MOL[i].f[n]=  0.000309625781499
all forces: n= 

s=  0 force(s,n)=  (0.000309625781499-0j)
s=  1 force(s,n)=  (0.0047313502672-0j)
actual force: n=  21 MOL[i].f[n]=  0.0147609933262
all forces: n= 

s=  0 force(s,n)=  (0.0147609933262-0j)
s=  1 force(s,n)=  (0.0153518760346-0j)
actual force: n=  22 MOL[i].f[n]=  0.0278150181772
all forces: n= 

s=  0 force(s,n)=  (0.0278150181772-0j)
s=  1 force(s,n)=  (0.0218514309493-0j)
actual force: n=  23 MOL[i].f[n]=  0.0328535884132
all forces: n= 

s=  0 force(s,n)=  (0.0328535884132-0j)
s=  1 force(s,n)=  (0.0380665685657-0j)
actual force: n=  24 MOL[i].f[n]=  0.0696826396923
all forces: n= 

s=  0 force(s,n)=  (0.0696826396923-0j)
s=  1 force(s,n)=  (0.0662768913589-0j)
actual force: n=  25 MOL[i].f[n]=  0.0227972014744
all forces: n= 

s=  0 force(s,n)=  (0.0227972014744-0j)
s=  1 force(s,n)=  (0.0252469442387-0j)
actual force: n=  26 MOL[i].f[n]=  6.78901574749e-05
all forces: n= 

s=  0 force(s,n)=  (6.78901574749e-05-0j)
s=  1 force(s,n)=  (-0.000629429453342-0j)
actual force: n=  27 MOL[i].f[n]=  0.0213785947046
all forces: n= 

s=  0 force(s,n)=  (0.0213785947046-0j)
s=  1 force(s,n)=  (0.0244996858566-0j)
actual force: n=  28 MOL[i].f[n]=  0.0244857223036
all forces: n= 

s=  0 force(s,n)=  (0.0244857223036-0j)
s=  1 force(s,n)=  (0.0206817449878-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0209056653055
all forces: n= 

s=  0 force(s,n)=  (-0.0209056653055-0j)
s=  1 force(s,n)=  (-0.017090573664-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0150862810403
all forces: n= 

s=  0 force(s,n)=  (-0.0150862810403-0j)
s=  1 force(s,n)=  (-0.0134360837291-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00181029971542
all forces: n= 

s=  0 force(s,n)=  (-0.00181029971542-0j)
s=  1 force(s,n)=  (-0.00150829702304-0j)
actual force: n=  32 MOL[i].f[n]=  0.0154607212795
all forces: n= 

s=  0 force(s,n)=  (0.0154607212795-0j)
s=  1 force(s,n)=  (0.0133666244681-0j)
actual force: n=  33 MOL[i].f[n]=  -0.061620491483
all forces: n= 

s=  0 force(s,n)=  (-0.061620491483-0j)
s=  1 force(s,n)=  (0.0512265748413-0j)
actual force: n=  34 MOL[i].f[n]=  0.0687017682293
all forces: n= 

s=  0 force(s,n)=  (0.0687017682293-0j)
s=  1 force(s,n)=  (0.0922338063672-0j)
actual force: n=  35 MOL[i].f[n]=  0.101048418071
all forces: n= 

s=  0 force(s,n)=  (0.101048418071-0j)
s=  1 force(s,n)=  (0.157211379113-0j)
actual force: n=  36 MOL[i].f[n]=  0.00776234025612
all forces: n= 

s=  0 force(s,n)=  (0.00776234025612-0j)
s=  1 force(s,n)=  (-0.00436412073566-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0503816298003
all forces: n= 

s=  0 force(s,n)=  (-0.0503816298003-0j)
s=  1 force(s,n)=  (-0.0456121739244-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0267658387741
all forces: n= 

s=  0 force(s,n)=  (-0.0267658387741-0j)
s=  1 force(s,n)=  (-0.0217816237829-0j)
actual force: n=  39 MOL[i].f[n]=  0.00845483026491
all forces: n= 

s=  0 force(s,n)=  (0.00845483026491-0j)
s=  1 force(s,n)=  (-0.0935143499113-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0824605875485
all forces: n= 

s=  0 force(s,n)=  (-0.0824605875485-0j)
s=  1 force(s,n)=  (-0.106235625832-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0420688500058
all forces: n= 

s=  0 force(s,n)=  (-0.0420688500058-0j)
s=  1 force(s,n)=  (-0.106395526767-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0296738077366
all forces: n= 

s=  0 force(s,n)=  (-0.0296738077366-0j)
s=  1 force(s,n)=  (-0.0151910117549-0j)
actual force: n=  43 MOL[i].f[n]=  0.0724266860093
all forces: n= 

s=  0 force(s,n)=  (0.0724266860093-0j)
s=  1 force(s,n)=  (0.0758918855894-0j)
actual force: n=  44 MOL[i].f[n]=  0.00937416946958
all forces: n= 

s=  0 force(s,n)=  (0.00937416946958-0j)
s=  1 force(s,n)=  (0.011207961626-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0518095265479
all forces: n= 

s=  0 force(s,n)=  (-0.0518095265479-0j)
s=  1 force(s,n)=  (-0.0161082250662-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0537121481391
all forces: n= 

s=  0 force(s,n)=  (-0.0537121481391-0j)
s=  1 force(s,n)=  (-0.0358238507224-0j)
actual force: n=  47 MOL[i].f[n]=  -0.109687134973
all forces: n= 

s=  0 force(s,n)=  (-0.109687134973-0j)
s=  1 force(s,n)=  (-0.126812100097-0j)
actual force: n=  48 MOL[i].f[n]=  0.0780930753746
all forces: n= 

s=  0 force(s,n)=  (0.0780930753746-0j)
s=  1 force(s,n)=  (0.0629519535355-0j)
actual force: n=  49 MOL[i].f[n]=  0.058332544488
all forces: n= 

s=  0 force(s,n)=  (0.058332544488-0j)
s=  1 force(s,n)=  (0.060304654273-0j)
actual force: n=  50 MOL[i].f[n]=  0.0960877784933
all forces: n= 

s=  0 force(s,n)=  (0.0960877784933-0j)
s=  1 force(s,n)=  (0.101049114727-0j)
actual force: n=  51 MOL[i].f[n]=  0.0219410759627
all forces: n= 

s=  0 force(s,n)=  (0.0219410759627-0j)
s=  1 force(s,n)=  (0.0211311754138-0j)
actual force: n=  52 MOL[i].f[n]=  0.047399540239
all forces: n= 

s=  0 force(s,n)=  (0.047399540239-0j)
s=  1 force(s,n)=  (0.0415607717378-0j)
actual force: n=  53 MOL[i].f[n]=  0.0418461430856
all forces: n= 

s=  0 force(s,n)=  (0.0418461430856-0j)
s=  1 force(s,n)=  (0.058198280614-0j)
actual force: n=  54 MOL[i].f[n]=  0.0955090271777
all forces: n= 

s=  0 force(s,n)=  (0.0955090271777-0j)
s=  1 force(s,n)=  (0.0967952284506-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0538605515854
all forces: n= 

s=  0 force(s,n)=  (-0.0538605515854-0j)
s=  1 force(s,n)=  (-0.0506826906767-0j)
actual force: n=  56 MOL[i].f[n]=  0.00969192552854
all forces: n= 

s=  0 force(s,n)=  (0.00969192552854-0j)
s=  1 force(s,n)=  (-0.00129382641653-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0361683763079
all forces: n= 

s=  0 force(s,n)=  (-0.0361683763079-0j)
s=  1 force(s,n)=  (-0.0323847622193-0j)
actual force: n=  58 MOL[i].f[n]=  0.00139947928356
all forces: n= 

s=  0 force(s,n)=  (0.00139947928356-0j)
s=  1 force(s,n)=  (-0.00106506284268-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0380937079496
all forces: n= 

s=  0 force(s,n)=  (-0.0380937079496-0j)
s=  1 force(s,n)=  (-0.0405970067008-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0533838709673
all forces: n= 

s=  0 force(s,n)=  (-0.0533838709673-0j)
s=  1 force(s,n)=  (-0.0421305959216-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0574451966686
all forces: n= 

s=  0 force(s,n)=  (-0.0574451966686-0j)
s=  1 force(s,n)=  (-0.0556081741402-0j)
actual force: n=  62 MOL[i].f[n]=  -0.000872600013866
all forces: n= 

s=  0 force(s,n)=  (-0.000872600013866-0j)
s=  1 force(s,n)=  (-0.00463486143937-0j)
actual force: n=  63 MOL[i].f[n]=  0.0297507197447
all forces: n= 

s=  0 force(s,n)=  (0.0297507197447-0j)
s=  1 force(s,n)=  (0.0293091030895-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00109073621268
all forces: n= 

s=  0 force(s,n)=  (-0.00109073621268-0j)
s=  1 force(s,n)=  (0.000190858064795-0j)
actual force: n=  65 MOL[i].f[n]=  0.0058301794058
all forces: n= 

s=  0 force(s,n)=  (0.0058301794058-0j)
s=  1 force(s,n)=  (0.00513070345119-0j)
actual force: n=  66 MOL[i].f[n]=  -0.00896783289095
all forces: n= 

s=  0 force(s,n)=  (-0.00896783289095-0j)
s=  1 force(s,n)=  (-0.0101264670855-0j)
actual force: n=  67 MOL[i].f[n]=  0.03933616719
all forces: n= 

s=  0 force(s,n)=  (0.03933616719-0j)
s=  1 force(s,n)=  (0.0373126293071-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0024247286702
all forces: n= 

s=  0 force(s,n)=  (-0.0024247286702-0j)
s=  1 force(s,n)=  (-0.00287547984072-0j)
actual force: n=  69 MOL[i].f[n]=  -0.055638079448
all forces: n= 

s=  0 force(s,n)=  (-0.055638079448-0j)
s=  1 force(s,n)=  (-0.0553227800025-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00528451997689
all forces: n= 

s=  0 force(s,n)=  (-0.00528451997689-0j)
s=  1 force(s,n)=  (-0.00580859855612-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00588074013452
all forces: n= 

s=  0 force(s,n)=  (-0.00588074013452-0j)
s=  1 force(s,n)=  (-0.00589193692865-0j)
actual force: n=  72 MOL[i].f[n]=  0.00258310063016
all forces: n= 

s=  0 force(s,n)=  (0.00258310063016-0j)
s=  1 force(s,n)=  (0.00260982622508-0j)
actual force: n=  73 MOL[i].f[n]=  0.00352637004964
all forces: n= 

s=  0 force(s,n)=  (0.00352637004964-0j)
s=  1 force(s,n)=  (0.00465634874012-0j)
actual force: n=  74 MOL[i].f[n]=  0.0205139008136
all forces: n= 

s=  0 force(s,n)=  (0.0205139008136-0j)
s=  1 force(s,n)=  (0.0203595089293-0j)
actual force: n=  75 MOL[i].f[n]=  -0.000474215194414
all forces: n= 

s=  0 force(s,n)=  (-0.000474215194414-0j)
s=  1 force(s,n)=  (-3.89537936021e-05-0j)
actual force: n=  76 MOL[i].f[n]=  0.017742422267
all forces: n= 

s=  0 force(s,n)=  (0.017742422267-0j)
s=  1 force(s,n)=  (0.0152346170793-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0254867628277
all forces: n= 

s=  0 force(s,n)=  (-0.0254867628277-0j)
s=  1 force(s,n)=  (-0.0263911891614-0j)
half  4.73236884991 4.3677808975 -0.0901361605335 -113.552906434
end  4.73236884991 3.46641929216 -0.0901361605335 0.202446887977
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.73236884991 3.46641929216 -0.0901361605335
n= 0 D(0,1,n)=  -1.48836583306
n= 1 D(0,1,n)=  0.35770629208
n= 2 D(0,1,n)=  3.26915883645
n= 3 D(0,1,n)=  0.861936917969
n= 4 D(0,1,n)=  2.06388831066
n= 5 D(0,1,n)=  1.79544329582
n= 6 D(0,1,n)=  -1.91825297363
n= 7 D(0,1,n)=  3.64136781092
n= 8 D(0,1,n)=  2.42023103618
n= 9 D(0,1,n)=  5.99364940414
n= 10 D(0,1,n)=  -1.48288599978
n= 11 D(0,1,n)=  1.43618340994
n= 12 D(0,1,n)=  -6.59722362633
n= 13 D(0,1,n)=  -1.54565476603
n= 14 D(0,1,n)=  -4.97427679612
n= 15 D(0,1,n)=  -0.8896808951
n= 16 D(0,1,n)=  -0.955450665078
n= 17 D(0,1,n)=  -1.4535057667
n= 18 D(0,1,n)=  1.38456025157
n= 19 D(0,1,n)=  0.120366230464
n= 20 D(0,1,n)=  1.66493315547
n= 21 D(0,1,n)=  -0.339507742993
n= 22 D(0,1,n)=  -2.6962980567
n= 23 D(0,1,n)=  -2.24411112962
n= 24 D(0,1,n)=  -1.15441048706
n= 25 D(0,1,n)=  0.298447882634
n= 26 D(0,1,n)=  0.246739134112
n= 27 D(0,1,n)=  0.10464453215
n= 28 D(0,1,n)=  -1.09926643518
n= 29 D(0,1,n)=  -0.153279956248
n= 30 D(0,1,n)=  2.78325082525
n= 31 D(0,1,n)=  0.610148398693
n= 32 D(0,1,n)=  -0.673266040997
n= 33 D(0,1,n)=  0.866901062931
n= 34 D(0,1,n)=  4.24273812372
n= 35 D(0,1,n)=  -6.08805686249
n= 36 D(0,1,n)=  -0.597643768719
n= 37 D(0,1,n)=  -2.71447366542
n= 38 D(0,1,n)=  -0.0799585902714
n= 39 D(0,1,n)=  6.86369451652
n= 40 D(0,1,n)=  -0.96903577781
n= 41 D(0,1,n)=  3.46465974197
n= 42 D(0,1,n)=  -0.11248465095
n= 43 D(0,1,n)=  -0.96925883441
n= 44 D(0,1,n)=  -0.764391741754
n= 45 D(0,1,n)=  -6.30109144805
n= 46 D(0,1,n)=  2.01414665943
n= 47 D(0,1,n)=  -0.498755719499
n= 48 D(0,1,n)=  -4.81015714017
n= 49 D(0,1,n)=  -6.86679432368
n= 50 D(0,1,n)=  2.28372169421
n= 51 D(0,1,n)=  -0.661834594266
n= 52 D(0,1,n)=  0.0409068403369
n= 53 D(0,1,n)=  1.61050492458
n= 54 D(0,1,n)=  2.69920984171
n= 55 D(0,1,n)=  -2.20158328836
n= 56 D(0,1,n)=  -6.38778590628
n= 57 D(0,1,n)=  -0.406751217271
n= 58 D(0,1,n)=  6.1755278282
n= 59 D(0,1,n)=  4.52776064903
n= 60 D(0,1,n)=  4.61535812058
n= 61 D(0,1,n)=  -0.282837854064
n= 62 D(0,1,n)=  0.025416453633
n= 63 D(0,1,n)=  -0.0306189744184
n= 64 D(0,1,n)=  0.0455690435027
n= 65 D(0,1,n)=  0.139792536531
n= 66 D(0,1,n)=  -3.9783004151
n= 67 D(0,1,n)=  1.7034934306
n= 68 D(0,1,n)=  -0.161353506717
n= 69 D(0,1,n)=  3.25980569954
n= 70 D(0,1,n)=  0.603490396631
n= 71 D(0,1,n)=  0.909484548183
n= 72 D(0,1,n)=  -0.114500102378
n= 73 D(0,1,n)=  0.0141822354734
n= 74 D(0,1,n)=  -0.134242060865
n= 75 D(0,1,n)=  -0.0321873028751
n= 76 D(0,1,n)=  -0.148439816836
n= 77 D(0,1,n)=  -0.181045338547
v=  [-0.00039854247658125471, -3.534882052358136e-06, -9.2456682959913094e-05, 0.00011715617159885157, 0.00010100265471635336, -0.00019975117113574511, 7.3768778426858673e-05, -0.00027123429556940031, 0.00012044672190051668, 0.00018445714806209697, 0.00028324493537075485, 0.00047684663029508171, -2.430520351306641e-05, -0.00076383376226419697, 5.1598890310723274e-05, -0.00025330377471964182, 0.00014960376893627462, -4.8662071810659886e-05, 0.0003929430811090267, 0.00071874425609696742, -0.0024581631222055957, 0.0010178469052072913, 0.0015539797588436295, -0.00078703420073515575, 0.0025967895011966974, 0.00070644871097694207, -0.0030736811122880473, 0.001178476924698454, -0.0014243198978136078, 0.00056839737670855497, 0.00082598818103162496, 0.0006554032522734693, 0.0023417334862699522, -0.00050227597341249704, -0.00026056355745769785, -0.00044180256928230677, 0.0016617269145097959, 0.0006805482118530207, 0.002349701689253816, -0.00045055366803972469, 0.00018232150574085693, -3.2757885517725727e-05, 0.0011688892931194033, -0.0021962512069849355, -0.0027879091790665705, 0.00044303097548506872, 0.00062657389589292696, -0.00033405077818168187, 0.00022299829234256541, 0.00010759806120269144, 0.001716067995724761, 0.00016062667746104698, -0.00044475419155182963, 0.00054592982461524209, 0.00013357218420338186, 0.00068360355082956997, -0.0012361815631885752, 0.00024256766936683972, 0.00102503686571829, -0.0023059494655701209, -0.00017220981368836353, 0.00059186619350069033, 9.9628951392688551e-05, -0.00023065481673872448, -0.0035239527743030959, -0.001898722240950736, -0.00016010964625321061, -0.00084935224154963896, 1.5254431299003083e-05, 0.00026502020752426322, 0.0022962814518976849, 0.0015520725503161612, -0.0002751849123417733, 0.0013052591810958859, -8.9445762970968612e-05, 0.00049811208952186897, -0.0032216212518727536, -9.8897896250236012e-05]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999702
Pold_max = 1.9998376
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998376
den_err = 1.9988378
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999858
Pold_max = 1.9999702
den_err = 1.9998674
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999952
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999898
Pold_max = 1.9999858
den_err = 1.9999952
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999898
Pold_max = 1.9999898
den_err = 1.9999957
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999754
Pold_max = 1.9999998
den_err = 0.39999914
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998669
Pold_max = 1.6006743
den_err = 0.31999245
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9136623
Pold_max = 1.5466574
den_err = 0.25597067
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5512798
Pold_max = 1.4753469
den_err = 0.18659964
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5216799
Pold_max = 1.4136776
den_err = 0.13026088
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5012503
Pold_max = 1.3550762
den_err = 0.10627774
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4873575
Pold_max = 1.3692118
den_err = 0.086107379
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4814595
Pold_max = 1.3919620
den_err = 0.069520443
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4774220
Pold_max = 1.4087749
den_err = 0.056021619
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4745438
Pold_max = 1.4219081
den_err = 0.045094817
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4724645
Pold_max = 1.4330109
den_err = 0.036276130
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4709425
Pold_max = 1.4413175
den_err = 0.029170998
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4698130
Pold_max = 1.4475469
den_err = 0.023452269
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4689624
Pold_max = 1.4522260
den_err = 0.018852215
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4683113
Pold_max = 1.4557434
den_err = 0.015153330
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4678041
Pold_max = 1.4583872
den_err = 0.012179658
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4674013
Pold_max = 1.4603720
den_err = 0.0097892320
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4670750
Pold_max = 1.4618584
den_err = 0.0078676934
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4668053
Pold_max = 1.4629670
den_err = 0.0063230222
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4665778
Pold_max = 1.4637886
den_err = 0.0050812238
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4663825
Pold_max = 1.4643920
den_err = 0.0040828245
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4662118
Pold_max = 1.4648291
den_err = 0.0032800347
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4660604
Pold_max = 1.4651398
den_err = 0.0026344596
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4659246
Pold_max = 1.4653542
den_err = 0.0021865170
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4658016
Pold_max = 1.4654954
den_err = 0.0018308688
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4656891
Pold_max = 1.4655813
den_err = 0.0015329832
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4655858
Pold_max = 1.4656253
den_err = 0.0012834919
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4654904
Pold_max = 1.4656381
den_err = 0.0010745385
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4654021
Pold_max = 1.4656276
den_err = 0.00089953778
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4653201
Pold_max = 1.4656002
den_err = 0.00075297206
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4652439
Pold_max = 1.4655606
den_err = 0.00063021921
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4651730
Pold_max = 1.4655125
den_err = 0.00052740825
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4651070
Pold_max = 1.4654588
den_err = 0.00046284882
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4650456
Pold_max = 1.4654016
den_err = 0.00041310246
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4649884
Pold_max = 1.4653427
den_err = 0.00036914126
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4649352
Pold_max = 1.4652833
den_err = 0.00033024127
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4648858
Pold_max = 1.4652243
den_err = 0.00029577331
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4648398
Pold_max = 1.4651665
den_err = 0.00026519079
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4647970
Pold_max = 1.4651103
den_err = 0.00023801884
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4647573
Pold_max = 1.4650562
den_err = 0.00021384469
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4647205
Pold_max = 1.4650044
den_err = 0.00019230933
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4646863
Pold_max = 1.4649550
den_err = 0.00017310018
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4646546
Pold_max = 1.4649081
den_err = 0.00015594475
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4646252
Pold_max = 1.4648637
den_err = 0.00014060520
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4645979
Pold_max = 1.4648219
den_err = 0.00012687364
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4645727
Pold_max = 1.4647825
den_err = 0.00011456805
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4645493
Pold_max = 1.4647456
den_err = 0.00010352884
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4645276
Pold_max = 1.4647110
den_err = 9.3615849e-05
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4645076
Pold_max = 1.4646787
den_err = 8.4705765e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4644890
Pold_max = 1.4646485
den_err = 7.6689943e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4644718
Pold_max = 1.4646203
den_err = 6.9472494e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4644560
Pold_max = 1.4645940
den_err = 6.2968655e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4644413
Pold_max = 1.4645696
den_err = 5.7103387e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4644277
Pold_max = 1.4645469
den_err = 5.1810154e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4644151
Pold_max = 1.4645257
den_err = 4.7029877e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4644035
Pold_max = 1.4645061
den_err = 4.2710025e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4643927
Pold_max = 1.4644879
den_err = 3.8803827e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4643828
Pold_max = 1.4644710
den_err = 3.5269587e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4643736
Pold_max = 1.4644554
den_err = 3.2070089e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4643651
Pold_max = 1.4644408
den_err = 2.9172075e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4643572
Pold_max = 1.4644274
den_err = 2.6545793e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4643499
Pold_max = 1.4644149
den_err = 2.4164600e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4643432
Pold_max = 1.4644034
den_err = 2.2004614e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4643370
Pold_max = 1.4643927
den_err = 2.0044405e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4643312
Pold_max = 1.4643828
den_err = 1.8299058e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4643259
Pold_max = 1.4643736
den_err = 1.6746054e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4643209
Pold_max = 1.4643651
den_err = 1.5457843e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4643164
Pold_max = 1.4643573
den_err = 1.4384041e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4643122
Pold_max = 1.4643500
den_err = 1.3382461e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4643082
Pold_max = 1.4643433
den_err = 1.2448676e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4643046
Pold_max = 1.4643371
den_err = 1.1578456e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4643013
Pold_max = 1.4643313
den_err = 1.0767764e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4642982
Pold_max = 1.4643260
den_err = 1.0012771e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4642953
Pold_max = 1.4643210
den_err = 9.3098475e-06
Using constant lamb_min = 0.20000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.062000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.063000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.5070000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.0730000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.65388
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7760000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.95800
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7930000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.149
actual force: n=  0 MOL[i].f[n]=  -0.131290802023
all forces: n= 

s=  0 force(s,n)=  (-0.131290802023-0j)
s=  1 force(s,n)=  (-0.121081086478-0j)
actual force: n=  1 MOL[i].f[n]=  0.0345210633115
all forces: n= 

s=  0 force(s,n)=  (0.0345210633115-0j)
s=  1 force(s,n)=  (0.00136145937485-0j)
actual force: n=  2 MOL[i].f[n]=  0.0624335457287
all forces: n= 

s=  0 force(s,n)=  (0.0624335457287-0j)
s=  1 force(s,n)=  (0.0341426489557-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0936654847589
all forces: n= 

s=  0 force(s,n)=  (-0.0936654847589-0j)
s=  1 force(s,n)=  (-0.0853523305135-0j)
actual force: n=  4 MOL[i].f[n]=  -0.139370631918
all forces: n= 

s=  0 force(s,n)=  (-0.139370631918-0j)
s=  1 force(s,n)=  (-0.0781083093102-0j)
actual force: n=  5 MOL[i].f[n]=  -0.04390150203
all forces: n= 

s=  0 force(s,n)=  (-0.04390150203-0j)
s=  1 force(s,n)=  (-0.0196060210198-0j)
actual force: n=  6 MOL[i].f[n]=  0.137988426562
all forces: n= 

s=  0 force(s,n)=  (0.137988426562-0j)
s=  1 force(s,n)=  (0.0699350230575-0j)
actual force: n=  7 MOL[i].f[n]=  0.141081599723
all forces: n= 

s=  0 force(s,n)=  (0.141081599723-0j)
s=  1 force(s,n)=  (0.0790941285177-0j)
actual force: n=  8 MOL[i].f[n]=  0.0268376750371
all forces: n= 

s=  0 force(s,n)=  (0.0268376750371-0j)
s=  1 force(s,n)=  (0.0314911073417-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0317878086185
all forces: n= 

s=  0 force(s,n)=  (-0.0317878086185-0j)
s=  1 force(s,n)=  (-0.0262090195058-0j)
actual force: n=  10 MOL[i].f[n]=  -0.101109436906
all forces: n= 

s=  0 force(s,n)=  (-0.101109436906-0j)
s=  1 force(s,n)=  (-0.0936642622904-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0868036944162
all forces: n= 

s=  0 force(s,n)=  (-0.0868036944162-0j)
s=  1 force(s,n)=  (-0.0815235491347-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0894450823192
all forces: n= 

s=  0 force(s,n)=  (-0.0894450823192-0j)
s=  1 force(s,n)=  (-0.137316241503-0j)
actual force: n=  13 MOL[i].f[n]=  0.0388361639517
all forces: n= 

s=  0 force(s,n)=  (0.0388361639517-0j)
s=  1 force(s,n)=  (-0.0202547902019-0j)
actual force: n=  14 MOL[i].f[n]=  0.0662138487469
all forces: n= 

s=  0 force(s,n)=  (0.0662138487469-0j)
s=  1 force(s,n)=  (0.0546211732-0j)
actual force: n=  15 MOL[i].f[n]=  0.0703951877062
all forces: n= 

s=  0 force(s,n)=  (0.0703951877062-0j)
s=  1 force(s,n)=  (0.117320574913-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0810791307637
all forces: n= 

s=  0 force(s,n)=  (-0.0810791307637-0j)
s=  1 force(s,n)=  (-0.0102291152865-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0764106722501
all forces: n= 

s=  0 force(s,n)=  (-0.0764106722501-0j)
s=  1 force(s,n)=  (-0.0656791519723-0j)
actual force: n=  18 MOL[i].f[n]=  0.121759318763
all forces: n= 

s=  0 force(s,n)=  (0.121759318763-0j)
s=  1 force(s,n)=  (0.120304697149-0j)
actual force: n=  19 MOL[i].f[n]=  0.0432135727521
all forces: n= 

s=  0 force(s,n)=  (0.0432135727521-0j)
s=  1 force(s,n)=  (0.0431664367412-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00069943339498
all forces: n= 

s=  0 force(s,n)=  (-0.00069943339498-0j)
s=  1 force(s,n)=  (0.00342941091053-0j)
actual force: n=  21 MOL[i].f[n]=  0.0125840828729
all forces: n= 

s=  0 force(s,n)=  (0.0125840828729-0j)
s=  1 force(s,n)=  (0.012701260603-0j)
actual force: n=  22 MOL[i].f[n]=  0.0245385256531
all forces: n= 

s=  0 force(s,n)=  (0.0245385256531-0j)
s=  1 force(s,n)=  (0.0197941891815-0j)
actual force: n=  23 MOL[i].f[n]=  0.0284967143123
all forces: n= 

s=  0 force(s,n)=  (0.0284967143123-0j)
s=  1 force(s,n)=  (0.0327487214493-0j)
actual force: n=  24 MOL[i].f[n]=  0.045549322689
all forces: n= 

s=  0 force(s,n)=  (0.045549322689-0j)
s=  1 force(s,n)=  (0.0430152874356-0j)
actual force: n=  25 MOL[i].f[n]=  0.0118752455296
all forces: n= 

s=  0 force(s,n)=  (0.0118752455296-0j)
s=  1 force(s,n)=  (0.0141920081827-0j)
actual force: n=  26 MOL[i].f[n]=  0.00560894681067
all forces: n= 

s=  0 force(s,n)=  (0.00560894681067-0j)
s=  1 force(s,n)=  (0.00495974162055-0j)
actual force: n=  27 MOL[i].f[n]=  0.0200125658725
all forces: n= 

s=  0 force(s,n)=  (0.0200125658725-0j)
s=  1 force(s,n)=  (0.0228514374247-0j)
actual force: n=  28 MOL[i].f[n]=  0.0257279938429
all forces: n= 

s=  0 force(s,n)=  (0.0257279938429-0j)
s=  1 force(s,n)=  (0.0222984322309-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0200097015493
all forces: n= 

s=  0 force(s,n)=  (-0.0200097015493-0j)
s=  1 force(s,n)=  (-0.0165658282443-0j)
actual force: n=  30 MOL[i].f[n]=  -0.00885768035651
all forces: n= 

s=  0 force(s,n)=  (-0.00885768035651-0j)
s=  1 force(s,n)=  (-0.00729386327197-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00321119615171
all forces: n= 

s=  0 force(s,n)=  (-0.00321119615171-0j)
s=  1 force(s,n)=  (-0.00319629447397-0j)
actual force: n=  32 MOL[i].f[n]=  0.00492512183534
all forces: n= 

s=  0 force(s,n)=  (0.00492512183534-0j)
s=  1 force(s,n)=  (0.00330222143064-0j)
actual force: n=  33 MOL[i].f[n]=  -0.059791196272
all forces: n= 

s=  0 force(s,n)=  (-0.059791196272-0j)
s=  1 force(s,n)=  (0.0442142890949-0j)
actual force: n=  34 MOL[i].f[n]=  0.080096489434
all forces: n= 

s=  0 force(s,n)=  (0.080096489434-0j)
s=  1 force(s,n)=  (0.101247342654-0j)
actual force: n=  35 MOL[i].f[n]=  0.114630078983
all forces: n= 

s=  0 force(s,n)=  (0.114630078983-0j)
s=  1 force(s,n)=  (0.168097992893-0j)
actual force: n=  36 MOL[i].f[n]=  0.0075524415845
all forces: n= 

s=  0 force(s,n)=  (0.0075524415845-0j)
s=  1 force(s,n)=  (-0.00322203472042-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0580158221288
all forces: n= 

s=  0 force(s,n)=  (-0.0580158221288-0j)
s=  1 force(s,n)=  (-0.0538929218766-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0328751621272
all forces: n= 

s=  0 force(s,n)=  (-0.0328751621272-0j)
s=  1 force(s,n)=  (-0.0267494630708-0j)
actual force: n=  39 MOL[i].f[n]=  0.0311709872538
all forces: n= 

s=  0 force(s,n)=  (0.0311709872538-0j)
s=  1 force(s,n)=  (-0.0747364638853-0j)
actual force: n=  40 MOL[i].f[n]=  -0.112483326121
all forces: n= 

s=  0 force(s,n)=  (-0.112483326121-0j)
s=  1 force(s,n)=  (-0.131747075202-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0658976021445
all forces: n= 

s=  0 force(s,n)=  (-0.0658976021445-0j)
s=  1 force(s,n)=  (-0.11791930715-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0444686342616
all forces: n= 

s=  0 force(s,n)=  (-0.0444686342616-0j)
s=  1 force(s,n)=  (-0.0271692003921-0j)
actual force: n=  43 MOL[i].f[n]=  0.101403189529
all forces: n= 

s=  0 force(s,n)=  (0.101403189529-0j)
s=  1 force(s,n)=  (0.100133407708-0j)
actual force: n=  44 MOL[i].f[n]=  0.0165235356729
all forces: n= 

s=  0 force(s,n)=  (0.0165235356729-0j)
s=  1 force(s,n)=  (0.01620483044-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0506636131511
all forces: n= 

s=  0 force(s,n)=  (-0.0506636131511-0j)
s=  1 force(s,n)=  (-0.00753695375338-0j)
actual force: n=  46 MOL[i].f[n]=  -0.059593416044
all forces: n= 

s=  0 force(s,n)=  (-0.059593416044-0j)
s=  1 force(s,n)=  (-0.035258193297-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0755021839324
all forces: n= 

s=  0 force(s,n)=  (-0.0755021839324-0j)
s=  1 force(s,n)=  (-0.106805724292-0j)
actual force: n=  48 MOL[i].f[n]=  0.0930339172085
all forces: n= 

s=  0 force(s,n)=  (0.0930339172085-0j)
s=  1 force(s,n)=  (0.0676782648986-0j)
actual force: n=  49 MOL[i].f[n]=  0.0507924135884
all forces: n= 

s=  0 force(s,n)=  (0.0507924135884-0j)
s=  1 force(s,n)=  (0.0500092542387-0j)
actual force: n=  50 MOL[i].f[n]=  0.000868287439512
all forces: n= 

s=  0 force(s,n)=  (0.000868287439512-0j)
s=  1 force(s,n)=  (0.00933277514201-0j)
actual force: n=  51 MOL[i].f[n]=  0.00357953380169
all forces: n= 

s=  0 force(s,n)=  (0.00357953380169-0j)
s=  1 force(s,n)=  (0.00312810967987-0j)
actual force: n=  52 MOL[i].f[n]=  0.0471291666853
all forces: n= 

s=  0 force(s,n)=  (0.0471291666853-0j)
s=  1 force(s,n)=  (0.0370824485342-0j)
actual force: n=  53 MOL[i].f[n]=  0.0144381868107
all forces: n= 

s=  0 force(s,n)=  (0.0144381868107-0j)
s=  1 force(s,n)=  (0.0437068931587-0j)
actual force: n=  54 MOL[i].f[n]=  0.0838114315486
all forces: n= 

s=  0 force(s,n)=  (0.0838114315486-0j)
s=  1 force(s,n)=  (0.0847707216657-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0541808442242
all forces: n= 

s=  0 force(s,n)=  (-0.0541808442242-0j)
s=  1 force(s,n)=  (-0.0488577578279-0j)
actual force: n=  56 MOL[i].f[n]=  0.0645430173884
all forces: n= 

s=  0 force(s,n)=  (0.0645430173884-0j)
s=  1 force(s,n)=  (0.044336220241-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0326753894021
all forces: n= 

s=  0 force(s,n)=  (-0.0326753894021-0j)
s=  1 force(s,n)=  (-0.0279285853447-0j)
actual force: n=  58 MOL[i].f[n]=  0.00825424466705
all forces: n= 

s=  0 force(s,n)=  (0.00825424466705-0j)
s=  1 force(s,n)=  (0.00586142911529-0j)
actual force: n=  59 MOL[i].f[n]=  0.0173370537348
all forces: n= 

s=  0 force(s,n)=  (0.0173370537348-0j)
s=  1 force(s,n)=  (0.0140940475593-0j)
actual force: n=  60 MOL[i].f[n]=  -0.062538677166
all forces: n= 

s=  0 force(s,n)=  (-0.062538677166-0j)
s=  1 force(s,n)=  (-0.0404881386108-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0609238385137
all forces: n= 

s=  0 force(s,n)=  (-0.0609238385137-0j)
s=  1 force(s,n)=  (-0.0563432990552-0j)
actual force: n=  62 MOL[i].f[n]=  -0.00330871354056
all forces: n= 

s=  0 force(s,n)=  (-0.00330871354056-0j)
s=  1 force(s,n)=  (-0.0092889981781-0j)
actual force: n=  63 MOL[i].f[n]=  0.0443905365621
all forces: n= 

s=  0 force(s,n)=  (0.0443905365621-0j)
s=  1 force(s,n)=  (0.0442420834445-0j)
actual force: n=  64 MOL[i].f[n]=  0.00113692445129
all forces: n= 

s=  0 force(s,n)=  (0.00113692445129-0j)
s=  1 force(s,n)=  (0.00297343197901-0j)
actual force: n=  65 MOL[i].f[n]=  0.0113726166452
all forces: n= 

s=  0 force(s,n)=  (0.0113726166452-0j)
s=  1 force(s,n)=  (0.0105750212575-0j)
actual force: n=  66 MOL[i].f[n]=  -0.00369061693297
all forces: n= 

s=  0 force(s,n)=  (-0.00369061693297-0j)
s=  1 force(s,n)=  (-0.00974074013589-0j)
actual force: n=  67 MOL[i].f[n]=  0.0447840752129
all forces: n= 

s=  0 force(s,n)=  (0.0447840752129-0j)
s=  1 force(s,n)=  (0.0402704504828-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0164331268178
all forces: n= 

s=  0 force(s,n)=  (-0.0164331268178-0j)
s=  1 force(s,n)=  (-0.0133710930129-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0654448370476
all forces: n= 

s=  0 force(s,n)=  (-0.0654448370476-0j)
s=  1 force(s,n)=  (-0.0653075843324-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00577160694829
all forces: n= 

s=  0 force(s,n)=  (-0.00577160694829-0j)
s=  1 force(s,n)=  (-0.0060321249674-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0097935402084
all forces: n= 

s=  0 force(s,n)=  (-0.0097935402084-0j)
s=  1 force(s,n)=  (-0.00979397289822-0j)
actual force: n=  72 MOL[i].f[n]=  0.00356904193415
all forces: n= 

s=  0 force(s,n)=  (0.00356904193415-0j)
s=  1 force(s,n)=  (0.00372454120642-0j)
actual force: n=  73 MOL[i].f[n]=  0.00242468115061
all forces: n= 

s=  0 force(s,n)=  (0.00242468115061-0j)
s=  1 force(s,n)=  (0.00420498563788-0j)
actual force: n=  74 MOL[i].f[n]=  0.0242809460414
all forces: n= 

s=  0 force(s,n)=  (0.0242809460414-0j)
s=  1 force(s,n)=  (0.0242121016944-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00107697205036
all forces: n= 

s=  0 force(s,n)=  (-0.00107697205036-0j)
s=  1 force(s,n)=  (-0.000504048126111-0j)
actual force: n=  76 MOL[i].f[n]=  0.019923900237
all forces: n= 

s=  0 force(s,n)=  (0.019923900237-0j)
s=  1 force(s,n)=  (0.0158947392104-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0268742427759
all forces: n= 

s=  0 force(s,n)=  (-0.0268742427759-0j)
s=  1 force(s,n)=  (-0.0279517983214-0j)
half  4.73471197334 2.56505768683 -0.0936654847589 -113.544014485
end  4.73471197334 1.62840283924 -0.0936654847589 0.193779957908
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.73471197334 1.62840283924 -0.0936654847589
n= 0 D(0,1,n)=  -3.07711248739
n= 1 D(0,1,n)=  3.0546041634
n= 2 D(0,1,n)=  3.47137397331
n= 3 D(0,1,n)=  -0.728596834551
n= 4 D(0,1,n)=  -3.08260918818
n= 5 D(0,1,n)=  -1.46279655483
n= 6 D(0,1,n)=  0.842679164603
n= 7 D(0,1,n)=  6.43749544319
n= 8 D(0,1,n)=  1.22057771764
n= 9 D(0,1,n)=  7.49512661611
n= 10 D(0,1,n)=  -3.03283181756
n= 11 D(0,1,n)=  -2.04065904491
n= 12 D(0,1,n)=  -16.8694496788
n= 13 D(0,1,n)=  1.01506866616
n= 14 D(0,1,n)=  1.84221399491
n= 15 D(0,1,n)=  10.9464074397
n= 16 D(0,1,n)=  -2.04657037792
n= 17 D(0,1,n)=  -6.33454324084
n= 18 D(0,1,n)=  2.49647588905
n= 19 D(0,1,n)=  0.254528692381
n= 20 D(0,1,n)=  1.57723484079
n= 21 D(0,1,n)=  -0.329812078325
n= 22 D(0,1,n)=  2.71508943238
n= 23 D(0,1,n)=  3.38206190334
n= 24 D(0,1,n)=  1.34635941556
n= 25 D(0,1,n)=  -1.43847769495
n= 26 D(0,1,n)=  -0.524376882998
n= 27 D(0,1,n)=  0.515984535631
n= 28 D(0,1,n)=  -0.928721480489
n= 29 D(0,1,n)=  0.158007609763
n= 30 D(0,1,n)=  -2.88307919927
n= 31 D(0,1,n)=  -0.486986418016
n= 32 D(0,1,n)=  0.676167971592
n= 33 D(0,1,n)=  1.13266469489
n= 34 D(0,1,n)=  -3.81770428309
n= 35 D(0,1,n)=  1.61362690683
n= 36 D(0,1,n)=  2.97315069767
n= 37 D(0,1,n)=  1.81819780259
n= 38 D(0,1,n)=  0.714304014149
n= 39 D(0,1,n)=  -3.12163319726
n= 40 D(0,1,n)=  1.38689082124
n= 41 D(0,1,n)=  0.468912510821
n= 42 D(0,1,n)=  1.07246480423
n= 43 D(0,1,n)=  0.929492255699
n= 44 D(0,1,n)=  0.46207074754
n= 45 D(0,1,n)=  -5.98400736392
n= 46 D(0,1,n)=  -2.59733857387
n= 47 D(0,1,n)=  -7.76932748555
n= 48 D(0,1,n)=  -7.40043576079
n= 49 D(0,1,n)=  -8.42432901845
n= 50 D(0,1,n)=  -2.48888471473
n= 51 D(0,1,n)=  0.265695443428
n= 52 D(0,1,n)=  0.0965051886832
n= 53 D(0,1,n)=  -0.593259766379
n= 54 D(0,1,n)=  10.3105331199
n= 55 D(0,1,n)=  -0.862023564204
n= 56 D(0,1,n)=  -1.17319860033
n= 57 D(0,1,n)=  4.21210021843
n= 58 D(0,1,n)=  7.90929166226
n= 59 D(0,1,n)=  4.8572948673
n= 60 D(0,1,n)=  -1.58211571876
n= 61 D(0,1,n)=  0.422201025858
n= 62 D(0,1,n)=  2.34739552442
n= 63 D(0,1,n)=  -0.0568239822725
n= 64 D(0,1,n)=  -0.06687468787
n= 65 D(0,1,n)=  -0.00805755913767
n= 66 D(0,1,n)=  1.06465258738
n= 67 D(0,1,n)=  -0.484604795369
n= 68 D(0,1,n)=  -0.609961802643
n= 69 D(0,1,n)=  -2.71186083786
n= 70 D(0,1,n)=  1.06734386052
n= 71 D(0,1,n)=  0.345736025779
n= 72 D(0,1,n)=  0.06320764371
n= 73 D(0,1,n)=  -0.0214860290956
n= 74 D(0,1,n)=  -0.196958685321
n= 75 D(0,1,n)=  0.00742486884121
n= 76 D(0,1,n)=  0.183848914696
n= 77 D(0,1,n)=  0.0650457294709
v=  [-0.0005184737187525104, 2.7999345328679688e-05, -3.5425020596285101e-05, 3.1594824096504453e-05, -2.6309333257210024e-05, -0.00023985422169625449, 0.00019981815239628235, -0.00014235937636961887, 0.00014496234412693262, 0.00015541968835592362, 0.00019088370231717396, 0.0003975533764188364, -0.00010601130678453599, -0.00072835778594180383, 0.0001120837758230315, -0.00018899932860138468, 7.5539777271490169e-05, -0.00011846152993661266, 0.001718301027177397, 0.0011891267500771948, -0.0024657764992940998, 0.0011548254494295157, 0.0018210831747426297, -0.00047684564897280111, 0.0030925967821281591, 0.00083571151553313424, -0.0030126273687214509, 0.0013963149798862675, -0.0011442690448481212, 0.00035059049986168543, 0.00072957176573376127, 0.0006204491774700672, 0.0023953437513908847, -0.00054911106583382528, -0.00019782310871006013, -0.00035201158535495911, 0.0017439357225742357, 4.9042289864897407e-05, 0.0019918534539293776, -0.00042613709570267364, 9.4212096610217085e-05, -8.437619187745756e-05, 0.00068484537460672737, -0.001092471025193695, -0.0026080494400033127, 0.00039675088606151964, 0.00057213662914400545, -0.00040302035233434364, 0.00030798271686419457, 0.00015399580697539867, 0.0017168611570854823, 0.00016389650237350986, -0.00040170274075718799, 0.00055911878874850699, 0.00021013207216913612, 0.00063411054865734624, -0.0011772229451465718, -0.00011310602710992781, 0.0011148848450714737, -0.002117234530546862, -0.00022933751129335472, 0.00053621361526799271, 9.660651479549481e-05, 0.00025253900333680146, -0.0035115772791796062, -0.0017749305838400586, -0.00016348094314782056, -0.00080844297991794392, 2.4313361740039981e-07, -0.0004473510154048784, 0.0022334571423645666, 0.001445469240875761, -0.00023633566338621478, 0.0013316519899772956, 0.00017485388243578873, 0.00048638918010402256, -0.0030047483277791573, -0.00039142574191772998]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999701
Pold_max = 1.9997962
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9997962
den_err = 1.9988655
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999846
Pold_max = 1.9999701
den_err = 1.9998602
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999950
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999901
Pold_max = 1.9999846
den_err = 1.9999950
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999902
Pold_max = 1.9999901
den_err = 1.9999956
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999762
Pold_max = 1.9999998
den_err = 0.39999912
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998581
Pold_max = 1.6006910
den_err = 0.31999264
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9033196
Pold_max = 1.5540286
den_err = 0.25596856
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5529653
Pold_max = 1.4812807
den_err = 0.18465741
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5229297
Pold_max = 1.4184395
den_err = 0.13090197
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5022540
Pold_max = 1.3587740
den_err = 0.10684460
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4897975
Pold_max = 1.3719476
den_err = 0.086589674
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4840519
Pold_max = 1.3954794
den_err = 0.069926213
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4800237
Pold_max = 1.4129552
den_err = 0.056361757
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4771566
Pold_max = 1.4259925
den_err = 0.045379719
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4750878
Pold_max = 1.4357533
den_err = 0.036514930
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4735749
Pold_max = 1.4434379
den_err = 0.029371481
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4724529
Pold_max = 1.4497679
den_err = 0.023620977
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4716083
Pold_max = 1.4545293
den_err = 0.018994604
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4709619
Pold_max = 1.4581140
den_err = 0.015273922
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4704582
Pold_max = 1.4608129
den_err = 0.012282193
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4700580
Pold_max = 1.4628427
den_err = 0.0098767917
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4697337
Pold_max = 1.4643658
den_err = 0.0079428145
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4694653
Pold_max = 1.4655042
den_err = 0.0063877899
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4692388
Pold_max = 1.4663501
den_err = 0.0051373514
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4690441
Pold_max = 1.4669731
den_err = 0.0041317193
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4688739
Pold_max = 1.4674263
den_err = 0.0033228534
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4687228
Pold_max = 1.4677498
den_err = 0.0026721536
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4685872
Pold_max = 1.4679747
den_err = 0.0022268862
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4684642
Pold_max = 1.4681243
den_err = 0.0018657092
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4683518
Pold_max = 1.4682169
den_err = 0.0015630917
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4682485
Pold_max = 1.4682663
den_err = 0.0013095459
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4681531
Pold_max = 1.4682834
den_err = 0.0010971148
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4680648
Pold_max = 1.4682765
den_err = 0.00091912800
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4679828
Pold_max = 1.4682518
den_err = 0.00076999561
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4679066
Pold_max = 1.4682144
den_err = 0.00064503425
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4678356
Pold_max = 1.4681681
den_err = 0.00054232963
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4677696
Pold_max = 1.4681158
den_err = 0.00046244020
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4677082
Pold_max = 1.4680597
den_err = 0.00040659698
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4676511
Pold_max = 1.4680017
den_err = 0.00035868544
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4675979
Pold_max = 1.4679430
den_err = 0.00031689972
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4675484
Pold_max = 1.4678846
den_err = 0.00028071604
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4675025
Pold_max = 1.4678273
den_err = 0.00025118484
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4674597
Pold_max = 1.4677715
den_err = 0.00022499695
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4674201
Pold_max = 1.4677177
den_err = 0.00020174302
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4673832
Pold_max = 1.4676661
den_err = 0.00018106744
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4673490
Pold_max = 1.4676169
den_err = 0.00016266098
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4673173
Pold_max = 1.4675702
den_err = 0.00014625447
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4672880
Pold_max = 1.4675259
den_err = 0.00013161326
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4672607
Pold_max = 1.4674842
den_err = 0.00011853250
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4672355
Pold_max = 1.4674450
den_err = 0.00010683312
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4672121
Pold_max = 1.4674081
den_err = 9.6358338e-05
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4671904
Pold_max = 1.4673736
den_err = 8.6970623e-05
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4671704
Pold_max = 1.4673413
den_err = 7.8549189e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4671519
Pold_max = 1.4673111
den_err = 7.0987760e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4671347
Pold_max = 1.4672830
den_err = 6.4192688e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4671188
Pold_max = 1.4672568
den_err = 5.8081321e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4671041
Pold_max = 1.4672323
den_err = 5.2580606e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4670905
Pold_max = 1.4672096
den_err = 4.8004340e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4670779
Pold_max = 1.4671885
den_err = 4.3872047e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4670663
Pold_max = 1.4671689
den_err = 4.0103150e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4670555
Pold_max = 1.4671507
den_err = 3.6664545e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4670455
Pold_max = 1.4671338
den_err = 3.3526322e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4670363
Pold_max = 1.4671182
den_err = 3.0661429e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4670278
Pold_max = 1.4671036
den_err = 2.8045374e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4670199
Pold_max = 1.4670902
den_err = 2.5655966e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4670126
Pold_max = 1.4670777
den_err = 2.3473082e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4670059
Pold_max = 1.4670661
den_err = 2.1478459e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4669996
Pold_max = 1.4670554
den_err = 1.9655512e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4669938
Pold_max = 1.4670455
den_err = 1.7989168e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4669885
Pold_max = 1.4670363
den_err = 1.6465723e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4669835
Pold_max = 1.4670278
den_err = 1.5072707e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4669789
Pold_max = 1.4670200
den_err = 1.3845754e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4669747
Pold_max = 1.4670127
den_err = 1.2897114e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4669708
Pold_max = 1.4670059
den_err = 1.2011381e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4669671
Pold_max = 1.4669997
den_err = 1.1184764e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4669638
Pold_max = 1.4669939
den_err = 1.0413634e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4669606
Pold_max = 1.4669885
den_err = 9.6945235e-06
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4669577
Pold_max = 1.4669836
den_err = 9.0241364e-06
Using constant lamb_min = 0.20000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.6630000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Derivative couplings computations for all atoms, time = 3.1200000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.64768
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7610000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.93464
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 2.7620000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.306
actual force: n=  0 MOL[i].f[n]=  -0.0978169522466
all forces: n= 

s=  0 force(s,n)=  (-0.0978169522466-0j)
s=  1 force(s,n)=  (-0.0981818242443-0j)
actual force: n=  1 MOL[i].f[n]=  0.0391147052711
all forces: n= 

s=  0 force(s,n)=  (0.0391147052711-0j)
s=  1 force(s,n)=  (0.022118212444-0j)
actual force: n=  2 MOL[i].f[n]=  0.0653767497645
all forces: n= 

s=  0 force(s,n)=  (0.0653767497645-0j)
s=  1 force(s,n)=  (0.0545098656554-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0931540449484
all forces: n= 

s=  0 force(s,n)=  (-0.0931540449484-0j)
s=  1 force(s,n)=  (-0.0864543280566-0j)
actual force: n=  4 MOL[i].f[n]=  -0.127522847452
all forces: n= 

s=  0 force(s,n)=  (-0.127522847452-0j)
s=  1 force(s,n)=  (-0.0940573402528-0j)
actual force: n=  5 MOL[i].f[n]=  -0.022683036115
all forces: n= 

s=  0 force(s,n)=  (-0.022683036115-0j)
s=  1 force(s,n)=  (-0.012832438343-0j)
actual force: n=  6 MOL[i].f[n]=  0.134352146484
all forces: n= 

s=  0 force(s,n)=  (0.134352146484-0j)
s=  1 force(s,n)=  (0.0878096423314-0j)
actual force: n=  7 MOL[i].f[n]=  0.146473982481
all forces: n= 

s=  0 force(s,n)=  (0.146473982481-0j)
s=  1 force(s,n)=  (0.106087786268-0j)
actual force: n=  8 MOL[i].f[n]=  0.0370875154775
all forces: n= 

s=  0 force(s,n)=  (0.0370875154775-0j)
s=  1 force(s,n)=  (0.0441440852585-0j)
actual force: n=  9 MOL[i].f[n]=  -0.00241591460096
all forces: n= 

s=  0 force(s,n)=  (-0.00241591460096-0j)
s=  1 force(s,n)=  (0.00532104113162-0j)
actual force: n=  10 MOL[i].f[n]=  -0.096508557758
all forces: n= 

s=  0 force(s,n)=  (-0.096508557758-0j)
s=  1 force(s,n)=  (-0.094921577662-0j)
actual force: n=  11 MOL[i].f[n]=  -0.102060672484
all forces: n= 

s=  0 force(s,n)=  (-0.102060672484-0j)
s=  1 force(s,n)=  (-0.105495200558-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0760855378866
all forces: n= 

s=  0 force(s,n)=  (-0.0760855378866-0j)
s=  1 force(s,n)=  (-0.103264254024-0j)
actual force: n=  13 MOL[i].f[n]=  0.0529049834177
all forces: n= 

s=  0 force(s,n)=  (0.0529049834177-0j)
s=  1 force(s,n)=  (0.0221614474272-0j)
actual force: n=  14 MOL[i].f[n]=  0.0691174179646
all forces: n= 

s=  0 force(s,n)=  (0.0691174179646-0j)
s=  1 force(s,n)=  (0.0666141052884-0j)
actual force: n=  15 MOL[i].f[n]=  0.053874088277
all forces: n= 

s=  0 force(s,n)=  (0.053874088277-0j)
s=  1 force(s,n)=  (0.0776705689227-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0918188778506
all forces: n= 

s=  0 force(s,n)=  (-0.0918188778506-0j)
s=  1 force(s,n)=  (-0.0543340800373-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0677043580197
all forces: n= 

s=  0 force(s,n)=  (-0.0677043580197-0j)
s=  1 force(s,n)=  (-0.0647637567623-0j)
actual force: n=  18 MOL[i].f[n]=  0.0924580779589
all forces: n= 

s=  0 force(s,n)=  (0.0924580779589-0j)
s=  1 force(s,n)=  (0.0914455072617-0j)
actual force: n=  19 MOL[i].f[n]=  0.0381424001776
all forces: n= 

s=  0 force(s,n)=  (0.0381424001776-0j)
s=  1 force(s,n)=  (0.037480702246-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00957445562062
all forces: n= 

s=  0 force(s,n)=  (-0.00957445562062-0j)
s=  1 force(s,n)=  (-0.00602571739044-0j)
actual force: n=  21 MOL[i].f[n]=  0.00852170078024
all forces: n= 

s=  0 force(s,n)=  (0.00852170078024-0j)
s=  1 force(s,n)=  (0.00755202596209-0j)
actual force: n=  22 MOL[i].f[n]=  0.0167337854381
all forces: n= 

s=  0 force(s,n)=  (0.0167337854381-0j)
s=  1 force(s,n)=  (0.0142359531949-0j)
actual force: n=  23 MOL[i].f[n]=  0.0167353924493
all forces: n= 

s=  0 force(s,n)=  (0.0167353924493-0j)
s=  1 force(s,n)=  (0.0191323370273-0j)
actual force: n=  24 MOL[i].f[n]=  0.0132399827202
all forces: n= 

s=  0 force(s,n)=  (0.0132399827202-0j)
s=  1 force(s,n)=  (0.012309674098-0j)
actual force: n=  25 MOL[i].f[n]=  -0.00369444883341
all forces: n= 

s=  0 force(s,n)=  (-0.00369444883341-0j)
s=  1 force(s,n)=  (-0.00149463014223-0j)
actual force: n=  26 MOL[i].f[n]=  0.00935066317888
all forces: n= 

s=  0 force(s,n)=  (0.00935066317888-0j)
s=  1 force(s,n)=  (0.00865202003955-0j)
actual force: n=  27 MOL[i].f[n]=  0.0178982359386
all forces: n= 

s=  0 force(s,n)=  (0.0178982359386-0j)
s=  1 force(s,n)=  (0.019516060773-0j)
actual force: n=  28 MOL[i].f[n]=  0.0252421858687
all forces: n= 

s=  0 force(s,n)=  (0.0252421858687-0j)
s=  1 force(s,n)=  (0.0233201335908-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0197221354231
all forces: n= 

s=  0 force(s,n)=  (-0.0197221354231-0j)
s=  1 force(s,n)=  (-0.0178721819456-0j)
actual force: n=  30 MOL[i].f[n]=  -0.000576968397413
all forces: n= 

s=  0 force(s,n)=  (-0.000576968397413-0j)
s=  1 force(s,n)=  (3.41530817962e-05-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00468813350319
all forces: n= 

s=  0 force(s,n)=  (-0.00468813350319-0j)
s=  1 force(s,n)=  (-0.00470861707397-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0068901796585
all forces: n= 

s=  0 force(s,n)=  (-0.0068901796585-0j)
s=  1 force(s,n)=  (-0.00771930724318-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0535983370354
all forces: n= 

s=  0 force(s,n)=  (-0.0535983370354-0j)
s=  1 force(s,n)=  (0.0378333475336-0j)
actual force: n=  34 MOL[i].f[n]=  0.0839489820181
all forces: n= 

s=  0 force(s,n)=  (0.0839489820181-0j)
s=  1 force(s,n)=  (0.104806332016-0j)
actual force: n=  35 MOL[i].f[n]=  0.120617239723
all forces: n= 

s=  0 force(s,n)=  (0.120617239723-0j)
s=  1 force(s,n)=  (0.17727677131-0j)
actual force: n=  36 MOL[i].f[n]=  0.0045759957966
all forces: n= 

s=  0 force(s,n)=  (0.0045759957966-0j)
s=  1 force(s,n)=  (-0.00448913398523-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0573127575969
all forces: n= 

s=  0 force(s,n)=  (-0.0573127575969-0j)
s=  1 force(s,n)=  (-0.0564452978432-0j)
actual force: n=  38 MOL[i].f[n]=  -0.037191401228
all forces: n= 

s=  0 force(s,n)=  (-0.037191401228-0j)
s=  1 force(s,n)=  (-0.0315096715601-0j)
actual force: n=  39 MOL[i].f[n]=  0.0477057341088
all forces: n= 

s=  0 force(s,n)=  (0.0477057341088-0j)
s=  1 force(s,n)=  (-0.0706970713124-0j)
actual force: n=  40 MOL[i].f[n]=  -0.127882725134
all forces: n= 

s=  0 force(s,n)=  (-0.127882725134-0j)
s=  1 force(s,n)=  (-0.137030478973-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0864310154289
all forces: n= 

s=  0 force(s,n)=  (-0.0864310154289-0j)
s=  1 force(s,n)=  (-0.119553041268-0j)
actual force: n=  42 MOL[i].f[n]=  -0.051894591643
all forces: n= 

s=  0 force(s,n)=  (-0.051894591643-0j)
s=  1 force(s,n)=  (-0.0266034421782-0j)
actual force: n=  43 MOL[i].f[n]=  0.114780915384
all forces: n= 

s=  0 force(s,n)=  (0.114780915384-0j)
s=  1 force(s,n)=  (0.100019406588-0j)
actual force: n=  44 MOL[i].f[n]=  0.0231291196052
all forces: n= 

s=  0 force(s,n)=  (0.0231291196052-0j)
s=  1 force(s,n)=  (0.0179261406313-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0471347932346
all forces: n= 

s=  0 force(s,n)=  (-0.0471347932346-0j)
s=  1 force(s,n)=  (0.00870246545515-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0644846078154
all forces: n= 

s=  0 force(s,n)=  (-0.0644846078154-0j)
s=  1 force(s,n)=  (-0.0241647660898-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0392941965794
all forces: n= 

s=  0 force(s,n)=  (-0.0392941965794-0j)
s=  1 force(s,n)=  (-0.102187153999-0j)
actual force: n=  48 MOL[i].f[n]=  0.108252650177
all forces: n= 

s=  0 force(s,n)=  (0.108252650177-0j)
s=  1 force(s,n)=  (0.0617139630361-0j)
actual force: n=  49 MOL[i].f[n]=  0.0445007281181
all forces: n= 

s=  0 force(s,n)=  (0.0445007281181-0j)
s=  1 force(s,n)=  (0.0360634466343-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0839666416299
all forces: n= 

s=  0 force(s,n)=  (-0.0839666416299-0j)
s=  1 force(s,n)=  (-0.0691174110797-0j)
actual force: n=  51 MOL[i].f[n]=  -0.00688829561589
all forces: n= 

s=  0 force(s,n)=  (-0.00688829561589-0j)
s=  1 force(s,n)=  (-0.00502482768135-0j)
actual force: n=  52 MOL[i].f[n]=  0.0476930490664
all forces: n= 

s=  0 force(s,n)=  (0.0476930490664-0j)
s=  1 force(s,n)=  (0.0288380445462-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0114435226607
all forces: n= 

s=  0 force(s,n)=  (-0.0114435226607-0j)
s=  1 force(s,n)=  (0.0491148538045-0j)
actual force: n=  54 MOL[i].f[n]=  0.0535527803303
all forces: n= 

s=  0 force(s,n)=  (0.0535527803303-0j)
s=  1 force(s,n)=  (0.0536351254723-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0535054367593
all forces: n= 

s=  0 force(s,n)=  (-0.0535054367593-0j)
s=  1 force(s,n)=  (-0.0438161965366-0j)
actual force: n=  56 MOL[i].f[n]=  0.115995810134
all forces: n= 

s=  0 force(s,n)=  (0.115995810134-0j)
s=  1 force(s,n)=  (0.0726709790798-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0289843103285
all forces: n= 

s=  0 force(s,n)=  (-0.0289843103285-0j)
s=  1 force(s,n)=  (-0.0230552581737-0j)
actual force: n=  58 MOL[i].f[n]=  0.0124077555997
all forces: n= 

s=  0 force(s,n)=  (0.0124077555997-0j)
s=  1 force(s,n)=  (0.0104307448651-0j)
actual force: n=  59 MOL[i].f[n]=  0.0611144141389
all forces: n= 

s=  0 force(s,n)=  (0.0611144141389-0j)
s=  1 force(s,n)=  (0.0565194633663-0j)
actual force: n=  60 MOL[i].f[n]=  -0.06736445887
all forces: n= 

s=  0 force(s,n)=  (-0.06736445887-0j)
s=  1 force(s,n)=  (-0.0203828976611-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0639513890299
all forces: n= 

s=  0 force(s,n)=  (-0.0639513890299-0j)
s=  1 force(s,n)=  (-0.0528176563507-0j)
actual force: n=  62 MOL[i].f[n]=  -0.00234319291877
all forces: n= 

s=  0 force(s,n)=  (-0.00234319291877-0j)
s=  1 force(s,n)=  (-0.013211047428-0j)
actual force: n=  63 MOL[i].f[n]=  0.0491285363042
all forces: n= 

s=  0 force(s,n)=  (0.0491285363042-0j)
s=  1 force(s,n)=  (0.0497128151731-0j)
actual force: n=  64 MOL[i].f[n]=  0.00241973641401
all forces: n= 

s=  0 force(s,n)=  (0.00241973641401-0j)
s=  1 force(s,n)=  (0.00564026762653-0j)
actual force: n=  65 MOL[i].f[n]=  0.0149489237775
all forces: n= 

s=  0 force(s,n)=  (0.0149489237775-0j)
s=  1 force(s,n)=  (0.0139408511451-0j)
actual force: n=  66 MOL[i].f[n]=  0.00202904408361
all forces: n= 

s=  0 force(s,n)=  (0.00202904408361-0j)
s=  1 force(s,n)=  (-0.0163363286648-0j)
actual force: n=  67 MOL[i].f[n]=  0.050472979875
all forces: n= 

s=  0 force(s,n)=  (0.050472979875-0j)
s=  1 force(s,n)=  (0.0395590690134-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0308654316475
all forces: n= 

s=  0 force(s,n)=  (-0.0308654316475-0j)
s=  1 force(s,n)=  (-0.0156957657295-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0596348834229
all forces: n= 

s=  0 force(s,n)=  (-0.0596348834229-0j)
s=  1 force(s,n)=  (-0.059998551021-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00617550118348
all forces: n= 

s=  0 force(s,n)=  (-0.00617550118348-0j)
s=  1 force(s,n)=  (-0.00531780564394-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0112590266692
all forces: n= 

s=  0 force(s,n)=  (-0.0112590266692-0j)
s=  1 force(s,n)=  (-0.0114789015205-0j)
actual force: n=  72 MOL[i].f[n]=  0.00303119291174
all forces: n= 

s=  0 force(s,n)=  (0.00303119291174-0j)
s=  1 force(s,n)=  (0.00347134814582-0j)
actual force: n=  73 MOL[i].f[n]=  0.00138087822952
all forces: n= 

s=  0 force(s,n)=  (0.00138087822952-0j)
s=  1 force(s,n)=  (0.00421060827888-0j)
actual force: n=  74 MOL[i].f[n]=  0.023783537727
all forces: n= 

s=  0 force(s,n)=  (0.023783537727-0j)
s=  1 force(s,n)=  (0.0239936841532-0j)
actual force: n=  75 MOL[i].f[n]=  -0.003071077641
all forces: n= 

s=  0 force(s,n)=  (-0.003071077641-0j)
s=  1 force(s,n)=  (-0.00223982137573-0j)
actual force: n=  76 MOL[i].f[n]=  0.0213282155569
all forces: n= 

s=  0 force(s,n)=  (0.0213282155569-0j)
s=  1 force(s,n)=  (0.014136291866-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0258275178569
all forces: n= 

s=  0 force(s,n)=  (-0.0258275178569-0j)
s=  1 force(s,n)=  (-0.0270335619308-0j)
half  4.73534386982 0.691747991648 -0.0931540449484 -113.536324741
end  4.73534386982 -0.239792457836 -0.0931540449484 0.186085433989
Hopping probability matrix = 

     -4.5746200      5.5746200
      1.7584845    -0.75848452
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.73534386982 -0.432257004685 -0.0931540449484
n= 0 D(0,1,n)=  3.27168406324
n= 1 D(0,1,n)=  0.407583887519
n= 2 D(0,1,n)=  -0.0625602698032
n= 3 D(0,1,n)=  -0.202136344435
n= 4 D(0,1,n)=  3.78188770958
n= 5 D(0,1,n)=  5.63475326864
n= 6 D(0,1,n)=  0.553288232663
n= 7 D(0,1,n)=  6.4910992964
n= 8 D(0,1,n)=  1.66562826479
n= 9 D(0,1,n)=  8.68763728723
n= 10 D(0,1,n)=  -12.5052880857
n= 11 D(0,1,n)=  -4.74140928633
n= 12 D(0,1,n)=  -6.39190972254
n= 13 D(0,1,n)=  8.34652515996
n= 14 D(0,1,n)=  2.38850344125
n= 15 D(0,1,n)=  1.54910001566
n= 16 D(0,1,n)=  -2.04834731287
n= 17 D(0,1,n)=  -7.26370095881
n= 18 D(0,1,n)=  -2.55911863061
n= 19 D(0,1,n)=  -0.810124358129
n= 20 D(0,1,n)=  0.19058156039
n= 21 D(0,1,n)=  -1.06325046981
n= 22 D(0,1,n)=  -2.29308653332
n= 23 D(0,1,n)=  -1.42120172603
n= 24 D(0,1,n)=  -0.814603011342
n= 25 D(0,1,n)=  2.64594245784
n= 26 D(0,1,n)=  1.32508068508
n= 27 D(0,1,n)=  0.797797854477
n= 28 D(0,1,n)=  -1.01673412895
n= 29 D(0,1,n)=  0.560671445861
n= 30 D(0,1,n)=  -4.29182006777
n= 31 D(0,1,n)=  -0.758879872607
n= 32 D(0,1,n)=  2.59237976812
n= 33 D(0,1,n)=  -4.49011343109
n= 34 D(0,1,n)=  -2.14651563384
n= 35 D(0,1,n)=  2.16920737364
n= 36 D(0,1,n)=  -3.69639783581
n= 37 D(0,1,n)=  0.489395216503
n= 38 D(0,1,n)=  0.39816313962
n= 39 D(0,1,n)=  12.2439153251
n= 40 D(0,1,n)=  -5.70893621004
n= 41 D(0,1,n)=  1.90977996895
n= 42 D(0,1,n)=  -0.285452059692
n= 43 D(0,1,n)=  1.07864860894
n= 44 D(0,1,n)=  0.608379706972
n= 45 D(0,1,n)=  -4.96818680434
n= 46 D(0,1,n)=  -0.00806408804117
n= 47 D(0,1,n)=  -3.24751003461
n= 48 D(0,1,n)=  3.46944088029
n= 49 D(0,1,n)=  6.56360786535
n= 50 D(0,1,n)=  -11.5678334495
n= 51 D(0,1,n)=  3.31410539672
n= 52 D(0,1,n)=  -2.13423508188
n= 53 D(0,1,n)=  -2.10926085862
n= 54 D(0,1,n)=  -4.95616141515
n= 55 D(0,1,n)=  4.38540210499
n= 56 D(0,1,n)=  2.51682340023
n= 57 D(0,1,n)=  -1.29303308526
n= 58 D(0,1,n)=  -6.85178083116
n= 59 D(0,1,n)=  9.0610520283
n= 60 D(0,1,n)=  -2.31035654411
n= 61 D(0,1,n)=  1.55441258209
n= 62 D(0,1,n)=  1.5497255823
n= 63 D(0,1,n)=  -0.0750503154691
n= 64 D(0,1,n)=  -0.0452888515957
n= 65 D(0,1,n)=  -0.0587775831585
n= 66 D(0,1,n)=  -0.957383472122
n= 67 D(0,1,n)=  0.752039216324
n= 68 D(0,1,n)=  -0.710947131888
n= 69 D(0,1,n)=  4.93025509496
n= 70 D(0,1,n)=  -0.392726792091
n= 71 D(0,1,n)=  -1.09395505959
n= 72 D(0,1,n)=  -0.384964739837
n= 73 D(0,1,n)=  0.0558359960334
n= 74 D(0,1,n)=  -0.116229930239
n= 75 D(0,1,n)=  -0.0772862009517
n= 76 D(0,1,n)=  0.167627678657
n= 77 D(0,1,n)=  -0.177343345624
v=  [-0.00046554672697784636, 8.1454972453994795e-05, 2.1574541598881371e-05, -6.2289939671640371e-05, 2.1669968884913545e-05, -1.5527739149921312e-05, 0.00034660753700540024, 0.00027372949834779587, 0.00025127663366764173, 0.00053102506640414051, -0.00044111087610026616, 9.8126461125659482e-05, -0.00045348828987324693, -0.00031705244453048335, 0.00027909342527952016, -7.2418514366863281e-05, -9.741427563681307e-05, -0.00049619537869451385, 0.0013985475748996734, 0.001184493188874629, -0.0024712334416685114, 0.00069659574401597355, 0.00081492694891280065, -0.0010311633691359571, 0.0028145779285059709, 0.0021666558624940553, -0.0022241723298551692, 0.0020045666975272137, -0.0013963898865733836, 0.00042646036928940524, -0.0015007804626165939, 0.00017615802512836417, 0.003663745545666953, -0.00075853853035676871, -0.00021211186365857273, -0.00017663768034872972, -0.00012177132326951342, -0.00032120034379097193, 0.001793355526299533, 6.7825948348706715e-05, -0.00021885492970492249, -8.0859881362440841e-05, -2.7955194874348764e-05, 0.00071589501458832266, -0.0020410179432722047, 0.00013763533320293182, 0.00051288067190948514, -0.00058014405217959994, 0.0005577498762791049, 0.00048008765897911533, 0.0011370918318772169, 0.00030172964963034738, -0.0004509508655696801, 0.00045693680572019175, 4.3515355604080246e-05, 0.00077594904965674145, -0.0009618104800923874, -0.001098667121668205, -0.0023007297624837316, 0.0032435440301974514, -0.00039134738053811654, 0.00054539449898353899, 0.0001618612917018333, 0.00074841429201230603, -0.0035087075123049326, -0.0016426698340026179, -0.00020326262172206818, -0.00072963197678038369, -5.8869775261042119e-05, 0.0014584359454934159, 0.001962720752448049, 0.0007560135749192288, -0.00040283421398216269, 0.001375617810681031, 0.00037350748288837824, 0.00041290968132676577, -0.002685722697390161, -0.00076446133810900707]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999699
Pold_max = 1.9997414
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9997414
den_err = 1.9988476
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999848
Pold_max = 1.9999699
den_err = 1.9998554
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999950
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999905
Pold_max = 1.9999848
den_err = 1.9999950
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999906
Pold_max = 1.9999905
den_err = 1.9999956
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999771
Pold_max = 1.9999998
den_err = 0.39999912
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998463
Pold_max = 1.6006924
den_err = 0.31999295
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8929521
Pold_max = 1.5480568
den_err = 0.25596821
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5498290
Pold_max = 1.4767070
den_err = 0.18269786
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5190120
Pold_max = 1.4139209
den_err = 0.13102050
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4981433
Pold_max = 1.3542197
den_err = 0.10701947
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4905832
Pold_max = 1.3755294
den_err = 0.086774055
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4860179
Pold_max = 1.3998536
den_err = 0.070101338
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4828006
Pold_max = 1.4179995
den_err = 0.056520570
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4805017
Pold_max = 1.4316032
den_err = 0.045520377
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4788349
Pold_max = 1.4418427
den_err = 0.036637929
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4776071
Pold_max = 1.4495745
den_err = 0.029478307
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4766871
Pold_max = 1.4554265
den_err = 0.023713458
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4759843
Pold_max = 1.4598627
den_err = 0.019074594
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4754363
Pold_max = 1.4632275
den_err = 0.015343158
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4749994
Pold_max = 1.4657789
den_err = 0.012342233
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4746432
Pold_max = 1.4677104
den_err = 0.0099289990
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4743463
Pold_max = 1.4691682
den_err = 0.0079883626
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4740935
Pold_max = 1.4702632
den_err = 0.0064276788
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4738742
Pold_max = 1.4710798
den_err = 0.0051724271
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4736807
Pold_max = 1.4716825
den_err = 0.0041626941
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4735076
Pold_max = 1.4721209
den_err = 0.0033503254
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4733510
Pold_max = 1.4724328
den_err = 0.0026966239
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4732081
Pold_max = 1.4726478
den_err = 0.0021953736
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4730768
Pold_max = 1.4727884
den_err = 0.0018378143
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4729557
Pold_max = 1.4728723
den_err = 0.0015384411
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4728435
Pold_max = 1.4729132
den_err = 0.0012877956
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4727394
Pold_max = 1.4729217
den_err = 0.0010779501
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4726426
Pold_max = 1.4729061
den_err = 0.00090226287
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4725525
Pold_max = 1.4728727
den_err = 0.00075803150
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4724688
Pold_max = 1.4728267
den_err = 0.00063748186
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4723908
Pold_max = 1.4727719
den_err = 0.00053622117
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4723183
Pold_max = 1.4727112
den_err = 0.00045676742
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4722509
Pold_max = 1.4726472
den_err = 0.00040180671
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4721883
Pold_max = 1.4725814
den_err = 0.00035400556
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4721301
Pold_max = 1.4725153
den_err = 0.00031236660
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4720762
Pold_max = 1.4724499
den_err = 0.00027603815
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4720261
Pold_max = 1.4723859
den_err = 0.00024429244
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4719797
Pold_max = 1.4723240
den_err = 0.00021650709
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4719368
Pold_max = 1.4722644
den_err = 0.00019214935
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4718970
Pold_max = 1.4722075
den_err = 0.00017134961
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4718602
Pold_max = 1.4721533
den_err = 0.00015386983
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4718262
Pold_max = 1.4721021
den_err = 0.00013829696
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4717947
Pold_max = 1.4720537
den_err = 0.00012440627
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4717657
Pold_max = 1.4720082
den_err = 0.00011200170
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4717389
Pold_max = 1.4719655
den_err = 0.00010091200
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4717141
Pold_max = 1.4719255
den_err = 9.0987302e-05
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4716913
Pold_max = 1.4718882
den_err = 8.2096268e-05
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4716702
Pold_max = 1.4718534
den_err = 7.4123596e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4716508
Pold_max = 1.4718210
den_err = 6.6967906e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4716328
Pold_max = 1.4717908
den_err = 6.0539907e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4716163
Pold_max = 1.4717628
den_err = 5.4760838e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4716011
Pold_max = 1.4717368
den_err = 4.9561117e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4715871
Pold_max = 1.4717127
den_err = 4.4879176e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4715741
Pold_max = 1.4716904
den_err = 4.0818156e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4715622
Pold_max = 1.4716697
den_err = 3.7309819e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4715513
Pold_max = 1.4716506
den_err = 3.4109293e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4715412
Pold_max = 1.4716329
den_err = 3.1188639e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4715319
Pold_max = 1.4716166
den_err = 2.8522601e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4715233
Pold_max = 1.4716015
den_err = 2.6088323e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4715154
Pold_max = 1.4715876
den_err = 2.3865100e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4715082
Pold_max = 1.4715747
den_err = 2.1834166e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4715015
Pold_max = 1.4715629
den_err = 1.9978492e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4714953
Pold_max = 1.4715519
den_err = 1.8282619e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4714897
Pold_max = 1.4715418
den_err = 1.6732501e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4714844
Pold_max = 1.4715325
den_err = 1.5526874e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4714796
Pold_max = 1.4715240
den_err = 1.4465805e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4714752
Pold_max = 1.4715161
den_err = 1.3474190e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4714711
Pold_max = 1.4715088
den_err = 1.2548040e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4714674
Pold_max = 1.4715021
den_err = 1.1683492e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4714639
Pold_max = 1.4714959
den_err = 1.0876826e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4714608
Pold_max = 1.4714902
den_err = 1.0124477e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4714578
Pold_max = 1.4714849
den_err = 9.4230417e-06
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4714551
Pold_max = 1.4714801
den_err = 8.7692846e-06
Using constant lamb_min = 0.20000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.6310000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1350000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.89765
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7460000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.17615
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7310000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.243
actual force: n=  0 MOL[i].f[n]=  -0.0758932083101
all forces: n= 

s=  0 force(s,n)=  (-0.0758932083101-0j)
s=  1 force(s,n)=  (-0.0799601119656-0j)
actual force: n=  1 MOL[i].f[n]=  0.0364849727324
all forces: n= 

s=  0 force(s,n)=  (0.0364849727324-0j)
s=  1 force(s,n)=  (0.0269404637485-0j)
actual force: n=  2 MOL[i].f[n]=  0.0570549255064
all forces: n= 

s=  0 force(s,n)=  (0.0570549255064-0j)
s=  1 force(s,n)=  (0.0538178724749-0j)
actual force: n=  3 MOL[i].f[n]=  -0.092638377011
all forces: n= 

s=  0 force(s,n)=  (-0.092638377011-0j)
s=  1 force(s,n)=  (-0.0869433447999-0j)
actual force: n=  4 MOL[i].f[n]=  -0.123990706476
all forces: n= 

s=  0 force(s,n)=  (-0.123990706476-0j)
s=  1 force(s,n)=  (-0.102779987229-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0192675984501
all forces: n= 

s=  0 force(s,n)=  (-0.0192675984501-0j)
s=  1 force(s,n)=  (-0.0156212133902-0j)
actual force: n=  6 MOL[i].f[n]=  0.121462802413
all forces: n= 

s=  0 force(s,n)=  (0.121462802413-0j)
s=  1 force(s,n)=  (0.0857868490427-0j)
actual force: n=  7 MOL[i].f[n]=  0.136409473401
all forces: n= 

s=  0 force(s,n)=  (0.136409473401-0j)
s=  1 force(s,n)=  (0.106251917674-0j)
actual force: n=  8 MOL[i].f[n]=  0.0352466059486
all forces: n= 

s=  0 force(s,n)=  (0.0352466059486-0j)
s=  1 force(s,n)=  (0.042318776519-0j)
actual force: n=  9 MOL[i].f[n]=  0.0246144157565
all forces: n= 

s=  0 force(s,n)=  (0.0246144157565-0j)
s=  1 force(s,n)=  (0.0323809029888-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0652854382994
all forces: n= 

s=  0 force(s,n)=  (-0.0652854382994-0j)
s=  1 force(s,n)=  (-0.0660905376029-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0849558860307
all forces: n= 

s=  0 force(s,n)=  (-0.0849558860307-0j)
s=  1 force(s,n)=  (-0.0910454249771-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0573846393657
all forces: n= 

s=  0 force(s,n)=  (-0.0573846393657-0j)
s=  1 force(s,n)=  (-0.074651024245-0j)
actual force: n=  13 MOL[i].f[n]=  0.0504955305025
all forces: n= 

s=  0 force(s,n)=  (0.0504955305025-0j)
s=  1 force(s,n)=  (0.0326672311812-0j)
actual force: n=  14 MOL[i].f[n]=  0.0584760498978
all forces: n= 

s=  0 force(s,n)=  (0.0584760498978-0j)
s=  1 force(s,n)=  (0.0591124099118-0j)
actual force: n=  15 MOL[i].f[n]=  0.0132763949424
all forces: n= 

s=  0 force(s,n)=  (0.0132763949424-0j)
s=  1 force(s,n)=  (0.0267027500884-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0882703254144
all forces: n= 

s=  0 force(s,n)=  (-0.0882703254144-0j)
s=  1 force(s,n)=  (-0.0662005630455-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0214578382559
all forces: n= 

s=  0 force(s,n)=  (-0.0214578382559-0j)
s=  1 force(s,n)=  (-0.0219936805619-0j)
actual force: n=  18 MOL[i].f[n]=  0.0693764555763
all forces: n= 

s=  0 force(s,n)=  (0.0693764555763-0j)
s=  1 force(s,n)=  (0.0686581012081-0j)
actual force: n=  19 MOL[i].f[n]=  0.0339654774402
all forces: n= 

s=  0 force(s,n)=  (0.0339654774402-0j)
s=  1 force(s,n)=  (0.0330013125596-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0150362968943
all forces: n= 

s=  0 force(s,n)=  (-0.0150362968943-0j)
s=  1 force(s,n)=  (-0.0119559346805-0j)
actual force: n=  21 MOL[i].f[n]=  0.0085669707592
all forces: n= 

s=  0 force(s,n)=  (0.0085669707592-0j)
s=  1 force(s,n)=  (0.00724604492126-0j)
actual force: n=  22 MOL[i].f[n]=  0.0192654508809
all forces: n= 

s=  0 force(s,n)=  (0.0192654508809-0j)
s=  1 force(s,n)=  (0.0176725596738-0j)
actual force: n=  23 MOL[i].f[n]=  0.0218096374839
all forces: n= 

s=  0 force(s,n)=  (0.0218096374839-0j)
s=  1 force(s,n)=  (0.0234114811797-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0274289188188
all forces: n= 

s=  0 force(s,n)=  (-0.0274289188188-0j)
s=  1 force(s,n)=  (-0.027777200169-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0264866349852
all forces: n= 

s=  0 force(s,n)=  (-0.0264866349852-0j)
s=  1 force(s,n)=  (-0.024360183676-0j)
actual force: n=  26 MOL[i].f[n]=  0.00945728111618
all forces: n= 

s=  0 force(s,n)=  (0.00945728111618-0j)
s=  1 force(s,n)=  (0.00873160114233-0j)
actual force: n=  27 MOL[i].f[n]=  0.015960013075
all forces: n= 

s=  0 force(s,n)=  (0.015960013075-0j)
s=  1 force(s,n)=  (0.0170677910321-0j)
actual force: n=  28 MOL[i].f[n]=  0.0298023896265
all forces: n= 

s=  0 force(s,n)=  (0.0298023896265-0j)
s=  1 force(s,n)=  (0.0284380028441-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0173047853447
all forces: n= 

s=  0 force(s,n)=  (-0.0173047853447-0j)
s=  1 force(s,n)=  (-0.0160983047064-0j)
actual force: n=  30 MOL[i].f[n]=  0.041650676311
all forces: n= 

s=  0 force(s,n)=  (0.041650676311-0j)
s=  1 force(s,n)=  (0.0417838306522-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00769964040853
all forces: n= 

s=  0 force(s,n)=  (-0.00769964040853-0j)
s=  1 force(s,n)=  (-0.0077081544149-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0468121733556
all forces: n= 

s=  0 force(s,n)=  (-0.0468121733556-0j)
s=  1 force(s,n)=  (-0.0473194544863-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0412526069454
all forces: n= 

s=  0 force(s,n)=  (-0.0412526069454-0j)
s=  1 force(s,n)=  (0.0420190504349-0j)
actual force: n=  34 MOL[i].f[n]=  0.0867205620974
all forces: n= 

s=  0 force(s,n)=  (0.0867205620974-0j)
s=  1 force(s,n)=  (0.1064665103-0j)
actual force: n=  35 MOL[i].f[n]=  0.121481337032
all forces: n= 

s=  0 force(s,n)=  (0.121481337032-0j)
s=  1 force(s,n)=  (0.17794335694-0j)
actual force: n=  36 MOL[i].f[n]=  0.00382991656228
all forces: n= 

s=  0 force(s,n)=  (0.00382991656228-0j)
s=  1 force(s,n)=  (-0.00432922193535-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0581363346311
all forces: n= 

s=  0 force(s,n)=  (-0.0581363346311-0j)
s=  1 force(s,n)=  (-0.0582345479044-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0409813162381
all forces: n= 

s=  0 force(s,n)=  (-0.0409813162381-0j)
s=  1 force(s,n)=  (-0.0357812827557-0j)
actual force: n=  39 MOL[i].f[n]=  0.0463547379377
all forces: n= 

s=  0 force(s,n)=  (0.0463547379377-0j)
s=  1 force(s,n)=  (-0.0752897159439-0j)
actual force: n=  40 MOL[i].f[n]=  -0.122200692951
all forces: n= 

s=  0 force(s,n)=  (-0.122200692951-0j)
s=  1 force(s,n)=  (-0.127732623756-0j)
actual force: n=  41 MOL[i].f[n]=  -0.101834122283
all forces: n= 

s=  0 force(s,n)=  (-0.101834122283-0j)
s=  1 force(s,n)=  (-0.124183390425-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0490501813011
all forces: n= 

s=  0 force(s,n)=  (-0.0490501813011-0j)
s=  1 force(s,n)=  (-0.021535371155-0j)
actual force: n=  43 MOL[i].f[n]=  0.107673902162
all forces: n= 

s=  0 force(s,n)=  (0.107673902162-0j)
s=  1 force(s,n)=  (0.0897018505654-0j)
actual force: n=  44 MOL[i].f[n]=  0.0271008748016
all forces: n= 

s=  0 force(s,n)=  (0.0271008748016-0j)
s=  1 force(s,n)=  (0.0205261330656-0j)
actual force: n=  45 MOL[i].f[n]=  -0.028811443432
all forces: n= 

s=  0 force(s,n)=  (-0.028811443432-0j)
s=  1 force(s,n)=  (0.0279225056632-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0664644197509
all forces: n= 

s=  0 force(s,n)=  (-0.0664644197509-0j)
s=  1 force(s,n)=  (-0.0212044640055-0j)
actual force: n=  47 MOL[i].f[n]=  -0.002218159666
all forces: n= 

s=  0 force(s,n)=  (-0.002218159666-0j)
s=  1 force(s,n)=  (-0.0832802147107-0j)
actual force: n=  48 MOL[i].f[n]=  0.110135527015
all forces: n= 

s=  0 force(s,n)=  (0.110135527015-0j)
s=  1 force(s,n)=  (0.0570951342621-0j)
actual force: n=  49 MOL[i].f[n]=  0.0389153716772
all forces: n= 

s=  0 force(s,n)=  (0.0389153716772-0j)
s=  1 force(s,n)=  (0.027839909887-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0945351641836
all forces: n= 

s=  0 force(s,n)=  (-0.0945351641836-0j)
s=  1 force(s,n)=  (-0.075006970514-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0174605963416
all forces: n= 

s=  0 force(s,n)=  (-0.0174605963416-0j)
s=  1 force(s,n)=  (-0.0124013380849-0j)
actual force: n=  52 MOL[i].f[n]=  0.0504402729539
all forces: n= 

s=  0 force(s,n)=  (0.0504402729539-0j)
s=  1 force(s,n)=  (0.0264994107578-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0309515432932
all forces: n= 

s=  0 force(s,n)=  (-0.0309515432932-0j)
s=  1 force(s,n)=  (0.0462677197221-0j)
actual force: n=  54 MOL[i].f[n]=  0.0655750567792
all forces: n= 

s=  0 force(s,n)=  (0.0655750567792-0j)
s=  1 force(s,n)=  (0.0629167732664-0j)
actual force: n=  55 MOL[i].f[n]=  -0.054617172795
all forces: n= 

s=  0 force(s,n)=  (-0.054617172795-0j)
s=  1 force(s,n)=  (-0.0412258558949-0j)
actual force: n=  56 MOL[i].f[n]=  0.1585718447
all forces: n= 

s=  0 force(s,n)=  (0.1585718447-0j)
s=  1 force(s,n)=  (0.101027478228-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0282281970503
all forces: n= 

s=  0 force(s,n)=  (-0.0282281970503-0j)
s=  1 force(s,n)=  (-0.0221426724897-0j)
actual force: n=  58 MOL[i].f[n]=  0.01348966645
all forces: n= 

s=  0 force(s,n)=  (0.01348966645-0j)
s=  1 force(s,n)=  (0.0108662759621-0j)
actual force: n=  59 MOL[i].f[n]=  0.0387628278722
all forces: n= 

s=  0 force(s,n)=  (0.0387628278722-0j)
s=  1 force(s,n)=  (0.0344080965049-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0610919701782
all forces: n= 

s=  0 force(s,n)=  (-0.0610919701782-0j)
s=  1 force(s,n)=  (-0.00690227057103-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0672761014272
all forces: n= 

s=  0 force(s,n)=  (-0.0672761014272-0j)
s=  1 force(s,n)=  (-0.0528256132949-0j)
actual force: n=  62 MOL[i].f[n]=  -0.00657379230421
all forces: n= 

s=  0 force(s,n)=  (-0.00657379230421-0j)
s=  1 force(s,n)=  (-0.0204502962682-0j)
actual force: n=  63 MOL[i].f[n]=  0.044818597952
all forces: n= 

s=  0 force(s,n)=  (0.044818597952-0j)
s=  1 force(s,n)=  (0.0457825971309-0j)
actual force: n=  64 MOL[i].f[n]=  0.00337353106634
all forces: n= 

s=  0 force(s,n)=  (0.00337353106634-0j)
s=  1 force(s,n)=  (0.00716488202448-0j)
actual force: n=  65 MOL[i].f[n]=  0.0169774456029
all forces: n= 

s=  0 force(s,n)=  (0.0169774456029-0j)
s=  1 force(s,n)=  (0.0158723716948-0j)
actual force: n=  66 MOL[i].f[n]=  0.00628428902495
all forces: n= 

s=  0 force(s,n)=  (0.00628428902495-0j)
s=  1 force(s,n)=  (-0.0122355052625-0j)
actual force: n=  67 MOL[i].f[n]=  0.0577911542703
all forces: n= 

s=  0 force(s,n)=  (0.0577911542703-0j)
s=  1 force(s,n)=  (0.0433783746763-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0464797783436
all forces: n= 

s=  0 force(s,n)=  (-0.0464797783436-0j)
s=  1 force(s,n)=  (-0.0225484450999-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0877374352428
all forces: n= 

s=  0 force(s,n)=  (-0.0877374352428-0j)
s=  1 force(s,n)=  (-0.0882754841984-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00620524031401
all forces: n= 

s=  0 force(s,n)=  (-0.00620524031401-0j)
s=  1 force(s,n)=  (-0.00448817411673-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0161521345217
all forces: n= 

s=  0 force(s,n)=  (-0.0161521345217-0j)
s=  1 force(s,n)=  (-0.0164226832842-0j)
actual force: n=  72 MOL[i].f[n]=  0.00188252987946
all forces: n= 

s=  0 force(s,n)=  (0.00188252987946-0j)
s=  1 force(s,n)=  (0.00254841341018-0j)
actual force: n=  73 MOL[i].f[n]=  0.000134662870036
all forces: n= 

s=  0 force(s,n)=  (0.000134662870036-0j)
s=  1 force(s,n)=  (0.00357340856713-0j)
actual force: n=  74 MOL[i].f[n]=  0.0212674866858
all forces: n= 

s=  0 force(s,n)=  (0.0212674866858-0j)
s=  1 force(s,n)=  (0.0215312340609-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00681080998738
all forces: n= 

s=  0 force(s,n)=  (-0.00681080998738-0j)
s=  1 force(s,n)=  (-0.00546748328084-0j)
actual force: n=  76 MOL[i].f[n]=  0.0216702893227
all forces: n= 

s=  0 force(s,n)=  (0.0216702893227-0j)
s=  1 force(s,n)=  (0.0123885945201-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0216457274827
all forces: n= 

s=  0 force(s,n)=  (-0.0216457274827-0j)
s=  1 force(s,n)=  (-0.0232612355835-0j)
half  4.73409807103 -1.36379745417 -0.092638377011 -113.534639465
end  4.73409807103 -2.29018122428 -0.092638377011 0.184331923852
Hopping probability matrix = 

     0.65243131     0.34756869
     0.39693614     0.60306386
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.73409807103 -2.2064516129 -0.092638377011
n= 0 D(0,1,n)=  -3.71889205595
n= 1 D(0,1,n)=  -1.59603878147
n= 2 D(0,1,n)=  -1.13343062246
n= 3 D(0,1,n)=  0.492364827359
n= 4 D(0,1,n)=  -0.530635566281
n= 5 D(0,1,n)=  0.43821670171
n= 6 D(0,1,n)=  -3.55157937905
n= 7 D(0,1,n)=  -5.74118656154
n= 8 D(0,1,n)=  -1.22315268323
n= 9 D(0,1,n)=  10.4300849722
n= 10 D(0,1,n)=  -1.19075102651
n= 11 D(0,1,n)=  0.195949146834
n= 12 D(0,1,n)=  -7.74287193032
n= 13 D(0,1,n)=  3.9701416154
n= 14 D(0,1,n)=  0.127923373667
n= 15 D(0,1,n)=  -4.04175336646
n= 16 D(0,1,n)=  0.0687985869505
n= 17 D(0,1,n)=  2.68045431454
n= 18 D(0,1,n)=  1.41691410779
n= 19 D(0,1,n)=  0.816246614556
n= 20 D(0,1,n)=  0.310638761798
n= 21 D(0,1,n)=  0.228526481973
n= 22 D(0,1,n)=  0.490805806203
n= 23 D(0,1,n)=  0.886033164847
n= 24 D(0,1,n)=  -1.05958427327
n= 25 D(0,1,n)=  1.83421326349
n= 26 D(0,1,n)=  0.404601743946
n= 27 D(0,1,n)=  0.916713910535
n= 28 D(0,1,n)=  -0.640569384099
n= 29 D(0,1,n)=  0.626028216517
n= 30 D(0,1,n)=  4.00004823347
n= 31 D(0,1,n)=  0.631109835348
n= 32 D(0,1,n)=  -2.69252722141
n= 33 D(0,1,n)=  -2.2871460045
n= 34 D(0,1,n)=  2.66457021028
n= 35 D(0,1,n)=  -0.317304932235
n= 36 D(0,1,n)=  -2.71170084858
n= 37 D(0,1,n)=  0.469496522249
n= 38 D(0,1,n)=  -0.243043798934
n= 39 D(0,1,n)=  12.6076666739
n= 40 D(0,1,n)=  -3.62597274734
n= 41 D(0,1,n)=  1.36166496026
n= 42 D(0,1,n)=  0.0499479560128
n= 43 D(0,1,n)=  0.738231964884
n= 44 D(0,1,n)=  0.02252692477
n= 45 D(0,1,n)=  -3.72033919387
n= 46 D(0,1,n)=  3.12526067066
n= 47 D(0,1,n)=  6.72331702806
n= 48 D(0,1,n)=  -0.508198508359
n= 49 D(0,1,n)=  -10.0225498514
n= 50 D(0,1,n)=  6.75726735032
n= 51 D(0,1,n)=  -2.51558999983
n= 52 D(0,1,n)=  -2.07024780788
n= 53 D(0,1,n)=  -1.0336442289
n= 54 D(0,1,n)=  -2.28092598382
n= 55 D(0,1,n)=  8.6120278919
n= 56 D(0,1,n)=  -10.8863136805
n= 57 D(0,1,n)=  -2.00532037674
n= 58 D(0,1,n)=  6.49619593908
n= 59 D(0,1,n)=  -5.47672416764
n= 60 D(0,1,n)=  3.4015857483
n= 61 D(0,1,n)=  -1.45492994061
n= 62 D(0,1,n)=  -1.48004878039
n= 63 D(0,1,n)=  0.549183672269
n= 64 D(0,1,n)=  0.0806211310055
n= 65 D(0,1,n)=  -0.159624049075
n= 66 D(0,1,n)=  0.451048885427
n= 67 D(0,1,n)=  -4.48926941232
n= 68 D(0,1,n)=  2.50278821713
n= 69 D(0,1,n)=  1.75097637944
n= 70 D(0,1,n)=  1.2517749063
n= 71 D(0,1,n)=  1.49605546685
n= 72 D(0,1,n)=  -0.0739639435592
n= 73 D(0,1,n)=  0.0725065860916
n= 74 D(0,1,n)=  -0.0548246813593
n= 75 D(0,1,n)=  -0.0771959843684
n= 76 D(0,1,n)=  0.0401495350497
n= 77 D(0,1,n)=  0.167173474877
v=  [-0.00056375857905527739, 0.00010238656076763653, 6.4889460255806606e-05, -0.00014308878962382624, -9.5714308381464975e-05, -2.9724581649818959e-05, 0.00042997557107993603, 0.00035374404094908171, 0.00027397325289649942, 0.00063452152593244959, -0.00050999638691046978, 2.2043100115211286e-05, -0.00056604771372696248, -0.00024008932326546138, 0.0003335035991454884, -9.1683610175073143e-05, -0.00017751289750115993, -0.00049497722519893249, 0.0022848551329875334, 0.0016297560897482008, -0.0026061537746923467, 0.00081099870175627804, 0.0010700584247173529, -0.0007117585687501075, 0.0024179441231062982, 0.0020481100833852641, -0.0020837818982875986, 0.0022631375749778333, -0.001131275940041285, 0.00029603780546347589, -0.00067719157097623738, 0.00015075839800877312, 0.0029049891282589397, -0.00080608530765455212, -0.00012643577166655305, -8.3593389445082598e-05, -0.00033105995090328545, -0.00091056448679542959, 0.0013247767227467873, 0.00018810742482588491, -0.00033872625773823231, -0.00015155850626504488, -0.00055724668479862553, 0.0019562582849536212, -0.0017439382469212914, 8.2420391322579335e-05, 0.00047644117414478347, -0.00052994947285424138, 0.00065440900342559022, 0.00043778962908135006, 0.0011032205668309108, 0.00026624088853333686, -0.0004209546583792511, 0.00042063481574491684, 8.5700489931019903e-05, 0.00079294813651872734, -0.00090151392835206661, -0.0015915323460544259, -0.0015526479511952993, 0.0031585896719468444, -0.0004207330141065348, 0.00047263865178114029, 0.00014436055945992715, 0.0012870964807005232, -0.0034645246405171897, -0.0014726430272633739, -0.00019401871135105568, -0.00071170973648284263, -8.1888564432595171e-05, 0.00066546743296058003, 0.0020110325152208138, 0.00071866179087945947, -0.00038918838107054583, 0.0013837943658370538, 0.00059993121277049854, 0.00033162881882722932, -0.0024461242351713655, -0.0009846039645967444]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999697
Pold_max = 1.9996602
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9996602
den_err = 1.9988026
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999857
Pold_max = 1.9999697
den_err = 1.9998502
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999951
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999909
Pold_max = 1.9999857
den_err = 1.9999951
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999910
Pold_max = 1.9999909
den_err = 1.9999956
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999779
Pold_max = 1.9999998
den_err = 0.39999912
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998494
Pold_max = 1.6006948
den_err = 0.31999326
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8837809
Pold_max = 1.5328741
den_err = 0.25596892
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5455550
Pold_max = 1.4659698
den_err = 0.18093186
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5138801
Pold_max = 1.4047206
den_err = 0.13100945
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5029851
Pold_max = 1.3461978
den_err = 0.10705944
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4965667
Pold_max = 1.3783717
den_err = 0.086839485
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4921261
Pold_max = 1.4032944
den_err = 0.070176172
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4890154
Pold_max = 1.4219488
den_err = 0.056595973
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4868089
Pold_max = 1.4359843
den_err = 0.045591865
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4852233
Pold_max = 1.4465905
den_err = 0.036703484
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4840677
Pold_max = 1.4546342
den_err = 0.029537268
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4832121
Pold_max = 1.4607520
den_err = 0.023765887
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4825673
Pold_max = 1.4654152
den_err = 0.019120914
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4820716
Pold_max = 1.4689746
den_err = 0.015383952
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4816822
Pold_max = 1.4716931
den_err = 0.012378130
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4813692
Pold_max = 1.4737688
den_err = 0.0099606117
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4811116
Pold_max = 1.4753515
den_err = 0.0080162589
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4808947
Pold_max = 1.4765550
den_err = 0.0064523674
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4807081
Pold_max = 1.4774663
den_err = 0.0051943543
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4805446
Pold_max = 1.4781520
den_err = 0.0041822458
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4803990
Pold_max = 1.4786632
den_err = 0.0033678320
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4802676
Pold_max = 1.4790395
den_err = 0.0027123664
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4801479
Pold_max = 1.4793114
den_err = 0.0021847119
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4800378
Pold_max = 1.4795027
den_err = 0.0018386663
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4799362
Pold_max = 1.4796317
den_err = 0.0015478303
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4798419
Pold_max = 1.4797129
den_err = 0.0013032897
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4797542
Pold_max = 1.4797576
den_err = 0.0010976559
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4796725
Pold_max = 1.4797744
den_err = 0.00092471446
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4795964
Pold_max = 1.4797704
den_err = 0.00077924170
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4795254
Pold_max = 1.4797508
den_err = 0.00065684836
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4794592
Pold_max = 1.4797199
den_err = 0.00055384769
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4793976
Pold_max = 1.4796810
den_err = 0.00046714361
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4793401
Pold_max = 1.4796367
den_err = 0.00039653340
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4792867
Pold_max = 1.4795888
den_err = 0.00034729047
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4792370
Pold_max = 1.4795391
den_err = 0.00030588498
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4791908
Pold_max = 1.4794886
den_err = 0.00027162013
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4791479
Pold_max = 1.4794383
den_err = 0.00024188626
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4791081
Pold_max = 1.4793888
den_err = 0.00021560158
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4790712
Pold_max = 1.4793406
den_err = 0.00019234300
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4790371
Pold_max = 1.4792941
den_err = 0.00017267868
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4790055
Pold_max = 1.4792495
den_err = 0.00015527790
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4789762
Pold_max = 1.4792070
den_err = 0.00013968041
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4789492
Pold_max = 1.4791667
den_err = 0.00012569520
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4789242
Pold_max = 1.4791286
den_err = 0.00011315150
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4789011
Pold_max = 1.4790927
den_err = 0.00010189681
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4788798
Pold_max = 1.4790590
den_err = 9.1794974e-05
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4788602
Pold_max = 1.4790275
den_err = 8.2724495e-05
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4788421
Pold_max = 1.4789979
den_err = 7.4576979e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4788253
Pold_max = 1.4789704
den_err = 6.7255715e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4788099
Pold_max = 1.4789447
den_err = 6.0674403e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4787957
Pold_max = 1.4789208
den_err = 5.4756019e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4787827
Pold_max = 1.4788987
den_err = 4.9431795e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4787706
Pold_max = 1.4788781
den_err = 4.4640316e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4787595
Pold_max = 1.4788590
den_err = 4.0326711e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4787493
Pold_max = 1.4788413
den_err = 3.6441931e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4787399
Pold_max = 1.4788250
den_err = 3.2942119e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4787313
Pold_max = 1.4788098
den_err = 2.9788038e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4787233
Pold_max = 1.4787958
den_err = 2.6944571e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4787160
Pold_max = 1.4787829
den_err = 2.4380273e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4787092
Pold_max = 1.4787710
den_err = 2.2066976e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4787030
Pold_max = 1.4787600
den_err = 2.0288221e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4786973
Pold_max = 1.4787498
den_err = 1.8900980e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4786921
Pold_max = 1.4787405
den_err = 1.7602337e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4786872
Pold_max = 1.4787318
den_err = 1.6387778e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4786828
Pold_max = 1.4787239
den_err = 1.5252801e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4786787
Pold_max = 1.4787166
den_err = 1.4192963e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4786749
Pold_max = 1.4787098
den_err = 1.3203926e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4786715
Pold_max = 1.4787036
den_err = 1.2281482e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4786683
Pold_max = 1.4786979
den_err = 1.1421576e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4786654
Pold_max = 1.4786926
den_err = 1.0620321e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4786627
Pold_max = 1.4786877
den_err = 9.8740056e-06
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4786602
Pold_max = 1.4786832
den_err = 9.1791012e-06
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4786579
Pold_max = 1.4786791
den_err = 8.5322617e-06
Using constant lamb_min = 0.20000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.1770000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7130000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.08365
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3070000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.35882
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  16.504
actual force: n=  0 MOL[i].f[n]=  -0.0374294412142
all forces: n= 

s=  0 force(s,n)=  (-0.0374294412142-0j)
s=  1 force(s,n)=  (-0.0422625906799-0j)
actual force: n=  1 MOL[i].f[n]=  0.0353457252408
all forces: n= 

s=  0 force(s,n)=  (0.0353457252408-0j)
s=  1 force(s,n)=  (0.0290511680424-0j)
actual force: n=  2 MOL[i].f[n]=  0.0461940739239
all forces: n= 

s=  0 force(s,n)=  (0.0461940739239-0j)
s=  1 force(s,n)=  (0.0459389929424-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0887082540888
all forces: n= 

s=  0 force(s,n)=  (-0.0887082540888-0j)
s=  1 force(s,n)=  (-0.0839879800347-0j)
actual force: n=  4 MOL[i].f[n]=  -0.113347236199
all forces: n= 

s=  0 force(s,n)=  (-0.113347236199-0j)
s=  1 force(s,n)=  (-0.0975916702817-0j)
actual force: n=  5 MOL[i].f[n]=  -0.00721764229512
all forces: n= 

s=  0 force(s,n)=  (-0.00721764229512-0j)
s=  1 force(s,n)=  (-0.00597508095269-0j)
actual force: n=  6 MOL[i].f[n]=  0.103292126875
all forces: n= 

s=  0 force(s,n)=  (0.103292126875-0j)
s=  1 force(s,n)=  (0.073883827787-0j)
actual force: n=  7 MOL[i].f[n]=  0.121748849611
all forces: n= 

s=  0 force(s,n)=  (0.121748849611-0j)
s=  1 force(s,n)=  (0.0967696524502-0j)
actual force: n=  8 MOL[i].f[n]=  0.0327063516458
all forces: n= 

s=  0 force(s,n)=  (0.0327063516458-0j)
s=  1 force(s,n)=  (0.0387840183399-0j)
actual force: n=  9 MOL[i].f[n]=  0.0471900350159
all forces: n= 

s=  0 force(s,n)=  (0.0471900350159-0j)
s=  1 force(s,n)=  (0.0542893441198-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0320621950852
all forces: n= 

s=  0 force(s,n)=  (-0.0320621950852-0j)
s=  1 force(s,n)=  (-0.0336277888028-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0598970033272
all forces: n= 

s=  0 force(s,n)=  (-0.0598970033272-0j)
s=  1 force(s,n)=  (-0.0662593801759-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0346890184759
all forces: n= 

s=  0 force(s,n)=  (-0.0346890184759-0j)
s=  1 force(s,n)=  (-0.0473789498205-0j)
actual force: n=  13 MOL[i].f[n]=  0.0460947125121
all forces: n= 

s=  0 force(s,n)=  (0.0460947125121-0j)
s=  1 force(s,n)=  (0.033647151473-0j)
actual force: n=  14 MOL[i].f[n]=  0.0436023666328
all forces: n= 

s=  0 force(s,n)=  (0.0436023666328-0j)
s=  1 force(s,n)=  (0.045085021857-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0189555674083
all forces: n= 

s=  0 force(s,n)=  (-0.0189555674083-0j)
s=  1 force(s,n)=  (-0.00999644584874-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0818851572569
all forces: n= 

s=  0 force(s,n)=  (-0.0818851572569-0j)
s=  1 force(s,n)=  (-0.0664348675368-0j)
actual force: n=  17 MOL[i].f[n]=  0.0193332682047
all forces: n= 

s=  0 force(s,n)=  (0.0193332682047-0j)
s=  1 force(s,n)=  (0.0174337710339-0j)
actual force: n=  18 MOL[i].f[n]=  0.0304048844996
all forces: n= 

s=  0 force(s,n)=  (0.0304048844996-0j)
s=  1 force(s,n)=  (0.0299396778426-0j)
actual force: n=  19 MOL[i].f[n]=  0.0258224659702
all forces: n= 

s=  0 force(s,n)=  (0.0258224659702-0j)
s=  1 force(s,n)=  (0.0247840974567-0j)
actual force: n=  20 MOL[i].f[n]=  -0.022410496775
all forces: n= 

s=  0 force(s,n)=  (-0.022410496775-0j)
s=  1 force(s,n)=  (-0.0197613532386-0j)
actual force: n=  21 MOL[i].f[n]=  0.00688072640682
all forces: n= 

s=  0 force(s,n)=  (0.00688072640682-0j)
s=  1 force(s,n)=  (0.0055373665429-0j)
actual force: n=  22 MOL[i].f[n]=  0.0175687336073
all forces: n= 

s=  0 force(s,n)=  (0.0175687336073-0j)
s=  1 force(s,n)=  (0.0163607838612-0j)
actual force: n=  23 MOL[i].f[n]=  0.0198022494758
all forces: n= 

s=  0 force(s,n)=  (0.0198022494758-0j)
s=  1 force(s,n)=  (0.021071255152-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0666172279744
all forces: n= 

s=  0 force(s,n)=  (-0.0666172279744-0j)
s=  1 force(s,n)=  (-0.0667611477697-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0473252970807
all forces: n= 

s=  0 force(s,n)=  (-0.0473252970807-0j)
s=  1 force(s,n)=  (-0.0453208841891-0j)
actual force: n=  26 MOL[i].f[n]=  0.00785812579307
all forces: n= 

s=  0 force(s,n)=  (0.00785812579307-0j)
s=  1 force(s,n)=  (0.00714082140212-0j)
actual force: n=  27 MOL[i].f[n]=  0.0130708297609
all forces: n= 

s=  0 force(s,n)=  (0.0130708297609-0j)
s=  1 force(s,n)=  (0.0139564395343-0j)
actual force: n=  28 MOL[i].f[n]=  0.0331783721426
all forces: n= 

s=  0 force(s,n)=  (0.0331783721426-0j)
s=  1 force(s,n)=  (0.032071029023-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0153207555545
all forces: n= 

s=  0 force(s,n)=  (-0.0153207555545-0j)
s=  1 force(s,n)=  (-0.0143905106786-0j)
actual force: n=  30 MOL[i].f[n]=  0.0761885419011
all forces: n= 

s=  0 force(s,n)=  (0.0761885419011-0j)
s=  1 force(s,n)=  (0.0761777790662-0j)
actual force: n=  31 MOL[i].f[n]=  -0.0102498133769
all forces: n= 

s=  0 force(s,n)=  (-0.0102498133769-0j)
s=  1 force(s,n)=  (-0.0102721600945-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0774959884842
all forces: n= 

s=  0 force(s,n)=  (-0.0774959884842-0j)
s=  1 force(s,n)=  (-0.0778647993711-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0255109398971
all forces: n= 

s=  0 force(s,n)=  (-0.0255109398971-0j)
s=  1 force(s,n)=  (0.0512629891812-0j)
actual force: n=  34 MOL[i].f[n]=  0.0818728877266
all forces: n= 

s=  0 force(s,n)=  (0.0818728877266-0j)
s=  1 force(s,n)=  (0.100125601256-0j)
actual force: n=  35 MOL[i].f[n]=  0.115608505703
all forces: n= 

s=  0 force(s,n)=  (0.115608505703-0j)
s=  1 force(s,n)=  (0.17085407278-0j)
actual force: n=  36 MOL[i].f[n]=  0.00116168719373
all forces: n= 

s=  0 force(s,n)=  (0.00116168719373-0j)
s=  1 force(s,n)=  (-0.00645996331026-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0509188383333
all forces: n= 

s=  0 force(s,n)=  (-0.0509188383333-0j)
s=  1 force(s,n)=  (-0.0511063574405-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0424604808225
all forces: n= 

s=  0 force(s,n)=  (-0.0424604808225-0j)
s=  1 force(s,n)=  (-0.0374787281055-0j)
actual force: n=  39 MOL[i].f[n]=  0.0359629252824
all forces: n= 

s=  0 force(s,n)=  (0.0359629252824-0j)
s=  1 force(s,n)=  (-0.0833147914981-0j)
actual force: n=  40 MOL[i].f[n]=  -0.102902903303
all forces: n= 

s=  0 force(s,n)=  (-0.102902903303-0j)
s=  1 force(s,n)=  (-0.108926593339-0j)
actual force: n=  41 MOL[i].f[n]=  -0.109998598303
all forces: n= 

s=  0 force(s,n)=  (-0.109998598303-0j)
s=  1 force(s,n)=  (-0.126984771345-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0391027316351
all forces: n= 

s=  0 force(s,n)=  (-0.0391027316351-0j)
s=  1 force(s,n)=  (-0.0124750197538-0j)
actual force: n=  43 MOL[i].f[n]=  0.0863319813596
all forces: n= 

s=  0 force(s,n)=  (0.0863319813596-0j)
s=  1 force(s,n)=  (0.070675131999-0j)
actual force: n=  44 MOL[i].f[n]=  0.0289052240961
all forces: n= 

s=  0 force(s,n)=  (0.0289052240961-0j)
s=  1 force(s,n)=  (0.0227917296077-0j)
actual force: n=  45 MOL[i].f[n]=  -0.00604208198305
all forces: n= 

s=  0 force(s,n)=  (-0.00604208198305-0j)
s=  1 force(s,n)=  (0.0468170674221-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0678929512381
all forces: n= 

s=  0 force(s,n)=  (-0.0678929512381-0j)
s=  1 force(s,n)=  (-0.0220331038269-0j)
actual force: n=  47 MOL[i].f[n]=  0.0294439869626
all forces: n= 

s=  0 force(s,n)=  (0.0294439869626-0j)
s=  1 force(s,n)=  (-0.0617163425529-0j)
actual force: n=  48 MOL[i].f[n]=  0.108224119556
all forces: n= 

s=  0 force(s,n)=  (0.108224119556-0j)
s=  1 force(s,n)=  (0.0546577823224-0j)
actual force: n=  49 MOL[i].f[n]=  0.0350008800487
all forces: n= 

s=  0 force(s,n)=  (0.0350008800487-0j)
s=  1 force(s,n)=  (0.0226373888118-0j)
actual force: n=  50 MOL[i].f[n]=  -0.102521393104
all forces: n= 

s=  0 force(s,n)=  (-0.102521393104-0j)
s=  1 force(s,n)=  (-0.0795653318097-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0165572916666
all forces: n= 

s=  0 force(s,n)=  (-0.0165572916666-0j)
s=  1 force(s,n)=  (-0.00864615864745-0j)
actual force: n=  52 MOL[i].f[n]=  0.0524371770659
all forces: n= 

s=  0 force(s,n)=  (0.0524371770659-0j)
s=  1 force(s,n)=  (0.0251770412983-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0464816604082
all forces: n= 

s=  0 force(s,n)=  (-0.0464816604082-0j)
s=  1 force(s,n)=  (0.0398883329302-0j)
actual force: n=  54 MOL[i].f[n]=  0.0634483318327
all forces: n= 

s=  0 force(s,n)=  (0.0634483318327-0j)
s=  1 force(s,n)=  (0.057439038519-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0558261632059
all forces: n= 

s=  0 force(s,n)=  (-0.0558261632059-0j)
s=  1 force(s,n)=  (-0.0388575037918-0j)
actual force: n=  56 MOL[i].f[n]=  0.196094418027
all forces: n= 

s=  0 force(s,n)=  (0.196094418027-0j)
s=  1 force(s,n)=  (0.12996762259-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0270737650068
all forces: n= 

s=  0 force(s,n)=  (-0.0270737650068-0j)
s=  1 force(s,n)=  (-0.0209412936718-0j)
actual force: n=  58 MOL[i].f[n]=  0.0127509177424
all forces: n= 

s=  0 force(s,n)=  (0.0127509177424-0j)
s=  1 force(s,n)=  (0.00935035031558-0j)
actual force: n=  59 MOL[i].f[n]=  0.0157761748854
all forces: n= 

s=  0 force(s,n)=  (0.0157761748854-0j)
s=  1 force(s,n)=  (0.0117794527204-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0521101122291
all forces: n= 

s=  0 force(s,n)=  (-0.0521101122291-0j)
s=  1 force(s,n)=  (0.00293991883646-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0701949927829
all forces: n= 

s=  0 force(s,n)=  (-0.0701949927829-0j)
s=  1 force(s,n)=  (-0.0536009781327-0j)
actual force: n=  62 MOL[i].f[n]=  -0.00722984827619
all forces: n= 

s=  0 force(s,n)=  (-0.00722984827619-0j)
s=  1 force(s,n)=  (-0.0227248086126-0j)
actual force: n=  63 MOL[i].f[n]=  0.0289677313195
all forces: n= 

s=  0 force(s,n)=  (0.0289677313195-0j)
s=  1 force(s,n)=  (0.0301719229271-0j)
actual force: n=  64 MOL[i].f[n]=  0.00506063252001
all forces: n= 

s=  0 force(s,n)=  (0.00506063252001-0j)
s=  1 force(s,n)=  (0.00902215262551-0j)
actual force: n=  65 MOL[i].f[n]=  0.0178111306039
all forces: n= 

s=  0 force(s,n)=  (0.0178111306039-0j)
s=  1 force(s,n)=  (0.016667695894-0j)
actual force: n=  66 MOL[i].f[n]=  0.0103378827755
all forces: n= 

s=  0 force(s,n)=  (0.0103378827755-0j)
s=  1 force(s,n)=  (-0.00474058254319-0j)
actual force: n=  67 MOL[i].f[n]=  0.0655015423882
all forces: n= 

s=  0 force(s,n)=  (0.0655015423882-0j)
s=  1 force(s,n)=  (0.0489057421625-0j)
actual force: n=  68 MOL[i].f[n]=  -0.062494036944
all forces: n= 

s=  0 force(s,n)=  (-0.062494036944-0j)
s=  1 force(s,n)=  (-0.0328609094882-0j)
actual force: n=  69 MOL[i].f[n]=  -0.100522038475
all forces: n= 

s=  0 force(s,n)=  (-0.100522038475-0j)
s=  1 force(s,n)=  (-0.101134317754-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00607231535783
all forces: n= 

s=  0 force(s,n)=  (-0.00607231535783-0j)
s=  1 force(s,n)=  (-0.003623232652-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0188814051001
all forces: n= 

s=  0 force(s,n)=  (-0.0188814051001-0j)
s=  1 force(s,n)=  (-0.0191650320469-0j)
actual force: n=  72 MOL[i].f[n]=  -0.000474987911437
all forces: n= 

s=  0 force(s,n)=  (-0.000474987911437-0j)
s=  1 force(s,n)=  (0.000389045715348-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00119711844803
all forces: n= 

s=  0 force(s,n)=  (-0.00119711844803-0j)
s=  1 force(s,n)=  (0.00268085302144-0j)
actual force: n=  74 MOL[i].f[n]=  0.0150838641322
all forces: n= 

s=  0 force(s,n)=  (0.0150838641322-0j)
s=  1 force(s,n)=  (0.0153154190776-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0113363644525
all forces: n= 

s=  0 force(s,n)=  (-0.0113363644525-0j)
s=  1 force(s,n)=  (-0.00936295848434-0j)
actual force: n=  76 MOL[i].f[n]=  0.0211601037323
all forces: n= 

s=  0 force(s,n)=  (0.0211601037323-0j)
s=  1 force(s,n)=  (0.0101369962914-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0158104306919
all forces: n= 

s=  0 force(s,n)=  (-0.0158104306919-0j)
s=  1 force(s,n)=  (-0.0179711579495-0j)
half  4.73123629524 -3.13283538301 -0.0887082540888 -113.533139669
end  4.73123629524 -4.0199179239 -0.0887082540888 0.182837467564
Hopping probability matrix = 

     0.31992556     0.68007444
      1.2093023    -0.20930233
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.73123629524 -2.66761382185 -0.0887082540888
n= 0 D(0,1,n)=  -0.521149371662
n= 1 D(0,1,n)=  -1.81707180351
n= 2 D(0,1,n)=  -3.39548250926
n= 3 D(0,1,n)=  1.86451208856
n= 4 D(0,1,n)=  2.58880264784
n= 5 D(0,1,n)=  2.50065480724
n= 6 D(0,1,n)=  -3.15462812587
n= 7 D(0,1,n)=  -5.90428100763
n= 8 D(0,1,n)=  -2.21293816968
n= 9 D(0,1,n)=  4.69315089622
n= 10 D(0,1,n)=  3.41191762697
n= 11 D(0,1,n)=  1.32066083656
n= 12 D(0,1,n)=  -4.25686336238
n= 13 D(0,1,n)=  1.46215014184
n= 14 D(0,1,n)=  -0.768379228144
n= 15 D(0,1,n)=  -4.26607217583
n= 16 D(0,1,n)=  2.99151033277
n= 17 D(0,1,n)=  6.48318639369
n= 18 D(0,1,n)=  -0.930443881921
n= 19 D(0,1,n)=  0.0483941127245
n= 20 D(0,1,n)=  -0.578686339545
n= 21 D(0,1,n)=  -0.161509711128
n= 22 D(0,1,n)=  -1.08737187613
n= 23 D(0,1,n)=  -1.22903624112
n= 24 D(0,1,n)=  1.44365702184
n= 25 D(0,1,n)=  -1.66118822966
n= 26 D(0,1,n)=  -0.504935633262
n= 27 D(0,1,n)=  0.803058846378
n= 28 D(0,1,n)=  0.0118089308745
n= 29 D(0,1,n)=  0.963548693743
n= 30 D(0,1,n)=  3.91174896071
n= 31 D(0,1,n)=  -1.38261886059
n= 32 D(0,1,n)=  -2.95611728349
n= 33 D(0,1,n)=  4.60051711885
n= 34 D(0,1,n)=  -0.686661743726
n= 35 D(0,1,n)=  3.29336107056
n= 36 D(0,1,n)=  0.443431313619
n= 37 D(0,1,n)=  1.95807713806
n= 38 D(0,1,n)=  0.356026859266
n= 39 D(0,1,n)=  -0.59901062068
n= 40 D(0,1,n)=  -1.74405790112
n= 41 D(0,1,n)=  -2.05463530791
n= 42 D(0,1,n)=  -0.0491727544847
n= 43 D(0,1,n)=  -0.304338338018
n= 44 D(0,1,n)=  -0.113052783619
n= 45 D(0,1,n)=  -0.382676166101
n= 46 D(0,1,n)=  5.66373050519
n= 47 D(0,1,n)=  -1.35090306532
n= 48 D(0,1,n)=  -2.05121759035
n= 49 D(0,1,n)=  -7.83056769049
n= 50 D(0,1,n)=  6.60674845754
n= 51 D(0,1,n)=  -0.563238539813
n= 52 D(0,1,n)=  0.691465935067
n= 53 D(0,1,n)=  -1.3254848519
n= 54 D(0,1,n)=  4.1614346274
n= 55 D(0,1,n)=  -3.90705824393
n= 56 D(0,1,n)=  -2.90981591774
n= 57 D(0,1,n)=  -3.36136397385
n= 58 D(0,1,n)=  3.15538386204
n= 59 D(0,1,n)=  -5.56751576885
n= 60 D(0,1,n)=  -1.49265543163
n= 61 D(0,1,n)=  0.467310019641
n= 62 D(0,1,n)=  1.28873824535
n= 63 D(0,1,n)=  -0.108005390603
n= 64 D(0,1,n)=  -0.121712890347
n= 65 D(0,1,n)=  -0.139005780346
n= 66 D(0,1,n)=  -2.62244216563
n= 67 D(0,1,n)=  3.02363154436
n= 68 D(0,1,n)=  0.857733634204
n= 69 D(0,1,n)=  2.55650390891
n= 70 D(0,1,n)=  0.929606147839
n= 71 D(0,1,n)=  1.20556262648
n= 72 D(0,1,n)=  -0.005991819576
n= 73 D(0,1,n)=  0.0773087052568
n= 74 D(0,1,n)=  0.290008754276
n= 75 D(0,1,n)=  0.0484262990534
n= 76 D(0,1,n)=  -0.0341690653314
n= 77 D(0,1,n)=  -0.0602414987328
v=  [-0.00061521346530585166, 7.4480641591989882e-05, -5.394152666328387e-06, -0.00016235682308163478, -0.00011349620468829827, 4.6520516921386062e-05, 0.0004198284588807495, 0.00026937001549774529, 0.00023054260752676967, 0.00083309683033491603, -0.00042625917542116936, 1.1077549928709774e-05, -0.00073875088246380791, -0.0001495467234225955, 0.00034787958527648011, -0.0002503196764580302, -0.00015321453432409705, -0.00026255062540927261, 0.0022485316614260036, 0.0019299383261819627, -0.0030785235835302516, 0.00082214164982111529, 0.00083206701779791215, -0.00098135847653237594, 0.0022626792188996637, 0.00087723526682888025, -0.0021975635338750414, 0.002722413113689346, -0.00076546579766606211, 0.00050962074561777012, 0.0016962458152472843, -0.00050658519401301967, 0.00089454528764588775, -0.00069538504456042596, -8.1809309097262287e-05, 0.00010051591547534898, -0.00014337523557948496, -0.0006918896871069345, 0.0010031294032395387, 0.00019926195223662695, -0.00046887329413012121, -0.0002960860047763155, -0.0010022928198671337, 0.0027758531645031555, -0.001473929393803709, 6.4224313134832693e-05, 0.00060204274453803052, -0.00054780390217287929, 0.00068531942487947187, 0.00021036187579765521, 0.0012284288243728037, 0.00023245797688491217, -0.00035014852455339036, 0.00033426600742868446, 0.00028151342301624459, 0.00061252451696341796, -0.00081877839899142067, -0.0032130937825209389, -0.00016830002345586523, 0.0011325981959399555, -0.00051778108577753604, 0.00042399748326622002, 0.00018044780216300703, 0.0015597781322889562, -0.0034574841693437745, -0.0013336387514654394, -0.00027144794349587812, -0.00055171281751568101, -0.00011056166338027332, 0.00058043068017926171, 0.0023118868665331655, 0.00098901919495050501, -0.00039672386021061051, 0.0014012804236994028, 0.00087859782903091375, 0.00022734752268819031, -0.0022292830232144372, -0.001180481185277811]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999776
Pold_max = 1.9999783
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999783
den_err = 1.9998845
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999896
Pold_max = 1.9999776
den_err = 1.9999008
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999995
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999900
Pold_max = 1.9999896
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999951
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999901
Pold_max = 1.9999900
den_err = 1.9999951
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999761
Pold_max = 1.9999998
den_err = 0.39999902
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999297
Pold_max = 1.6006024
den_err = 0.31999201
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9570788
Pold_max = 1.5301078
den_err = 0.25598232
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5544982
Pold_max = 1.4403504
den_err = 0.19563295
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5215338
Pold_max = 1.4112331
den_err = 0.13345925
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5064164
Pold_max = 1.3500938
den_err = 0.10723992
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4995556
Pold_max = 1.3658377
den_err = 0.086721181
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4948684
Pold_max = 1.3892422
den_err = 0.070167842
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4916335
Pold_max = 1.4092850
den_err = 0.056636041
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4893874
Pold_max = 1.4264017
den_err = 0.045652117
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4878230
Pold_max = 1.4394481
den_err = 0.036770417
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4867323
Pold_max = 1.4494359
den_err = 0.029604435
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4859729
Pold_max = 1.4571133
den_err = 0.023830358
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4854456
Pold_max = 1.4630371
den_err = 0.019181531
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4850812
Pold_max = 1.4676243
den_err = 0.015440436
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4848310
Pold_max = 1.4711885
den_err = 0.012430617
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4846607
Pold_max = 1.4739671
den_err = 0.010009416
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4845461
Pold_max = 1.4761399
den_err = 0.0080617451
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4844700
Pold_max = 1.4778440
den_err = 0.0064948924
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4844202
Pold_max = 1.4791844
den_err = 0.0052342402
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4843883
Pold_max = 1.4802416
den_err = 0.0042197712
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4843683
Pold_max = 1.4810773
den_err = 0.0034032312
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4843561
Pold_max = 1.4817395
den_err = 0.0027458342
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4843489
Pold_max = 1.4822653
den_err = 0.0022164085
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4843446
Pold_max = 1.4826834
den_err = 0.0017899042
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4843422
Pold_max = 1.4830165
den_err = 0.0015004497
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4843405
Pold_max = 1.4832821
den_err = 0.0012668336
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4843393
Pold_max = 1.4834941
den_err = 0.0010734078
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4843381
Pold_max = 1.4836634
den_err = 0.00091281700
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4843368
Pold_max = 1.4837986
den_err = 0.00077909943
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4843353
Pold_max = 1.4839065
den_err = 0.00066741816
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4843336
Pold_max = 1.4839926
den_err = 0.00057384443
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4843317
Pold_max = 1.4840611
den_err = 0.00049518314
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4843296
Pold_max = 1.4841156
den_err = 0.00042883237
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4843274
Pold_max = 1.4841588
den_err = 0.00037267002
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4843251
Pold_max = 1.4841930
den_err = 0.00032496254
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4843228
Pold_max = 1.4842199
den_err = 0.00028429130
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4843204
Pold_max = 1.4842409
den_err = 0.00024949315
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4843182
Pold_max = 1.4842573
den_err = 0.00021961246
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4843160
Pold_max = 1.4842699
den_err = 0.00019386238
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4843139
Pold_max = 1.4842796
den_err = 0.00017159349
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4843119
Pold_max = 1.4842868
den_err = 0.00015226852
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4843100
Pold_max = 1.4842922
den_err = 0.00013544172
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4843082
Pold_max = 1.4842962
den_err = 0.00012074235
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4843066
Pold_max = 1.4842989
den_err = 0.00010786106
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4843051
Pold_max = 1.4843008
den_err = 9.6539022e-05
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4843038
Pold_max = 1.4843020
den_err = 8.6558960e-05
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4843025
Pold_max = 1.4843026
den_err = 7.7737895e-05
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4843014
Pold_max = 1.4843028
den_err = 6.9921217e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4843005
Pold_max = 1.4843028
den_err = 6.2977851e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4842996
Pold_max = 1.4843025
den_err = 5.6796286e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4842988
Pold_max = 1.4843021
den_err = 5.1281328e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4842982
Pold_max = 1.4843016
den_err = 4.6351431e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4842976
Pold_max = 1.4843010
den_err = 4.1936498e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4842971
Pold_max = 1.4843005
den_err = 3.7976069e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4842967
Pold_max = 1.4842999
den_err = 3.4550193e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4842963
Pold_max = 1.4842993
den_err = 3.1704144e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4842960
Pold_max = 1.4842988
den_err = 2.9086648e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4842958
Pold_max = 1.4842983
den_err = 2.6680443e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4842956
Pold_max = 1.4842978
den_err = 2.4469373e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4842954
Pold_max = 1.4842974
den_err = 2.2438355e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4842953
Pold_max = 1.4842971
den_err = 2.0573340e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4842953
Pold_max = 1.4842967
den_err = 1.8861264e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4842952
Pold_max = 1.4842965
den_err = 1.7290001e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4842952
Pold_max = 1.4842962
den_err = 1.5848310e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4842952
Pold_max = 1.4842960
den_err = 1.4525787e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4842952
Pold_max = 1.4842959
den_err = 1.3312811e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4842953
Pold_max = 1.4842957
den_err = 1.2200495e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4842953
Pold_max = 1.4842956
den_err = 1.1180638e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4842954
Pold_max = 1.4842955
den_err = 1.0245678e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4842954
Pold_max = 1.4842955
den_err = 9.3886484e-06
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4842955
Pold_max = 1.4842955
den_err = 8.6031330e-06
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4842956
Pold_max = 1.4842955
den_err = 7.8832286e-06
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4842957
Pold_max = 1.4842955
den_err = 7.2235052e-06
Using constant lamb_min = 0.20000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Ground state calculations, time = 6.7710000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7120000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.17426
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3390000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.44743
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.2910000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.113
actual force: n=  0 MOL[i].f[n]=  0.00114115445705
all forces: n= 

s=  0 force(s,n)=  (0.00114115445705-0j)
s=  1 force(s,n)=  (-0.00360647657774-0j)
actual force: n=  1 MOL[i].f[n]=  0.0367610346275
all forces: n= 

s=  0 force(s,n)=  (0.0367610346275-0j)
s=  1 force(s,n)=  (0.0319879678505-0j)
actual force: n=  2 MOL[i].f[n]=  0.0340504307062
all forces: n= 

s=  0 force(s,n)=  (0.0340504307062-0j)
s=  1 force(s,n)=  (0.0349244406654-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0856925270588
all forces: n= 

s=  0 force(s,n)=  (-0.0856925270588-0j)
s=  1 force(s,n)=  (-0.0817467035072-0j)
actual force: n=  4 MOL[i].f[n]=  -0.106116868707
all forces: n= 

s=  0 force(s,n)=  (-0.106116868707-0j)
s=  1 force(s,n)=  (-0.0931489155429-0j)
actual force: n=  5 MOL[i].f[n]=  -0.00157517078007
all forces: n= 

s=  0 force(s,n)=  (-0.00157517078007-0j)
s=  1 force(s,n)=  (-0.00110692073268-0j)
actual force: n=  6 MOL[i].f[n]=  0.0846340612408
all forces: n= 

s=  0 force(s,n)=  (0.0846340612408-0j)
s=  1 force(s,n)=  (0.059172614809-0j)
actual force: n=  7 MOL[i].f[n]=  0.109934773435
all forces: n= 

s=  0 force(s,n)=  (0.109934773435-0j)
s=  1 force(s,n)=  (0.0876788094242-0j)
actual force: n=  8 MOL[i].f[n]=  0.0348951174939
all forces: n= 

s=  0 force(s,n)=  (0.0348951174939-0j)
s=  1 force(s,n)=  (0.0394387258717-0j)
actual force: n=  9 MOL[i].f[n]=  0.0539918157587
all forces: n= 

s=  0 force(s,n)=  (0.0539918157587-0j)
s=  1 force(s,n)=  (0.0604044996177-0j)
actual force: n=  10 MOL[i].f[n]=  -0.00706527310312
all forces: n= 

s=  0 force(s,n)=  (-0.00706527310312-0j)
s=  1 force(s,n)=  (-0.00857581822682-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0341186268426
all forces: n= 

s=  0 force(s,n)=  (-0.0341186268426-0j)
s=  1 force(s,n)=  (-0.0398608216913-0j)
actual force: n=  12 MOL[i].f[n]=  -0.00535332642149
all forces: n= 

s=  0 force(s,n)=  (-0.00535332642149-0j)
s=  1 force(s,n)=  (-0.0156319948563-0j)
actual force: n=  13 MOL[i].f[n]=  0.0433548076437
all forces: n= 

s=  0 force(s,n)=  (0.0433548076437-0j)
s=  1 force(s,n)=  (0.0334919795558-0j)
actual force: n=  14 MOL[i].f[n]=  0.0254086663022
all forces: n= 

s=  0 force(s,n)=  (0.0254086663022-0j)
s=  1 force(s,n)=  (0.0268919599642-0j)
actual force: n=  15 MOL[i].f[n]=  -0.00687403116385
all forces: n= 

s=  0 force(s,n)=  (-0.00687403116385-0j)
s=  1 force(s,n)=  (-0.00014102056709-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0787953912161
all forces: n= 

s=  0 force(s,n)=  (-0.0787953912161-0j)
s=  1 force(s,n)=  (-0.0665618735793-0j)
actual force: n=  17 MOL[i].f[n]=  0.019753992817
all forces: n= 

s=  0 force(s,n)=  (0.019753992817-0j)
s=  1 force(s,n)=  (0.0174013909575-0j)
actual force: n=  18 MOL[i].f[n]=  -0.00668752383701
all forces: n= 

s=  0 force(s,n)=  (-0.00668752383701-0j)
s=  1 force(s,n)=  (-0.0069705352354-0j)
actual force: n=  19 MOL[i].f[n]=  0.0171850534609
all forces: n= 

s=  0 force(s,n)=  (0.0171850534609-0j)
s=  1 force(s,n)=  (0.0161879434853-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0263831360201
all forces: n= 

s=  0 force(s,n)=  (-0.0263831360201-0j)
s=  1 force(s,n)=  (-0.0241131726245-0j)
actual force: n=  21 MOL[i].f[n]=  0.00628401993326
all forces: n= 

s=  0 force(s,n)=  (0.00628401993326-0j)
s=  1 force(s,n)=  (0.00503699256536-0j)
actual force: n=  22 MOL[i].f[n]=  0.0189295679048
all forces: n= 

s=  0 force(s,n)=  (0.0189295679048-0j)
s=  1 force(s,n)=  (0.0179241356749-0j)
actual force: n=  23 MOL[i].f[n]=  0.0227511128241
all forces: n= 

s=  0 force(s,n)=  (0.0227511128241-0j)
s=  1 force(s,n)=  (0.0238330643658-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0945990925388
all forces: n= 

s=  0 force(s,n)=  (-0.0945990925388-0j)
s=  1 force(s,n)=  (-0.0946563971893-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0609761345247
all forces: n= 

s=  0 force(s,n)=  (-0.0609761345247-0j)
s=  1 force(s,n)=  (-0.0591290156187-0j)
actual force: n=  26 MOL[i].f[n]=  0.00661930697944
all forces: n= 

s=  0 force(s,n)=  (0.00661930697944-0j)
s=  1 force(s,n)=  (0.00592774024768-0j)
actual force: n=  27 MOL[i].f[n]=  0.00860410135049
all forces: n= 

s=  0 force(s,n)=  (0.00860410135049-0j)
s=  1 force(s,n)=  (0.00940074124131-0j)
actual force: n=  28 MOL[i].f[n]=  0.0322524238501
all forces: n= 

s=  0 force(s,n)=  (0.0322524238501-0j)
s=  1 force(s,n)=  (0.0312736810633-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0155923724197
all forces: n= 

s=  0 force(s,n)=  (-0.0155923724197-0j)
s=  1 force(s,n)=  (-0.0147871080995-0j)
actual force: n=  30 MOL[i].f[n]=  0.0633801279906
all forces: n= 

s=  0 force(s,n)=  (0.0633801279906-0j)
s=  1 force(s,n)=  (0.063378559835-0j)
actual force: n=  31 MOL[i].f[n]=  -0.0102795112171
all forces: n= 

s=  0 force(s,n)=  (-0.0102795112171-0j)
s=  1 force(s,n)=  (-0.0103434164159-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0680779709935
all forces: n= 

s=  0 force(s,n)=  (-0.0680779709935-0j)
s=  1 force(s,n)=  (-0.0683475685474-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0118352579008
all forces: n= 

s=  0 force(s,n)=  (-0.0118352579008-0j)
s=  1 force(s,n)=  (0.0604055796271-0j)
actual force: n=  34 MOL[i].f[n]=  0.0783808767532
all forces: n= 

s=  0 force(s,n)=  (0.0783808767532-0j)
s=  1 force(s,n)=  (0.095092907955-0j)
actual force: n=  35 MOL[i].f[n]=  0.101674428452
all forces: n= 

s=  0 force(s,n)=  (0.101674428452-0j)
s=  1 force(s,n)=  (0.156556648909-0j)
actual force: n=  36 MOL[i].f[n]=  -0.00138282516445
all forces: n= 

s=  0 force(s,n)=  (-0.00138282516445-0j)
s=  1 force(s,n)=  (-0.00877502630651-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0442734364566
all forces: n= 

s=  0 force(s,n)=  (-0.0442734364566-0j)
s=  1 force(s,n)=  (-0.0443016753211-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0432774713593
all forces: n= 

s=  0 force(s,n)=  (-0.0432774713593-0j)
s=  1 force(s,n)=  (-0.0382866790889-0j)
actual force: n=  39 MOL[i].f[n]=  0.0194169197053
all forces: n= 

s=  0 force(s,n)=  (0.0194169197053-0j)
s=  1 force(s,n)=  (-0.0957861684205-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0690691780735
all forces: n= 

s=  0 force(s,n)=  (-0.0690691780735-0j)
s=  1 force(s,n)=  (-0.0772578817538-0j)
actual force: n=  41 MOL[i].f[n]=  -0.107231269555
all forces: n= 

s=  0 force(s,n)=  (-0.107231269555-0j)
s=  1 force(s,n)=  (-0.123120791595-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0215529558943
all forces: n= 

s=  0 force(s,n)=  (-0.0215529558943-0j)
s=  1 force(s,n)=  (0.00320608337022-0j)
actual force: n=  43 MOL[i].f[n]=  0.0497093758982
all forces: n= 

s=  0 force(s,n)=  (0.0497093758982-0j)
s=  1 force(s,n)=  (0.0382120100732-0j)
actual force: n=  44 MOL[i].f[n]=  0.0278054030915
all forces: n= 

s=  0 force(s,n)=  (0.0278054030915-0j)
s=  1 force(s,n)=  (0.0228311765358-0j)
actual force: n=  45 MOL[i].f[n]=  0.0176969293716
all forces: n= 

s=  0 force(s,n)=  (0.0176969293716-0j)
s=  1 force(s,n)=  (0.064973396313-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0705923817467
all forces: n= 

s=  0 force(s,n)=  (-0.0705923817467-0j)
s=  1 force(s,n)=  (-0.0250292695452-0j)
actual force: n=  47 MOL[i].f[n]=  0.0559403898032
all forces: n= 

s=  0 force(s,n)=  (0.0559403898032-0j)
s=  1 force(s,n)=  (-0.0406541413693-0j)
actual force: n=  48 MOL[i].f[n]=  0.105186028164
all forces: n= 

s=  0 force(s,n)=  (0.105186028164-0j)
s=  1 force(s,n)=  (0.053551225969-0j)
actual force: n=  49 MOL[i].f[n]=  0.0295827169012
all forces: n= 

s=  0 force(s,n)=  (0.0295827169012-0j)
s=  1 force(s,n)=  (0.0159448792061-0j)
actual force: n=  50 MOL[i].f[n]=  -0.138074052467
all forces: n= 

s=  0 force(s,n)=  (-0.138074052467-0j)
s=  1 force(s,n)=  (-0.112667960329-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0113876873254
all forces: n= 

s=  0 force(s,n)=  (-0.0113876873254-0j)
s=  1 force(s,n)=  (-0.00110219130397-0j)
actual force: n=  52 MOL[i].f[n]=  0.0533663230086
all forces: n= 

s=  0 force(s,n)=  (0.0533663230086-0j)
s=  1 force(s,n)=  (0.0238754645653-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0580304952545
all forces: n= 

s=  0 force(s,n)=  (-0.0580304952545-0j)
s=  1 force(s,n)=  (0.0335696377581-0j)
actual force: n=  54 MOL[i].f[n]=  0.0498253319439
all forces: n= 

s=  0 force(s,n)=  (0.0498253319439-0j)
s=  1 force(s,n)=  (0.0407897155844-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0553956254776
all forces: n= 

s=  0 force(s,n)=  (-0.0553956254776-0j)
s=  1 force(s,n)=  (-0.0357360266338-0j)
actual force: n=  56 MOL[i].f[n]=  0.230922337807
all forces: n= 

s=  0 force(s,n)=  (0.230922337807-0j)
s=  1 force(s,n)=  (0.159964121141-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0211437948718
all forces: n= 

s=  0 force(s,n)=  (-0.0211437948718-0j)
s=  1 force(s,n)=  (-0.0149880344811-0j)
actual force: n=  58 MOL[i].f[n]=  0.0141861044961
all forces: n= 

s=  0 force(s,n)=  (0.0141861044961-0j)
s=  1 force(s,n)=  (0.0102804340299-0j)
actual force: n=  59 MOL[i].f[n]=  0.0202307762992
all forces: n= 

s=  0 force(s,n)=  (0.0202307762992-0j)
s=  1 force(s,n)=  (0.0162004488359-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0396469105367
all forces: n= 

s=  0 force(s,n)=  (-0.0396469105367-0j)
s=  1 force(s,n)=  (0.0142062745488-0j)
actual force: n=  61 MOL[i].f[n]=  -0.072694376769
all forces: n= 

s=  0 force(s,n)=  (-0.072694376769-0j)
s=  1 force(s,n)=  (-0.0545974258641-0j)
actual force: n=  62 MOL[i].f[n]=  -0.00615285884468
all forces: n= 

s=  0 force(s,n)=  (-0.00615285884468-0j)
s=  1 force(s,n)=  (-0.022246479084-0j)
actual force: n=  63 MOL[i].f[n]=  0.00710195910922
all forces: n= 

s=  0 force(s,n)=  (0.00710195910922-0j)
s=  1 force(s,n)=  (0.00849268360212-0j)
actual force: n=  64 MOL[i].f[n]=  0.00807097260319
all forces: n= 

s=  0 force(s,n)=  (0.00807097260319-0j)
s=  1 force(s,n)=  (0.0120047782382-0j)
actual force: n=  65 MOL[i].f[n]=  0.0183489486704
all forces: n= 

s=  0 force(s,n)=  (0.0183489486704-0j)
s=  1 force(s,n)=  (0.0172082198845-0j)
actual force: n=  66 MOL[i].f[n]=  0.0170281664322
all forces: n= 

s=  0 force(s,n)=  (0.0170281664322-0j)
s=  1 force(s,n)=  (0.00550476026659-0j)
actual force: n=  67 MOL[i].f[n]=  0.0718228892394
all forces: n= 

s=  0 force(s,n)=  (0.0718228892394-0j)
s=  1 force(s,n)=  (0.0542343047803-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0754964053385
all forces: n= 

s=  0 force(s,n)=  (-0.0754964053385-0j)
s=  1 force(s,n)=  (-0.0423245602813-0j)
actual force: n=  69 MOL[i].f[n]=  -0.107368290775
all forces: n= 

s=  0 force(s,n)=  (-0.107368290775-0j)
s=  1 force(s,n)=  (-0.108031371053-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00560560690816
all forces: n= 

s=  0 force(s,n)=  (-0.00560560690816-0j)
s=  1 force(s,n)=  (-0.00236630096202-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0208501778943
all forces: n= 

s=  0 force(s,n)=  (-0.0208501778943-0j)
s=  1 force(s,n)=  (-0.0211774350447-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0040458516523
all forces: n= 

s=  0 force(s,n)=  (-0.0040458516523-0j)
s=  1 force(s,n)=  (-0.00302144572281-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00266610829109
all forces: n= 

s=  0 force(s,n)=  (-0.00266610829109-0j)
s=  1 force(s,n)=  (0.00146856184025-0j)
actual force: n=  74 MOL[i].f[n]=  0.005110794573
all forces: n= 

s=  0 force(s,n)=  (0.005110794573-0j)
s=  1 force(s,n)=  (0.00529993636395-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0167205403169
all forces: n= 

s=  0 force(s,n)=  (-0.0167205403169-0j)
s=  1 force(s,n)=  (-0.0140657621283-0j)
actual force: n=  76 MOL[i].f[n]=  0.0199929726689
all forces: n= 

s=  0 force(s,n)=  (0.0199929726689-0j)
s=  1 force(s,n)=  (0.00738976172134-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00865169804936
all forces: n= 

s=  0 force(s,n)=  (-0.00865169804936-0j)
s=  1 force(s,n)=  (-0.0113538730137-0j)
half  4.72798915878 -3.55469636273 -0.0856925270588 -113.532442397
end  4.72798915878 -4.41162163332 -0.0856925270588 0.181983381777
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.72798915878 -4.41162163332 -0.0856925270588
n= 0 D(0,1,n)=  -1.07177569071
n= 1 D(0,1,n)=  -4.18508716041
n= 2 D(0,1,n)=  -1.59067386885
n= 3 D(0,1,n)=  -0.190995587796
n= 4 D(0,1,n)=  -0.209619971123
n= 5 D(0,1,n)=  0.546445571868
n= 6 D(0,1,n)=  -0.247051964966
n= 7 D(0,1,n)=  -2.17189265648
n= 8 D(0,1,n)=  -1.64158666439
n= 9 D(0,1,n)=  9.62289342576
n= 10 D(0,1,n)=  -2.08394508423
n= 11 D(0,1,n)=  -1.64098614295
n= 12 D(0,1,n)=  -5.46416179768
n= 13 D(0,1,n)=  2.50126700317
n= 14 D(0,1,n)=  0.544561300812
n= 15 D(0,1,n)=  -0.397934604604
n= 16 D(0,1,n)=  3.69569437018
n= 17 D(0,1,n)=  1.78353973728
n= 18 D(0,1,n)=  -0.0301276228098
n= 19 D(0,1,n)=  0.235950270639
n= 20 D(0,1,n)=  -0.339251443628
n= 21 D(0,1,n)=  0.515293044961
n= 22 D(0,1,n)=  1.18000992528
n= 23 D(0,1,n)=  0.985773000807
n= 24 D(0,1,n)=  -1.41602897811
n= 25 D(0,1,n)=  1.36771258463
n= 26 D(0,1,n)=  0.18403956026
n= 27 D(0,1,n)=  -1.17599343368
n= 28 D(0,1,n)=  -0.320919597032
n= 29 D(0,1,n)=  -0.893635811984
n= 30 D(0,1,n)=  1.2277312152
n= 31 D(0,1,n)=  1.20400100014
n= 32 D(0,1,n)=  2.03643569283
n= 33 D(0,1,n)=  -8.20787493444
n= 34 D(0,1,n)=  1.03088438139
n= 35 D(0,1,n)=  -0.574977600762
n= 36 D(0,1,n)=  1.10763123147
n= 37 D(0,1,n)=  -0.950936921512
n= 38 D(0,1,n)=  0.405338175662
n= 39 D(0,1,n)=  6.28145081216
n= 40 D(0,1,n)=  -1.26595083387
n= 41 D(0,1,n)=  -3.25821008445
n= 42 D(0,1,n)=  -0.0124026510643
n= 43 D(0,1,n)=  -0.344502487889
n= 44 D(0,1,n)=  -0.073858861393
n= 45 D(0,1,n)=  -1.51962469997
n= 46 D(0,1,n)=  3.12695240849
n= 47 D(0,1,n)=  3.90542919073
n= 48 D(0,1,n)=  -3.10753812811
n= 49 D(0,1,n)=  0.964314185071
n= 50 D(0,1,n)=  -5.55422591434
n= 51 D(0,1,n)=  0.193227358126
n= 52 D(0,1,n)=  -0.699043303036
n= 53 D(0,1,n)=  1.84030769376
n= 54 D(0,1,n)=  -1.64326183513
n= 55 D(0,1,n)=  -1.48922913686
n= 56 D(0,1,n)=  -8.13645717467
n= 57 D(0,1,n)=  3.88153842179
n= 58 D(0,1,n)=  -3.02074843443
n= 59 D(0,1,n)=  6.09898593331
n= 60 D(0,1,n)=  -2.72541980779
n= 61 D(0,1,n)=  -1.57541552222
n= 62 D(0,1,n)=  -0.740041589183
n= 63 D(0,1,n)=  -1.21538985823
n= 64 D(0,1,n)=  -0.231749570302
n= 65 D(0,1,n)=  -1.35071819771
n= 66 D(0,1,n)=  2.89624753772
n= 67 D(0,1,n)=  2.35248100261
n= 68 D(0,1,n)=  6.06440746702
n= 69 D(0,1,n)=  2.42373001942
n= 70 D(0,1,n)=  0.800579436368
n= 71 D(0,1,n)=  1.29327072721
n= 72 D(0,1,n)=  0.287389533894
n= 73 D(0,1,n)=  0.141612073976
n= 74 D(0,1,n)=  0.0771390807824
n= 75 D(0,1,n)=  -0.0115510054127
n= 76 D(0,1,n)=  -0.0524179625526
n= 77 D(0,1,n)=  0.0289502219808
v=  [-0.00061417104596317982, 0.00010806103319944978, 2.5710162244940745e-05, -0.00024063505016712699, -0.00021043161587686548, 4.5081633272451931e-05, 0.00049713980086547145, 0.00036979299816471307, 0.00026241852512563058, 0.00088241715918713714, -0.00043271314604578819, -2.0089060643948105e-05, -0.00074364102768028002, -0.00010994306608559492, 0.00037108983964761523, -0.00025659895180333192, -0.00022519238045142956, -0.00024450579012842049, 0.0021757375381757258, 0.0021169987285349794, -0.003365705700855922, 0.00089054360735850088, 0.0010381165710735604, -0.00073371116321190749, 0.0012329620665617106, 0.00021350615571053206, -0.0021255119554677761, 0.0028160693053427494, -0.0004143961081840587, 0.00033989677792070812, 0.0023861425484792273, -0.00061847832886094542, 0.00015351223387081772, -0.00070465573041675832, -2.0412718366717461e-05, 0.00018015859784871872, -0.00015842737564028834, -0.0011738088650688435, 0.00053205136884707286, 0.00021447143600069785, -0.00052297593030787865, -0.00038008142104506806, -0.0012368981186314904, 0.0033169428897923282, -0.0011712658087460518, 8.0390066481278173e-05, 0.00053755816602764144, -0.00049670359405316075, 0.00078140453383211152, 0.00023738503301889467, 0.0011023012330343565, 0.00022205557652358823, -0.00030139956948620303, 0.00028125643423335459, 0.00032702776110830618, 0.00056192183899940028, -0.00060783595373511403, -0.0034432453374749279, -1.388337174759822e-05, 0.0013528114855322578, -0.00055399766116336654, 0.00035759277882035814, 0.00017482730177166832, 0.0016370834098947263, -0.0033696311180881487, -0.0011339092755662035, -0.00025589309029481989, -0.00048610419764196487, -0.0001795259589152644, -0.00058828000890805891, 0.0022508694780183349, 0.00076206367951352672, -0.00044076321334154652, 0.0013722596650044773, 0.00093422915373660121, 4.534337551698753e-05, -0.0020116582412961475, -0.0012746554700323951]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999771
Pold_max = 1.9999889
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999889
den_err = 1.9999024
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999891
Pold_max = 1.9999771
den_err = 1.9999082
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999995
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999904
Pold_max = 1.9999891
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999950
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999905
Pold_max = 1.9999904
den_err = 1.9999950
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999757
Pold_max = 1.9999998
den_err = 0.39999900
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999286
Pold_max = 1.6006343
den_err = 0.31999274
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9597736
Pold_max = 1.5232312
den_err = 0.25598166
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5476683
Pold_max = 1.4374396
den_err = 0.19538822
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5188779
Pold_max = 1.3911651
den_err = 0.13272403
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5090163
Pold_max = 1.3369862
den_err = 0.10675202
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5024057
Pold_max = 1.3671073
den_err = 0.086851195
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4979022
Pold_max = 1.3888762
den_err = 0.070326079
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4948064
Pold_max = 1.4114733
den_err = 0.056800659
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4926681
Pold_max = 1.4287591
den_err = 0.045810689
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4911885
Pold_max = 1.4419686
den_err = 0.036916660
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4901658
Pold_max = 1.4521085
den_err = 0.029735703
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4894614
Pold_max = 1.4599245
den_err = 0.023946074
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4889793
Pold_max = 1.4659727
den_err = 0.019282252
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4886523
Pold_max = 1.4706705
den_err = 0.015527297
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4884335
Pold_max = 1.4743322
den_err = 0.012505004
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4882896
Pold_max = 1.4771962
den_err = 0.010072774
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4881974
Pold_max = 1.4794437
den_err = 0.0081154781
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4881405
Pold_max = 1.4812129
den_err = 0.0065403030
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4881072
Pold_max = 1.4826098
den_err = 0.0052725056
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4880895
Pold_max = 1.4837159
den_err = 0.0042519358
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4880819
Pold_max = 1.4845942
den_err = 0.0034302093
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4880804
Pold_max = 1.4852932
den_err = 0.0027684180
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4880825
Pold_max = 1.4858510
den_err = 0.0022352800
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4880865
Pold_max = 1.4862969
den_err = 0.0018637195
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4880913
Pold_max = 1.4866540
den_err = 0.0015795669
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4880960
Pold_max = 1.4869405
den_err = 0.0013437549
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4881004
Pold_max = 1.4871707
den_err = 0.0011474796
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4881042
Pold_max = 1.4873557
den_err = 0.00098360199
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4881073
Pold_max = 1.4875047
den_err = 0.00084632695
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4881098
Pold_max = 1.4876246
den_err = 0.00073094486
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4881115
Pold_max = 1.4877211
den_err = 0.00063362325
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4881128
Pold_max = 1.4877988
den_err = 0.00055123890
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4881135
Pold_max = 1.4878614
den_err = 0.00048124259
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4881138
Pold_max = 1.4879117
den_err = 0.00042154992
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4881137
Pold_max = 1.4879520
den_err = 0.00037045340
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4881135
Pold_max = 1.4879844
den_err = 0.00032655141
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4881130
Pold_max = 1.4880102
den_err = 0.00028869089
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4881124
Pold_max = 1.4880309
den_err = 0.00025592098
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4881117
Pold_max = 1.4880473
den_err = 0.00022745564
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4881109
Pold_max = 1.4880603
den_err = 0.00020264331
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4881101
Pold_max = 1.4880706
den_err = 0.00018094237
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4881094
Pold_max = 1.4880786
den_err = 0.00016525624
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4881087
Pold_max = 1.4880849
den_err = 0.00015155950
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4881080
Pold_max = 1.4880898
den_err = 0.00013895485
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4881074
Pold_max = 1.4880936
den_err = 0.00012736371
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4881068
Pold_max = 1.4880965
den_err = 0.00011671142
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4881063
Pold_max = 1.4880987
den_err = 0.00010692742
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4881059
Pold_max = 1.4881003
den_err = 9.7945383e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4881055
Pold_max = 1.4881015
den_err = 8.9703160e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4881052
Pold_max = 1.4881024
den_err = 8.2142738e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4881049
Pold_max = 1.4881030
den_err = 7.5210093e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4881048
Pold_max = 1.4881034
den_err = 6.8855031e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4881046
Pold_max = 1.4881037
den_err = 6.3031005e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4881045
Pold_max = 1.4881039
den_err = 5.7694926e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4881045
Pold_max = 1.4881041
den_err = 5.2806957e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4881045
Pold_max = 1.4881042
den_err = 4.8330318e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4881045
Pold_max = 1.4881042
den_err = 4.4231084e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4881046
Pold_max = 1.4881043
den_err = 4.0477996e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4881047
Pold_max = 1.4881043
den_err = 3.7042277e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4881048
Pold_max = 1.4881044
den_err = 3.3897449e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4881049
Pold_max = 1.4881044
den_err = 3.1019172e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4881051
Pold_max = 1.4881045
den_err = 2.8385082e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4881052
Pold_max = 1.4881046
den_err = 2.5974640e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4881054
Pold_max = 1.4881047
den_err = 2.3768997e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4881056
Pold_max = 1.4881048
den_err = 2.1750856e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4881058
Pold_max = 1.4881049
den_err = 1.9904357e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4881060
Pold_max = 1.4881050
den_err = 1.8214956e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4881061
Pold_max = 1.4881052
den_err = 1.6669328e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4881063
Pold_max = 1.4881053
den_err = 1.5255260e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4881065
Pold_max = 1.4881055
den_err = 1.3961568e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4881067
Pold_max = 1.4881057
den_err = 1.2778008e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4881069
Pold_max = 1.4881058
den_err = 1.1695202e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4881071
Pold_max = 1.4881060
den_err = 1.0704564e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4881073
Pold_max = 1.4881062
den_err = 9.7982383e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7700000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7140000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.20169
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3070000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.47319
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.098
actual force: n=  0 MOL[i].f[n]=  0.0370931528957
all forces: n= 

s=  0 force(s,n)=  (0.0370931528957-0j)
s=  1 force(s,n)=  (0.03257036946-0j)
actual force: n=  1 MOL[i].f[n]=  0.0366510508613
all forces: n= 

s=  0 force(s,n)=  (0.0366510508613-0j)
s=  1 force(s,n)=  (0.033071418917-0j)
actual force: n=  2 MOL[i].f[n]=  0.0158442045557
all forces: n= 

s=  0 force(s,n)=  (0.0158442045557-0j)
s=  1 force(s,n)=  (0.0173769946191-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0783091724259
all forces: n= 

s=  0 force(s,n)=  (-0.0783091724259-0j)
s=  1 force(s,n)=  (-0.0752181790722-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0926975837504
all forces: n= 

s=  0 force(s,n)=  (-0.0926975837504-0j)
s=  1 force(s,n)=  (-0.0821262790318-0j)
actual force: n=  5 MOL[i].f[n]=  0.00971538999951
all forces: n= 

s=  0 force(s,n)=  (0.00971538999951-0j)
s=  1 force(s,n)=  (0.00974552842388-0j)
actual force: n=  6 MOL[i].f[n]=  0.0609882859755
all forces: n= 

s=  0 force(s,n)=  (0.0609882859755-0j)
s=  1 force(s,n)=  (0.0391677735125-0j)
actual force: n=  7 MOL[i].f[n]=  0.0933437550397
all forces: n= 

s=  0 force(s,n)=  (0.0933437550397-0j)
s=  1 force(s,n)=  (0.0734787633369-0j)
actual force: n=  8 MOL[i].f[n]=  0.0357070040587
all forces: n= 

s=  0 force(s,n)=  (0.0357070040587-0j)
s=  1 force(s,n)=  (0.0385409689111-0j)
actual force: n=  9 MOL[i].f[n]=  0.0400237383977
all forces: n= 

s=  0 force(s,n)=  (0.0400237383977-0j)
s=  1 force(s,n)=  (0.0457006000638-0j)
actual force: n=  10 MOL[i].f[n]=  0.00981370374001
all forces: n= 

s=  0 force(s,n)=  (0.00981370374001-0j)
s=  1 force(s,n)=  (0.00853611259035-0j)
actual force: n=  11 MOL[i].f[n]=  -0.00651153963822
all forces: n= 

s=  0 force(s,n)=  (-0.00651153963822-0j)
s=  1 force(s,n)=  (-0.0114424798685-0j)
actual force: n=  12 MOL[i].f[n]=  0.0241359917046
all forces: n= 

s=  0 force(s,n)=  (0.0241359917046-0j)
s=  1 force(s,n)=  (0.0159936772264-0j)
actual force: n=  13 MOL[i].f[n]=  0.0390517402124
all forces: n= 

s=  0 force(s,n)=  (0.0390517402124-0j)
s=  1 force(s,n)=  (0.0312888855507-0j)
actual force: n=  14 MOL[i].f[n]=  0.00485722908522
all forces: n= 

s=  0 force(s,n)=  (0.00485722908522-0j)
s=  1 force(s,n)=  (0.00624014804742-0j)
actual force: n=  15 MOL[i].f[n]=  0.020316547874
all forces: n= 

s=  0 force(s,n)=  (0.020316547874-0j)
s=  1 force(s,n)=  (0.0252477707734-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0732995880297
all forces: n= 

s=  0 force(s,n)=  (-0.0732995880297-0j)
s=  1 force(s,n)=  (-0.0637344621222-0j)
actual force: n=  17 MOL[i].f[n]=  0.0128567284058
all forces: n= 

s=  0 force(s,n)=  (0.0128567284058-0j)
s=  1 force(s,n)=  (0.0102906488555-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0406653229431
all forces: n= 

s=  0 force(s,n)=  (-0.0406653229431-0j)
s=  1 force(s,n)=  (-0.0408056109313-0j)
actual force: n=  19 MOL[i].f[n]=  0.0083919037903
all forces: n= 

s=  0 force(s,n)=  (0.0083919037903-0j)
s=  1 force(s,n)=  (0.00745624621664-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0270133471851
all forces: n= 

s=  0 force(s,n)=  (-0.0270133471851-0j)
s=  1 force(s,n)=  (-0.0250998386377-0j)
actual force: n=  21 MOL[i].f[n]=  0.00421402686803
all forces: n= 

s=  0 force(s,n)=  (0.00421402686803-0j)
s=  1 force(s,n)=  (0.00307219728201-0j)
actual force: n=  22 MOL[i].f[n]=  0.0167499179212
all forces: n= 

s=  0 force(s,n)=  (0.0167499179212-0j)
s=  1 force(s,n)=  (0.0159131382895-0j)
actual force: n=  23 MOL[i].f[n]=  0.0201688205071
all forces: n= 

s=  0 force(s,n)=  (0.0201688205071-0j)
s=  1 force(s,n)=  (0.02109495741-0j)
actual force: n=  24 MOL[i].f[n]=  -0.101839993101
all forces: n= 

s=  0 force(s,n)=  (-0.101839993101-0j)
s=  1 force(s,n)=  (-0.10182970998-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0634552859256
all forces: n= 

s=  0 force(s,n)=  (-0.0634552859256-0j)
s=  1 force(s,n)=  (-0.0617921881321-0j)
actual force: n=  26 MOL[i].f[n]=  0.00767393694121
all forces: n= 

s=  0 force(s,n)=  (0.00767393694121-0j)
s=  1 force(s,n)=  (0.00702698402851-0j)
actual force: n=  27 MOL[i].f[n]=  0.00386096565746
all forces: n= 

s=  0 force(s,n)=  (0.00386096565746-0j)
s=  1 force(s,n)=  (0.00456727827008-0j)
actual force: n=  28 MOL[i].f[n]=  0.0299659874161
all forces: n= 

s=  0 force(s,n)=  (0.0299659874161-0j)
s=  1 force(s,n)=  (0.0291306416656-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0162713597251
all forces: n= 

s=  0 force(s,n)=  (-0.0162713597251-0j)
s=  1 force(s,n)=  (-0.0155927983181-0j)
actual force: n=  30 MOL[i].f[n]=  0.0362538593511
all forces: n= 

s=  0 force(s,n)=  (0.0362538593511-0j)
s=  1 force(s,n)=  (0.0362670170834-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00932132949846
all forces: n= 

s=  0 force(s,n)=  (-0.00932132949846-0j)
s=  1 force(s,n)=  (-0.00941285873145-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0482881851954
all forces: n= 

s=  0 force(s,n)=  (-0.0482881851954-0j)
s=  1 force(s,n)=  (-0.0484709942593-0j)
actual force: n=  33 MOL[i].f[n]=  0.00369733545878
all forces: n= 

s=  0 force(s,n)=  (0.00369733545878-0j)
s=  1 force(s,n)=  (0.0720081704869-0j)
actual force: n=  34 MOL[i].f[n]=  0.0672455595487
all forces: n= 

s=  0 force(s,n)=  (0.0672455595487-0j)
s=  1 force(s,n)=  (0.0828395778149-0j)
actual force: n=  35 MOL[i].f[n]=  0.0815310395767
all forces: n= 

s=  0 force(s,n)=  (0.0815310395767-0j)
s=  1 force(s,n)=  (0.136687350976-0j)
actual force: n=  36 MOL[i].f[n]=  -0.00606521994467
all forces: n= 

s=  0 force(s,n)=  (-0.00606521994467-0j)
s=  1 force(s,n)=  (-0.0133391729304-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0293182458789
all forces: n= 

s=  0 force(s,n)=  (-0.0293182458789-0j)
s=  1 force(s,n)=  (-0.0293258976589-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0413793759971
all forces: n= 

s=  0 force(s,n)=  (-0.0413793759971-0j)
s=  1 force(s,n)=  (-0.0365947305262-0j)
actual force: n=  39 MOL[i].f[n]=  -0.00557078122518
all forces: n= 

s=  0 force(s,n)=  (-0.00557078122518-0j)
s=  1 force(s,n)=  (-0.116780341352-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0188750705029
all forces: n= 

s=  0 force(s,n)=  (-0.0188750705029-0j)
s=  1 force(s,n)=  (-0.029299820187-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0962111979429
all forces: n= 

s=  0 force(s,n)=  (-0.0962111979429-0j)
s=  1 force(s,n)=  (-0.112206682488-0j)
actual force: n=  42 MOL[i].f[n]=  0.00465404607087
all forces: n= 

s=  0 force(s,n)=  (0.00465404607087-0j)
s=  1 force(s,n)=  (0.0277054846304-0j)
actual force: n=  43 MOL[i].f[n]=  -0.00391925868588
all forces: n= 

s=  0 force(s,n)=  (-0.00391925868588-0j)
s=  1 force(s,n)=  (-0.0114726440751-0j)
actual force: n=  44 MOL[i].f[n]=  0.0227540835649
all forces: n= 

s=  0 force(s,n)=  (0.0227540835649-0j)
s=  1 force(s,n)=  (0.0191748016215-0j)
actual force: n=  45 MOL[i].f[n]=  0.0424294456885
all forces: n= 

s=  0 force(s,n)=  (0.0424294456885-0j)
s=  1 force(s,n)=  (0.0841749880882-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0723219442861
all forces: n= 

s=  0 force(s,n)=  (-0.0723219442861-0j)
s=  1 force(s,n)=  (-0.0273064411791-0j)
actual force: n=  47 MOL[i].f[n]=  0.0772318740887
all forces: n= 

s=  0 force(s,n)=  (0.0772318740887-0j)
s=  1 force(s,n)=  (-0.0232063505871-0j)
actual force: n=  48 MOL[i].f[n]=  0.0962180416608
all forces: n= 

s=  0 force(s,n)=  (0.0962180416608-0j)
s=  1 force(s,n)=  (0.0469850096207-0j)
actual force: n=  49 MOL[i].f[n]=  0.0247885770803
all forces: n= 

s=  0 force(s,n)=  (0.0247885770803-0j)
s=  1 force(s,n)=  (0.00978076325911-0j)
actual force: n=  50 MOL[i].f[n]=  -0.16537882338
all forces: n= 

s=  0 force(s,n)=  (-0.16537882338-0j)
s=  1 force(s,n)=  (-0.138323462078-0j)
actual force: n=  51 MOL[i].f[n]=  -0.00463779820464
all forces: n= 

s=  0 force(s,n)=  (-0.00463779820464-0j)
s=  1 force(s,n)=  (0.00798838837586-0j)
actual force: n=  52 MOL[i].f[n]=  0.0530097921512
all forces: n= 

s=  0 force(s,n)=  (0.0530097921512-0j)
s=  1 force(s,n)=  (0.0217079573612-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0656603146696
all forces: n= 

s=  0 force(s,n)=  (-0.0656603146696-0j)
s=  1 force(s,n)=  (0.0296687369004-0j)
actual force: n=  54 MOL[i].f[n]=  0.0154461399987
all forces: n= 

s=  0 force(s,n)=  (0.0154461399987-0j)
s=  1 force(s,n)=  (0.00337083095434-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0532782520612
all forces: n= 

s=  0 force(s,n)=  (-0.0532782520612-0j)
s=  1 force(s,n)=  (-0.0311470003058-0j)
actual force: n=  56 MOL[i].f[n]=  0.255622396314
all forces: n= 

s=  0 force(s,n)=  (0.255622396314-0j)
s=  1 force(s,n)=  (0.181006651661-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0147579318909
all forces: n= 

s=  0 force(s,n)=  (-0.0147579318909-0j)
s=  1 force(s,n)=  (-0.0087143579883-0j)
actual force: n=  58 MOL[i].f[n]=  0.0151097865619
all forces: n= 

s=  0 force(s,n)=  (0.0151097865619-0j)
s=  1 force(s,n)=  (0.0107679049252-0j)
actual force: n=  59 MOL[i].f[n]=  0.0220536948329
all forces: n= 

s=  0 force(s,n)=  (0.0220536948329-0j)
s=  1 force(s,n)=  (0.0180366324932-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0247501309669
all forces: n= 

s=  0 force(s,n)=  (-0.0247501309669-0j)
s=  1 force(s,n)=  (0.0269359419632-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0745474847052
all forces: n= 

s=  0 force(s,n)=  (-0.0745474847052-0j)
s=  1 force(s,n)=  (-0.0551195073145-0j)
actual force: n=  62 MOL[i].f[n]=  -0.00502030129956
all forces: n= 

s=  0 force(s,n)=  (-0.00502030129956-0j)
s=  1 force(s,n)=  (-0.0211691922289-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0161308414167
all forces: n= 

s=  0 force(s,n)=  (-0.0161308414167-0j)
s=  1 force(s,n)=  (-0.0145885010067-0j)
actual force: n=  64 MOL[i].f[n]=  0.0122865926078
all forces: n= 

s=  0 force(s,n)=  (0.0122865926078-0j)
s=  1 force(s,n)=  (0.0160927028015-0j)
actual force: n=  65 MOL[i].f[n]=  0.0189913607864
all forces: n= 

s=  0 force(s,n)=  (0.0189913607864-0j)
s=  1 force(s,n)=  (0.0178735299674-0j)
actual force: n=  66 MOL[i].f[n]=  0.0217074332237
all forces: n= 

s=  0 force(s,n)=  (0.0217074332237-0j)
s=  1 force(s,n)=  (0.014061989972-0j)
actual force: n=  67 MOL[i].f[n]=  0.0770220755257
all forces: n= 

s=  0 force(s,n)=  (0.0770220755257-0j)
s=  1 force(s,n)=  (0.0586928792758-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0848919932242
all forces: n= 

s=  0 force(s,n)=  (-0.0848919932242-0j)
s=  1 force(s,n)=  (-0.0487968512974-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0891578953701
all forces: n= 

s=  0 force(s,n)=  (-0.0891578953701-0j)
s=  1 force(s,n)=  (-0.0899292995086-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00676351857019
all forces: n= 

s=  0 force(s,n)=  (-0.00676351857019-0j)
s=  1 force(s,n)=  (-0.00264724132427-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0209681391647
all forces: n= 

s=  0 force(s,n)=  (-0.0209681391647-0j)
s=  1 force(s,n)=  (-0.0213746412935-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00776134442322
all forces: n= 

s=  0 force(s,n)=  (-0.00776134442322-0j)
s=  1 force(s,n)=  (-0.00657617193703-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00431168792702
all forces: n= 

s=  0 force(s,n)=  (-0.00431168792702-0j)
s=  1 force(s,n)=  (1.83181432929e-05-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00546781295166
all forces: n= 

s=  0 force(s,n)=  (-0.00546781295166-0j)
s=  1 force(s,n)=  (-0.00530604293434-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0213925789128
all forces: n= 

s=  0 force(s,n)=  (-0.0213925789128-0j)
s=  1 force(s,n)=  (-0.0180361430566-0j)
actual force: n=  76 MOL[i].f[n]=  0.0186788073648
all forces: n= 

s=  0 force(s,n)=  (0.0186788073648-0j)
s=  1 force(s,n)=  (0.00460902991454-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00194537234374
all forces: n= 

s=  0 force(s,n)=  (-0.00194537234374-0j)
s=  1 force(s,n)=  (-0.00517986939836-0j)
half  4.72317645777 -5.26854690391 -0.0783091724259 -113.532276496
end  4.72317645777 -6.05163862817 -0.0783091724259 0.181527240446
Hopping probability matrix = 

     0.60727927     0.39272073
     0.20544125     0.79455875
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.72317645777 -6.05163862817 -0.0783091724259
n= 0 D(0,1,n)=  0.749068827212
n= 1 D(0,1,n)=  3.38098886649
n= 2 D(0,1,n)=  -1.31188059849
n= 3 D(0,1,n)=  0.770489092042
n= 4 D(0,1,n)=  0.304575921924
n= 5 D(0,1,n)=  0.0884605777392
n= 6 D(0,1,n)=  -2.69493169253
n= 7 D(0,1,n)=  -3.80795418885
n= 8 D(0,1,n)=  -0.618139244309
n= 9 D(0,1,n)=  7.498020117
n= 10 D(0,1,n)=  -0.201190837147
n= 11 D(0,1,n)=  -0.513451351513
n= 12 D(0,1,n)=  -5.90568371548
n= 13 D(0,1,n)=  2.22107939028
n= 14 D(0,1,n)=  -1.99205492729
n= 15 D(0,1,n)=  -3.5999428921
n= 16 D(0,1,n)=  -4.50419114218
n= 17 D(0,1,n)=  1.6059017277
n= 18 D(0,1,n)=  0.79228902955
n= 19 D(0,1,n)=  0.485672263929
n= 20 D(0,1,n)=  0.734864559313
n= 21 D(0,1,n)=  0.612816048047
n= 22 D(0,1,n)=  0.989001211947
n= 23 D(0,1,n)=  0.72785453869
n= 24 D(0,1,n)=  -1.81555481714
n= 25 D(0,1,n)=  1.19003134732
n= 26 D(0,1,n)=  0.271499943137
n= 27 D(0,1,n)=  1.24847340294
n= 28 D(0,1,n)=  0.610355553821
n= 29 D(0,1,n)=  1.04598268707
n= 30 D(0,1,n)=  1.88801321554
n= 31 D(0,1,n)=  -1.75749735868
n= 32 D(0,1,n)=  -0.69086728533
n= 33 D(0,1,n)=  6.84833701688
n= 34 D(0,1,n)=  -0.0895446257611
n= 35 D(0,1,n)=  2.72533932041
n= 36 D(0,1,n)=  0.08672776756
n= 37 D(0,1,n)=  1.17680788694
n= 38 D(0,1,n)=  -0.0972033973426
n= 39 D(0,1,n)=  -3.14136665266
n= 40 D(0,1,n)=  0.651135813043
n= 41 D(0,1,n)=  -4.83520277497
n= 42 D(0,1,n)=  0.0417021677648
n= 43 D(0,1,n)=  0.0567584449652
n= 44 D(0,1,n)=  -0.00627467189107
n= 45 D(0,1,n)=  -4.64192984704
n= 46 D(0,1,n)=  0.855848116634
n= 47 D(0,1,n)=  3.03601875768
n= 48 D(0,1,n)=  5.19059666766
n= 49 D(0,1,n)=  -5.73753049153
n= 50 D(0,1,n)=  -0.3951228592
n= 51 D(0,1,n)=  -1.25242644629
n= 52 D(0,1,n)=  0.871288305587
n= 53 D(0,1,n)=  -0.972004407006
n= 54 D(0,1,n)=  -2.83354618127
n= 55 D(0,1,n)=  -3.38127728799
n= 56 D(0,1,n)=  1.74851122567
n= 57 D(0,1,n)=  -0.809001444491
n= 58 D(0,1,n)=  4.14393472862
n= 59 D(0,1,n)=  0.497103198047
n= 60 D(0,1,n)=  2.22609435338
n= 61 D(0,1,n)=  0.591421185508
n= 62 D(0,1,n)=  -1.04557303988
n= 63 D(0,1,n)=  -0.548703606558
n= 64 D(0,1,n)=  -0.596830033263
n= 65 D(0,1,n)=  1.17267499268
n= 66 D(0,1,n)=  -2.37260238774
n= 67 D(0,1,n)=  2.55174390329
n= 68 D(0,1,n)=  -2.37920605822
n= 69 D(0,1,n)=  1.87988765513
n= 70 D(0,1,n)=  0.119625960198
n= 71 D(0,1,n)=  1.18432049309
n= 72 D(0,1,n)=  -0.284159482421
n= 73 D(0,1,n)=  -0.108745316512
n= 74 D(0,1,n)=  0.102479089999
n= 75 D(0,1,n)=  0.0673338050142
n= 76 D(0,1,n)=  -0.0155076185966
n= 77 D(0,1,n)=  -0.08403049578
v=  [-0.00058028727166748535, 0.00014154095707047745, 4.0183492472991414e-05, -0.00031216874618968164, -0.00029510880722765655, 5.3956427034620349e-05, 0.00055285125042826692, 0.00045506045268845326, 0.00029503608313431853, 0.00091897795848480386, -0.00042374854485736728, -2.6037208002553195e-05, -0.00072159333338958295, -7.4270165619848855e-05, 0.0003755268109260784, -0.00023804023492732159, -0.00029214993199060699, -0.00023276145325017671, 0.0017330929058005558, 0.0022083451362195639, -0.0036597477068845198, 0.00093641355843270804, 0.0012204404953399543, -0.00051417226636576074, 0.00012442725004146763, -0.0004772086764348224, -0.0020419806627010374, 0.0028580961626346155, -8.8214425030512406e-05, 0.00016278199012351979, 0.0027807681184544696, -0.00071994159462347685, -0.00037210774002662401, -0.00070175956745763453, 3.2261457645114799e-05, 0.00024402274527960579, -0.00022444768135479476, -0.0014929398403010796, 8.1634223462640236e-05, 0.00021010778265692621, -0.00053776097771587373, -0.00045544469571721057, -0.0011862385304861188, 0.0032742815091702749, -0.00092358615872301043, 0.00011914842615059126, 0.00047149367041295819, -0.00042615398622095486, 0.00086929758557601888, 0.00026002884960849324, 0.00095123133772403838, 0.00021781905049850486, -0.00025297629746714626, 0.00022127718985091882, 0.00034113746817275028, 0.00051325333479363593, -0.00037433055164702415, -0.0036038863668260953, 0.00015058761812565595, 0.0015928673595628907, -0.00057660635807916464, 0.00028949530128413416, 0.00017024136763419987, 0.0014614981728421253, -0.0032358907743648109, -0.00092718710283485608, -0.00023606383043231255, -0.00041574623615417877, -0.00025707291605871977, -0.0015587693832246703, 0.0021772481472532093, 0.0005338241481289038, -0.00052524594212158553, 0.0013253266670779464, 0.0008747116612216804, -0.00018751620958125297, -0.0018083382324822919, -0.0012958309719983646]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999767
Pold_max = 1.9999896
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999896
den_err = 1.9999122
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999887
Pold_max = 1.9999767
den_err = 1.9999176
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999995
den_err = 1.9999953
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999908
Pold_max = 1.9999887
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999949
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999908
Pold_max = 1.9999908
den_err = 1.9999949
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999797
Pold_max = 1.9999998
den_err = 0.39999899
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998880
Pold_max = 1.6006669
den_err = 0.31999392
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.5502144
Pold_max = 1.5019748
den_err = 0.25597680
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5378210
Pold_max = 1.4453885
den_err = 0.15722655
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5192213
Pold_max = 1.3966461
den_err = 0.13026345
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5100559
Pold_max = 1.3407052
den_err = 0.10676348
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5038501
Pold_max = 1.3681380
den_err = 0.086816586
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4996113
Pold_max = 1.3882401
den_err = 0.070304837
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4966987
Pold_max = 1.4111639
den_err = 0.056800265
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4946908
Pold_max = 1.4288533
den_err = 0.045826526
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4933055
Pold_max = 1.4424224
den_err = 0.036942492
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4923511
Pold_max = 1.4528761
den_err = 0.029766329
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4916957
Pold_max = 1.4609620
den_err = 0.023977759
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4912483
Pold_max = 1.4672398
den_err = 0.019312541
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4909452
Pold_max = 1.4721310
den_err = 0.015554712
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4907420
Pold_max = 1.4759545
den_err = 0.012528761
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4906074
Pold_max = 1.4789526
den_err = 0.010092566
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4905196
Pold_max = 1.4813105
den_err = 0.0081313070
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4904633
Pold_max = 1.4831699
den_err = 0.0065523645
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4904279
Pold_max = 1.4846398
den_err = 0.0052811071
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4904061
Pold_max = 1.4858045
den_err = 0.0042574405
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4903927
Pold_max = 1.4867292
den_err = 0.0034329997
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4903844
Pold_max = 1.4874646
den_err = 0.0027688720
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4903789
Pold_max = 1.4880502
den_err = 0.0023011767
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4903747
Pold_max = 1.4885170
den_err = 0.0019545653
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4903710
Pold_max = 1.4888894
den_err = 0.0016664643
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4903672
Pold_max = 1.4891865
den_err = 0.0014262644
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4903631
Pold_max = 1.4894234
den_err = 0.0012253572
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4903585
Pold_max = 1.4896121
den_err = 0.0010567508
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4903533
Pold_max = 1.4897623
den_err = 0.00091475905
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4903477
Pold_max = 1.4898816
den_err = 0.00079475158
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4903418
Pold_max = 1.4899759
den_err = 0.00069295210
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4903356
Pold_max = 1.4900503
den_err = 0.00060627571
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4903292
Pold_max = 1.4901086
den_err = 0.00053219781
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4903227
Pold_max = 1.4901540
den_err = 0.00046864825
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4903162
Pold_max = 1.4901890
den_err = 0.00041392593
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4903098
Pold_max = 1.4902158
den_err = 0.00036662981
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4903036
Pold_max = 1.4902358
den_err = 0.00032560315
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4902975
Pold_max = 1.4902506
den_err = 0.00028988840
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4902917
Pold_max = 1.4902612
den_err = 0.00025869075
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4902861
Pold_max = 1.4902685
den_err = 0.00023134850
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4902808
Pold_max = 1.4902731
den_err = 0.00020730910
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4902758
Pold_max = 1.4902757
den_err = 0.00018610966
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4902711
Pold_max = 1.4902768
den_err = 0.00016736111
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4902667
Pold_max = 1.4902766
den_err = 0.00015073533
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4902626
Pold_max = 1.4902755
den_err = 0.00013595459
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4902588
Pold_max = 1.4902737
den_err = 0.00012278301
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4902553
Pold_max = 1.4902715
den_err = 0.00011101952
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4902520
Pold_max = 1.4902690
den_err = 0.00010049206
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4902490
Pold_max = 1.4902662
den_err = 9.1052932e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4902463
Pold_max = 1.4902634
den_err = 8.2574821e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4902437
Pold_max = 1.4902605
den_err = 7.4947633e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4902414
Pold_max = 1.4902577
den_err = 6.8075820e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4902393
Pold_max = 1.4902549
den_err = 6.1876179e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4902374
Pold_max = 1.4902522
den_err = 5.6276017e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4902356
Pold_max = 1.4902496
den_err = 5.1211621e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4902340
Pold_max = 1.4902472
den_err = 4.6626982e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4902326
Pold_max = 1.4902448
den_err = 4.2472715e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4902312
Pold_max = 1.4902427
den_err = 3.8705165e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4902300
Pold_max = 1.4902407
den_err = 3.5285632e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4902290
Pold_max = 1.4902388
den_err = 3.2179731e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4902280
Pold_max = 1.4902370
den_err = 2.9356842e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4902271
Pold_max = 1.4902354
den_err = 2.6789633e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4902263
Pold_max = 1.4902339
den_err = 2.4453665e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4902256
Pold_max = 1.4902326
den_err = 2.2327044e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4902250
Pold_max = 1.4902313
den_err = 2.0390118e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4902244
Pold_max = 1.4902302
den_err = 1.8625226e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4902239
Pold_max = 1.4902292
den_err = 1.7016468e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4902235
Pold_max = 1.4902282
den_err = 1.5549515e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4902231
Pold_max = 1.4902274
den_err = 1.4211433e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4902227
Pold_max = 1.4902266
den_err = 1.2990536e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4902224
Pold_max = 1.4902259
den_err = 1.1876256e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4902221
Pold_max = 1.4902252
den_err = 1.0859026e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4902218
Pold_max = 1.4902247
den_err = 9.9301758e-06
Using constant lamb_min = 0.20000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.6610000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.16953
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.2910000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.43952
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 3.3080000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.02
actual force: n=  0 MOL[i].f[n]=  0.0659003259179
all forces: n= 

s=  0 force(s,n)=  (0.0659003259179-0j)
s=  1 force(s,n)=  (0.0616618243132-0j)
actual force: n=  1 MOL[i].f[n]=  0.0345258845582
all forces: n= 

s=  0 force(s,n)=  (0.0345258845582-0j)
s=  1 force(s,n)=  (0.0318736912782-0j)
actual force: n=  2 MOL[i].f[n]=  -0.00708607383732
all forces: n= 

s=  0 force(s,n)=  (-0.00708607383732-0j)
s=  1 force(s,n)=  (-0.00525705825065-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0662451670396
all forces: n= 

s=  0 force(s,n)=  (-0.0662451670396-0j)
s=  1 force(s,n)=  (-0.0640653744077-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0738150433393
all forces: n= 

s=  0 force(s,n)=  (-0.0738150433393-0j)
s=  1 force(s,n)=  (-0.0653212931821-0j)
actual force: n=  5 MOL[i].f[n]=  0.0248942988738
all forces: n= 

s=  0 force(s,n)=  (0.0248942988738-0j)
s=  1 force(s,n)=  (0.0247229847226-0j)
actual force: n=  6 MOL[i].f[n]=  0.0331656219797
all forces: n= 

s=  0 force(s,n)=  (0.0331656219797-0j)
s=  1 force(s,n)=  (0.014637104258-0j)
actual force: n=  7 MOL[i].f[n]=  0.0727844326502
all forces: n= 

s=  0 force(s,n)=  (0.0727844326502-0j)
s=  1 force(s,n)=  (0.0550319097045-0j)
actual force: n=  8 MOL[i].f[n]=  0.0354447411473
all forces: n= 

s=  0 force(s,n)=  (0.0354447411473-0j)
s=  1 force(s,n)=  (0.0366080819414-0j)
actual force: n=  9 MOL[i].f[n]=  0.00426897618532
all forces: n= 

s=  0 force(s,n)=  (0.00426897618532-0j)
s=  1 force(s,n)=  (0.00923601080379-0j)
actual force: n=  10 MOL[i].f[n]=  0.0170602564971
all forces: n= 

s=  0 force(s,n)=  (0.0170602564971-0j)
s=  1 force(s,n)=  (0.016092898578-0j)
actual force: n=  11 MOL[i].f[n]=  0.0196070778875
all forces: n= 

s=  0 force(s,n)=  (0.0196070778875-0j)
s=  1 force(s,n)=  (0.0155138176682-0j)
actual force: n=  12 MOL[i].f[n]=  0.0523750174766
all forces: n= 

s=  0 force(s,n)=  (0.0523750174766-0j)
s=  1 force(s,n)=  (0.0461256209466-0j)
actual force: n=  13 MOL[i].f[n]=  0.0332758829707
all forces: n= 

s=  0 force(s,n)=  (0.0332758829707-0j)
s=  1 force(s,n)=  (0.0272705671485-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0170900090085
all forces: n= 

s=  0 force(s,n)=  (-0.0170900090085-0j)
s=  1 force(s,n)=  (-0.0158407103539-0j)
actual force: n=  15 MOL[i].f[n]=  0.054551316835
all forces: n= 

s=  0 force(s,n)=  (0.054551316835-0j)
s=  1 force(s,n)=  (0.0580161130542-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0655743277887
all forces: n= 

s=  0 force(s,n)=  (-0.0655743277887-0j)
s=  1 force(s,n)=  (-0.0582639099593-0j)
actual force: n=  17 MOL[i].f[n]=  0.00445682383167
all forces: n= 

s=  0 force(s,n)=  (0.00445682383167-0j)
s=  1 force(s,n)=  (0.00187299132203-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0672904107558
all forces: n= 

s=  0 force(s,n)=  (-0.0672904107558-0j)
s=  1 force(s,n)=  (-0.0673320368766-0j)
actual force: n=  19 MOL[i].f[n]=  0.000608013404114
all forces: n= 

s=  0 force(s,n)=  (0.000608013404114-0j)
s=  1 force(s,n)=  (-0.000260306159601-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0242064308581
all forces: n= 

s=  0 force(s,n)=  (-0.0242064308581-0j)
s=  1 force(s,n)=  (-0.0226131426003-0j)
actual force: n=  21 MOL[i].f[n]=  0.000754412086107
all forces: n= 

s=  0 force(s,n)=  (0.000754412086107-0j)
s=  1 force(s,n)=  (-0.00028951451822-0j)
actual force: n=  22 MOL[i].f[n]=  0.0113723346193
all forces: n= 

s=  0 force(s,n)=  (0.0113723346193-0j)
s=  1 force(s,n)=  (0.0106758662023-0j)
actual force: n=  23 MOL[i].f[n]=  0.0130517800364
all forces: n= 

s=  0 force(s,n)=  (0.0130517800364-0j)
s=  1 force(s,n)=  (0.0138423577731-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0863993683821
all forces: n= 

s=  0 force(s,n)=  (-0.0863993683821-0j)
s=  1 force(s,n)=  (-0.0863300821509-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0542249208991
all forces: n= 

s=  0 force(s,n)=  (-0.0542249208991-0j)
s=  1 force(s,n)=  (-0.0527499042796-0j)
actual force: n=  26 MOL[i].f[n]=  0.012622065307
all forces: n= 

s=  0 force(s,n)=  (0.012622065307-0j)
s=  1 force(s,n)=  (0.0120339153972-0j)
actual force: n=  27 MOL[i].f[n]=  -0.000921890060032
all forces: n= 

s=  0 force(s,n)=  (-0.000921890060032-0j)
s=  1 force(s,n)=  (-0.000307571110895-0j)
actual force: n=  28 MOL[i].f[n]=  0.0266315767981
all forces: n= 

s=  0 force(s,n)=  (0.0266315767981-0j)
s=  1 force(s,n)=  (0.0259519873113-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0172227007513
all forces: n= 

s=  0 force(s,n)=  (-0.0172227007513-0j)
s=  1 force(s,n)=  (-0.0166722580654-0j)
actual force: n=  30 MOL[i].f[n]=  0.00281299950473
all forces: n= 

s=  0 force(s,n)=  (0.00281299950473-0j)
s=  1 force(s,n)=  (0.00283308712198-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00769979435343
all forces: n= 

s=  0 force(s,n)=  (-0.00769979435343-0j)
s=  1 force(s,n)=  (-0.0078071144885-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0248584581287
all forces: n= 

s=  0 force(s,n)=  (-0.0248584581287-0j)
s=  1 force(s,n)=  (-0.0249667390938-0j)
actual force: n=  33 MOL[i].f[n]=  0.0204144398981
all forces: n= 

s=  0 force(s,n)=  (0.0204144398981-0j)
s=  1 force(s,n)=  (0.0854959124025-0j)
actual force: n=  34 MOL[i].f[n]=  0.0489750291939
all forces: n= 

s=  0 force(s,n)=  (0.0489750291939-0j)
s=  1 force(s,n)=  (0.0638213610129-0j)
actual force: n=  35 MOL[i].f[n]=  0.0566124291148
all forces: n= 

s=  0 force(s,n)=  (0.0566124291148-0j)
s=  1 force(s,n)=  (0.112433448944-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0125176216316
all forces: n= 

s=  0 force(s,n)=  (-0.0125176216316-0j)
s=  1 force(s,n)=  (-0.0197250610062-0j)
actual force: n=  37 MOL[i].f[n]=  -0.007037531346
all forces: n= 

s=  0 force(s,n)=  (-0.007037531346-0j)
s=  1 force(s,n)=  (-0.00720782262752-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0368175183424
all forces: n= 

s=  0 force(s,n)=  (-0.0368175183424-0j)
s=  1 force(s,n)=  (-0.0324284827362-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0367822968101
all forces: n= 

s=  0 force(s,n)=  (-0.0367822968101-0j)
s=  1 force(s,n)=  (-0.144899665968-0j)
actual force: n=  40 MOL[i].f[n]=  0.0432563057937
all forces: n= 

s=  0 force(s,n)=  (0.0432563057937-0j)
s=  1 force(s,n)=  (0.0311721346677-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0780170680946
all forces: n= 

s=  0 force(s,n)=  (-0.0780170680946-0j)
s=  1 force(s,n)=  (-0.0944458403345-0j)
actual force: n=  42 MOL[i].f[n]=  0.0372059071894
all forces: n= 

s=  0 force(s,n)=  (0.0372059071894-0j)
s=  1 force(s,n)=  (0.0590171487373-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0695238479484
all forces: n= 

s=  0 force(s,n)=  (-0.0695238479484-0j)
s=  1 force(s,n)=  (-0.0739712467895-0j)
actual force: n=  44 MOL[i].f[n]=  0.0139218927254
all forces: n= 

s=  0 force(s,n)=  (0.0139218927254-0j)
s=  1 force(s,n)=  (0.0116512392167-0j)
actual force: n=  45 MOL[i].f[n]=  0.067043987755
all forces: n= 

s=  0 force(s,n)=  (0.067043987755-0j)
s=  1 force(s,n)=  (0.103858568126-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0732383016511
all forces: n= 

s=  0 force(s,n)=  (-0.0732383016511-0j)
s=  1 force(s,n)=  (-0.0288683203815-0j)
actual force: n=  47 MOL[i].f[n]=  0.0929087411624
all forces: n= 

s=  0 force(s,n)=  (0.0929087411624-0j)
s=  1 force(s,n)=  (-0.0102784601597-0j)
actual force: n=  48 MOL[i].f[n]=  0.0806783537932
all forces: n= 

s=  0 force(s,n)=  (0.0806783537932-0j)
s=  1 force(s,n)=  (0.0341176516497-0j)
actual force: n=  49 MOL[i].f[n]=  0.0212065891737
all forces: n= 

s=  0 force(s,n)=  (0.0212065891737-0j)
s=  1 force(s,n)=  (0.0047862570791-0j)
actual force: n=  50 MOL[i].f[n]=  -0.183055940176
all forces: n= 

s=  0 force(s,n)=  (-0.183055940176-0j)
s=  1 force(s,n)=  (-0.155097798986-0j)
actual force: n=  51 MOL[i].f[n]=  1.84325981536e-05
all forces: n= 

s=  0 force(s,n)=  (1.84325981536e-05-0j)
s=  1 force(s,n)=  (0.0150987236312-0j)
actual force: n=  52 MOL[i].f[n]=  0.0517378669335
all forces: n= 

s=  0 force(s,n)=  (0.0517378669335-0j)
s=  1 force(s,n)=  (0.019106778726-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0691797660548
all forces: n= 

s=  0 force(s,n)=  (-0.0691797660548-0j)
s=  1 force(s,n)=  (0.0283602258055-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0307235263015
all forces: n= 

s=  0 force(s,n)=  (-0.0307235263015-0j)
s=  1 force(s,n)=  (-0.0456955693314-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0493815452817
all forces: n= 

s=  0 force(s,n)=  (-0.0493815452817-0j)
s=  1 force(s,n)=  (-0.025159158462-0j)
actual force: n=  56 MOL[i].f[n]=  0.270020695484
all forces: n= 

s=  0 force(s,n)=  (0.270020695484-0j)
s=  1 force(s,n)=  (0.1927855386-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00827631540773
all forces: n= 

s=  0 force(s,n)=  (-0.00827631540773-0j)
s=  1 force(s,n)=  (-0.00247075909573-0j)
actual force: n=  58 MOL[i].f[n]=  0.0154600564351
all forces: n= 

s=  0 force(s,n)=  (0.0154600564351-0j)
s=  1 force(s,n)=  (0.0107753409194-0j)
actual force: n=  59 MOL[i].f[n]=  0.021150980845
all forces: n= 

s=  0 force(s,n)=  (0.021150980845-0j)
s=  1 force(s,n)=  (0.017189997703-0j)
actual force: n=  60 MOL[i].f[n]=  -0.00842931295554
all forces: n= 

s=  0 force(s,n)=  (-0.00842931295554-0j)
s=  1 force(s,n)=  (0.0398870091385-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0757807203646
all forces: n= 

s=  0 force(s,n)=  (-0.0757807203646-0j)
s=  1 force(s,n)=  (-0.0553250405802-0j)
actual force: n=  62 MOL[i].f[n]=  -0.00538720929567
all forces: n= 

s=  0 force(s,n)=  (-0.00538720929567-0j)
s=  1 force(s,n)=  (-0.0210254537623-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0365114853467
all forces: n= 

s=  0 force(s,n)=  (-0.0365114853467-0j)
s=  1 force(s,n)=  (-0.0348751286068-0j)
actual force: n=  64 MOL[i].f[n]=  0.0172003504315
all forces: n= 

s=  0 force(s,n)=  (0.0172003504315-0j)
s=  1 force(s,n)=  (0.0207909201685-0j)
actual force: n=  65 MOL[i].f[n]=  0.0198573149003
all forces: n= 

s=  0 force(s,n)=  (0.0198573149003-0j)
s=  1 force(s,n)=  (0.0187880155895-0j)
actual force: n=  66 MOL[i].f[n]=  0.0236745098402
all forces: n= 

s=  0 force(s,n)=  (0.0236745098402-0j)
s=  1 force(s,n)=  (0.0203686871309-0j)
actual force: n=  67 MOL[i].f[n]=  0.0804980231645
all forces: n= 

s=  0 force(s,n)=  (0.0804980231645-0j)
s=  1 force(s,n)=  (0.061699697401-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0895109312812
all forces: n= 

s=  0 force(s,n)=  (-0.0895109312812-0j)
s=  1 force(s,n)=  (-0.0510001300402-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0532314201061
all forces: n= 

s=  0 force(s,n)=  (-0.0532314201061-0j)
s=  1 force(s,n)=  (-0.0541937307444-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00998995085034
all forces: n= 

s=  0 force(s,n)=  (-0.00998995085034-0j)
s=  1 force(s,n)=  (-0.00492659777022-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0203640940272
all forces: n= 

s=  0 force(s,n)=  (-0.0203640940272-0j)
s=  1 force(s,n)=  (-0.0208693564191-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0109986735505
all forces: n= 

s=  0 force(s,n)=  (-0.0109986735505-0j)
s=  1 force(s,n)=  (-0.00965419950874-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00608568205562
all forces: n= 

s=  0 force(s,n)=  (-0.00608568205562-0j)
s=  1 force(s,n)=  (-0.00164262963572-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0149262018267
all forces: n= 

s=  0 force(s,n)=  (-0.0149262018267-0j)
s=  1 force(s,n)=  (-0.0147677420543-0j)
actual force: n=  75 MOL[i].f[n]=  -0.024536812712
all forces: n= 

s=  0 force(s,n)=  (-0.024536812712-0j)
s=  1 force(s,n)=  (-0.0205147679877-0j)
actual force: n=  76 MOL[i].f[n]=  0.0177590632546
all forces: n= 

s=  0 force(s,n)=  (0.0177590632546-0j)
s=  1 force(s,n)=  (0.00245393411851-0j)
actual force: n=  77 MOL[i].f[n]=  0.00317356036663
all forces: n= 

s=  0 force(s,n)=  (0.00317356036663-0j)
s=  1 force(s,n)=  (-0.000539441827422-0j)
half  4.71693308285 -6.83473035243 -0.0662451670396 -113.527682273
end  4.71693308285 -7.49718202282 -0.0662451670396 0.176754054181
Hopping probability matrix = 

     0.99287580   0.0071242044
   0.0049337861     0.99506621
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.71693308285 -7.49718202282 -0.0662451670396
n= 0 D(0,1,n)=  2.36849748715
n= 1 D(0,1,n)=  1.68676352227
n= 2 D(0,1,n)=  -3.01104165492
n= 3 D(0,1,n)=  -0.2070620465
n= 4 D(0,1,n)=  -0.577874062358
n= 5 D(0,1,n)=  0.633192676613
n= 6 D(0,1,n)=  1.28681562564
n= 7 D(0,1,n)=  2.94489987687
n= 8 D(0,1,n)=  -0.645408267838
n= 9 D(0,1,n)=  4.42648523655
n= 10 D(0,1,n)=  -7.79923999188
n= 11 D(0,1,n)=  -2.44289944744
n= 12 D(0,1,n)=  -7.02770312634
n= 13 D(0,1,n)=  -0.45925372209
n= 14 D(0,1,n)=  0.878705859673
n= 15 D(0,1,n)=  -0.185943802991
n= 16 D(0,1,n)=  -1.24445184691
n= 17 D(0,1,n)=  1.6317935779
n= 18 D(0,1,n)=  -0.274687647907
n= 19 D(0,1,n)=  -0.131358260262
n= 20 D(0,1,n)=  -0.0663597808658
n= 21 D(0,1,n)=  0.492580411933
n= 22 D(0,1,n)=  1.17999485146
n= 23 D(0,1,n)=  1.29560263018
n= 24 D(0,1,n)=  -0.853405690063
n= 25 D(0,1,n)=  1.81448138605
n= 26 D(0,1,n)=  0.726863629186
n= 27 D(0,1,n)=  1.51359915723
n= 28 D(0,1,n)=  1.51491996656
n= 29 D(0,1,n)=  1.13047317844
n= 30 D(0,1,n)=  -1.79160966265
n= 31 D(0,1,n)=  1.63973395343
n= 32 D(0,1,n)=  0.56806125262
n= 33 D(0,1,n)=  3.0095109663
n= 34 D(0,1,n)=  -1.48733087494
n= 35 D(0,1,n)=  1.01678985538
n= 36 D(0,1,n)=  0.470701584283
n= 37 D(0,1,n)=  0.960623068454
n= 38 D(0,1,n)=  -0.406604148129
n= 39 D(0,1,n)=  -4.65937556991
n= 40 D(0,1,n)=  0.446274236174
n= 41 D(0,1,n)=  -2.7345816169
n= 42 D(0,1,n)=  0.0223105845144
n= 43 D(0,1,n)=  -0.0764518917422
n= 44 D(0,1,n)=  -0.0398018803391
n= 45 D(0,1,n)=  1.03341760092
n= 46 D(0,1,n)=  0.322385410377
n= 47 D(0,1,n)=  1.1180558456
n= 48 D(0,1,n)=  -1.58118927612
n= 49 D(0,1,n)=  1.69890749492
n= 50 D(0,1,n)=  7.74828711758
n= 51 D(0,1,n)=  1.34225195361
n= 52 D(0,1,n)=  0.170441085336
n= 53 D(0,1,n)=  1.97582342446
n= 54 D(0,1,n)=  2.25334907542
n= 55 D(0,1,n)=  -2.40290217317
n= 56 D(0,1,n)=  -2.52074843606
n= 57 D(0,1,n)=  -0.574740618476
n= 58 D(0,1,n)=  -1.41731172758
n= 59 D(0,1,n)=  -9.46294274988
n= 60 D(0,1,n)=  0.747572396631
n= 61 D(0,1,n)=  0.629962409913
n= 62 D(0,1,n)=  -3.06192885786
n= 63 D(0,1,n)=  -1.18547259937
n= 64 D(0,1,n)=  -0.400120176373
n= 65 D(0,1,n)=  0.342312004775
n= 66 D(0,1,n)=  2.26813506089
n= 67 D(0,1,n)=  0.884064078093
n= 68 D(0,1,n)=  6.12261407119
n= 69 D(0,1,n)=  -3.0216673924
n= 70 D(0,1,n)=  -0.0266845327562
n= 71 D(0,1,n)=  -0.68025698071
n= 72 D(0,1,n)=  0.149284422247
n= 73 D(0,1,n)=  0.156426495371
n= 74 D(0,1,n)=  -0.0829411052997
n= 75 D(0,1,n)=  -0.0216541305907
n= 76 D(0,1,n)=  -0.026898575215
n= 77 D(0,1,n)=  -0.0330601973489
v=  [-0.00052008878232117088, 0.00017307958855372727, 3.3710520837998328e-05, -0.00037268224026932418, -0.00036253721578506052, 7.6696818142916518e-05, 0.00058314731214874783, 0.00052154742118889596, 0.00032741406977731803, 0.0009228775737572945, -0.00040816437809213939, -8.1265762586073382e-06, -0.00067374991398821461, -4.3873382924144241e-05, 0.00035991546590013974, -0.00018820881422375245, -0.0003520506292602874, -0.00022869024330983138, 0.0010006324954146943, 0.0022149634008800921, -0.0039232362497709401, 0.00094462538207865608, 0.0013442290825802837, -0.00037210280870681166, -0.0008160353821734074, -0.0010674503968935321, -0.0019045886772635101, 0.0028480613305669113, 0.00020167198599982335, -2.4688205384788693e-05, 0.0028113877973731196, -0.00080375434697037046, -0.00064269364131582895, -0.00068576871530931873, 7.0624129102596106e-05, 0.0002883678749158515, -0.00036070279072856847, -0.0015695438175973389, -0.00031912681056259722, 0.00018129581069478742, -0.00050387784431213346, -0.00051655631118028265, -0.00078124985910419905, 0.0025175099925763603, -0.00077204546898044385, 0.00018039162527573119, 0.0004045921026243507, -0.00034128390724728766, 0.00094299547634744041, 0.00027940059951512956, 0.00078401378741662698, 0.00021783588826900324, -0.00020571490098666268, 0.00015808300451384725, 0.00031307220681046921, 0.00046814438599645353, -0.00012767262190265262, -0.0036939745875983828, 0.0003188713178955593, 0.0018230971342932771, -0.0005843063489226522, 0.00022027129026473894, 0.00016532027116199425, 0.0010640683274831032, -0.0030486638635116394, -0.00071103896437585781, -0.00021443768961214483, -0.00034221307342133852, -0.00033883917089978257, -0.0021381967842225092, 0.0020685068954553729, 0.00031215968656901974, -0.00064496720480948912, 0.0012590836299814091, 0.00071223900289323831, -0.00045460098000688347, -0.0016150296969357498, -0.0012612865651145191]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999763
Pold_max = 1.9999901
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999988
Pold_max = 1.9999901
den_err = 1.9999237
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999875
Pold_max = 1.9999763
den_err = 1.9999289
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999988
den_err = 1.9998786
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999897
Pold_max = 1.9999875
den_err = 1.9998791
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999997
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999911
Pold_max = 1.9999897
den_err = 1.9999959
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999805
Pold_max = 1.9999998
den_err = 0.39999898
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998933
Pold_max = 1.6007040
den_err = 0.31999421
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8655901
Pold_max = 1.5153371
den_err = 0.25597792
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5374965
Pold_max = 1.4554157
den_err = 0.17629368
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5199640
Pold_max = 1.3972320
den_err = 0.13029768
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5105330
Pold_max = 1.3422839
den_err = 0.10572657
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5042198
Pold_max = 1.3579023
den_err = 0.085954880
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4999380
Pold_max = 1.3883347
den_err = 0.069585306
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4970132
Pold_max = 1.4115117
den_err = 0.056200473
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4950098
Pold_max = 1.4291970
den_err = 0.045327895
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4936382
Pold_max = 1.4427602
den_err = 0.036528940
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4927029
Pold_max = 1.4532101
den_err = 0.029423965
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4920698
Pold_max = 1.4612958
den_err = 0.023694710
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4916462
Pold_max = 1.4675772
den_err = 0.019078762
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4913675
Pold_max = 1.4724757
den_err = 0.015361773
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4911885
Pold_max = 1.4763098
den_err = 0.012369631
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4910777
Pold_max = 1.4793214
den_err = 0.0099614018
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4910128
Pold_max = 1.4816948
den_err = 0.0080232678
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4909784
Pold_max = 1.4835714
den_err = 0.0064634478
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4909637
Pold_max = 1.4850597
den_err = 0.0052080064
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4909614
Pold_max = 1.4862434
den_err = 0.0041974254
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4909663
Pold_max = 1.4871875
den_err = 0.0033838156
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4909751
Pold_max = 1.4879422
den_err = 0.0027649081
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4909855
Pold_max = 1.4885470
den_err = 0.0023430116
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4909962
Pold_max = 1.4890327
den_err = 0.0019931142
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4910062
Pold_max = 1.4894232
den_err = 0.0017020628
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4910151
Pold_max = 1.4897378
den_err = 0.0014591963
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4910227
Pold_max = 1.4899915
den_err = 0.0012558654
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4910290
Pold_max = 1.4901962
den_err = 0.0010850451
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4910338
Pold_max = 1.4903615
den_err = 0.00094102296
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4910375
Pold_max = 1.4904950
den_err = 0.00081914680
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4910400
Pold_max = 1.4906028
den_err = 0.00071562254
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4910416
Pold_max = 1.4906897
den_err = 0.00062735052
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4910424
Pold_max = 1.4907598
den_err = 0.00055179370
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4910426
Pold_max = 1.4908161
den_err = 0.00048687138
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4910422
Pold_max = 1.4908614
den_err = 0.00043087338
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4910414
Pold_max = 1.4908976
den_err = 0.00038239077
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4910404
Pold_max = 1.4909266
den_err = 0.00034025988
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4910391
Pold_max = 1.4909495
den_err = 0.00030351702
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4910376
Pold_max = 1.4909677
den_err = 0.00027136183
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4910361
Pold_max = 1.4909820
den_err = 0.00024312765
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4910345
Pold_max = 1.4909931
den_err = 0.00021825736
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4910330
Pold_max = 1.4910017
den_err = 0.00019628392
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4910314
Pold_max = 1.4910083
den_err = 0.00017681443
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4910299
Pold_max = 1.4910132
den_err = 0.00015951720
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4910285
Pold_max = 1.4910168
den_err = 0.00014411123
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4910271
Pold_max = 1.4910195
den_err = 0.00013035756
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4910259
Pold_max = 1.4910213
den_err = 0.00011805224
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4910247
Pold_max = 1.4910224
den_err = 0.00010702057
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4910236
Pold_max = 1.4910231
den_err = 9.7112331e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4910226
Pold_max = 1.4910234
den_err = 8.8197868e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4910217
Pold_max = 1.4910235
den_err = 8.0164898e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4910209
Pold_max = 1.4910233
den_err = 7.2915820e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4910202
Pold_max = 1.4910230
den_err = 6.6365509e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4910196
Pold_max = 1.4910226
den_err = 6.0439468e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4910190
Pold_max = 1.4910221
den_err = 5.5072301e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4910185
Pold_max = 1.4910216
den_err = 5.0206417e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4910181
Pold_max = 1.4910211
den_err = 4.5790959e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4910177
Pold_max = 1.4910206
den_err = 4.1780887e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4910174
Pold_max = 1.4910201
den_err = 3.8136211e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4910171
Pold_max = 1.4910196
den_err = 3.4821340e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4910168
Pold_max = 1.4910191
den_err = 3.1804523e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4910166
Pold_max = 1.4910187
den_err = 2.9057379e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4910165
Pold_max = 1.4910183
den_err = 2.6554486e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4910164
Pold_max = 1.4910180
den_err = 2.4273031e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4910163
Pold_max = 1.4910177
den_err = 2.2192510e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4910162
Pold_max = 1.4910174
den_err = 2.0294464e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4910161
Pold_max = 1.4910172
den_err = 1.8562251e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4910161
Pold_max = 1.4910170
den_err = 1.6980849e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4910161
Pold_max = 1.4910168
den_err = 1.5536681e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4910161
Pold_max = 1.4910167
den_err = 1.4217463e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4910161
Pold_max = 1.4910166
den_err = 1.3012068e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4910161
Pold_max = 1.4910165
den_err = 1.1910410e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4910161
Pold_max = 1.4910164
den_err = 1.0903336e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4910162
Pold_max = 1.4910163
den_err = 9.9825362e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7700000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.08289
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.35186
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.2910000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.128
actual force: n=  0 MOL[i].f[n]=  0.08535330157
all forces: n= 

s=  0 force(s,n)=  (0.08535330157-0j)
s=  1 force(s,n)=  (0.0814223207764-0j)
actual force: n=  1 MOL[i].f[n]=  0.0304612626849
all forces: n= 

s=  0 force(s,n)=  (0.0304612626849-0j)
s=  1 force(s,n)=  (0.0284778453543-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0323104880797
all forces: n= 

s=  0 force(s,n)=  (-0.0323104880797-0j)
s=  1 force(s,n)=  (-0.0303939652044-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0495189778347
all forces: n= 

s=  0 force(s,n)=  (-0.0495189778347-0j)
s=  1 force(s,n)=  (-0.048139969209-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0510372360524
all forces: n= 

s=  0 force(s,n)=  (-0.0510372360524-0j)
s=  1 force(s,n)=  (-0.0441700244694-0j)
actual force: n=  5 MOL[i].f[n]=  0.0411465652222
all forces: n= 

s=  0 force(s,n)=  (0.0411465652222-0j)
s=  1 force(s,n)=  (0.0409311377325-0j)
actual force: n=  6 MOL[i].f[n]=  0.00220226945246
all forces: n= 

s=  0 force(s,n)=  (0.00220226945246-0j)
s=  1 force(s,n)=  (-0.0136214314852-0j)
actual force: n=  7 MOL[i].f[n]=  0.0491409913434
all forces: n= 

s=  0 force(s,n)=  (0.0491409913434-0j)
s=  1 force(s,n)=  (0.0330979065571-0j)
actual force: n=  8 MOL[i].f[n]=  0.0343463842632
all forces: n= 

s=  0 force(s,n)=  (0.0343463842632-0j)
s=  1 force(s,n)=  (0.034103557587-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0457563072062
all forces: n= 

s=  0 force(s,n)=  (-0.0457563072062-0j)
s=  1 force(s,n)=  (-0.0413939019931-0j)
actual force: n=  10 MOL[i].f[n]=  0.0172277821118
all forces: n= 

s=  0 force(s,n)=  (0.0172277821118-0j)
s=  1 force(s,n)=  (0.0165345427005-0j)
actual force: n=  11 MOL[i].f[n]=  0.0427120245819
all forces: n= 

s=  0 force(s,n)=  (0.0427120245819-0j)
s=  1 force(s,n)=  (0.0393066962614-0j)
actual force: n=  12 MOL[i].f[n]=  0.0780293595206
all forces: n= 

s=  0 force(s,n)=  (0.0780293595206-0j)
s=  1 force(s,n)=  (0.0732289352876-0j)
actual force: n=  13 MOL[i].f[n]=  0.0264195076599
all forces: n= 

s=  0 force(s,n)=  (0.0264195076599-0j)
s=  1 force(s,n)=  (0.0217341315849-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0391330520112
all forces: n= 

s=  0 force(s,n)=  (-0.0391330520112-0j)
s=  1 force(s,n)=  (-0.0380064113734-0j)
actual force: n=  15 MOL[i].f[n]=  0.0879457097795
all forces: n= 

s=  0 force(s,n)=  (0.0879457097795-0j)
s=  1 force(s,n)=  (0.0903488207383-0j)
actual force: n=  16 MOL[i].f[n]=  -0.056002075252
all forces: n= 

s=  0 force(s,n)=  (-0.056002075252-0j)
s=  1 force(s,n)=  (-0.0503885877688-0j)
actual force: n=  17 MOL[i].f[n]=  -0.000976143756391
all forces: n= 

s=  0 force(s,n)=  (-0.000976143756391-0j)
s=  1 force(s,n)=  (-0.0034917376159-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0848173109749
all forces: n= 

s=  0 force(s,n)=  (-0.0848173109749-0j)
s=  1 force(s,n)=  (-0.0847952104701-0j)
actual force: n=  19 MOL[i].f[n]=  -0.00544643451029
all forces: n= 

s=  0 force(s,n)=  (-0.00544643451029-0j)
s=  1 force(s,n)=  (-0.00624873226738-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0187091724247
all forces: n= 

s=  0 force(s,n)=  (-0.0187091724247-0j)
s=  1 force(s,n)=  (-0.0173836793216-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00366769906695
all forces: n= 

s=  0 force(s,n)=  (-0.00366769906695-0j)
s=  1 force(s,n)=  (-0.00462417461925-0j)
actual force: n=  22 MOL[i].f[n]=  0.00388400129042
all forces: n= 

s=  0 force(s,n)=  (0.00388400129042-0j)
s=  1 force(s,n)=  (0.00329256731575-0j)
actual force: n=  23 MOL[i].f[n]=  0.00340105299417
all forces: n= 

s=  0 force(s,n)=  (0.00340105299417-0j)
s=  1 force(s,n)=  (0.00408087525134-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0548628728268
all forces: n= 

s=  0 force(s,n)=  (-0.0548628728268-0j)
s=  1 force(s,n)=  (-0.0547418521656-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0369635641695
all forces: n= 

s=  0 force(s,n)=  (-0.0369635641695-0j)
s=  1 force(s,n)=  (-0.0356605188024-0j)
actual force: n=  26 MOL[i].f[n]=  0.021052470994
all forces: n= 

s=  0 force(s,n)=  (0.021052470994-0j)
s=  1 force(s,n)=  (0.0205312985472-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00554081443709
all forces: n= 

s=  0 force(s,n)=  (-0.00554081443709-0j)
s=  1 force(s,n)=  (-0.00500578567602-0j)
actual force: n=  28 MOL[i].f[n]=  0.0226294277156
all forces: n= 

s=  0 force(s,n)=  (0.0226294277156-0j)
s=  1 force(s,n)=  (0.0220901862352-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0182942876654
all forces: n= 

s=  0 force(s,n)=  (-0.0182942876654-0j)
s=  1 force(s,n)=  (-0.0178529422755-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0292154241662
all forces: n= 

s=  0 force(s,n)=  (-0.0292154241662-0j)
s=  1 force(s,n)=  (-0.0291898444516-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00583948578245
all forces: n= 

s=  0 force(s,n)=  (-0.00583948578245-0j)
s=  1 force(s,n)=  (-0.00595962207305-0j)
actual force: n=  32 MOL[i].f[n]=  -0.00337006818628
all forces: n= 

s=  0 force(s,n)=  (-0.00337006818628-0j)
s=  1 force(s,n)=  (-0.00341693389743-0j)
actual force: n=  33 MOL[i].f[n]=  0.0374809634849
all forces: n= 

s=  0 force(s,n)=  (0.0374809634849-0j)
s=  1 force(s,n)=  (0.100249209596-0j)
actual force: n=  34 MOL[i].f[n]=  0.025514779729
all forces: n= 

s=  0 force(s,n)=  (0.025514779729-0j)
s=  1 force(s,n)=  (0.039869193471-0j)
actual force: n=  35 MOL[i].f[n]=  0.0290787923446
all forces: n= 

s=  0 force(s,n)=  (0.0290787923446-0j)
s=  1 force(s,n)=  (0.085767192738-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0200242156112
all forces: n= 

s=  0 force(s,n)=  (-0.0200242156112-0j)
s=  1 force(s,n)=  (-0.0272142225129-0j)
actual force: n=  37 MOL[i].f[n]=  0.0199485373966
all forces: n= 

s=  0 force(s,n)=  (0.0199485373966-0j)
s=  1 force(s,n)=  (0.0195049165724-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0302224580847
all forces: n= 

s=  0 force(s,n)=  (-0.0302224580847-0j)
s=  1 force(s,n)=  (-0.0263125455349-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0660894195936
all forces: n= 

s=  0 force(s,n)=  (-0.0660894195936-0j)
s=  1 force(s,n)=  (-0.17246968028-0j)
actual force: n=  40 MOL[i].f[n]=  0.101336350692
all forces: n= 

s=  0 force(s,n)=  (0.101336350692-0j)
s=  1 force(s,n)=  (0.0883736024659-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0567388292694
all forces: n= 

s=  0 force(s,n)=  (-0.0567388292694-0j)
s=  1 force(s,n)=  (-0.0734853114886-0j)
actual force: n=  42 MOL[i].f[n]=  0.0678755392224
all forces: n= 

s=  0 force(s,n)=  (0.0678755392224-0j)
s=  1 force(s,n)=  (0.0889611993163-0j)
actual force: n=  43 MOL[i].f[n]=  -0.130278364429
all forces: n= 

s=  0 force(s,n)=  (-0.130278364429-0j)
s=  1 force(s,n)=  (-0.132612147086-0j)
actual force: n=  44 MOL[i].f[n]=  0.00408958237816
all forces: n= 

s=  0 force(s,n)=  (0.00408958237816-0j)
s=  1 force(s,n)=  (0.00280827530162-0j)
actual force: n=  45 MOL[i].f[n]=  0.0901505190134
all forces: n= 

s=  0 force(s,n)=  (0.0901505190134-0j)
s=  1 force(s,n)=  (0.122972718165-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0736107370428
all forces: n= 

s=  0 force(s,n)=  (-0.0736107370428-0j)
s=  1 force(s,n)=  (-0.0299445128188-0j)
actual force: n=  47 MOL[i].f[n]=  0.102942909039
all forces: n= 

s=  0 force(s,n)=  (0.102942909039-0j)
s=  1 force(s,n)=  (-0.00209196627746-0j)
actual force: n=  48 MOL[i].f[n]=  0.0585320919494
all forces: n= 

s=  0 force(s,n)=  (0.0585320919494-0j)
s=  1 force(s,n)=  (0.0148853655961-0j)
actual force: n=  49 MOL[i].f[n]=  0.0193083928113
all forces: n= 

s=  0 force(s,n)=  (0.0193083928113-0j)
s=  1 force(s,n)=  (0.00156939205074-0j)
actual force: n=  50 MOL[i].f[n]=  -0.190414715119
all forces: n= 

s=  0 force(s,n)=  (-0.190414715119-0j)
s=  1 force(s,n)=  (-0.162257455699-0j)
actual force: n=  51 MOL[i].f[n]=  0.000376966851862
all forces: n= 

s=  0 force(s,n)=  (0.000376966851862-0j)
s=  1 force(s,n)=  (0.0181788180695-0j)
actual force: n=  52 MOL[i].f[n]=  0.0500803086993
all forces: n= 

s=  0 force(s,n)=  (0.0500803086993-0j)
s=  1 force(s,n)=  (0.0167083943247-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0684519503337
all forces: n= 

s=  0 force(s,n)=  (-0.0684519503337-0j)
s=  1 force(s,n)=  (0.0295460891047-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0759587206292
all forces: n= 

s=  0 force(s,n)=  (-0.0759587206292-0j)
s=  1 force(s,n)=  (-0.0935861727459-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0445631724074
all forces: n= 

s=  0 force(s,n)=  (-0.0445631724074-0j)
s=  1 force(s,n)=  (-0.0187816058967-0j)
actual force: n=  56 MOL[i].f[n]=  0.27367102074
all forces: n= 

s=  0 force(s,n)=  (0.27367102074-0j)
s=  1 force(s,n)=  (0.194862045599-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00204212742426
all forces: n= 

s=  0 force(s,n)=  (-0.00204212742426-0j)
s=  1 force(s,n)=  (0.00343478509718-0j)
actual force: n=  58 MOL[i].f[n]=  0.0152468422747
all forces: n= 

s=  0 force(s,n)=  (0.0152468422747-0j)
s=  1 force(s,n)=  (0.0103144989502-0j)
actual force: n=  59 MOL[i].f[n]=  0.0177849052224
all forces: n= 

s=  0 force(s,n)=  (0.0177849052224-0j)
s=  1 force(s,n)=  (0.013918598652-0j)
actual force: n=  60 MOL[i].f[n]=  0.00837471245994
all forces: n= 

s=  0 force(s,n)=  (0.00837471245994-0j)
s=  1 force(s,n)=  (0.0518344513926-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0764704326994
all forces: n= 

s=  0 force(s,n)=  (-0.0764704326994-0j)
s=  1 force(s,n)=  (-0.0554442214081-0j)
actual force: n=  62 MOL[i].f[n]=  -0.00836653280246
all forces: n= 

s=  0 force(s,n)=  (-0.00836653280246-0j)
s=  1 force(s,n)=  (-0.0228710408118-0j)
actual force: n=  63 MOL[i].f[n]=  -0.051339847648
all forces: n= 

s=  0 force(s,n)=  (-0.051339847648-0j)
s=  1 force(s,n)=  (-0.049695658917-0j)
actual force: n=  64 MOL[i].f[n]=  0.0221221063147
all forces: n= 

s=  0 force(s,n)=  (0.0221221063147-0j)
s=  1 force(s,n)=  (0.0254064850215-0j)
actual force: n=  65 MOL[i].f[n]=  0.0208690373611
all forces: n= 

s=  0 force(s,n)=  (0.0208690373611-0j)
s=  1 force(s,n)=  (0.019882076718-0j)
actual force: n=  66 MOL[i].f[n]=  0.022588760744
all forces: n= 

s=  0 force(s,n)=  (0.022588760744-0j)
s=  1 force(s,n)=  (0.0241970132578-0j)
actual force: n=  67 MOL[i].f[n]=  0.0817362018665
all forces: n= 

s=  0 force(s,n)=  (0.0817362018665-0j)
s=  1 force(s,n)=  (0.0627617993623-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0884891151965
all forces: n= 

s=  0 force(s,n)=  (-0.0884891151965-0j)
s=  1 force(s,n)=  (-0.0480514939894-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0112585150859
all forces: n= 

s=  0 force(s,n)=  (-0.0112585150859-0j)
s=  1 force(s,n)=  (-0.0124994871147-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0146761637754
all forces: n= 

s=  0 force(s,n)=  (-0.0146761637754-0j)
s=  1 force(s,n)=  (-0.00862993314414-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0196004048396
all forces: n= 

s=  0 force(s,n)=  (-0.0196004048396-0j)
s=  1 force(s,n)=  (-0.0201963312027-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0132798257663
all forces: n= 

s=  0 force(s,n)=  (-0.0132798257663-0j)
s=  1 force(s,n)=  (-0.0117811767049-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00788674927557
all forces: n= 

s=  0 force(s,n)=  (-0.00788674927557-0j)
s=  1 force(s,n)=  (-0.00343658991349-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0219187602864
all forces: n= 

s=  0 force(s,n)=  (-0.0219187602864-0j)
s=  1 force(s,n)=  (-0.0217344064466-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0255381157769
all forces: n= 

s=  0 force(s,n)=  (-0.0255381157769-0j)
s=  1 force(s,n)=  (-0.0209550689475-0j)
actual force: n=  76 MOL[i].f[n]=  0.0177179228061
all forces: n= 

s=  0 force(s,n)=  (0.0177179228061-0j)
s=  1 force(s,n)=  (0.00154103368188-0j)
actual force: n=  77 MOL[i].f[n]=  0.00590123291498
all forces: n= 

s=  0 force(s,n)=  (0.00590123291498-0j)
s=  1 force(s,n)=  (0.00180837764533-0j)
half  4.70947943804 -8.15963369322 -0.0495189778347 -113.516211243
end  4.70947943804 -8.65482347157 -0.0495189778347 0.165875114947
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.70947943804 -8.65482347157 -0.0495189778347
n= 0 D(0,1,n)=  0.120046093952
n= 1 D(0,1,n)=  -1.98032503635
n= 2 D(0,1,n)=  -2.49166708574
n= 3 D(0,1,n)=  -0.962266497899
n= 4 D(0,1,n)=  1.48562945318
n= 5 D(0,1,n)=  3.85288633805
n= 6 D(0,1,n)=  0.28770911113
n= 7 D(0,1,n)=  -0.319167570859
n= 8 D(0,1,n)=  0.172298452745
n= 9 D(0,1,n)=  5.04408322038
n= 10 D(0,1,n)=  -1.5201584719
n= 11 D(0,1,n)=  -0.602769583508
n= 12 D(0,1,n)=  -6.55450442992
n= 13 D(0,1,n)=  -1.67975419108
n= 14 D(0,1,n)=  -0.238044392894
n= 15 D(0,1,n)=  4.72470108557
n= 16 D(0,1,n)=  2.25428216932
n= 17 D(0,1,n)=  -0.345525175864
n= 18 D(0,1,n)=  -0.0599028087575
n= 19 D(0,1,n)=  -0.130433669619
n= 20 D(0,1,n)=  0.0795751909775
n= 21 D(0,1,n)=  -0.480785244392
n= 22 D(0,1,n)=  -0.876134731583
n= 23 D(0,1,n)=  -0.240757521285
n= 24 D(0,1,n)=  -1.29381122766
n= 25 D(0,1,n)=  0.888752590728
n= 26 D(0,1,n)=  -0.183908197494
n= 27 D(0,1,n)=  1.41065975991
n= 28 D(0,1,n)=  2.18161639593
n= 29 D(0,1,n)=  1.04392764866
n= 30 D(0,1,n)=  -3.08537642823
n= 31 D(0,1,n)=  1.16470403479
n= 32 D(0,1,n)=  0.646939831529
n= 33 D(0,1,n)=  5.344473662
n= 34 D(0,1,n)=  -2.80330992556
n= 35 D(0,1,n)=  2.00440803415
n= 36 D(0,1,n)=  0.293769766074
n= 37 D(0,1,n)=  0.767430984584
n= 38 D(0,1,n)=  -0.683402835549
n= 39 D(0,1,n)=  -3.92720766
n= 40 D(0,1,n)=  0.61717911268
n= 41 D(0,1,n)=  -2.79591459386
n= 42 D(0,1,n)=  -0.0522754137928
n= 43 D(0,1,n)=  -0.170996903397
n= 44 D(0,1,n)=  -0.0194180023245
n= 45 D(0,1,n)=  0.106573942621
n= 46 D(0,1,n)=  0.526968892316
n= 47 D(0,1,n)=  -0.850183119795
n= 48 D(0,1,n)=  -0.370536712106
n= 49 D(0,1,n)=  1.48207015787
n= 50 D(0,1,n)=  6.62610904321
n= 51 D(0,1,n)=  -0.41182915579
n= 52 D(0,1,n)=  0.445650828635
n= 53 D(0,1,n)=  -2.25658976509
n= 54 D(0,1,n)=  1.54059983592
n= 55 D(0,1,n)=  -3.61413492483
n= 56 D(0,1,n)=  4.12695064985
n= 57 D(0,1,n)=  -2.82084356609
n= 58 D(0,1,n)=  -1.86465439563
n= 59 D(0,1,n)=  -6.1818679052
n= 60 D(0,1,n)=  2.98766730255
n= 61 D(0,1,n)=  0.856490383005
n= 62 D(0,1,n)=  2.15514168637
n= 63 D(0,1,n)=  -0.597588494746
n= 64 D(0,1,n)=  0.127582336221
n= 65 D(0,1,n)=  0.616891666059
n= 66 D(0,1,n)=  -3.66897175894
n= 67 D(0,1,n)=  2.6082880243
n= 68 D(0,1,n)=  -4.94943663343
n= 69 D(0,1,n)=  2.90274949496
n= 70 D(0,1,n)=  -0.0810407127348
n= 71 D(0,1,n)=  0.560807842302
n= 72 D(0,1,n)=  -0.398256838848
n= 73 D(0,1,n)=  -0.319152022419
n= 74 D(0,1,n)=  -0.177780386081
n= 75 D(0,1,n)=  -0.0788770379049
n= 76 D(0,1,n)=  -0.0473828076118
n= 77 D(0,1,n)=  0.131328814208
v=  [-0.00044212043021262686, 0.00020090527790607091, 4.1956050110053462e-06, -0.00041791673066223579, -0.0004091586014607071, 0.00011428329489650555, 0.00058515903655716585, 0.00056643662928691416, 0.00035878873171339004, 0.00088108019971527851, -0.0003924271803852684, 3.0889912976316199e-05, -0.00060247182086237009, -1.9739747342727361e-05, 0.00032416828890558631, -0.00010787235458603481, -0.00040320728567243725, -0.00022958192902915259, 7.7390658922223916e-05, 0.0021556786140622406, -0.0041268867841972277, 0.00090470224394392155, 0.0013865066842053799, -0.00033508213007116434, -0.0014132212500305584, -0.001469801149055476, -0.001675431188541488, 0.0027877492122297472, 0.00044799474915760103, -0.00022382269276001882, 0.0024933760430379715, -0.00086731752194007096, -0.00067937704834260021, -0.00065640947016446329, 9.0610132749045834e-05, 0.00031114560829262447, -0.00057866765406528473, -0.0013524027164512889, -0.00064810019329152014, 0.00012952725164714016, -0.00042449998191369418, -0.0005610004514282808, -4.2420288061630468e-05, 0.0010994216913966166, -0.00072753010411091238, 0.000262742129356017, 0.00033735032334743703, -0.00024724783797532268, 0.00099646324702315904, 0.00029703838905191054, 0.00061007415904872943, 0.00021818023914587173, -0.00015996764727119374, 9.5553662731363574e-05, 0.00024368559648844346, 0.00042743691418900548, 0.00012231979918079315, -0.0037162032747832586, 0.0004848341679385653, 0.0020166869613065515, -0.00057665623442358183, 0.00015041724229087093, 0.00015767762859900727, 0.0005052308132661408, -0.0028078633261409127, -0.00048387816244009732, -0.00019380335656368167, -0.00026754886184517888, -0.00041967201936033116, -0.0022607464385872539, 0.0019087559172538753, 9.8808030497152323e-05, -0.00078951895477427268, 0.0011732358613899061, 0.00047365190000252022, -0.00073258499812059279, -0.0014221689777932655, -0.0011970512686712109]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999760
Pold_max = 1.9999905
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999989
Pold_max = 1.9999905
den_err = 1.9999352
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999872
Pold_max = 1.9999760
den_err = 1.9999404
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999996
Pold_max = 1.9999989
den_err = 1.9998843
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999900
Pold_max = 1.9999872
den_err = 1.9998850
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999913
Pold_max = 1.9999900
den_err = 1.9999959
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999811
Pold_max = 1.9999998
den_err = 0.39999898
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998984
Pold_max = 1.6007301
den_err = 0.31999439
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9391357
Pold_max = 1.5252495
den_err = 0.25597897
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5330841
Pold_max = 1.4623192
den_err = 0.19108427
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5190481
Pold_max = 1.4037005
den_err = 0.13010366
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5098748
Pold_max = 1.3483539
den_err = 0.10529784
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5037371
Pold_max = 1.3574407
den_err = 0.085571590
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4995785
Pold_max = 1.3879275
den_err = 0.069259109
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4967426
Pold_max = 1.4110894
den_err = 0.055928749
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4948049
Pold_max = 1.4287872
den_err = 0.045103757
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4934832
Pold_max = 1.4423783
den_err = 0.036344825
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4925866
Pold_max = 1.4528636
den_err = 0.029272898
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4919843
Pold_max = 1.4609875
den_err = 0.023570681
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4915856
Pold_max = 1.4673073
den_err = 0.018976754
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4913274
Pold_max = 1.4722427
den_err = 0.015277669
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4911656
Pold_max = 1.4761113
den_err = 0.012300082
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4910693
Pold_max = 1.4791545
den_err = 0.0099036990
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4910169
Pold_max = 1.4815567
den_err = 0.0079752230
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4909933
Pold_max = 1.4834592
den_err = 0.0064232959
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4909880
Pold_max = 1.4849708
den_err = 0.0051743230
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4909939
Pold_max = 1.4861753
den_err = 0.0041690597
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4910061
Pold_max = 1.4871378
den_err = 0.0033598364
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4910212
Pold_max = 1.4879090
den_err = 0.0028168622
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4910373
Pold_max = 1.4885284
den_err = 0.0023887373
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4910529
Pold_max = 1.4890270
den_err = 0.0020335573
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4910674
Pold_max = 1.4894291
den_err = 0.0017380017
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4910803
Pold_max = 1.4897538
den_err = 0.0014912739
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4910913
Pold_max = 1.4900165
den_err = 0.0012846146
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4911006
Pold_max = 1.4902293
den_err = 0.0011109097
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4911083
Pold_max = 1.4904017
den_err = 0.00096437372
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4911144
Pold_max = 1.4905415
den_err = 0.00084029530
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4911191
Pold_max = 1.4906548
den_err = 0.00073483177
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4911226
Pold_max = 1.4907467
den_err = 0.00064484362
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4911252
Pold_max = 1.4908212
den_err = 0.00056776102
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4911269
Pold_max = 1.4908815
den_err = 0.00050147618
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4911279
Pold_max = 1.4909302
den_err = 0.00044425645
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4911283
Pold_max = 1.4909696
den_err = 0.00039467420
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4911284
Pold_max = 1.4910012
den_err = 0.00035155010
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4911280
Pold_max = 1.4910266
den_err = 0.00031390732
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4911275
Pold_max = 1.4910470
den_err = 0.00028093442
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4911267
Pold_max = 1.4910632
den_err = 0.00025195528
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4911259
Pold_max = 1.4910761
den_err = 0.00022640476
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4911249
Pold_max = 1.4910862
den_err = 0.00020380892
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4911239
Pold_max = 1.4910941
den_err = 0.00018376889
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4911229
Pold_max = 1.4911003
den_err = 0.00016594784
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4911220
Pold_max = 1.4911050
den_err = 0.00015006024
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4911210
Pold_max = 1.4911086
den_err = 0.00013586319
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4911201
Pold_max = 1.4911113
den_err = 0.00012314927
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4911193
Pold_max = 1.4911132
den_err = 0.00011174067
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4911185
Pold_max = 1.4911146
den_err = 0.00010148445
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4911178
Pold_max = 1.4911155
den_err = 9.2248487e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4911172
Pold_max = 1.4911161
den_err = 8.3918308e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4911166
Pold_max = 1.4911165
den_err = 7.6394327e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4911160
Pold_max = 1.4911166
den_err = 6.9589626e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4911156
Pold_max = 1.4911166
den_err = 6.3428085e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4911152
Pold_max = 1.4911165
den_err = 5.7842832e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4911148
Pold_max = 1.4911163
den_err = 5.2774929e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4911145
Pold_max = 1.4911161
den_err = 4.8172290e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4911143
Pold_max = 1.4911158
den_err = 4.3988748e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4911141
Pold_max = 1.4911156
den_err = 4.0183282e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4911139
Pold_max = 1.4911153
den_err = 3.6719352e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4911137
Pold_max = 1.4911151
den_err = 3.3564336e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4911136
Pold_max = 1.4911148
den_err = 3.0689047e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4911136
Pold_max = 1.4911146
den_err = 2.8067322e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4911135
Pold_max = 1.4911144
den_err = 2.5675667e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4911135
Pold_max = 1.4911142
den_err = 2.3492944e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4911134
Pold_max = 1.4911141
den_err = 2.1500112e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4911135
Pold_max = 1.4911140
den_err = 1.9679987e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4911135
Pold_max = 1.4911139
den_err = 1.8017050e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4911135
Pold_max = 1.4911138
den_err = 1.6497260e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4911135
Pold_max = 1.4911137
den_err = 1.5107903e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4911136
Pold_max = 1.4911137
den_err = 1.3837457e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4911136
Pold_max = 1.4911136
den_err = 1.2702628e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4911137
Pold_max = 1.4911136
den_err = 1.1663050e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4911138
Pold_max = 1.4911136
den_err = 1.0708648e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4911138
Pold_max = 1.4911136
den_err = 9.8324099e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8330000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.6660000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.94851
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.21739
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.129
actual force: n=  0 MOL[i].f[n]=  0.0945644953296
all forces: n= 

s=  0 force(s,n)=  (0.0945644953296-0j)
s=  1 force(s,n)=  (0.0909188680879-0j)
actual force: n=  1 MOL[i].f[n]=  0.0247728980392
all forces: n= 

s=  0 force(s,n)=  (0.0247728980392-0j)
s=  1 force(s,n)=  (0.0232592076624-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0571802576544
all forces: n= 

s=  0 force(s,n)=  (-0.0571802576544-0j)
s=  1 force(s,n)=  (-0.055198600936-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0285875777549
all forces: n= 

s=  0 force(s,n)=  (-0.0285875777549-0j)
s=  1 force(s,n)=  (-0.0277662508257-0j)
actual force: n=  4 MOL[i].f[n]=  -0.02639355195
all forces: n= 

s=  0 force(s,n)=  (-0.02639355195-0j)
s=  1 force(s,n)=  (-0.0206468744602-0j)
actual force: n=  5 MOL[i].f[n]=  0.0554603175879
all forces: n= 

s=  0 force(s,n)=  (0.0554603175879-0j)
s=  1 force(s,n)=  (0.055266166348-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0306296279395
all forces: n= 

s=  0 force(s,n)=  (-0.0306296279395-0j)
s=  1 force(s,n)=  (-0.0444800493683-0j)
actual force: n=  7 MOL[i].f[n]=  0.0234153074623
all forces: n= 

s=  0 force(s,n)=  (0.0234153074623-0j)
s=  1 force(s,n)=  (0.00858761255609-0j)
actual force: n=  8 MOL[i].f[n]=  0.0326014441704
all forces: n= 

s=  0 force(s,n)=  (0.0326014441704-0j)
s=  1 force(s,n)=  (0.0313245520769-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0986740282008
all forces: n= 

s=  0 force(s,n)=  (-0.0986740282008-0j)
s=  1 force(s,n)=  (-0.0947599667157-0j)
actual force: n=  10 MOL[i].f[n]=  0.0144822705385
all forces: n= 

s=  0 force(s,n)=  (0.0144822705385-0j)
s=  1 force(s,n)=  (0.0139497825932-0j)
actual force: n=  11 MOL[i].f[n]=  0.0626931831261
all forces: n= 

s=  0 force(s,n)=  (0.0626931831261-0j)
s=  1 force(s,n)=  (0.0597223283695-0j)
actual force: n=  12 MOL[i].f[n]=  0.09991003197
all forces: n= 

s=  0 force(s,n)=  (0.09991003197-0j)
s=  1 force(s,n)=  (0.0960338120646-0j)
actual force: n=  13 MOL[i].f[n]=  0.0191249830164
all forces: n= 

s=  0 force(s,n)=  (0.0191249830164-0j)
s=  1 force(s,n)=  (0.0152975006836-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0596919051298
all forces: n= 

s=  0 force(s,n)=  (-0.0596919051298-0j)
s=  1 force(s,n)=  (-0.0586378676293-0j)
actual force: n=  15 MOL[i].f[n]=  0.115408935086
all forces: n= 

s=  0 force(s,n)=  (0.115408935086-0j)
s=  1 force(s,n)=  (0.11713525911-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0451761867893
all forces: n= 

s=  0 force(s,n)=  (-0.0451761867893-0j)
s=  1 force(s,n)=  (-0.0406749006137-0j)
actual force: n=  17 MOL[i].f[n]=  -0.00154956139683
all forces: n= 

s=  0 force(s,n)=  (-0.00154956139683-0j)
s=  1 force(s,n)=  (-0.00404634500016-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0929105709325
all forces: n= 

s=  0 force(s,n)=  (-0.0929105709325-0j)
s=  1 force(s,n)=  (-0.0928462247224-0j)
actual force: n=  19 MOL[i].f[n]=  -0.00933835866621
all forces: n= 

s=  0 force(s,n)=  (-0.00933835866621-0j)
s=  1 force(s,n)=  (-0.0100845624224-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0115109911027
all forces: n= 

s=  0 force(s,n)=  (-0.0115109911027-0j)
s=  1 force(s,n)=  (-0.0103926502508-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00841397915037
all forces: n= 

s=  0 force(s,n)=  (-0.00841397915037-0j)
s=  1 force(s,n)=  (-0.00929582538686-0j)
actual force: n=  22 MOL[i].f[n]=  -0.00425997616526
all forces: n= 

s=  0 force(s,n)=  (-0.00425997616526-0j)
s=  1 force(s,n)=  (-0.00478239432122-0j)
actual force: n=  23 MOL[i].f[n]=  -0.00649683898129
all forces: n= 

s=  0 force(s,n)=  (-0.00649683898129-0j)
s=  1 force(s,n)=  (-0.00590038901547-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0177176327376
all forces: n= 

s=  0 force(s,n)=  (-0.0177176327376-0j)
s=  1 force(s,n)=  (-0.0175527636534-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0170702221852
all forces: n= 

s=  0 force(s,n)=  (-0.0170702221852-0j)
s=  1 force(s,n)=  (-0.0159071623064-0j)
actual force: n=  26 MOL[i].f[n]=  0.0309735170441
all forces: n= 

s=  0 force(s,n)=  (0.0309735170441-0j)
s=  1 force(s,n)=  (0.0305170594918-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00985376185258
all forces: n= 

s=  0 force(s,n)=  (-0.00985376185258-0j)
s=  1 force(s,n)=  (-0.00937633408637-0j)
actual force: n=  28 MOL[i].f[n]=  0.0183583709914
all forces: n= 

s=  0 force(s,n)=  (0.0183583709914-0j)
s=  1 force(s,n)=  (0.0179259698589-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0193136045126
all forces: n= 

s=  0 force(s,n)=  (-0.0193136045126-0j)
s=  1 force(s,n)=  (-0.0189505987839-0j)
actual force: n=  30 MOL[i].f[n]=  -0.054958748192
all forces: n= 

s=  0 force(s,n)=  (-0.054958748192-0j)
s=  1 force(s,n)=  (-0.0549192199771-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00407197282348
all forces: n= 

s=  0 force(s,n)=  (-0.00407197282348-0j)
s=  1 force(s,n)=  (-0.00421092284692-0j)
actual force: n=  32 MOL[i].f[n]=  0.0131584237027
all forces: n= 

s=  0 force(s,n)=  (0.0131584237027-0j)
s=  1 force(s,n)=  (0.0131605440885-0j)
actual force: n=  33 MOL[i].f[n]=  0.0536194110079
all forces: n= 

s=  0 force(s,n)=  (0.0536194110079-0j)
s=  1 force(s,n)=  (0.115187527938-0j)
actual force: n=  34 MOL[i].f[n]=  0.00113705741842
all forces: n= 

s=  0 force(s,n)=  (0.00113705741842-0j)
s=  1 force(s,n)=  (0.0152325945017-0j)
actual force: n=  35 MOL[i].f[n]=  0.00178338738668
all forces: n= 

s=  0 force(s,n)=  (0.00178338738668-0j)
s=  1 force(s,n)=  (0.0595551096665-0j)
actual force: n=  36 MOL[i].f[n]=  -0.027290678056
all forces: n= 

s=  0 force(s,n)=  (-0.027290678056-0j)
s=  1 force(s,n)=  (-0.0345314256549-0j)
actual force: n=  37 MOL[i].f[n]=  0.0466205658148
all forces: n= 

s=  0 force(s,n)=  (0.0466205658148-0j)
s=  1 force(s,n)=  (0.0458603114425-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0229974120654
all forces: n= 

s=  0 force(s,n)=  (-0.0229974120654-0j)
s=  1 force(s,n)=  (-0.0195732388324-0j)
actual force: n=  39 MOL[i].f[n]=  -0.080664065839
all forces: n= 

s=  0 force(s,n)=  (-0.080664065839-0j)
s=  1 force(s,n)=  (-0.186860172378-0j)
actual force: n=  40 MOL[i].f[n]=  0.130825493868
all forces: n= 

s=  0 force(s,n)=  (0.130825493868-0j)
s=  1 force(s,n)=  (0.117680814805-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0389991779752
all forces: n= 

s=  0 force(s,n)=  (-0.0389991779752-0j)
s=  1 force(s,n)=  (-0.0558725505342-0j)
actual force: n=  42 MOL[i].f[n]=  0.0837307082302
all forces: n= 

s=  0 force(s,n)=  (0.0837307082302-0j)
s=  1 force(s,n)=  (0.104540673754-0j)
actual force: n=  43 MOL[i].f[n]=  -0.160769923461
all forces: n= 

s=  0 force(s,n)=  (-0.160769923461-0j)
s=  1 force(s,n)=  (-0.161938465135-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0015421058058
all forces: n= 

s=  0 force(s,n)=  (-0.0015421058058-0j)
s=  1 force(s,n)=  (-0.00226168254196-0j)
actual force: n=  45 MOL[i].f[n]=  0.110192052215
all forces: n= 

s=  0 force(s,n)=  (0.110192052215-0j)
s=  1 force(s,n)=  (0.140049646614-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0737608920101
all forces: n= 

s=  0 force(s,n)=  (-0.0737608920101-0j)
s=  1 force(s,n)=  (-0.0308043817206-0j)
actual force: n=  47 MOL[i].f[n]=  0.107575871951
all forces: n= 

s=  0 force(s,n)=  (0.107575871951-0j)
s=  1 force(s,n)=  (0.00147980598989-0j)
actual force: n=  48 MOL[i].f[n]=  0.0305351420002
all forces: n= 

s=  0 force(s,n)=  (0.0305351420002-0j)
s=  1 force(s,n)=  (-0.00985914009674-0j)
actual force: n=  49 MOL[i].f[n]=  0.0193693244717
all forces: n= 

s=  0 force(s,n)=  (0.0193693244717-0j)
s=  1 force(s,n)=  (0.000534932257686-0j)
actual force: n=  50 MOL[i].f[n]=  -0.187597760475
all forces: n= 

s=  0 force(s,n)=  (-0.187597760475-0j)
s=  1 force(s,n)=  (-0.159895606365-0j)
actual force: n=  51 MOL[i].f[n]=  -0.00442886630609
all forces: n= 

s=  0 force(s,n)=  (-0.00442886630609-0j)
s=  1 force(s,n)=  (0.0165572311652-0j)
actual force: n=  52 MOL[i].f[n]=  0.048530785229
all forces: n= 

s=  0 force(s,n)=  (0.048530785229-0j)
s=  1 force(s,n)=  (0.0150889518842-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0635270064051
all forces: n= 

s=  0 force(s,n)=  (-0.0635270064051-0j)
s=  1 force(s,n)=  (0.0330124117321-0j)
actual force: n=  54 MOL[i].f[n]=  -0.110190707744
all forces: n= 

s=  0 force(s,n)=  (-0.110190707744-0j)
s=  1 force(s,n)=  (-0.130273566862-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0399710763459
all forces: n= 

s=  0 force(s,n)=  (-0.0399710763459-0j)
s=  1 force(s,n)=  (-0.0132185076166-0j)
actual force: n=  56 MOL[i].f[n]=  0.266082456942
all forces: n= 

s=  0 force(s,n)=  (0.266082456942-0j)
s=  1 force(s,n)=  (0.1867371184-0j)
actual force: n=  57 MOL[i].f[n]=  0.00368138405138
all forces: n= 

s=  0 force(s,n)=  (0.00368138405138-0j)
s=  1 force(s,n)=  (0.00879102449905-0j)
actual force: n=  58 MOL[i].f[n]=  0.0145450460926
all forces: n= 

s=  0 force(s,n)=  (0.0145450460926-0j)
s=  1 force(s,n)=  (0.00943496584511-0j)
actual force: n=  59 MOL[i].f[n]=  0.0124982849821
all forces: n= 

s=  0 force(s,n)=  (0.0124982849821-0j)
s=  1 force(s,n)=  (0.00875976012377-0j)
actual force: n=  60 MOL[i].f[n]=  0.0248014662267
all forces: n= 

s=  0 force(s,n)=  (0.0248014662267-0j)
s=  1 force(s,n)=  (0.0617566666282-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0767240741375
all forces: n= 

s=  0 force(s,n)=  (-0.0767240741375-0j)
s=  1 force(s,n)=  (-0.0556901452264-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0145333582035
all forces: n= 

s=  0 force(s,n)=  (-0.0145333582035-0j)
s=  1 force(s,n)=  (-0.0272398302442-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0592749527286
all forces: n= 

s=  0 force(s,n)=  (-0.0592749527286-0j)
s=  1 force(s,n)=  (-0.0577282163338-0j)
actual force: n=  64 MOL[i].f[n]=  0.026390332342
all forces: n= 

s=  0 force(s,n)=  (0.026390332342-0j)
s=  1 force(s,n)=  (0.0292667461963-0j)
actual force: n=  65 MOL[i].f[n]=  0.0218952559537
all forces: n= 

s=  0 force(s,n)=  (0.0218952559537-0j)
s=  1 force(s,n)=  (0.021029568899-0j)
actual force: n=  66 MOL[i].f[n]=  0.0186122354308
all forces: n= 

s=  0 force(s,n)=  (0.0186122354308-0j)
s=  1 force(s,n)=  (0.025710636334-0j)
actual force: n=  67 MOL[i].f[n]=  0.0804589939012
all forces: n= 

s=  0 force(s,n)=  (0.0804589939012-0j)
s=  1 force(s,n)=  (0.0615589849703-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0814585509651
all forces: n= 

s=  0 force(s,n)=  (-0.0814585509651-0j)
s=  1 force(s,n)=  (-0.0395272146746-0j)
actual force: n=  69 MOL[i].f[n]=  0.0269896016185
all forces: n= 

s=  0 force(s,n)=  (0.0269896016185-0j)
s=  1 force(s,n)=  (0.0254045267999-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0197301565379
all forces: n= 

s=  0 force(s,n)=  (-0.0197301565379-0j)
s=  1 force(s,n)=  (-0.012711164032-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0187312718508
all forces: n= 

s=  0 force(s,n)=  (-0.0187312718508-0j)
s=  1 force(s,n)=  (-0.0193802690864-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0143023523104
all forces: n= 

s=  0 force(s,n)=  (-0.0143023523104-0j)
s=  1 force(s,n)=  (-0.0126598622377-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00958760323783
all forces: n= 

s=  0 force(s,n)=  (-0.00958760323783-0j)
s=  1 force(s,n)=  (-0.00525543554515-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0255844223039
all forces: n= 

s=  0 force(s,n)=  (-0.0255844223039-0j)
s=  1 force(s,n)=  (-0.025342433922-0j)
actual force: n=  75 MOL[i].f[n]=  -0.024147913421
all forces: n= 

s=  0 force(s,n)=  (-0.024147913421-0j)
s=  1 force(s,n)=  (-0.0191768546954-0j)
actual force: n=  76 MOL[i].f[n]=  0.0188225651243
all forces: n= 

s=  0 force(s,n)=  (0.0188225651243-0j)
s=  1 force(s,n)=  (0.00224654098968-0j)
actual force: n=  77 MOL[i].f[n]=  0.00599208198105
all forces: n= 

s=  0 force(s,n)=  (0.00599208198105-0j)
s=  1 force(s,n)=  (0.00165485262991-0j)
half  4.70112110343 -9.15001324991 -0.0285875777549 -113.503268551
end  4.70112110343 -9.43588902746 -0.0285875777549 0.15355182079
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.70112110343 -9.43588902746 -0.0285875777549
n= 0 D(0,1,n)=  -1.17305646754
n= 1 D(0,1,n)=  2.07283429626
n= 2 D(0,1,n)=  2.28488432323
n= 3 D(0,1,n)=  2.19946885459
n= 4 D(0,1,n)=  0.0904110392075
n= 5 D(0,1,n)=  -0.868041599018
n= 6 D(0,1,n)=  0.227095106611
n= 7 D(0,1,n)=  -1.13976707209
n= 8 D(0,1,n)=  -1.95740239575
n= 9 D(0,1,n)=  1.25035700211
n= 10 D(0,1,n)=  -3.8221968456
n= 11 D(0,1,n)=  -2.31784465738
n= 12 D(0,1,n)=  -5.26950478516
n= 13 D(0,1,n)=  -1.19785818538
n= 14 D(0,1,n)=  1.38238621139
n= 15 D(0,1,n)=  3.71216466344
n= 16 D(0,1,n)=  -1.55511757783
n= 17 D(0,1,n)=  -2.78544944985
n= 18 D(0,1,n)=  0.872621481962
n= 19 D(0,1,n)=  0.261720832082
n= 20 D(0,1,n)=  0.288030779106
n= 21 D(0,1,n)=  0.229485491963
n= 22 D(0,1,n)=  0.16684063815
n= 23 D(0,1,n)=  -0.482914669882
n= 24 D(0,1,n)=  -1.28098267965
n= 25 D(0,1,n)=  0.618272545916
n= 26 D(0,1,n)=  -0.181068259645
n= 27 D(0,1,n)=  1.26240476874
n= 28 D(0,1,n)=  2.65455189723
n= 29 D(0,1,n)=  0.722537399412
n= 30 D(0,1,n)=  -3.57287432098
n= 31 D(0,1,n)=  1.34762372613
n= 32 D(0,1,n)=  1.61903758672
n= 33 D(0,1,n)=  6.79136659836
n= 34 D(0,1,n)=  0.931238465555
n= 35 D(0,1,n)=  1.94167331869
n= 36 D(0,1,n)=  0.499762893999
n= 37 D(0,1,n)=  0.128604870153
n= 38 D(0,1,n)=  0.487088084465
n= 39 D(0,1,n)=  -5.68575788974
n= 40 D(0,1,n)=  -0.444902134296
n= 41 D(0,1,n)=  1.35347455523
n= 42 D(0,1,n)=  0.12637333042
n= 43 D(0,1,n)=  0.14331864249
n= 44 D(0,1,n)=  0.0394375841969
n= 45 D(0,1,n)=  0.708500270981
n= 46 D(0,1,n)=  -0.767557520326
n= 47 D(0,1,n)=  -2.21287740899
n= 48 D(0,1,n)=  -2.81173068065
n= 49 D(0,1,n)=  -0.637366886013
n= 50 D(0,1,n)=  -5.74393797302
n= 51 D(0,1,n)=  1.78113809649
n= 52 D(0,1,n)=  -0.194108956218
n= 53 D(0,1,n)=  0.217926797314
n= 54 D(0,1,n)=  2.60872235535
n= 55 D(0,1,n)=  -3.90713083278
n= 56 D(0,1,n)=  4.99508216603
n= 57 D(0,1,n)=  -0.07211504833
n= 58 D(0,1,n)=  1.22797552717
n= 59 D(0,1,n)=  6.13357247536
n= 60 D(0,1,n)=  -2.02204957019
n= 61 D(0,1,n)=  -0.343908614388
n= 62 D(0,1,n)=  0.782636639954
n= 63 D(0,1,n)=  -0.648286885101
n= 64 D(0,1,n)=  -0.0379362700865
n= 65 D(0,1,n)=  -0.0017654270325
n= 66 D(0,1,n)=  -2.01154897621
n= 67 D(0,1,n)=  4.30640166007
n= 68 D(0,1,n)=  -5.74762922384
n= 69 D(0,1,n)=  2.78101823817
n= 70 D(0,1,n)=  -0.220503369063
n= 71 D(0,1,n)=  0.196192527691
n= 72 D(0,1,n)=  -0.465345238764
n= 73 D(0,1,n)=  0.313716721537
n= 74 D(0,1,n)=  -0.0141444180444
n= 75 D(0,1,n)=  -0.0372266108544
n= 76 D(0,1,n)=  0.00484340210637
n= 77 D(0,1,n)=  -0.130884966327
v=  [-0.00035573785644915862, 0.00022353477203863024, -4.8037294952414578e-05, -0.00044403085029586967, -0.00043326852707556098, 0.0001649450676716587, 0.00055717954927061574, 0.00058782599447104256, 0.00038856942949038999, 0.00079094365861828221, -0.00037919794674222033, 8.8158748356623651e-05, -0.00051120621767509165, -2.2694985946784948e-06, 0.00026964105455634278, -2.4488463940924796e-06, -0.00044447473255165799, -0.00023099741907323877, -0.00093394682809931303, 0.002054029984723323, -0.0042521846560977994, 0.00081311554455786299, 0.0013401365721018464, -0.00040580063651210886, -0.0016060788117589872, -0.0016556116056529581, -0.0013382824811642717, 0.0026804903863536849, 0.00064782678762115417, -0.00043405250899187939, 0.0018951465657191049, -0.00091164120568444141, -0.00053614676757760221, -0.00061440880406794243, 9.1500802155253721e-05, 0.00031254255497183337, -0.00087572842430158171, -0.00084493488581138441, -0.00089842848955337304, 6.6342214146579006e-05, -0.00032202295388295471, -0.00059154893044706587, 0.00086899380829093525, -0.00065056917347187818, -0.00074431602410586159, 0.00036340013049477736, 0.00026997138083090347, -0.00014897965961099883, 0.0010243564234950909, 0.0003147318383120958, 0.00043870775640836307, 0.00021413456778644093, -0.00011563584895481397, 3.752314823823004e-05, 0.00014302882349337626, 0.00039092422051029558, 0.00036538023517048899, -0.0036761311747206828, 0.00064315792180440082, 0.0021527315900176269, -0.00055400064388399096, 8.0331498476343956e-05, 0.00014440172750450965, -0.00013998082556261531, -0.0025206028763923921, -0.0002455469057091389, -0.00017680149138792506, -0.00019405135148061904, -0.00049408260298242058, -0.0019669629045654239, 0.0016939919056752262, -0.00010508305759071035, -0.00094520097135146475, 0.0010688741890012702, 0.0001951638323909417, -0.00099543657497487949, -0.0012172841566041594, -0.0011318270743527984]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999758
Pold_max = 1.9999908
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999989
Pold_max = 1.9999908
den_err = 1.9999444
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999869
Pold_max = 1.9999758
den_err = 1.9999496
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999996
Pold_max = 1.9999989
den_err = 1.9998889
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999902
Pold_max = 1.9999869
den_err = 1.9998896
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999914
Pold_max = 1.9999902
den_err = 1.9999959
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999816
Pold_max = 1.9999998
den_err = 0.39999899
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999026
Pold_max = 1.6007491
den_err = 0.31999450
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9487915
Pold_max = 1.5294305
den_err = 0.25597980
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5314973
Pold_max = 1.4643935
den_err = 0.19308156
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5179956
Pold_max = 1.4064863
den_err = 0.12982835
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5091473
Pold_max = 1.3512457
den_err = 0.10502789
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5032238
Pold_max = 1.3570937
den_err = 0.085324478
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4992122
Pold_max = 1.3875044
den_err = 0.069047535
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4964801
Pold_max = 1.4106483
den_err = 0.055752599
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4946175
Pold_max = 1.4283611
den_err = 0.044958926
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4933512
Pold_max = 1.4419849
den_err = 0.036226366
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4924965
Pold_max = 1.4525114
den_err = 0.029176139
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4919263
Pold_max = 1.4606794
den_err = 0.023491574
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4915528
Pold_max = 1.4670428
den_err = 0.018911931
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4913146
Pold_max = 1.4720195
den_err = 0.015224378
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4911690
Pold_max = 1.4759261
den_err = 0.012256102
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4910860
Pold_max = 1.4790038
den_err = 0.0098672450
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4910446
Pold_max = 1.4814369
den_err = 0.0079448674
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4910302
Pold_max = 1.4833667
den_err = 0.0063978960
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4910328
Pold_max = 1.4849023
den_err = 0.0051529644
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4910453
Pold_max = 1.4861279
den_err = 0.0041510097
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4910632
Pold_max = 1.4871088
den_err = 0.0034153658
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4910833
Pold_max = 1.4878961
den_err = 0.0028874317
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4911037
Pold_max = 1.4885296
den_err = 0.0024505199
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4911231
Pold_max = 1.4890403
den_err = 0.0020878956
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4911408
Pold_max = 1.4894530
den_err = 0.0017860049
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4911565
Pold_max = 1.4897870
den_err = 0.0015338607
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4911701
Pold_max = 1.4900578
den_err = 0.0013225483
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4911816
Pold_max = 1.4902775
den_err = 0.0011448267
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4911911
Pold_max = 1.4904560
den_err = 0.00099480664
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4911989
Pold_max = 1.4906011
den_err = 0.00086769153
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4912052
Pold_max = 1.4907191
den_err = 0.00075956877
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4912100
Pold_max = 1.4908151
den_err = 0.00066724122
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4912138
Pold_max = 1.4908931
den_err = 0.00058809146
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4912165
Pold_max = 1.4909565
den_err = 0.00051997227
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4912184
Pold_max = 1.4910079
den_err = 0.00046111827
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4912197
Pold_max = 1.4910497
den_err = 0.00041007450
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4912205
Pold_max = 1.4910834
den_err = 0.00036563878
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4912208
Pold_max = 1.4911107
den_err = 0.00032681507
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4912208
Pold_max = 1.4911326
den_err = 0.00029277571
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4912206
Pold_max = 1.4911503
den_err = 0.00026283085
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4912202
Pold_max = 1.4911644
den_err = 0.00023640365
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4912197
Pold_max = 1.4911756
den_err = 0.00021301015
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4912191
Pold_max = 1.4911845
den_err = 0.00019224288
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4912184
Pold_max = 1.4911916
den_err = 0.00017375757
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4912177
Pold_max = 1.4911971
den_err = 0.00015726224
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4912171
Pold_max = 1.4912013
den_err = 0.00014250837
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4912164
Pold_max = 1.4912046
den_err = 0.00012928359
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4912158
Pold_max = 1.4912071
den_err = 0.00011740578
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4912152
Pold_max = 1.4912090
den_err = 0.00010671813
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4912147
Pold_max = 1.4912103
den_err = 9.7085143e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4912142
Pold_max = 1.4912113
den_err = 8.8389288e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4912138
Pold_max = 1.4912120
den_err = 8.0528271e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4912134
Pold_max = 1.4912124
den_err = 7.3412737e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4912130
Pold_max = 1.4912127
den_err = 6.6964372e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4912127
Pold_max = 1.4912128
den_err = 6.1114319e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4912125
Pold_max = 1.4912129
den_err = 5.5801850e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4912123
Pold_max = 1.4912128
den_err = 5.0973246e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4912121
Pold_max = 1.4912128
den_err = 4.6580858e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4912120
Pold_max = 1.4912127
den_err = 4.2582314e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4912119
Pold_max = 1.4912126
den_err = 3.8939839e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4912118
Pold_max = 1.4912125
den_err = 3.5619681e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4912118
Pold_max = 1.4912123
den_err = 3.2591621e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4912118
Pold_max = 1.4912122
den_err = 2.9828545e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4912118
Pold_max = 1.4912122
den_err = 2.7306086e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4912118
Pold_max = 1.4912121
den_err = 2.5002306e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4912118
Pold_max = 1.4912120
den_err = 2.2897425e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4912119
Pold_max = 1.4912120
den_err = 2.1020493e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4912119
Pold_max = 1.4912119
den_err = 1.9310069e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4912120
Pold_max = 1.4912119
den_err = 1.7739448e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4912121
Pold_max = 1.4912119
den_err = 1.6297049e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4912122
Pold_max = 1.4912119
den_err = 1.4972284e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4912122
Pold_max = 1.4912120
den_err = 1.3755470e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4912123
Pold_max = 1.4912120
den_err = 1.2637740e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4912124
Pold_max = 1.4912120
den_err = 1.1610972e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4912125
Pold_max = 1.4912121
den_err = 1.0667723e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4912126
Pold_max = 1.4912122
den_err = 9.8011701e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7240000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.6650000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.78008
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3070000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.05000
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3390000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.051
actual force: n=  0 MOL[i].f[n]=  0.0931212790253
all forces: n= 

s=  0 force(s,n)=  (0.0931212790253-0j)
s=  1 force(s,n)=  (0.0897093756675-0j)
actual force: n=  1 MOL[i].f[n]=  0.0177406697062
all forces: n= 

s=  0 force(s,n)=  (0.0177406697062-0j)
s=  1 force(s,n)=  (0.0165877133538-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0792700427963
all forces: n= 

s=  0 force(s,n)=  (-0.0792700427963-0j)
s=  1 force(s,n)=  (-0.0771128481934-0j)
actual force: n=  3 MOL[i].f[n]=  -0.00430975956337
all forces: n= 

s=  0 force(s,n)=  (-0.00430975956337-0j)
s=  1 force(s,n)=  (-0.00377421135477-0j)
actual force: n=  4 MOL[i].f[n]=  -0.00197797147322
all forces: n= 

s=  0 force(s,n)=  (-0.00197797147322-0j)
s=  1 force(s,n)=  (0.00308521023905-0j)
actual force: n=  5 MOL[i].f[n]=  0.065340587011
all forces: n= 

s=  0 force(s,n)=  (0.065340587011-0j)
s=  1 force(s,n)=  (0.0651662984394-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0638809425687
all forces: n= 

s=  0 force(s,n)=  (-0.0638809425687-0j)
s=  1 force(s,n)=  (-0.0764571094118-0j)
actual force: n=  7 MOL[i].f[n]=  -0.00329637875396
all forces: n= 

s=  0 force(s,n)=  (-0.00329637875396-0j)
s=  1 force(s,n)=  (-0.0173813676089-0j)
actual force: n=  8 MOL[i].f[n]=  0.0303197466113
all forces: n= 

s=  0 force(s,n)=  (0.0303197466113-0j)
s=  1 force(s,n)=  (0.0283599185417-0j)
actual force: n=  9 MOL[i].f[n]=  -0.144930551332
all forces: n= 

s=  0 force(s,n)=  (-0.144930551332-0j)
s=  1 force(s,n)=  (-0.141309984004-0j)
actual force: n=  10 MOL[i].f[n]=  0.0119616700367
all forces: n= 

s=  0 force(s,n)=  (0.0119616700367-0j)
s=  1 force(s,n)=  (0.0114505801463-0j)
actual force: n=  11 MOL[i].f[n]=  0.0796073330644
all forces: n= 

s=  0 force(s,n)=  (0.0796073330644-0j)
s=  1 force(s,n)=  (0.0768076608058-0j)
actual force: n=  12 MOL[i].f[n]=  0.117087785734
all forces: n= 

s=  0 force(s,n)=  (0.117087785734-0j)
s=  1 force(s,n)=  (0.113687065361-0j)
actual force: n=  13 MOL[i].f[n]=  0.0121883165642
all forces: n= 

s=  0 force(s,n)=  (0.0121883165642-0j)
s=  1 force(s,n)=  (0.00884301834715-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0770758424895
all forces: n= 

s=  0 force(s,n)=  (-0.0770758424895-0j)
s=  1 force(s,n)=  (-0.076022441536-0j)
actual force: n=  15 MOL[i].f[n]=  0.13460810265
all forces: n= 

s=  0 force(s,n)=  (0.13460810265-0j)
s=  1 force(s,n)=  (0.135939838141-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0338808806984
all forces: n= 

s=  0 force(s,n)=  (-0.0338808806984-0j)
s=  1 force(s,n)=  (-0.030029165236-0j)
actual force: n=  17 MOL[i].f[n]=  0.00263561156723
all forces: n= 

s=  0 force(s,n)=  (0.00263561156723-0j)
s=  1 force(s,n)=  (1.35405594577e-05-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0916099266382
all forces: n= 

s=  0 force(s,n)=  (-0.0916099266382-0j)
s=  1 force(s,n)=  (-0.091515487988-0j)
actual force: n=  19 MOL[i].f[n]=  -0.010695905301
all forces: n= 

s=  0 force(s,n)=  (-0.010695905301-0j)
s=  1 force(s,n)=  (-0.0114004914317-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00361401554286
all forces: n= 

s=  0 force(s,n)=  (-0.00361401554286-0j)
s=  1 force(s,n)=  (-0.00264741436604-0j)
actual force: n=  21 MOL[i].f[n]=  -0.012808314832
all forces: n= 

s=  0 force(s,n)=  (-0.012808314832-0j)
s=  1 force(s,n)=  (-0.0136295519392-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0116360770091
all forces: n= 

s=  0 force(s,n)=  (-0.0116360770091-0j)
s=  1 force(s,n)=  (-0.0121178870382-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0146914368362
all forces: n= 

s=  0 force(s,n)=  (-0.0146914368362-0j)
s=  1 force(s,n)=  (-0.0141548061334-0j)
actual force: n=  24 MOL[i].f[n]=  0.0162818531828
all forces: n= 

s=  0 force(s,n)=  (0.0162818531828-0j)
s=  1 force(s,n)=  (0.0164822794582-0j)
actual force: n=  25 MOL[i].f[n]=  0.00111871123894
all forces: n= 

s=  0 force(s,n)=  (0.00111871123894-0j)
s=  1 force(s,n)=  (0.00217710279354-0j)
actual force: n=  26 MOL[i].f[n]=  0.0402433713671
all forces: n= 

s=  0 force(s,n)=  (0.0402433713671-0j)
s=  1 force(s,n)=  (0.039842045827-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0137876687365
all forces: n= 

s=  0 force(s,n)=  (-0.0137876687365-0j)
s=  1 force(s,n)=  (-0.0133475961536-0j)
actual force: n=  28 MOL[i].f[n]=  0.0141875405231
all forces: n= 

s=  0 force(s,n)=  (0.0141875405231-0j)
s=  1 force(s,n)=  (0.0138291948312-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0201098032353
all forces: n= 

s=  0 force(s,n)=  (-0.0201098032353-0j)
s=  1 force(s,n)=  (-0.0197969974651-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0723751527039
all forces: n= 

s=  0 force(s,n)=  (-0.0723751527039-0j)
s=  1 force(s,n)=  (-0.0723058791676-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00257717856164
all forces: n= 

s=  0 force(s,n)=  (-0.00257717856164-0j)
s=  1 force(s,n)=  (-0.00274805390526-0j)
actual force: n=  32 MOL[i].f[n]=  0.0237888072597
all forces: n= 

s=  0 force(s,n)=  (0.0237888072597-0j)
s=  1 force(s,n)=  (0.0238310203668-0j)
actual force: n=  33 MOL[i].f[n]=  0.0669908152599
all forces: n= 

s=  0 force(s,n)=  (0.0669908152599-0j)
s=  1 force(s,n)=  (0.128499477245-0j)
actual force: n=  34 MOL[i].f[n]=  -0.017694826241
all forces: n= 

s=  0 force(s,n)=  (-0.017694826241-0j)
s=  1 force(s,n)=  (-0.00358287090682-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0222930305808
all forces: n= 

s=  0 force(s,n)=  (-0.0222930305808-0j)
s=  1 force(s,n)=  (0.036870699063-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0324979877323
all forces: n= 

s=  0 force(s,n)=  (-0.0324979877323-0j)
s=  1 force(s,n)=  (-0.0398509012063-0j)
actual force: n=  37 MOL[i].f[n]=  0.0659462053052
all forces: n= 

s=  0 force(s,n)=  (0.0659462053052-0j)
s=  1 force(s,n)=  (0.0648399862266-0j)
actual force: n=  38 MOL[i].f[n]=  -0.017067031605
all forces: n= 

s=  0 force(s,n)=  (-0.017067031605-0j)
s=  1 force(s,n)=  (-0.0141184192503-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0717033863469
all forces: n= 

s=  0 force(s,n)=  (-0.0717033863469-0j)
s=  1 force(s,n)=  (-0.179268806119-0j)
actual force: n=  40 MOL[i].f[n]=  0.11620489836
all forces: n= 

s=  0 force(s,n)=  (0.11620489836-0j)
s=  1 force(s,n)=  (0.103431679916-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0295849123145
all forces: n= 

s=  0 force(s,n)=  (-0.0295849123145-0j)
s=  1 force(s,n)=  (-0.0464783706236-0j)
actual force: n=  42 MOL[i].f[n]=  0.07590498076
all forces: n= 

s=  0 force(s,n)=  (0.07590498076-0j)
s=  1 force(s,n)=  (0.0968118897021-0j)
actual force: n=  43 MOL[i].f[n]=  -0.14492861347
all forces: n= 

s=  0 force(s,n)=  (-0.14492861347-0j)
s=  1 force(s,n)=  (-0.145793918207-0j)
actual force: n=  44 MOL[i].f[n]=  0.000745255895267
all forces: n= 

s=  0 force(s,n)=  (0.000745255895267-0j)
s=  1 force(s,n)=  (0.000165503616911-0j)
actual force: n=  45 MOL[i].f[n]=  0.125660293926
all forces: n= 

s=  0 force(s,n)=  (0.125660293926-0j)
s=  1 force(s,n)=  (0.153471955114-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0739214120851
all forces: n= 

s=  0 force(s,n)=  (-0.0739214120851-0j)
s=  1 force(s,n)=  (-0.0316517984228-0j)
actual force: n=  47 MOL[i].f[n]=  0.10715934342
all forces: n= 

s=  0 force(s,n)=  (0.10715934342-0j)
s=  1 force(s,n)=  (0.000703123775056-0j)
actual force: n=  48 MOL[i].f[n]=  -0.00171649253315
all forces: n= 

s=  0 force(s,n)=  (-0.00171649253315-0j)
s=  1 force(s,n)=  (-0.0383405029366-0j)
actual force: n=  49 MOL[i].f[n]=  0.0214202178604
all forces: n= 

s=  0 force(s,n)=  (0.0214202178604-0j)
s=  1 force(s,n)=  (0.00179178728082-0j)
actual force: n=  50 MOL[i].f[n]=  -0.175637310614
all forces: n= 

s=  0 force(s,n)=  (-0.175637310614-0j)
s=  1 force(s,n)=  (-0.14899966574-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0144210907042
all forces: n= 

s=  0 force(s,n)=  (-0.0144210907042-0j)
s=  1 force(s,n)=  (0.0104054910987-0j)
actual force: n=  52 MOL[i].f[n]=  0.0474784369985
all forces: n= 

s=  0 force(s,n)=  (0.0474784369985-0j)
s=  1 force(s,n)=  (0.0146761088919-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0546947152796
all forces: n= 

s=  0 force(s,n)=  (-0.0546947152796-0j)
s=  1 force(s,n)=  (0.0384297363833-0j)
actual force: n=  54 MOL[i].f[n]=  -0.128656636361
all forces: n= 

s=  0 force(s,n)=  (-0.128656636361-0j)
s=  1 force(s,n)=  (-0.151158962288-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0363880861972
all forces: n= 

s=  0 force(s,n)=  (-0.0363880861972-0j)
s=  1 force(s,n)=  (-0.00917355476333-0j)
actual force: n=  56 MOL[i].f[n]=  0.24723366647
all forces: n= 

s=  0 force(s,n)=  (0.24723366647-0j)
s=  1 force(s,n)=  (0.168394499308-0j)
actual force: n=  57 MOL[i].f[n]=  0.00876121853938
all forces: n= 

s=  0 force(s,n)=  (0.00876121853938-0j)
s=  1 force(s,n)=  (0.0135088720678-0j)
actual force: n=  58 MOL[i].f[n]=  0.0134811803677
all forces: n= 

s=  0 force(s,n)=  (0.0134811803677-0j)
s=  1 force(s,n)=  (0.00821514420502-0j)
actual force: n=  59 MOL[i].f[n]=  0.00602427857332
all forces: n= 

s=  0 force(s,n)=  (0.00602427857332-0j)
s=  1 force(s,n)=  (0.00245383585999-0j)
actual force: n=  60 MOL[i].f[n]=  0.0400656258978
all forces: n= 

s=  0 force(s,n)=  (0.0400656258978-0j)
s=  1 force(s,n)=  (0.0688682491206-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0766577039058
all forces: n= 

s=  0 force(s,n)=  (-0.0766577039058-0j)
s=  1 force(s,n)=  (-0.0561814350346-0j)
actual force: n=  62 MOL[i].f[n]=  -0.023950129706
all forces: n= 

s=  0 force(s,n)=  (-0.023950129706-0j)
s=  1 force(s,n)=  (-0.0341671620919-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0598398445365
all forces: n= 

s=  0 force(s,n)=  (-0.0598398445365-0j)
s=  1 force(s,n)=  (-0.0584960394715-0j)
actual force: n=  64 MOL[i].f[n]=  0.0294459340679
all forces: n= 

s=  0 force(s,n)=  (0.0294459340679-0j)
s=  1 force(s,n)=  (0.0317834980632-0j)
actual force: n=  65 MOL[i].f[n]=  0.0228391824518
all forces: n= 

s=  0 force(s,n)=  (0.0228391824518-0j)
s=  1 force(s,n)=  (0.0221304452873-0j)
actual force: n=  66 MOL[i].f[n]=  0.0124481203299
all forces: n= 

s=  0 force(s,n)=  (0.0124481203299-0j)
s=  1 force(s,n)=  (0.0254980585935-0j)
actual force: n=  67 MOL[i].f[n]=  0.0767250715658
all forces: n= 

s=  0 force(s,n)=  (0.0767250715658-0j)
s=  1 force(s,n)=  (0.0580424312986-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0686190182745
all forces: n= 

s=  0 force(s,n)=  (-0.0686190182745-0j)
s=  1 force(s,n)=  (-0.025593856519-0j)
actual force: n=  69 MOL[i].f[n]=  0.0561042431627
all forces: n= 

s=  0 force(s,n)=  (0.0561042431627-0j)
s=  1 force(s,n)=  (0.0541657689458-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0242086759342
all forces: n= 

s=  0 force(s,n)=  (-0.0242086759342-0j)
s=  1 force(s,n)=  (-0.0162938693439-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0176178984162
all forces: n= 

s=  0 force(s,n)=  (-0.0176178984162-0j)
s=  1 force(s,n)=  (-0.0182606377971-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0139352760369
all forces: n= 

s=  0 force(s,n)=  (-0.0139352760369-0j)
s=  1 force(s,n)=  (-0.0121682821407-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0110594344869
all forces: n= 

s=  0 force(s,n)=  (-0.0110594344869-0j)
s=  1 force(s,n)=  (-0.00698236822136-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0255365539244
all forces: n= 

s=  0 force(s,n)=  (-0.0255365539244-0j)
s=  1 force(s,n)=  (-0.0252096215991-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0205612878432
all forces: n= 

s=  0 force(s,n)=  (-0.0205612878432-0j)
s=  1 force(s,n)=  (-0.0154250063332-0j)
actual force: n=  76 MOL[i].f[n]=  0.0210242915224
all forces: n= 

s=  0 force(s,n)=  (0.0210242915224-0j)
s=  1 force(s,n)=  (0.00458332452721-0j)
actual force: n=  77 MOL[i].f[n]=  0.00382455792472
all forces: n= 

s=  0 force(s,n)=  (0.00382455792472-0j)
s=  1 force(s,n)=  (-0.00060608651816-0j)
half  4.69224048642 -9.72176480501 -0.00430975956337 -113.496253514
end  4.69224048642 -9.76486240065 -0.00430975956337 0.146664579961
Hopping probability matrix = 

     0.61186015     0.38813985
     0.20947296     0.79052704
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.69224048642 -9.76486240065 -0.00430975956337
n= 0 D(0,1,n)=  0.209861604307
n= 1 D(0,1,n)=  0.809959337291
n= 2 D(0,1,n)=  -2.05481017185
n= 3 D(0,1,n)=  1.24060058415
n= 4 D(0,1,n)=  1.06416000464
n= 5 D(0,1,n)=  -0.381031370494
n= 6 D(0,1,n)=  0.76872973524
n= 7 D(0,1,n)=  -1.13104412151
n= 8 D(0,1,n)=  -2.76244256687
n= 9 D(0,1,n)=  -1.27623525494
n= 10 D(0,1,n)=  -3.24263032495
n= 11 D(0,1,n)=  -2.82174722192
n= 12 D(0,1,n)=  -3.39061125467
n= 13 D(0,1,n)=  4.8110036559
n= 14 D(0,1,n)=  4.26447024688
n= 15 D(0,1,n)=  -3.06848876693
n= 16 D(0,1,n)=  3.23115450027
n= 17 D(0,1,n)=  3.87798644353
n= 18 D(0,1,n)=  1.04245075688
n= 19 D(0,1,n)=  0.151588445764
n= 20 D(0,1,n)=  0.232664857994
n= 21 D(0,1,n)=  -0.632901524056
n= 22 D(0,1,n)=  -0.885620147606
n= 23 D(0,1,n)=  -0.487976724265
n= 24 D(0,1,n)=  1.2252036138
n= 25 D(0,1,n)=  -0.486972880219
n= 26 D(0,1,n)=  0.146223938912
n= 27 D(0,1,n)=  -1.05055811866
n= 28 D(0,1,n)=  -3.00201786717
n= 29 D(0,1,n)=  -0.713143838313
n= 30 D(0,1,n)=  3.89687317131
n= 31 D(0,1,n)=  -1.55188659515
n= 32 D(0,1,n)=  -2.08095251681
n= 33 D(0,1,n)=  5.82188011722
n= 34 D(0,1,n)=  0.919795505764
n= 35 D(0,1,n)=  0.974490567357
n= 36 D(0,1,n)=  0.0179340911164
n= 37 D(0,1,n)=  -0.080420291829
n= 38 D(0,1,n)=  0.59329797603
n= 39 D(0,1,n)=  -5.63535216998
n= 40 D(0,1,n)=  -0.735697011042
n= 41 D(0,1,n)=  0.510983133949
n= 42 D(0,1,n)=  -0.0986018919198
n= 43 D(0,1,n)=  -0.514935367664
n= 44 D(0,1,n)=  -0.144160243446
n= 45 D(0,1,n)=  0.255155504665
n= 46 D(0,1,n)=  0.435068260099
n= 47 D(0,1,n)=  1.23540409797
n= 48 D(0,1,n)=  0.365366614976
n= 49 D(0,1,n)=  -0.475331044218
n= 50 D(0,1,n)=  -5.68898178749
n= 51 D(0,1,n)=  1.11194002955
n= 52 D(0,1,n)=  -1.61129845709
n= 53 D(0,1,n)=  -0.715243143082
n= 54 D(0,1,n)=  -0.712248314508
n= 55 D(0,1,n)=  0.619067216023
n= 56 D(0,1,n)=  7.55158809362
n= 57 D(0,1,n)=  3.25475741873
n= 58 D(0,1,n)=  0.543132048192
n= 59 D(0,1,n)=  2.99994276465
n= 60 D(0,1,n)=  -1.28026762799
n= 61 D(0,1,n)=  0.806382439417
n= 62 D(0,1,n)=  0.499497148335
n= 63 D(0,1,n)=  0.314906796175
n= 64 D(0,1,n)=  0.171170780419
n= 65 D(0,1,n)=  -0.0573544228705
n= 66 D(0,1,n)=  -3.89155935511
n= 67 D(0,1,n)=  -0.0574302035613
n= 68 D(0,1,n)=  -5.40674301222
n= 69 D(0,1,n)=  1.89702747992
n= 70 D(0,1,n)=  -0.158992244823
n= 71 D(0,1,n)=  0.413233947949
n= 72 D(0,1,n)=  -0.456012516086
n= 73 D(0,1,n)=  0.380574179427
n= 74 D(0,1,n)=  -0.0446530663031
n= 75 D(0,1,n)=  0.0701492768036
n= 76 D(0,1,n)=  -0.00877981637003
n= 77 D(0,1,n)=  0.0594568687735
v=  [-0.00027067362884113365, 0.00023974048121273487, -0.0001204487247942397, -0.00044796772028167048, -0.00043507536024367462, 0.00022463224791359731, 0.00049882572192468198, 0.00058481482542843612, 0.00041626584704134616, 0.00065855280730148886, -0.00036827122587642909, 0.00016087828539408449, -0.00040424911656920982, 8.8642588583055761e-06, 0.00019923397813692559, 0.00012051267648847507, -0.00047542416728298928, -0.000228589846232878, -0.001931126719069599, 0.0019376043737299503, -0.0042915234456509469, 0.00067369622116845464, 0.001213477132137025, -0.0005657178629541995, -0.0014288498020065448, -0.0016434343625067636, -0.00090023081859021256, 0.0025304107332857068, 0.00080225907057473696, -0.00065294899907229872, 0.0011073384151103953, -0.00093969395860556831, -0.00027720408418018574, -0.00056193417202005677, 7.7640252876250506e-05, 0.00029508018237011106, -0.0012294710922943106, -0.00012710623743889422, -0.0010842042164817564, 1.0176174062670326e-05, -0.00023099839686044506, -0.00061472311308464111, 0.0016952243622925932, -0.002228126369307843, -0.00073620386618084986, 0.00047818802812376433, 0.00020244580677811588, -5.1091970842235247e-05, 0.0010227884455521789, 0.00033429873329634998, 0.00027826696003074072, 0.00020096122056812132, -7.2265347458421965e-05, -1.2439263771071458e-05, 2.5503833359824378e-05, 0.0003576845090405611, 0.00059122271818890328, -0.0035807647524511129, 0.00078990142944070118, 0.0022183062462952986, -0.00051740158128197363, 1.0306382399762813e-05, 0.00012252381403642792, -0.0007913413477284555, -0.002200082007084444, 3.0590511222841309e-06, -0.00016543040894448455, -0.00012396469653749896, -0.00055676455763159429, -0.0013562646414729913, 0.0014304789249922924, -0.00029685500487299426, -0.0010968873392930669, 0.00094849153964734231, -8.2803184858704014e-05, -0.0012192475037911747, -0.00098843340322602737, -0.0010901965175524541]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999757
Pold_max = 1.9999910
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999990
Pold_max = 1.9999910
den_err = 1.9999504
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999868
Pold_max = 1.9999757
den_err = 1.9999557
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999996
Pold_max = 1.9999990
den_err = 1.9998922
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999902
Pold_max = 1.9999868
den_err = 1.9998929
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999915
Pold_max = 1.9999902
den_err = 1.9999959
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999818
Pold_max = 1.9999998
den_err = 0.39999901
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999055
Pold_max = 1.6007600
den_err = 0.31999454
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9516719
Pold_max = 1.5269568
den_err = 0.25598036
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5304068
Pold_max = 1.4606384
den_err = 0.19370245
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5174425
Pold_max = 1.4046884
den_err = 0.12959973
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5089304
Pold_max = 1.3501568
den_err = 0.10490620
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5032311
Pold_max = 1.3570486
den_err = 0.085219703
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4993744
Pold_max = 1.3874249
den_err = 0.068961141
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4967521
Pold_max = 1.4105862
den_err = 0.055682680
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4949691
Pold_max = 1.4283438
den_err = 0.044902756
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4937617
Pold_max = 1.4420255
den_err = 0.036181310
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4929513
Pold_max = 1.4526142
den_err = 0.029139937
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4924152
Pold_max = 1.4608437
den_err = 0.023462377
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4920682
Pold_max = 1.4672652
den_err = 0.018888266
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4918512
Pold_max = 1.4722952
den_err = 0.015205084
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4917227
Pold_max = 1.4762498
den_err = 0.012240271
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4916537
Pold_max = 1.4793701
den_err = 0.0098541672
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4916239
Pold_max = 1.4818406
den_err = 0.0079339884
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4916193
Pold_max = 1.4838032
den_err = 0.0063887827
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4916301
Pold_max = 1.4853674
den_err = 0.0051452773
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4916497
Pold_max = 1.4866178
den_err = 0.0041796388
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4916737
Pold_max = 1.4876202
den_err = 0.0035235142
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4916991
Pold_max = 1.4884261
den_err = 0.0029816833
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4917240
Pold_max = 1.4890756
den_err = 0.0025330193
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4917475
Pold_max = 1.4896003
den_err = 0.0021604173
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4917688
Pold_max = 1.4900251
den_err = 0.0018500202
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4917876
Pold_max = 1.4903695
den_err = 0.0015905927
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4918040
Pold_max = 1.4906494
den_err = 0.0013730167
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4918180
Pold_max = 1.4908770
den_err = 0.0011898841
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4918298
Pold_max = 1.4910624
den_err = 0.0010351684
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4918396
Pold_max = 1.4912135
den_err = 0.00090396035
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4918476
Pold_max = 1.4913368
den_err = 0.00079225412
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4918541
Pold_max = 1.4914373
den_err = 0.00069677566
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4918592
Pold_max = 1.4915194
den_err = 0.00061484380
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4918633
Pold_max = 1.4915863
den_err = 0.00054425838
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4918664
Pold_max = 1.4916409
den_err = 0.00048320985
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4918687
Pold_max = 1.4916854
den_err = 0.00043020637
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4918704
Pold_max = 1.4917216
den_err = 0.00038401477
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4918716
Pold_max = 1.4917510
den_err = 0.00034361293
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4918724
Pold_max = 1.4917749
den_err = 0.00030815112
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4918729
Pold_max = 1.4917942
den_err = 0.00027692073
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4918732
Pold_max = 1.4918099
den_err = 0.00024932896
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4918732
Pold_max = 1.4918225
den_err = 0.00022487814
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4918732
Pold_max = 1.4918326
den_err = 0.00020314901
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4918730
Pold_max = 1.4918407
den_err = 0.00018378710
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4918728
Pold_max = 1.4918472
den_err = 0.00016649159
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4918726
Pold_max = 1.4918524
den_err = 0.00015100623
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4918723
Pold_max = 1.4918565
den_err = 0.00013711190
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4918720
Pold_max = 1.4918597
den_err = 0.00012462050
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4918718
Pold_max = 1.4918622
den_err = 0.00011336997
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4918716
Pold_max = 1.4918642
den_err = 0.00010322014
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4918714
Pold_max = 1.4918657
den_err = 9.4049339e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4918712
Pold_max = 1.4918669
den_err = 8.5751546e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4918710
Pold_max = 1.4918678
den_err = 7.8234081e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4918709
Pold_max = 1.4918685
den_err = 7.1415641e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4918708
Pold_max = 1.4918690
den_err = 6.5224672e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4918708
Pold_max = 1.4918694
den_err = 5.9598005e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4918707
Pold_max = 1.4918697
den_err = 5.4479713e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4918707
Pold_max = 1.4918699
den_err = 4.9820144e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4918708
Pold_max = 1.4918701
den_err = 4.5575098e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4918708
Pold_max = 1.4918702
den_err = 4.1705138e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4918709
Pold_max = 1.4918703
den_err = 3.8174995e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4918710
Pold_max = 1.4918704
den_err = 3.4953062e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4918710
Pold_max = 1.4918705
den_err = 3.2065620e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4918712
Pold_max = 1.4918706
den_err = 2.9464514e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4918713
Pold_max = 1.4918707
den_err = 2.7076451e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4918714
Pold_max = 1.4918708
den_err = 2.4883531e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4918715
Pold_max = 1.4918709
den_err = 2.2869453e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4918717
Pold_max = 1.4918710
den_err = 2.1019353e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4918718
Pold_max = 1.4918711
den_err = 1.9319662e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4918720
Pold_max = 1.4918712
den_err = 1.7757981e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4918721
Pold_max = 1.4918713
den_err = 1.6322971e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4918723
Pold_max = 1.4918715
den_err = 1.5004254e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4918724
Pold_max = 1.4918716
den_err = 1.3792325e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4918725
Pold_max = 1.4918717
den_err = 1.2678474e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4918727
Pold_max = 1.4918719
den_err = 1.1654716e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4918728
Pold_max = 1.4918720
den_err = 1.0713728e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4918730
Pold_max = 1.4918721
den_err = 9.8487889e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8170000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.60525
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3390000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.87714
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Nuclear-nuclear calculations, time = 3.3380000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.238
actual force: n=  0 MOL[i].f[n]=  0.0807684822701
all forces: n= 

s=  0 force(s,n)=  (0.0807684822701-0j)
s=  1 force(s,n)=  (0.077537607115-0j)
actual force: n=  1 MOL[i].f[n]=  0.00941766480491
all forces: n= 

s=  0 force(s,n)=  (0.00941766480491-0j)
s=  1 force(s,n)=  (0.00858749602017-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0965634426367
all forces: n= 

s=  0 force(s,n)=  (-0.0965634426367-0j)
s=  1 force(s,n)=  (-0.0940926377324-0j)
actual force: n=  3 MOL[i].f[n]=  0.0220374699617
all forces: n= 

s=  0 force(s,n)=  (0.0220374699617-0j)
s=  1 force(s,n)=  (0.0224941250788-0j)
actual force: n=  4 MOL[i].f[n]=  0.0203045191622
all forces: n= 

s=  0 force(s,n)=  (0.0203045191622-0j)
s=  1 force(s,n)=  (0.0249757454972-0j)
actual force: n=  5 MOL[i].f[n]=  0.0691878489251
all forces: n= 

s=  0 force(s,n)=  (0.0691878489251-0j)
s=  1 force(s,n)=  (0.0690155284298-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0959331158569
all forces: n= 

s=  0 force(s,n)=  (-0.0959331158569-0j)
s=  1 force(s,n)=  (-0.107772031335-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0297893641149
all forces: n= 

s=  0 force(s,n)=  (-0.0297893641149-0j)
s=  1 force(s,n)=  (-0.043482643046-0j)
actual force: n=  8 MOL[i].f[n]=  0.027532075386
all forces: n= 

s=  0 force(s,n)=  (0.027532075386-0j)
s=  1 force(s,n)=  (0.0251391402783-0j)
actual force: n=  9 MOL[i].f[n]=  -0.179179604703
all forces: n= 

s=  0 force(s,n)=  (-0.179179604703-0j)
s=  1 force(s,n)=  (-0.17574565132-0j)
actual force: n=  10 MOL[i].f[n]=  0.0108554557737
all forces: n= 

s=  0 force(s,n)=  (0.0108554557737-0j)
s=  1 force(s,n)=  (0.0102464896799-0j)
actual force: n=  11 MOL[i].f[n]=  0.0929009334297
all forces: n= 

s=  0 force(s,n)=  (0.0929009334297-0j)
s=  1 force(s,n)=  (0.0900748268817-0j)
actual force: n=  12 MOL[i].f[n]=  0.128926783822
all forces: n= 

s=  0 force(s,n)=  (0.128926783822-0j)
s=  1 force(s,n)=  (0.125716868775-0j)
actual force: n=  13 MOL[i].f[n]=  0.00642687769934
all forces: n= 

s=  0 force(s,n)=  (0.00642687769934-0j)
s=  1 force(s,n)=  (0.00333619779274-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0896804353233
all forces: n= 

s=  0 force(s,n)=  (-0.0896804353233-0j)
s=  1 force(s,n)=  (-0.0885653202934-0j)
actual force: n=  15 MOL[i].f[n]=  0.144777009391
all forces: n= 

s=  0 force(s,n)=  (0.144777009391-0j)
s=  1 force(s,n)=  (0.14587710527-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0229457480107
all forces: n= 

s=  0 force(s,n)=  (-0.0229457480107-0j)
s=  1 force(s,n)=  (-0.0194723273715-0j)
actual force: n=  17 MOL[i].f[n]=  0.0106299963066
all forces: n= 

s=  0 force(s,n)=  (0.0106299963066-0j)
s=  1 force(s,n)=  (0.00772925549059-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0809353709765
all forces: n= 

s=  0 force(s,n)=  (-0.0809353709765-0j)
s=  1 force(s,n)=  (-0.0808207330736-0j)
actual force: n=  19 MOL[i].f[n]=  -0.00907496723822
all forces: n= 

s=  0 force(s,n)=  (-0.00907496723822-0j)
s=  1 force(s,n)=  (-0.00974888844007-0j)
actual force: n=  20 MOL[i].f[n]=  0.00401859782599
all forces: n= 

s=  0 force(s,n)=  (0.00401859782599-0j)
s=  1 force(s,n)=  (0.00487394679582-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0162684796719
all forces: n= 

s=  0 force(s,n)=  (-0.0162684796719-0j)
s=  1 force(s,n)=  (-0.0170423493966-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0171050228941
all forces: n= 

s=  0 force(s,n)=  (-0.0171050228941-0j)
s=  1 force(s,n)=  (-0.0175626469857-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0198640504853
all forces: n= 

s=  0 force(s,n)=  (-0.0198640504853-0j)
s=  1 force(s,n)=  (-0.0193724304952-0j)
actual force: n=  24 MOL[i].f[n]=  0.04244875575
all forces: n= 

s=  0 force(s,n)=  (0.04244875575-0j)
s=  1 force(s,n)=  (0.0426767468899-0j)
actual force: n=  25 MOL[i].f[n]=  0.0153554213611
all forces: n= 

s=  0 force(s,n)=  (0.0153554213611-0j)
s=  1 force(s,n)=  (0.0163372278946-0j)
actual force: n=  26 MOL[i].f[n]=  0.0475075160627
all forces: n= 

s=  0 force(s,n)=  (0.0475075160627-0j)
s=  1 force(s,n)=  (0.0471510547927-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0173304710105
all forces: n= 

s=  0 force(s,n)=  (-0.0173304710105-0j)
s=  1 force(s,n)=  (-0.0169155307029-0j)
actual force: n=  28 MOL[i].f[n]=  0.0104155677288
all forces: n= 

s=  0 force(s,n)=  (0.0104155677288-0j)
s=  1 force(s,n)=  (0.0101109693058-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0205307143083
all forces: n= 

s=  0 force(s,n)=  (-0.0205307143083-0j)
s=  1 force(s,n)=  (-0.0202508559737-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0810216741398
all forces: n= 

s=  0 force(s,n)=  (-0.0810216741398-0j)
s=  1 force(s,n)=  (-0.0809068177805-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00143332873361
all forces: n= 

s=  0 force(s,n)=  (-0.00143332873361-0j)
s=  1 force(s,n)=  (-0.00165160226873-0j)
actual force: n=  32 MOL[i].f[n]=  0.0285848313328
all forces: n= 

s=  0 force(s,n)=  (0.0285848313328-0j)
s=  1 force(s,n)=  (0.0286627837483-0j)
actual force: n=  33 MOL[i].f[n]=  0.0755220365258
all forces: n= 

s=  0 force(s,n)=  (0.0755220365258-0j)
s=  1 force(s,n)=  (0.137937630029-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0245838194895
all forces: n= 

s=  0 force(s,n)=  (-0.0245838194895-0j)
s=  1 force(s,n)=  (-0.0101422062993-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0411307992941
all forces: n= 

s=  0 force(s,n)=  (-0.0411307992941-0j)
s=  1 force(s,n)=  (0.0197623738853-0j)
actual force: n=  36 MOL[i].f[n]=  -0.033799700842
all forces: n= 

s=  0 force(s,n)=  (-0.033799700842-0j)
s=  1 force(s,n)=  (-0.0412860569208-0j)
actual force: n=  37 MOL[i].f[n]=  0.071362548449
all forces: n= 

s=  0 force(s,n)=  (0.071362548449-0j)
s=  1 force(s,n)=  (0.0698486880748-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0139858232239
all forces: n= 

s=  0 force(s,n)=  (-0.0139858232239-0j)
s=  1 force(s,n)=  (-0.0115306893115-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0427574318809
all forces: n= 

s=  0 force(s,n)=  (-0.0427574318809-0j)
s=  1 force(s,n)=  (-0.153077714446-0j)
actual force: n=  40 MOL[i].f[n]=  0.0662975889821
all forces: n= 

s=  0 force(s,n)=  (0.0662975889821-0j)
s=  1 force(s,n)=  (0.0543818325916-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0272351880968
all forces: n= 

s=  0 force(s,n)=  (-0.0272351880968-0j)
s=  1 force(s,n)=  (-0.0441330059943-0j)
actual force: n=  42 MOL[i].f[n]=  0.0480004714591
all forces: n= 

s=  0 force(s,n)=  (0.0480004714591-0j)
s=  1 force(s,n)=  (0.0693360381512-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0916262772377
all forces: n= 

s=  0 force(s,n)=  (-0.0916262772377-0j)
s=  1 force(s,n)=  (-0.0929706309157-0j)
actual force: n=  44 MOL[i].f[n]=  0.00929945457814
all forces: n= 

s=  0 force(s,n)=  (0.00929945457814-0j)
s=  1 force(s,n)=  (0.00853103915594-0j)
actual force: n=  45 MOL[i].f[n]=  0.13527878245
all forces: n= 

s=  0 force(s,n)=  (0.13527878245-0j)
s=  1 force(s,n)=  (0.161746432331-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0741446050053
all forces: n= 

s=  0 force(s,n)=  (-0.0741446050053-0j)
s=  1 force(s,n)=  (-0.0325853427928-0j)
actual force: n=  47 MOL[i].f[n]=  0.102027987993
all forces: n= 

s=  0 force(s,n)=  (0.102027987993-0j)
s=  1 force(s,n)=  (-0.00411813510415-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0359122020537
all forces: n= 

s=  0 force(s,n)=  (-0.0359122020537-0j)
s=  1 force(s,n)=  (-0.0680394106126-0j)
actual force: n=  49 MOL[i].f[n]=  0.0252517698727
all forces: n= 

s=  0 force(s,n)=  (0.0252517698727-0j)
s=  1 force(s,n)=  (0.00514356437747-0j)
actual force: n=  50 MOL[i].f[n]=  -0.156322193612
all forces: n= 

s=  0 force(s,n)=  (-0.156322193612-0j)
s=  1 force(s,n)=  (-0.131343041203-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0291746619797
all forces: n= 

s=  0 force(s,n)=  (-0.0291746619797-0j)
s=  1 force(s,n)=  (0.000288714747619-0j)
actual force: n=  52 MOL[i].f[n]=  0.0472144848582
all forces: n= 

s=  0 force(s,n)=  (0.0472144848582-0j)
s=  1 force(s,n)=  (0.0157575396934-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0424672824349
all forces: n= 

s=  0 force(s,n)=  (-0.0424672824349-0j)
s=  1 force(s,n)=  (0.0453099722509-0j)
actual force: n=  54 MOL[i].f[n]=  -0.131049174864
all forces: n= 

s=  0 force(s,n)=  (-0.131049174864-0j)
s=  1 force(s,n)=  (-0.156158702287-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0340431286084
all forces: n= 

s=  0 force(s,n)=  (-0.0340431286084-0j)
s=  1 force(s,n)=  (-0.00666834041377-0j)
actual force: n=  56 MOL[i].f[n]=  0.21787685814
all forces: n= 

s=  0 force(s,n)=  (0.21787685814-0j)
s=  1 force(s,n)=  (0.140655248167-0j)
actual force: n=  57 MOL[i].f[n]=  0.0132162465721
all forces: n= 

s=  0 force(s,n)=  (0.0132162465721-0j)
s=  1 force(s,n)=  (0.0176253165224-0j)
actual force: n=  58 MOL[i].f[n]=  0.0122120260082
all forces: n= 

s=  0 force(s,n)=  (0.0122120260082-0j)
s=  1 force(s,n)=  (0.00675659189254-0j)
actual force: n=  59 MOL[i].f[n]=  -0.000825762323069
all forces: n= 

s=  0 force(s,n)=  (-0.000825762323069-0j)
s=  1 force(s,n)=  (-0.00416129925656-0j)
actual force: n=  60 MOL[i].f[n]=  0.0534834289661
all forces: n= 

s=  0 force(s,n)=  (0.0534834289661-0j)
s=  1 force(s,n)=  (0.0726179374649-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0763732513736
all forces: n= 

s=  0 force(s,n)=  (-0.0763732513736-0j)
s=  1 force(s,n)=  (-0.0568974480752-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0362225795034
all forces: n= 

s=  0 force(s,n)=  (-0.0362225795034-0j)
s=  1 force(s,n)=  (-0.0432136623268-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0530383900686
all forces: n= 

s=  0 force(s,n)=  (-0.0530383900686-0j)
s=  1 force(s,n)=  (-0.0519828487868-0j)
actual force: n=  64 MOL[i].f[n]=  0.0308407852202
all forces: n= 

s=  0 force(s,n)=  (0.0308407852202-0j)
s=  1 force(s,n)=  (0.0324518574999-0j)
actual force: n=  65 MOL[i].f[n]=  0.0236725129784
all forces: n= 

s=  0 force(s,n)=  (0.0236725129784-0j)
s=  1 force(s,n)=  (0.0231394590734-0j)
actual force: n=  66 MOL[i].f[n]=  0.00523004099781
all forces: n= 

s=  0 force(s,n)=  (0.00523004099781-0j)
s=  1 force(s,n)=  (0.0244758425809-0j)
actual force: n=  67 MOL[i].f[n]=  0.0709188114859
all forces: n= 

s=  0 force(s,n)=  (0.0709188114859-0j)
s=  1 force(s,n)=  (0.0524480112949-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0506541516138
all forces: n= 

s=  0 force(s,n)=  (-0.0506541516138-0j)
s=  1 force(s,n)=  (-0.00698365046717-0j)
actual force: n=  69 MOL[i].f[n]=  0.0742831963585
all forces: n= 

s=  0 force(s,n)=  (0.0742831963585-0j)
s=  1 force(s,n)=  (0.0720764307779-0j)
actual force: n=  70 MOL[i].f[n]=  -0.027531745096
all forces: n= 

s=  0 force(s,n)=  (-0.027531745096-0j)
s=  1 force(s,n)=  (-0.0188966711612-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0162126467535
all forces: n= 

s=  0 force(s,n)=  (-0.0162126467535-0j)
s=  1 force(s,n)=  (-0.0167782451407-0j)
actual force: n=  72 MOL[i].f[n]=  -0.012209067823
all forces: n= 

s=  0 force(s,n)=  (-0.012209067823-0j)
s=  1 force(s,n)=  (-0.0103519278424-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0121904564616
all forces: n= 

s=  0 force(s,n)=  (-0.0121904564616-0j)
s=  1 force(s,n)=  (-0.0085077606557-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0218109047892
all forces: n= 

s=  0 force(s,n)=  (-0.0218109047892-0j)
s=  1 force(s,n)=  (-0.0213850632298-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0153633586542
all forces: n= 

s=  0 force(s,n)=  (-0.0153633586542-0j)
s=  1 force(s,n)=  (-0.0103070212299-0j)
actual force: n=  76 MOL[i].f[n]=  0.0239681928573
all forces: n= 

s=  0 force(s,n)=  (0.0239681928573-0j)
s=  1 force(s,n)=  (0.00820429681077-0j)
actual force: n=  77 MOL[i].f[n]=  0.000267361440295
all forces: n= 

s=  0 force(s,n)=  (0.000267361440295-0j)
s=  1 force(s,n)=  (-0.0041165924211-0j)
half  4.68328113202 -9.80795999628 0.0220374699617 -113.497022788
end  4.68328113202 -9.58758529666 0.0220374699617 0.147199348098
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.68328113202 -9.58758529666 0.0220374699617
n= 0 D(0,1,n)=  0.27797952935
n= 1 D(0,1,n)=  0.611325626408
n= 2 D(0,1,n)=  -2.15124947501
n= 3 D(0,1,n)=  0.50453800292
n= 4 D(0,1,n)=  0.382312235399
n= 5 D(0,1,n)=  0.549336993532
n= 6 D(0,1,n)=  2.05056529699
n= 7 D(0,1,n)=  0.116089268705
n= 8 D(0,1,n)=  -0.00253800394613
n= 9 D(0,1,n)=  -0.546597106771
n= 10 D(0,1,n)=  -2.97883724423
n= 11 D(0,1,n)=  -2.52905675916
n= 12 D(0,1,n)=  -3.33431569014
n= 13 D(0,1,n)=  4.52168623779
n= 14 D(0,1,n)=  4.14438931035
n= 15 D(0,1,n)=  -3.55874947829
n= 16 D(0,1,n)=  3.44077554729
n= 17 D(0,1,n)=  3.93118995872
n= 18 D(0,1,n)=  1.19531324535
n= 19 D(0,1,n)=  0.288460581908
n= 20 D(0,1,n)=  0.35062788793
n= 21 D(0,1,n)=  -0.753452740755
n= 22 D(0,1,n)=  -0.765795813775
n= 23 D(0,1,n)=  -0.544884939397
n= 24 D(0,1,n)=  1.19192544943
n= 25 D(0,1,n)=  -0.478302983669
n= 26 D(0,1,n)=  0.0130500355906
n= 27 D(0,1,n)=  -0.907431861815
n= 28 D(0,1,n)=  -3.10685531862
n= 29 D(0,1,n)=  -0.695784531751
n= 30 D(0,1,n)=  4.07707471909
n= 31 D(0,1,n)=  -1.36244865646
n= 32 D(0,1,n)=  -2.22243218044
n= 33 D(0,1,n)=  3.21668672576
n= 34 D(0,1,n)=  -2.33306310284
n= 35 D(0,1,n)=  2.79884701394
n= 36 D(0,1,n)=  0.221452135748
n= 37 D(0,1,n)=  0.964644721704
n= 38 D(0,1,n)=  -0.634890191577
n= 39 D(0,1,n)=  -5.68734771161
n= 40 D(0,1,n)=  0.985119824364
n= 41 D(0,1,n)=  -3.79808144825
n= 42 D(0,1,n)=  0.180493665014
n= 43 D(0,1,n)=  0.0855681663732
n= 44 D(0,1,n)=  0.0126357324373
n= 45 D(0,1,n)=  0.876149870431
n= 46 D(0,1,n)=  -1.16011987048
n= 47 D(0,1,n)=  2.43655907519
n= 48 D(0,1,n)=  4.85172594407
n= 49 D(0,1,n)=  -1.48635956833
n= 50 D(0,1,n)=  -5.30046017998
n= 51 D(0,1,n)=  1.69211243621
n= 52 D(0,1,n)=  -0.603428291629
n= 53 D(0,1,n)=  -2.13251428878
n= 54 D(0,1,n)=  -1.97542929303
n= 55 D(0,1,n)=  0.956243409306
n= 56 D(0,1,n)=  4.56837092253
n= 57 D(0,1,n)=  0.847021435764
n= 58 D(0,1,n)=  0.345927171534
n= 59 D(0,1,n)=  2.97575345454
n= 60 D(0,1,n)=  -2.07285913729
n= 61 D(0,1,n)=  0.943073208572
n= 62 D(0,1,n)=  0.851638278488
n= 63 D(0,1,n)=  -0.280361536854
n= 64 D(0,1,n)=  -0.109879637807
n= 65 D(0,1,n)=  -0.182245837384
n= 66 D(0,1,n)=  -3.39883582918
n= 67 D(0,1,n)=  0.443873120001
n= 68 D(0,1,n)=  -3.54795754914
n= 69 D(0,1,n)=  1.40532687322
n= 70 D(0,1,n)=  -0.0982355802871
n= 71 D(0,1,n)=  0.541208100069
n= 72 D(0,1,n)=  -0.128355461828
n= 73 D(0,1,n)=  0.41175715892
n= 74 D(0,1,n)=  0.512491769857
n= 75 D(0,1,n)=  0.0553705182305
n= 76 D(0,1,n)=  -0.0135302101585
n= 77 D(0,1,n)=  0.0559968516559
v=  [-0.00019689340770058473, 0.00024834330959831524, -0.00020865729268583781, -0.00042783697916272379, -0.00041652763132972925, 0.00028783381677384109, 0.0004111929435972322, 0.0005576029005505865, 0.000441415788619364, 0.00049487620366484594, -0.00035835500725926386, 0.00024574123217676913, -0.0002864773527082067, 1.4735069409313921e-05, 0.00011731288510454729, 0.00025276327064019123, -0.00049638460029945359, -0.00021887957984948438, -0.0028121133912312186, 0.0018388227768740613, -0.0042477807521566074, 0.00049661278293436167, 0.0010272878676056427, -0.00078193931868607302, -0.00096679238984704913, -0.0014762896221865826, -0.00038310847796415893, 0.0023417674516357737, 0.00091563318922490463, -0.0008764271330119163, 0.00022541232751450413, -0.00095529583323589683, 3.3943626967420557e-05, -0.00050277694184116335, 5.8383480480822284e-05, 0.00026286198125671963, -0.0015973829904623298, 0.00064967965130816843, -0.001236440793775981, -2.3316185995314699e-05, -0.0001790667764733681, -0.00063605673126188077, 0.0022177125538303593, -0.0032254842375962086, -0.00063497871032047032, 0.00060176220216137351, 0.00013471635093203119, 4.2108338301263411e-05, 0.00098998344371617757, 0.000357365666251287, 0.00013547009558917707, 0.00017431081248732205, -2.913596040095025e-05, -5.1232186470851794e-05, -9.4206687749467794e-05, 0.00032658686443402595, 0.00079024840646671176, -0.0034369050660673483, 0.00092283011097426561, 0.002209317770771926, -0.00046854565251414033, -5.9458892583590358e-05, 8.9435289268721755e-05, -0.0013686676044638369, -0.0018643780940706006, 0.00026073586385505368, -0.00016065288223422885, -5.9181931684332543e-05, -0.00060303600415019954, -0.00054768731405877924, 0.0011307941246598851, -0.00047333069823187119, -0.0012297838207922344, 0.00081579764400332695, -0.00032021627378665655, -0.0013864786420523258, -0.00072753809616427382, -0.0010872862712323602]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999755
Pold_max = 1.9999909
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999990
Pold_max = 1.9999909
den_err = 1.9999535
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999866
Pold_max = 1.9999755
den_err = 1.9999592
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999996
Pold_max = 1.9999990
den_err = 1.9998940
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999902
Pold_max = 1.9999866
den_err = 1.9998948
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999915
Pold_max = 1.9999902
den_err = 1.9999959
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999819
Pold_max = 1.9999998
den_err = 0.39999903
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999063
Pold_max = 1.6007794
den_err = 0.31999450
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9570649
Pold_max = 1.5194596
den_err = 0.25598050
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5313839
Pold_max = 1.4519763
den_err = 0.19480760
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5184256
Pold_max = 1.4029817
den_err = 0.13060427
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5098937
Pold_max = 1.3479970
den_err = 0.10514653
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5041876
Pold_max = 1.3607444
den_err = 0.085288521
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5003382
Pold_max = 1.3879833
den_err = 0.068986459
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4977331
Pold_max = 1.4112241
den_err = 0.055681691
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4959728
Pold_max = 1.4290469
den_err = 0.044886599
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4947910
Pold_max = 1.4427842
den_err = 0.036157175
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4940071
Pold_max = 1.4534219
den_err = 0.029112391
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4934970
Pold_max = 1.4616957
den_err = 0.023434249
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4931751
Pold_max = 1.4681580
den_err = 0.018861235
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4929817
Pold_max = 1.4732258
den_err = 0.015180082
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4928752
Pold_max = 1.4772156
den_err = 0.012217746
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4928266
Pold_max = 1.4803689
den_err = 0.0098342642
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4928157
Pold_max = 1.4828701
den_err = 0.0079166652
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4928284
Pold_max = 1.4848614
den_err = 0.0063738898
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4928552
Pold_max = 1.4864523
den_err = 0.0051831026
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4928894
Pold_max = 1.4877275
den_err = 0.0043565804
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4929269
Pold_max = 1.4887530
den_err = 0.0036754390
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4929646
Pold_max = 1.4895803
den_err = 0.0031126935
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4930010
Pold_max = 1.4902496
den_err = 0.0026464940
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4930348
Pold_max = 1.4907926
den_err = 0.0022591418
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4930657
Pold_max = 1.4912343
den_err = 0.0019362928
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4930934
Pold_max = 1.4915944
den_err = 0.0016663132
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4931179
Pold_max = 1.4918887
den_err = 0.0014397581
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4931394
Pold_max = 1.4921296
den_err = 0.0012489523
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4931581
Pold_max = 1.4923273
den_err = 0.0010876502
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4931743
Pold_max = 1.4924897
den_err = 0.00095076280
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4931882
Pold_max = 1.4926234
den_err = 0.00083413700
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4932001
Pold_max = 1.4927336
den_err = 0.00073437753
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4932103
Pold_max = 1.4928245
den_err = 0.00064870347
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4932189
Pold_max = 1.4928996
den_err = 0.00057483230
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4932263
Pold_max = 1.4929618
den_err = 0.00051088644
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4932326
Pold_max = 1.4930132
den_err = 0.00045531755
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4932379
Pold_max = 1.4930558
den_err = 0.00040684555
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4932425
Pold_max = 1.4930912
den_err = 0.00036440912
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4932464
Pold_max = 1.4931205
den_err = 0.00032712575
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4932497
Pold_max = 1.4931449
den_err = 0.00029425928
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4932526
Pold_max = 1.4931652
den_err = 0.00026519362
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4932551
Pold_max = 1.4931821
den_err = 0.00023941140
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4932573
Pold_max = 1.4931962
den_err = 0.00021647660
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4932592
Pold_max = 1.4932080
den_err = 0.00019602041
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4932609
Pold_max = 1.4932178
den_err = 0.00017772968
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4932624
Pold_max = 1.4932261
den_err = 0.00016133752
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4932638
Pold_max = 1.4932331
den_err = 0.00014661559
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4932650
Pold_max = 1.4932389
den_err = 0.00013336778
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4932661
Pold_max = 1.4932439
den_err = 0.00012142498
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4932672
Pold_max = 1.4932481
den_err = 0.00011064085
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4932681
Pold_max = 1.4932517
den_err = 0.00010088825
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4932690
Pold_max = 1.4932548
den_err = 9.2056350e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4932699
Pold_max = 1.4932575
den_err = 8.4048151e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4932707
Pold_max = 1.4932598
den_err = 7.6778508e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4932714
Pold_max = 1.4932618
den_err = 7.0172424e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4932722
Pold_max = 1.4932636
den_err = 6.4163634e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4932729
Pold_max = 1.4932652
den_err = 5.8693420e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4932735
Pold_max = 1.4932666
den_err = 5.3709604e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4932742
Pold_max = 1.4932678
den_err = 4.9165701e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4932748
Pold_max = 1.4932690
den_err = 4.5139214e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4932754
Pold_max = 1.4932700
den_err = 4.1479875e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4932759
Pold_max = 1.4932710
den_err = 3.8121838e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4932764
Pold_max = 1.4932718
den_err = 3.5039324e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4932770
Pold_max = 1.4932726
den_err = 3.2208955e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4932775
Pold_max = 1.4932734
den_err = 2.9609495e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4932779
Pold_max = 1.4932741
den_err = 2.7221619e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4932784
Pold_max = 1.4932748
den_err = 2.5027723e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4932788
Pold_max = 1.4932754
den_err = 2.3011744e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4932792
Pold_max = 1.4932760
den_err = 2.1159013e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4932796
Pold_max = 1.4932766
den_err = 1.9456124e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4932800
Pold_max = 1.4932771
den_err = 1.7890808e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4932804
Pold_max = 1.4932776
den_err = 1.6451834e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4932807
Pold_max = 1.4932781
den_err = 1.5128913e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4932811
Pold_max = 1.4932785
den_err = 1.3912614e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4932814
Pold_max = 1.4932790
den_err = 1.2794286e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4932817
Pold_max = 1.4932794
den_err = 1.1765995e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4932819
Pold_max = 1.4932798
den_err = 1.0820458e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4932822
Pold_max = 1.4932802
den_err = 9.9509890e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7550000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.6970000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.46213
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3850000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.73653
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3080000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.145
actual force: n=  0 MOL[i].f[n]=  0.0576468910918
all forces: n= 

s=  0 force(s,n)=  (0.0576468910918-0j)
s=  1 force(s,n)=  (0.0545623657761-0j)
actual force: n=  1 MOL[i].f[n]=  -0.000363989083426
all forces: n= 

s=  0 force(s,n)=  (-0.000363989083426-0j)
s=  1 force(s,n)=  (-0.0008962386057-0j)
actual force: n=  2 MOL[i].f[n]=  -0.10747494432
all forces: n= 

s=  0 force(s,n)=  (-0.10747494432-0j)
s=  1 force(s,n)=  (-0.104650370479-0j)
actual force: n=  3 MOL[i].f[n]=  0.048765730558
all forces: n= 

s=  0 force(s,n)=  (0.048765730558-0j)
s=  1 force(s,n)=  (0.0492145636512-0j)
actual force: n=  4 MOL[i].f[n]=  0.0388235703356
all forces: n= 

s=  0 force(s,n)=  (0.0388235703356-0j)
s=  1 force(s,n)=  (0.0432248570308-0j)
actual force: n=  5 MOL[i].f[n]=  0.0663373806305
all forces: n= 

s=  0 force(s,n)=  (0.0663373806305-0j)
s=  1 force(s,n)=  (0.0661846509513-0j)
actual force: n=  6 MOL[i].f[n]=  -0.125024131134
all forces: n= 

s=  0 force(s,n)=  (-0.125024131134-0j)
s=  1 force(s,n)=  (-0.136434269822-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0547785773586
all forces: n= 

s=  0 force(s,n)=  (-0.0547785773586-0j)
s=  1 force(s,n)=  (-0.0682596484467-0j)
actual force: n=  8 MOL[i].f[n]=  0.0241975026765
all forces: n= 

s=  0 force(s,n)=  (0.0241975026765-0j)
s=  1 force(s,n)=  (0.0214708122929-0j)
actual force: n=  9 MOL[i].f[n]=  -0.199584799961
all forces: n= 

s=  0 force(s,n)=  (-0.199584799961-0j)
s=  1 force(s,n)=  (-0.196303555892-0j)
actual force: n=  10 MOL[i].f[n]=  0.0109949698151
all forces: n= 

s=  0 force(s,n)=  (0.0109949698151-0j)
s=  1 force(s,n)=  (0.0102353610224-0j)
actual force: n=  11 MOL[i].f[n]=  0.101565638412
all forces: n= 

s=  0 force(s,n)=  (0.101565638412-0j)
s=  1 force(s,n)=  (0.0986397388601-0j)
actual force: n=  12 MOL[i].f[n]=  0.135108703986
all forces: n= 

s=  0 force(s,n)=  (0.135108703986-0j)
s=  1 force(s,n)=  (0.131992579955-0j)
actual force: n=  13 MOL[i].f[n]=  0.00253324216482
all forces: n= 

s=  0 force(s,n)=  (0.00253324216482-0j)
s=  1 force(s,n)=  (-0.00036821464073-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0962164318626
all forces: n= 

s=  0 force(s,n)=  (-0.0962164318626-0j)
s=  1 force(s,n)=  (-0.0950271777362-0j)
actual force: n=  15 MOL[i].f[n]=  0.145604062667
all forces: n= 

s=  0 force(s,n)=  (0.145604062667-0j)
s=  1 force(s,n)=  (0.146548358791-0j)
actual force: n=  16 MOL[i].f[n]=  -0.013108692765
all forces: n= 

s=  0 force(s,n)=  (-0.013108692765-0j)
s=  1 force(s,n)=  (-0.00992898827956-0j)
actual force: n=  17 MOL[i].f[n]=  0.0215069650546
all forces: n= 

s=  0 force(s,n)=  (0.0215069650546-0j)
s=  1 force(s,n)=  (0.0182768327556-0j)
actual force: n=  18 MOL[i].f[n]=  -0.061055939601
all forces: n= 

s=  0 force(s,n)=  (-0.061055939601-0j)
s=  1 force(s,n)=  (-0.0609339029198-0j)
actual force: n=  19 MOL[i].f[n]=  -0.00397448647844
all forces: n= 

s=  0 force(s,n)=  (-0.00397448647844-0j)
s=  1 force(s,n)=  (-0.0046174998438-0j)
actual force: n=  20 MOL[i].f[n]=  0.0104164252703
all forces: n= 

s=  0 force(s,n)=  (0.0104164252703-0j)
s=  1 force(s,n)=  (0.0111829897652-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0183652039523
all forces: n= 

s=  0 force(s,n)=  (-0.0183652039523-0j)
s=  1 force(s,n)=  (-0.0191027536329-0j)
actual force: n=  22 MOL[i].f[n]=  -0.019887960365
all forces: n= 

s=  0 force(s,n)=  (-0.019887960365-0j)
s=  1 force(s,n)=  (-0.0203261772993-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0213327019233
all forces: n= 

s=  0 force(s,n)=  (-0.0213327019233-0j)
s=  1 force(s,n)=  (-0.0208812432292-0j)
actual force: n=  24 MOL[i].f[n]=  0.059398184383
all forces: n= 

s=  0 force(s,n)=  (0.059398184383-0j)
s=  1 force(s,n)=  (0.0596470655169-0j)
actual force: n=  25 MOL[i].f[n]=  0.0250097724463
all forces: n= 

s=  0 force(s,n)=  (0.0250097724463-0j)
s=  1 force(s,n)=  (0.0259308534572-0j)
actual force: n=  26 MOL[i].f[n]=  0.0522712985978
all forces: n= 

s=  0 force(s,n)=  (0.0522712985978-0j)
s=  1 force(s,n)=  (0.0519554829353-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0205105525491
all forces: n= 

s=  0 force(s,n)=  (-0.0205105525491-0j)
s=  1 force(s,n)=  (-0.0201172070332-0j)
actual force: n=  28 MOL[i].f[n]=  0.0072461807359
all forces: n= 

s=  0 force(s,n)=  (0.0072461807359-0j)
s=  1 force(s,n)=  (0.00698830508122-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0204580784943
all forces: n= 

s=  0 force(s,n)=  (-0.0204580784943-0j)
s=  1 force(s,n)=  (-0.0202052405788-0j)
actual force: n=  30 MOL[i].f[n]=  -0.080901928559
all forces: n= 

s=  0 force(s,n)=  (-0.080901928559-0j)
s=  1 force(s,n)=  (-0.0807380972373-0j)
actual force: n=  31 MOL[i].f[n]=  -0.000688636922835
all forces: n= 

s=  0 force(s,n)=  (-0.000688636922835-0j)
s=  1 force(s,n)=  (-0.000962730084797-0j)
actual force: n=  32 MOL[i].f[n]=  0.0277699729635
all forces: n= 

s=  0 force(s,n)=  (0.0277699729635-0j)
s=  1 force(s,n)=  (0.0278818528148-0j)
actual force: n=  33 MOL[i].f[n]=  0.0777894650997
all forces: n= 

s=  0 force(s,n)=  (0.0777894650997-0j)
s=  1 force(s,n)=  (0.141771366536-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0167192304245
all forces: n= 

s=  0 force(s,n)=  (-0.0167192304245-0j)
s=  1 force(s,n)=  (-0.00162671150441-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0545274108481
all forces: n= 

s=  0 force(s,n)=  (-0.0545274108481-0j)
s=  1 force(s,n)=  (0.0083893230567-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0302038538593
all forces: n= 

s=  0 force(s,n)=  (-0.0302038538593-0j)
s=  1 force(s,n)=  (-0.0377993385184-0j)
actual force: n=  37 MOL[i].f[n]=  0.0603307627365
all forces: n= 

s=  0 force(s,n)=  (0.0603307627365-0j)
s=  1 force(s,n)=  (0.0583065985055-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0139591593627
all forces: n= 

s=  0 force(s,n)=  (-0.0139591593627-0j)
s=  1 force(s,n)=  (-0.0120663835729-0j)
actual force: n=  39 MOL[i].f[n]=  -0.00615605003261
all forces: n= 

s=  0 force(s,n)=  (-0.00615605003261-0j)
s=  1 force(s,n)=  (-0.12027624884-0j)
actual force: n=  40 MOL[i].f[n]=  0.00544191283727
all forces: n= 

s=  0 force(s,n)=  (0.00544191283727-0j)
s=  1 force(s,n)=  (-0.00515947065007-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0266174198425
all forces: n= 

s=  0 force(s,n)=  (-0.0266174198425-0j)
s=  1 force(s,n)=  (-0.0436159644328-0j)
actual force: n=  42 MOL[i].f[n]=  0.0124846267395
all forces: n= 

s=  0 force(s,n)=  (0.0124846267395-0j)
s=  1 force(s,n)=  (0.034557625827-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0257917574008
all forces: n= 

s=  0 force(s,n)=  (-0.0257917574008-0j)
s=  1 force(s,n)=  (-0.0283036179778-0j)
actual force: n=  44 MOL[i].f[n]=  0.0189884956789
all forces: n= 

s=  0 force(s,n)=  (0.0189884956789-0j)
s=  1 force(s,n)=  (0.0178650417982-0j)
actual force: n=  45 MOL[i].f[n]=  0.138153536993
all forces: n= 

s=  0 force(s,n)=  (0.138153536993-0j)
s=  1 force(s,n)=  (0.163685736076-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0743507330342
all forces: n= 

s=  0 force(s,n)=  (-0.0743507330342-0j)
s=  1 force(s,n)=  (-0.0336451233369-0j)
actual force: n=  47 MOL[i].f[n]=  0.0924719055301
all forces: n= 

s=  0 force(s,n)=  (0.0924719055301-0j)
s=  1 force(s,n)=  (-0.0126213592693-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0693588725103
all forces: n= 

s=  0 force(s,n)=  (-0.0693588725103-0j)
s=  1 force(s,n)=  (-0.0960108286549-0j)
actual force: n=  49 MOL[i].f[n]=  0.0304770927442
all forces: n= 

s=  0 force(s,n)=  (0.0304770927442-0j)
s=  1 force(s,n)=  (0.0101651248407-0j)
actual force: n=  50 MOL[i].f[n]=  -0.131877860676
all forces: n= 

s=  0 force(s,n)=  (-0.131877860676-0j)
s=  1 force(s,n)=  (-0.109194694289-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0479132324715
all forces: n= 

s=  0 force(s,n)=  (-0.0479132324715-0j)
s=  1 force(s,n)=  (-0.0129296740928-0j)
actual force: n=  52 MOL[i].f[n]=  0.047925597355
all forces: n= 

s=  0 force(s,n)=  (0.047925597355-0j)
s=  1 force(s,n)=  (0.0184791053646-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0275644539615
all forces: n= 

s=  0 force(s,n)=  (-0.0275644539615-0j)
s=  1 force(s,n)=  (0.0529290207401-0j)
actual force: n=  54 MOL[i].f[n]=  -0.119382184646
all forces: n= 

s=  0 force(s,n)=  (-0.119382184646-0j)
s=  1 force(s,n)=  (-0.147528612107-0j)
actual force: n=  55 MOL[i].f[n]=  -0.032776198389
all forces: n= 

s=  0 force(s,n)=  (-0.032776198389-0j)
s=  1 force(s,n)=  (-0.00525914042712-0j)
actual force: n=  56 MOL[i].f[n]=  0.179495095345
all forces: n= 

s=  0 force(s,n)=  (0.179495095345-0j)
s=  1 force(s,n)=  (0.105184867544-0j)
actual force: n=  57 MOL[i].f[n]=  0.0171961219377
all forces: n= 

s=  0 force(s,n)=  (0.0171961219377-0j)
s=  1 force(s,n)=  (0.0212831007837-0j)
actual force: n=  58 MOL[i].f[n]=  0.0108949715801
all forces: n= 

s=  0 force(s,n)=  (0.0108949715801-0j)
s=  1 force(s,n)=  (0.00516659903647-0j)
actual force: n=  59 MOL[i].f[n]=  -0.00729549022909
all forces: n= 

s=  0 force(s,n)=  (-0.00729549022909-0j)
s=  1 force(s,n)=  (-0.0102933538651-0j)
actual force: n=  60 MOL[i].f[n]=  0.0645091053983
all forces: n= 

s=  0 force(s,n)=  (0.0645091053983-0j)
s=  1 force(s,n)=  (0.0726565587727-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0759327064454
all forces: n= 

s=  0 force(s,n)=  (-0.0759327064454-0j)
s=  1 force(s,n)=  (-0.0576609748343-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0505055005343
all forces: n= 

s=  0 force(s,n)=  (-0.0505055005343-0j)
s=  1 force(s,n)=  (-0.0534329444946-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0392858656359
all forces: n= 

s=  0 force(s,n)=  (-0.0392858656359-0j)
s=  1 force(s,n)=  (-0.0385699220833-0j)
actual force: n=  64 MOL[i].f[n]=  0.0302589388354
all forces: n= 

s=  0 force(s,n)=  (0.0302589388354-0j)
s=  1 force(s,n)=  (0.0308735448469-0j)
actual force: n=  65 MOL[i].f[n]=  0.0244389957863
all forces: n= 

s=  0 force(s,n)=  (0.0244389957863-0j)
s=  1 force(s,n)=  (0.0240675851351-0j)
actual force: n=  66 MOL[i].f[n]=  -0.00169593563078
all forces: n= 

s=  0 force(s,n)=  (-0.00169593563078-0j)
s=  1 force(s,n)=  (0.0236993521689-0j)
actual force: n=  67 MOL[i].f[n]=  0.0636406763963
all forces: n= 

s=  0 force(s,n)=  (0.0636406763963-0j)
s=  1 force(s,n)=  (0.0452137586899-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0285320163539
all forces: n= 

s=  0 force(s,n)=  (-0.0285320163539-0j)
s=  1 force(s,n)=  (0.0151846703466-0j)
actual force: n=  69 MOL[i].f[n]=  0.081469312162
all forces: n= 

s=  0 force(s,n)=  (0.081469312162-0j)
s=  1 force(s,n)=  (0.079185082614-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0294008251652
all forces: n= 

s=  0 force(s,n)=  (-0.0294008251652-0j)
s=  1 force(s,n)=  (-0.0203330237735-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0146313112992
all forces: n= 

s=  0 force(s,n)=  (-0.0146313112992-0j)
s=  1 force(s,n)=  (-0.0150468094701-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00931436024379
all forces: n= 

s=  0 force(s,n)=  (-0.00931436024379-0j)
s=  1 force(s,n)=  (-0.00742144091205-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0129095195016
all forces: n= 

s=  0 force(s,n)=  (-0.0129095195016-0j)
s=  1 force(s,n)=  (-0.00974618943252-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0148826800484
all forces: n= 

s=  0 force(s,n)=  (-0.0148826800484-0j)
s=  1 force(s,n)=  (-0.0143638491887-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0093728302281
all forces: n= 

s=  0 force(s,n)=  (-0.0093728302281-0j)
s=  1 force(s,n)=  (-0.00463790472276-0j)
actual force: n=  76 MOL[i].f[n]=  0.0271056253516
all forces: n= 

s=  0 force(s,n)=  (0.0271056253516-0j)
s=  1 force(s,n)=  (0.0125096412614-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00358421618857
all forces: n= 

s=  0 force(s,n)=  (-0.00358421618857-0j)
s=  1 force(s,n)=  (-0.00781347839054-0j)
half  4.67472439244 -9.36721059705 0.048765730558 -113.502037349
end  4.67472439244 -8.87955329147 0.048765730558 0.151995129511
Hopping probability matrix = 

     0.65382573     0.34617427
     0.51042944     0.48957056
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.67472439244 -7.86966462008 0.048765730558
n= 0 D(0,1,n)=  -0.642481609283
n= 1 D(0,1,n)=  1.66938582059
n= 2 D(0,1,n)=  3.03807418432
n= 3 D(0,1,n)=  1.54664992181
n= 4 D(0,1,n)=  0.431777848427
n= 5 D(0,1,n)=  -0.670392390407
n= 6 D(0,1,n)=  1.05631017487
n= 7 D(0,1,n)=  -0.640239073554
n= 8 D(0,1,n)=  -1.98054121642
n= 9 D(0,1,n)=  -0.796029955366
n= 10 D(0,1,n)=  -3.43770576812
n= 11 D(0,1,n)=  -3.2088293527
n= 12 D(0,1,n)=  -3.30261357699
n= 13 D(0,1,n)=  3.83342418786
n= 14 D(0,1,n)=  3.94593953417
n= 15 D(0,1,n)=  -3.35624905198
n= 16 D(0,1,n)=  3.22862631891
n= 17 D(0,1,n)=  0.280903357422
n= 18 D(0,1,n)=  0.969537234227
n= 19 D(0,1,n)=  0.352135805466
n= 20 D(0,1,n)=  -0.0807995318154
n= 21 D(0,1,n)=  -0.626349436372
n= 22 D(0,1,n)=  -0.986319475122
n= 23 D(0,1,n)=  -0.81751719823
n= 24 D(0,1,n)=  1.02051358494
n= 25 D(0,1,n)=  -0.492269042892
n= 26 D(0,1,n)=  -0.0696043797097
n= 27 D(0,1,n)=  -0.771974794068
n= 28 D(0,1,n)=  -3.21408687323
n= 29 D(0,1,n)=  -0.743900356428
n= 30 D(0,1,n)=  4.12773599182
n= 31 D(0,1,n)=  -0.81874441112
n= 32 D(0,1,n)=  -1.99591842164
n= 33 D(0,1,n)=  3.79764047002
n= 34 D(0,1,n)=  -0.427806374347
n= 35 D(0,1,n)=  2.19323567077
n= 36 D(0,1,n)=  -0.217030966301
n= 37 D(0,1,n)=  0.35080371631
n= 38 D(0,1,n)=  -0.336485186026
n= 39 D(0,1,n)=  -3.94606855084
n= 40 D(0,1,n)=  1.02711434113
n= 41 D(0,1,n)=  -0.0906018624287
n= 42 D(0,1,n)=  0.0446812565607
n= 43 D(0,1,n)=  -0.133132641771
n= 44 D(0,1,n)=  -0.0399143874401
n= 45 D(0,1,n)=  0.125232787312
n= 46 D(0,1,n)=  -1.38539878457
n= 47 D(0,1,n)=  -0.408038382398
n= 48 D(0,1,n)=  -1.72734616992
n= 49 D(0,1,n)=  2.66880865829
n= 50 D(0,1,n)=  9.87026769768
n= 51 D(0,1,n)=  1.87132846181
n= 52 D(0,1,n)=  0.712741785124
n= 53 D(0,1,n)=  -1.20604139892
n= 54 D(0,1,n)=  0.959162896931
n= 55 D(0,1,n)=  0.688618530826
n= 56 D(0,1,n)=  2.87800166087
n= 57 D(0,1,n)=  0.0969473911026
n= 58 D(0,1,n)=  -2.80181045237
n= 59 D(0,1,n)=  -8.259800532
n= 60 D(0,1,n)=  -1.513424017
n= 61 D(0,1,n)=  -0.350647955085
n= 62 D(0,1,n)=  1.9106355608
n= 63 D(0,1,n)=  0.132756131245
n= 64 D(0,1,n)=  0.0112915218277
n= 65 D(0,1,n)=  -0.0151329073768
n= 66 D(0,1,n)=  0.0509824833465
n= 67 D(0,1,n)=  -0.483137907404
n= 68 D(0,1,n)=  -5.07074070805
n= 69 D(0,1,n)=  1.19093295276
n= 70 D(0,1,n)=  -0.015023219958
n= 71 D(0,1,n)=  0.187998925565
n= 72 D(0,1,n)=  -0.0607712467786
n= 73 D(0,1,n)=  0.278271601534
n= 74 D(0,1,n)=  0.604015500686
n= 75 D(0,1,n)=  -0.0300723638624
n= 76 D(0,1,n)=  -0.0666781567475
n= 77 D(0,1,n)=  0.0851861197079
v=  [-0.00016339489728039883, 0.00029779669863904502, -0.00021622916859989015, -0.00033716501586785526, -0.00036818630210266049, 0.00032843851732381076, 0.00032848837313449194, 0.00048847011238945513, 0.00040445423826582222, 0.00028882000370182071, -0.00045083361580173375, 0.00024282267783781665, -0.00026155197417451482, 0.00013137286126730209, 0.00014710056620972822, 0.0002856763629879695, -0.0004120721812187622, -0.00019085609744711658, -0.0031321653939133231, 0.0019206992278479698, -0.0041631111408119556, 7.4119699239494268e-05, 0.00046029643130493736, -0.0013046693596558199, 4.2421961635016997e-05, -0.0013789949875064043, 0.00016113253424828567, 0.0018441710263508793, -0.00014768618199145981, -0.0013634755230192187, 0.00081166894322095456, -0.0012537500271026115, -0.00037307074522508366, -0.0003447256692140545, 3.4346734292152174e-05, 0.00027623819383164658, -0.0020032804605518446, 0.0014310494526406769, -0.0015079643405401168, -0.0001290520135571171, -0.00014853743372720432, -0.00065922342732020007, 0.0023694869518219729, -0.0035535406925298035, -0.00044247215569693876, 0.00073169720264418389, 2.5482026617743194e-05, 0.00011441049983081341, 0.00087511121931658641, 0.00046479736360174591, 0.00030936235021718889, 0.00018635153015160978, 3.5899021503751243e-05, -0.0001123793273052514, -0.0001746546761000787, 0.00031718311706130375, 0.0010400434882242024, -0.0032152718537867375, 4.5739304237623277e-05, -0.00080539087769146477, -0.00045475266793127274, -0.00013927906973335174, 0.00010028027813294492, -0.0017491190256115887, -0.0015309949322697962, 0.00052137808852412929, -0.00016068163766274325, -1.5456143693965905e-05, -0.00078032343705824396, 0.0007623348373169915, 0.00080542544611700935, -0.00056578401541859419, -0.0013527675880373581, 0.00077416646636371312, -0.00026756536847145999, -0.0014991893541991487, -0.00045618714546444722, -0.0010960279833916273]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999750
Pold_max = 1.9999805
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999990
Pold_max = 1.9999805
den_err = 1.9999425
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999864
Pold_max = 1.9999750
den_err = 1.9999591
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999996
Pold_max = 1.9999990
den_err = 1.9998945
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999902
Pold_max = 1.9999864
den_err = 1.9998954
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999914
Pold_max = 1.9999902
den_err = 1.9999959
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999819
Pold_max = 1.9999998
den_err = 0.39999903
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999093
Pold_max = 1.6008055
den_err = 0.31999445
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9611966
Pold_max = 1.5156982
den_err = 0.25598035
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5331465
Pold_max = 1.4470197
den_err = 0.19567963
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5197086
Pold_max = 1.4011559
den_err = 0.13121377
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5109231
Pold_max = 1.3456902
den_err = 0.10560421
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5050823
Pold_max = 1.3620865
den_err = 0.085202524
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5011681
Pold_max = 1.3882065
den_err = 0.068891155
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4985398
Pold_max = 1.4115816
den_err = 0.055583944
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4967806
Pold_max = 1.4294989
den_err = 0.044791957
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4956136
Pold_max = 1.4433071
den_err = 0.036069178
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4948516
Pold_max = 1.4540018
den_err = 0.029032911
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4943668
Pold_max = 1.4623241
den_err = 0.023363982
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4940712
Pold_max = 1.4688296
den_err = 0.018800119
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4939037
Pold_max = 1.4739371
den_err = 0.015127607
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4938218
Pold_max = 1.4779639
den_err = 0.012173161
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4937963
Pold_max = 1.4811519
den_err = 0.0097967189
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4938067
Pold_max = 1.4836858
den_err = 0.0078852938
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4938390
Pold_max = 1.4857079
den_err = 0.0063966606
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4938836
Pold_max = 1.4873277
den_err = 0.0053584109
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4939341
Pold_max = 1.4886299
den_err = 0.0045046474
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4939863
Pold_max = 1.4896807
den_err = 0.0038009938
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4940376
Pold_max = 1.4905314
den_err = 0.0032196069
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4940861
Pold_max = 1.4912224
den_err = 0.0027379342
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4941311
Pold_max = 1.4917854
den_err = 0.0023377033
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4941721
Pold_max = 1.4922455
den_err = 0.0020041019
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4942090
Pold_max = 1.4926227
den_err = 0.0017251145
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4942419
Pold_max = 1.4929325
den_err = 0.0014909856
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4942711
Pold_max = 1.4931878
den_err = 0.0012937862
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4942968
Pold_max = 1.4933987
den_err = 0.0011270642
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4943194
Pold_max = 1.4935732
den_err = 0.00098556223
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4943391
Pold_max = 1.4937179
den_err = 0.00086498954
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4943564
Pold_max = 1.4938382
den_err = 0.00076183854
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4943715
Pold_max = 1.4939384
den_err = 0.00067323638
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4943847
Pold_max = 1.4940220
den_err = 0.00059682523
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4943962
Pold_max = 1.4940919
den_err = 0.00053066567
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4944062
Pold_max = 1.4941504
den_err = 0.00047315852
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4944150
Pold_max = 1.4941996
den_err = 0.00042298178
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4944228
Pold_max = 1.4942409
den_err = 0.00037903948
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4944296
Pold_max = 1.4942757
den_err = 0.00034042037
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4944357
Pold_max = 1.4943052
den_err = 0.00030636443
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4944410
Pold_max = 1.4943300
den_err = 0.00027623563
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4944458
Pold_max = 1.4943512
den_err = 0.00024949991
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4944501
Pold_max = 1.4943691
den_err = 0.00022570721
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4944539
Pold_max = 1.4943845
den_err = 0.00020447686
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4944574
Pold_max = 1.4943976
den_err = 0.00018548567
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4944605
Pold_max = 1.4944089
den_err = 0.00016845820
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4944634
Pold_max = 1.4944186
den_err = 0.00015315877
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4944660
Pold_max = 1.4944269
den_err = 0.00013938495
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4944684
Pold_max = 1.4944342
den_err = 0.00012696221
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4944706
Pold_max = 1.4944406
den_err = 0.00011573946
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4944726
Pold_max = 1.4944461
den_err = 0.00010558545
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4944745
Pold_max = 1.4944510
den_err = 9.6385710e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4944762
Pold_max = 1.4944553
den_err = 8.8040074e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4944779
Pold_max = 1.4944592
den_err = 8.0460575e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4944794
Pold_max = 1.4944626
den_err = 7.3569713e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4944808
Pold_max = 1.4944656
den_err = 6.7298995e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4944822
Pold_max = 1.4944684
den_err = 6.1653351e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4944834
Pold_max = 1.4944709
den_err = 5.6630886e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4944846
Pold_max = 1.4944731
den_err = 5.2027694e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4944857
Pold_max = 1.4944752
den_err = 4.7806750e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4944868
Pold_max = 1.4944771
den_err = 4.3934695e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4944878
Pold_max = 1.4944788
den_err = 4.0381394e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4944887
Pold_max = 1.4944804
den_err = 3.7119573e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4944896
Pold_max = 1.4944819
den_err = 3.4124493e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4944904
Pold_max = 1.4944832
den_err = 3.1373680e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4944912
Pold_max = 1.4944845
den_err = 2.8846685e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4944919
Pold_max = 1.4944857
den_err = 2.6524877e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4944926
Pold_max = 1.4944868
den_err = 2.4391259e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4944933
Pold_max = 1.4944878
den_err = 2.2430311e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4944939
Pold_max = 1.4944888
den_err = 2.0627845e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4944945
Pold_max = 1.4944897
den_err = 1.8970884e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4944951
Pold_max = 1.4944905
den_err = 1.7447546e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4944956
Pold_max = 1.4944913
den_err = 1.6046949e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4944961
Pold_max = 1.4944921
den_err = 1.4759117e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4944966
Pold_max = 1.4944928
den_err = 1.3574903e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4944970
Pold_max = 1.4944934
den_err = 1.2485916e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4944974
Pold_max = 1.4944941
den_err = 1.1484456e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4944978
Pold_max = 1.4944946
den_err = 1.0563453e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4944982
Pold_max = 1.4944952
den_err = 9.7164159e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8330000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Derivative couplings computations for all atoms, time = 3.7290000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.26853
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3690000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.54508
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.254
actual force: n=  0 MOL[i].f[n]=  0.0315270013778
all forces: n= 

s=  0 force(s,n)=  (0.0315270013778-0j)
s=  1 force(s,n)=  (0.0285528625643-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0118037493275
all forces: n= 

s=  0 force(s,n)=  (-0.0118037493275-0j)
s=  1 force(s,n)=  (-0.0119635724143-0j)
actual force: n=  2 MOL[i].f[n]=  -0.116070252266
all forces: n= 

s=  0 force(s,n)=  (-0.116070252266-0j)
s=  1 force(s,n)=  (-0.112615841304-0j)
actual force: n=  3 MOL[i].f[n]=  0.0692264047014
all forces: n= 

s=  0 force(s,n)=  (0.0692264047014-0j)
s=  1 force(s,n)=  (0.069899316821-0j)
actual force: n=  4 MOL[i].f[n]=  0.0486388259238
all forces: n= 

s=  0 force(s,n)=  (0.0486388259238-0j)
s=  1 force(s,n)=  (0.052885847425-0j)
actual force: n=  5 MOL[i].f[n]=  0.0547303321112
all forces: n= 

s=  0 force(s,n)=  (0.0547303321112-0j)
s=  1 force(s,n)=  (0.0545970581492-0j)
actual force: n=  6 MOL[i].f[n]=  -0.149265269298
all forces: n= 

s=  0 force(s,n)=  (-0.149265269298-0j)
s=  1 force(s,n)=  (-0.160704597589-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0775426131618
all forces: n= 

s=  0 force(s,n)=  (-0.0775426131618-0j)
s=  1 force(s,n)=  (-0.0909416286595-0j)
actual force: n=  8 MOL[i].f[n]=  0.0198579473559
all forces: n= 

s=  0 force(s,n)=  (0.0198579473559-0j)
s=  1 force(s,n)=  (0.0170213944336-0j)
actual force: n=  9 MOL[i].f[n]=  -0.207916328266
all forces: n= 

s=  0 force(s,n)=  (-0.207916328266-0j)
s=  1 force(s,n)=  (-0.204779926499-0j)
actual force: n=  10 MOL[i].f[n]=  0.0155217013226
all forces: n= 

s=  0 force(s,n)=  (0.0155217013226-0j)
s=  1 force(s,n)=  (0.0144234282841-0j)
actual force: n=  11 MOL[i].f[n]=  0.111846625779
all forces: n= 

s=  0 force(s,n)=  (0.111846625779-0j)
s=  1 force(s,n)=  (0.108622166868-0j)
actual force: n=  12 MOL[i].f[n]=  0.142272384743
all forces: n= 

s=  0 force(s,n)=  (0.142272384743-0j)
s=  1 force(s,n)=  (0.139098461403-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0156890505119
all forces: n= 

s=  0 force(s,n)=  (-0.0156890505119-0j)
s=  1 force(s,n)=  (-0.0184878153714-0j)
actual force: n=  14 MOL[i].f[n]=  -0.11113990984
all forces: n= 

s=  0 force(s,n)=  (-0.11113990984-0j)
s=  1 force(s,n)=  (-0.109808311351-0j)
actual force: n=  15 MOL[i].f[n]=  0.150836205484
all forces: n= 

s=  0 force(s,n)=  (0.150836205484-0j)
s=  1 force(s,n)=  (0.151662294155-0j)
actual force: n=  16 MOL[i].f[n]=  -0.00620884028606
all forces: n= 

s=  0 force(s,n)=  (-0.00620884028606-0j)
s=  1 force(s,n)=  (-0.00323063262448-0j)
actual force: n=  17 MOL[i].f[n]=  0.0269091580825
all forces: n= 

s=  0 force(s,n)=  (0.0269091580825-0j)
s=  1 force(s,n)=  (0.0230792965683-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0376425820576
all forces: n= 

s=  0 force(s,n)=  (-0.0376425820576-0j)
s=  1 force(s,n)=  (-0.0375229026421-0j)
actual force: n=  19 MOL[i].f[n]=  0.00309248048298
all forces: n= 

s=  0 force(s,n)=  (0.00309248048298-0j)
s=  1 force(s,n)=  (0.00249403864622-0j)
actual force: n=  20 MOL[i].f[n]=  0.0151663789701
all forces: n= 

s=  0 force(s,n)=  (0.0151663789701-0j)
s=  1 force(s,n)=  (0.0158534960583-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0168787118374
all forces: n= 

s=  0 force(s,n)=  (-0.0168787118374-0j)
s=  1 force(s,n)=  (-0.0175805135008-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0154044782207
all forces: n= 

s=  0 force(s,n)=  (-0.0154044782207-0j)
s=  1 force(s,n)=  (-0.0158138366426-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0140172440089
all forces: n= 

s=  0 force(s,n)=  (-0.0140172440089-0j)
s=  1 force(s,n)=  (-0.0136103231136-0j)
actual force: n=  24 MOL[i].f[n]=  0.0644416745368
all forces: n= 

s=  0 force(s,n)=  (0.0644416745368-0j)
s=  1 force(s,n)=  (0.0646930448768-0j)
actual force: n=  25 MOL[i].f[n]=  0.0290260769835
all forces: n= 

s=  0 force(s,n)=  (0.0290260769835-0j)
s=  1 force(s,n)=  (0.0298881454829-0j)
actual force: n=  26 MOL[i].f[n]=  0.0540938671969
all forces: n= 

s=  0 force(s,n)=  (0.0540938671969-0j)
s=  1 force(s,n)=  (0.0538179428092-0j)
actual force: n=  27 MOL[i].f[n]=  -0.024313590817
all forces: n= 

s=  0 force(s,n)=  (-0.024313590817-0j)
s=  1 force(s,n)=  (-0.0239517835632-0j)
actual force: n=  28 MOL[i].f[n]=  0.0205104024876
all forces: n= 

s=  0 force(s,n)=  (0.0205104024876-0j)
s=  1 force(s,n)=  (0.0202897270487-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0105005461937
all forces: n= 

s=  0 force(s,n)=  (-0.0105005461937-0j)
s=  1 force(s,n)=  (-0.0102669465603-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0866061146203
all forces: n= 

s=  0 force(s,n)=  (-0.0866061146203-0j)
s=  1 force(s,n)=  (-0.0863454420933-0j)
actual force: n=  31 MOL[i].f[n]=  0.00123959989468
all forces: n= 

s=  0 force(s,n)=  (0.00123959989468-0j)
s=  1 force(s,n)=  (0.000879633557108-0j)
actual force: n=  32 MOL[i].f[n]=  0.0312876449311
all forces: n= 

s=  0 force(s,n)=  (0.0312876449311-0j)
s=  1 force(s,n)=  (0.0314476728143-0j)
actual force: n=  33 MOL[i].f[n]=  0.071575079329
all forces: n= 

s=  0 force(s,n)=  (0.071575079329-0j)
s=  1 force(s,n)=  (0.137677836094-0j)
actual force: n=  34 MOL[i].f[n]=  0.00610795240793
all forces: n= 

s=  0 force(s,n)=  (0.00610795240793-0j)
s=  1 force(s,n)=  (0.0223168569093-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0672360379693
all forces: n= 

s=  0 force(s,n)=  (-0.0672360379693-0j)
s=  1 force(s,n)=  (-0.00167340661998-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0213753733627
all forces: n= 

s=  0 force(s,n)=  (-0.0213753733627-0j)
s=  1 force(s,n)=  (-0.0291058230559-0j)
actual force: n=  37 MOL[i].f[n]=  0.0335857078043
all forces: n= 

s=  0 force(s,n)=  (0.0335857078043-0j)
s=  1 force(s,n)=  (0.0309284004174-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0161237673455
all forces: n= 

s=  0 force(s,n)=  (-0.0161237673455-0j)
s=  1 force(s,n)=  (-0.0148932758946-0j)
actual force: n=  39 MOL[i].f[n]=  0.0307831425558
all forces: n= 

s=  0 force(s,n)=  (0.0307831425558-0j)
s=  1 force(s,n)=  (-0.0878351289297-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0485413857547
all forces: n= 

s=  0 force(s,n)=  (-0.0485413857547-0j)
s=  1 force(s,n)=  (-0.0578745931928-0j)
actual force: n=  41 MOL[i].f[n]=  -0.02178168697
all forces: n= 

s=  0 force(s,n)=  (-0.02178168697-0j)
s=  1 force(s,n)=  (-0.0397493174061-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0203322291799
all forces: n= 

s=  0 force(s,n)=  (-0.0203322291799-0j)
s=  1 force(s,n)=  (0.00276452984071-0j)
actual force: n=  43 MOL[i].f[n]=  0.0333165210009
all forces: n= 

s=  0 force(s,n)=  (0.0333165210009-0j)
s=  1 force(s,n)=  (0.0289759765879-0j)
actual force: n=  44 MOL[i].f[n]=  0.0261488408329
all forces: n= 

s=  0 force(s,n)=  (0.0261488408329-0j)
s=  1 force(s,n)=  (0.0245682044048-0j)
actual force: n=  45 MOL[i].f[n]=  0.132388005442
all forces: n= 

s=  0 force(s,n)=  (0.132388005442-0j)
s=  1 force(s,n)=  (0.157101905612-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0739475228203
all forces: n= 

s=  0 force(s,n)=  (-0.0739475228203-0j)
s=  1 force(s,n)=  (-0.0341134494305-0j)
actual force: n=  47 MOL[i].f[n]=  0.0794011060091
all forces: n= 

s=  0 force(s,n)=  (0.0794011060091-0j)
s=  1 force(s,n)=  (-0.0233050203016-0j)
actual force: n=  48 MOL[i].f[n]=  -0.10926403753
all forces: n= 

s=  0 force(s,n)=  (-0.10926403753-0j)
s=  1 force(s,n)=  (-0.128985117263-0j)
actual force: n=  49 MOL[i].f[n]=  0.0295930085911
all forces: n= 

s=  0 force(s,n)=  (0.0295930085911-0j)
s=  1 force(s,n)=  (0.00980047235192-0j)
actual force: n=  50 MOL[i].f[n]=  -0.139874579989
all forces: n= 

s=  0 force(s,n)=  (-0.139874579989-0j)
s=  1 force(s,n)=  (-0.118925338868-0j)
actual force: n=  51 MOL[i].f[n]=  -0.071149205606
all forces: n= 

s=  0 force(s,n)=  (-0.071149205606-0j)
s=  1 force(s,n)=  (-0.030012465995-0j)
actual force: n=  52 MOL[i].f[n]=  0.0495734073956
all forces: n= 

s=  0 force(s,n)=  (0.0495734073956-0j)
s=  1 force(s,n)=  (0.0228332056181-0j)
actual force: n=  53 MOL[i].f[n]=  -0.00902635135692
all forces: n= 

s=  0 force(s,n)=  (-0.00902635135692-0j)
s=  1 force(s,n)=  (0.0616967791789-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0977744505091
all forces: n= 

s=  0 force(s,n)=  (-0.0977744505091-0j)
s=  1 force(s,n)=  (-0.12917295114-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0315893727263
all forces: n= 

s=  0 force(s,n)=  (-0.0315893727263-0j)
s=  1 force(s,n)=  (-0.00382503810749-0j)
actual force: n=  56 MOL[i].f[n]=  0.129469794965
all forces: n= 

s=  0 force(s,n)=  (0.129469794965-0j)
s=  1 force(s,n)=  (0.0604355841747-0j)
actual force: n=  57 MOL[i].f[n]=  0.0351243106597
all forces: n= 

s=  0 force(s,n)=  (0.0351243106597-0j)
s=  1 force(s,n)=  (0.0391974224822-0j)
actual force: n=  58 MOL[i].f[n]=  0.0160311352571
all forces: n= 

s=  0 force(s,n)=  (0.0160311352571-0j)
s=  1 force(s,n)=  (0.00970666587611-0j)
actual force: n=  59 MOL[i].f[n]=  0.0233147854397
all forces: n= 

s=  0 force(s,n)=  (0.0233147854397-0j)
s=  1 force(s,n)=  (0.0202248400508-0j)
actual force: n=  60 MOL[i].f[n]=  0.0749395545959
all forces: n= 

s=  0 force(s,n)=  (0.0749395545959-0j)
s=  1 force(s,n)=  (0.0711832142788-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0752957368111
all forces: n= 

s=  0 force(s,n)=  (-0.0752957368111-0j)
s=  1 force(s,n)=  (-0.0585228936154-0j)
actual force: n=  62 MOL[i].f[n]=  -0.065191165785
all forces: n= 

s=  0 force(s,n)=  (-0.065191165785-0j)
s=  1 force(s,n)=  (-0.0632697185477-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0196857063642
all forces: n= 

s=  0 force(s,n)=  (-0.0196857063642-0j)
s=  1 force(s,n)=  (-0.0192909214429-0j)
actual force: n=  64 MOL[i].f[n]=  0.0276030076761
all forces: n= 

s=  0 force(s,n)=  (0.0276030076761-0j)
s=  1 force(s,n)=  (0.0270941703578-0j)
actual force: n=  65 MOL[i].f[n]=  0.0251744681539
all forces: n= 

s=  0 force(s,n)=  (0.0251744681539-0j)
s=  1 force(s,n)=  (0.0248401922109-0j)
actual force: n=  66 MOL[i].f[n]=  -0.00543213471249
all forces: n= 

s=  0 force(s,n)=  (-0.00543213471249-0j)
s=  1 force(s,n)=  (0.0251109531453-0j)
actual force: n=  67 MOL[i].f[n]=  0.0543329217069
all forces: n= 

s=  0 force(s,n)=  (0.0543329217069-0j)
s=  1 force(s,n)=  (0.0355350803992-0j)
actual force: n=  68 MOL[i].f[n]=  0.00320005897745
all forces: n= 

s=  0 force(s,n)=  (0.00320005897745-0j)
s=  1 force(s,n)=  (0.0450973486323-0j)
actual force: n=  69 MOL[i].f[n]=  0.07350044203
all forces: n= 

s=  0 force(s,n)=  (0.07350044203-0j)
s=  1 force(s,n)=  (0.0713694512462-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0291193650598
all forces: n= 

s=  0 force(s,n)=  (-0.0291193650598-0j)
s=  1 force(s,n)=  (-0.0199086105652-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0133606760505
all forces: n= 

s=  0 force(s,n)=  (-0.0133606760505-0j)
s=  1 force(s,n)=  (-0.0135223150053-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00638639182393
all forces: n= 

s=  0 force(s,n)=  (-0.00638639182393-0j)
s=  1 force(s,n)=  (-0.00456055116152-0j)
actual force: n=  73 MOL[i].f[n]=  -0.013499567911
all forces: n= 

s=  0 force(s,n)=  (-0.013499567911-0j)
s=  1 force(s,n)=  (-0.010848206357-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00812791327451
all forces: n= 

s=  0 force(s,n)=  (-0.00812791327451-0j)
s=  1 force(s,n)=  (-0.007555955798-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00259207947168
all forces: n= 

s=  0 force(s,n)=  (-0.00259207947168-0j)
s=  1 force(s,n)=  (0.00153683235551-0j)
actual force: n=  76 MOL[i].f[n]=  0.0304689336561
all forces: n= 

s=  0 force(s,n)=  (0.0304689336561-0j)
s=  1 force(s,n)=  (0.0174786280188-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00815087775451
all forces: n= 

s=  0 force(s,n)=  (-0.00815087775451-0j)
s=  1 force(s,n)=  (-0.0121062055827-0j)
half  4.66798109212 -7.38200731449 0.0692264047014 -113.50343355
end  4.66798109212 -6.68974326748 0.0692264047014 0.153462156067
Hopping probability matrix = 

     0.74423591     0.25576409
    0.088599700     0.91140030
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.66798109212 -6.68974326748 0.0692264047014
n= 0 D(0,1,n)=  0.808818666409
n= 1 D(0,1,n)=  -0.374177080593
n= 2 D(0,1,n)=  -2.31693152352
n= 3 D(0,1,n)=  0.554196464763
n= 4 D(0,1,n)=  -1.03514815129
n= 5 D(0,1,n)=  -1.08238095974
n= 6 D(0,1,n)=  0.600276594272
n= 7 D(0,1,n)=  -0.456539444341
n= 8 D(0,1,n)=  -1.75348243766
n= 9 D(0,1,n)=  1.23582279614
n= 10 D(0,1,n)=  -2.0759975537
n= 11 D(0,1,n)=  -2.3361493752
n= 12 D(0,1,n)=  -1.03372473587
n= 13 D(0,1,n)=  4.75922146425
n= 14 D(0,1,n)=  3.99114146821
n= 15 D(0,1,n)=  -0.451105568334
n= 16 D(0,1,n)=  3.5906945529
n= 17 D(0,1,n)=  4.16485792918
n= 18 D(0,1,n)=  -1.53145300728
n= 19 D(0,1,n)=  -0.887584069654
n= 20 D(0,1,n)=  0.363998854457
n= 21 D(0,1,n)=  0.318199170429
n= 22 D(0,1,n)=  0.671965292365
n= 23 D(0,1,n)=  0.821002936755
n= 24 D(0,1,n)=  0.829788251699
n= 25 D(0,1,n)=  -0.67351996093
n= 26 D(0,1,n)=  -0.278636487222
n= 27 D(0,1,n)=  -0.714269892535
n= 28 D(0,1,n)=  -3.56087219243
n= 29 D(0,1,n)=  -1.13524828455
n= 30 D(0,1,n)=  -1.37638985156
n= 31 D(0,1,n)=  -0.739608617739
n= 32 D(0,1,n)=  -2.25655395885
n= 33 D(0,1,n)=  -3.02542912053
n= 34 D(0,1,n)=  1.13759111825
n= 35 D(0,1,n)=  2.61149865741
n= 36 D(0,1,n)=  0.444103407192
n= 37 D(0,1,n)=  -0.22887263109
n= 38 D(0,1,n)=  0.32468340918
n= 39 D(0,1,n)=  6.01104221767
n= 40 D(0,1,n)=  1.26024160621
n= 41 D(0,1,n)=  -3.18137840468
n= 42 D(0,1,n)=  0.0103755249569
n= 43 D(0,1,n)=  -0.155603662756
n= 44 D(0,1,n)=  -0.0182590449195
n= 45 D(0,1,n)=  -2.26320718547
n= 46 D(0,1,n)=  -0.200065433395
n= 47 D(0,1,n)=  1.68403808186
n= 48 D(0,1,n)=  -4.52274642338
n= 49 D(0,1,n)=  0.245395711951
n= 50 D(0,1,n)=  5.22622863408
n= 51 D(0,1,n)=  -2.43260177613
n= 52 D(0,1,n)=  -0.0506281476169
n= 53 D(0,1,n)=  -0.548870715986
n= 54 D(0,1,n)=  2.75259521622
n= 55 D(0,1,n)=  -3.22371442708
n= 56 D(0,1,n)=  7.74258335733
n= 57 D(0,1,n)=  1.71090547756
n= 58 D(0,1,n)=  1.53850066954
n= 59 D(0,1,n)=  -4.65984906818
n= 60 D(0,1,n)=  1.26319754135
n= 61 D(0,1,n)=  0.104994497905
n= 62 D(0,1,n)=  0.517187350044
n= 63 D(0,1,n)=  0.128856965626
n= 64 D(0,1,n)=  -0.0288612302501
n= 65 D(0,1,n)=  -0.0904698252723
n= 66 D(0,1,n)=  -0.886605063721
n= 67 D(0,1,n)=  0.817939216807
n= 68 D(0,1,n)=  -8.51022742936
n= 69 D(0,1,n)=  1.27072974967
n= 70 D(0,1,n)=  -0.150170658278
n= 71 D(0,1,n)=  0.438899322509
n= 72 D(0,1,n)=  0.285430332628
n= 73 D(0,1,n)=  -0.234188494382
n= 74 D(0,1,n)=  0.182679320725
n= 75 D(0,1,n)=  0.0131942482268
n= 76 D(0,1,n)=  -0.0509923746611
n= 77 D(0,1,n)=  0.0996381933952
v=  [-0.00013459567921689309, 0.00028701423484633242, -0.00032225677540077846, -0.00027392822715921564, -0.0003237558110025345, 0.0003784334645206077, 0.00019213785288392114, 0.00041763665129064271, 0.00042259403371737914, 9.8893039036835074e-05, -0.00043665488514007069, 0.000344992095311884, -0.00013158929921128668, 0.00011704126082469621, 4.5576718106201102e-05, 0.00042346189867953783, -0.00041774381941792527, -0.00016627517704069256, -0.0035419072990701479, 0.0019543610750299167, -0.0039980241389687846, -0.000109606155014632, 0.00029261770394146513, -0.001457247954197066, 0.00074387369668892491, -0.0010630442893245981, 0.00074994772680470848, 0.0015795160404811026, 7.557085648532843e-05, -0.0014777746376763593, -0.00013104413497548308, -0.00124025690323292, -3.2502735774114156e-05, -0.00028866013340862252, 3.9131159648504081e-05, 0.00022357147617623943, -0.002235952762140584, 0.0017966320229519416, -0.0016834725758776091, -0.00010493924417780427, -0.00018656042757630347, -0.00067628525892649818, 0.0021481693411562557, -0.0031908882377314576, -0.00015784035641919531, 0.00085263071585782565, -4.2067399013781857e-05, 0.00018694165301704139, 0.00077530093905548282, 0.00049182992205394518, 0.0001815900168330357, 0.00012135830536832547, 8.1183232096022548e-05, -0.00012062469951589417, -0.00026396947288341018, 0.00028832692415126728, 0.0011583112807473732, -0.0028329414933190283, 0.00022023923338790571, -0.00055160795202060348, -0.0003862970432264732, -0.00020806005900941984, 4.0729590874231605e-05, -0.0019633991942169227, -0.0012305344342101998, 0.00079540377908119862, -0.00016564377250901481, 3.4175777893193732e-05, -0.00077740025399991412, 0.0015623918339701039, 0.0004884593012780907, -0.0007112158258810445, -0.0014222838701300987, 0.0006272228091460468, -0.00035603822256405983, -0.0015274043044759017, -0.00012453086042934065, -0.0011847508073128386]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999697
Pold_max = 1.9996770
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9996770
den_err = 1.9990210
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999916
Pold_max = 1.9999697
den_err = 1.9998655
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999939
Pold_max = 1.9999916
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999939
Pold_max = 1.9999939
den_err = 1.9999963
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999802
Pold_max = 1.9999998
den_err = 0.39999925
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999019
Pold_max = 1.6006162
den_err = 0.31999494
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8828027
Pold_max = 1.5573936
den_err = 0.25598028
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5271686
Pold_max = 1.4707669
den_err = 0.18178599
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5167146
Pold_max = 1.4247625
den_err = 0.12607707
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5100426
Pold_max = 1.3657001
den_err = 0.10275929
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5056963
Pold_max = 1.3765437
den_err = 0.083260384
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5028297
Pold_max = 1.4032435
den_err = 0.067256203
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5009221
Pold_max = 1.4237340
den_err = 0.054236579
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4996433
Pold_max = 1.4395532
den_err = 0.043694465
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4987802
Pold_max = 1.4518270
den_err = 0.035181006
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4981931
Pold_max = 1.4613902
den_err = 0.028316629
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4977892
Pold_max = 1.4688682
den_err = 0.022787234
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4975071
Pold_max = 1.4747332
den_err = 0.018335855
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4973053
Pold_max = 1.4793444
den_err = 0.014753634
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4971562
Pold_max = 1.4829769
den_err = 0.011871478
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4970414
Pold_max = 1.4858426
den_err = 0.0095528245
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4969486
Pold_max = 1.4881053
den_err = 0.0076875592
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4968698
Pold_max = 1.4898925
den_err = 0.0061869906
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4967997
Pold_max = 1.4913038
den_err = 0.0049797324
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4967352
Pold_max = 1.4924170
den_err = 0.0040083555
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4966741
Pold_max = 1.4932935
den_err = 0.0032578655
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4966153
Pold_max = 1.4939818
den_err = 0.0027409858
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4965583
Pold_max = 1.4945203
den_err = 0.0023065346
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4965026
Pold_max = 1.4949393
den_err = 0.0019413219
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4964484
Pold_max = 1.4952631
den_err = 0.0016342662
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4963956
Pold_max = 1.4955110
den_err = 0.0013760612
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4963443
Pold_max = 1.4956985
den_err = 0.0011588925
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4962947
Pold_max = 1.4958379
den_err = 0.00097619963
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4962469
Pold_max = 1.4959392
den_err = 0.00082247535
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4962011
Pold_max = 1.4960103
den_err = 0.00069309632
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4961573
Pold_max = 1.4960576
den_err = 0.00058418117
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4961155
Pold_max = 1.4960863
den_err = 0.00049247104
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4960759
Pold_max = 1.4961005
den_err = 0.00041522944
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4960383
Pold_max = 1.4961035
den_err = 0.00035015808
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4960029
Pold_max = 1.4960980
den_err = 0.00030289801
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4959696
Pold_max = 1.4960861
den_err = 0.00026971417
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4959383
Pold_max = 1.4960694
den_err = 0.00024087015
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4959090
Pold_max = 1.4960495
den_err = 0.00021570868
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4958816
Pold_max = 1.4960272
den_err = 0.00019368218
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4958560
Pold_max = 1.4960036
den_err = 0.00017433341
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4958322
Pold_max = 1.4959792
den_err = 0.00015727960
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4958100
Pold_max = 1.4959545
den_err = 0.00014219958
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4957894
Pold_max = 1.4959301
den_err = 0.00013399448
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4957703
Pold_max = 1.4959060
den_err = 0.00012610637
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4957526
Pold_max = 1.4958827
den_err = 0.00011852520
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4957362
Pold_max = 1.4958602
den_err = 0.00011126984
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4957210
Pold_max = 1.4958387
den_err = 0.00010435134
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4957070
Pold_max = 1.4958182
den_err = 9.7774497e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4956941
Pold_max = 1.4957988
den_err = 9.1539122e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4956822
Pold_max = 1.4957804
den_err = 8.5641145e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4956712
Pold_max = 1.4957631
den_err = 8.0073498e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4956611
Pold_max = 1.4957470
den_err = 7.4826856e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4956518
Pold_max = 1.4957318
den_err = 6.9890244e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4956432
Pold_max = 1.4957177
den_err = 6.5251529e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4956353
Pold_max = 1.4957045
den_err = 6.0897821e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4956281
Pold_max = 1.4956922
den_err = 5.6815789e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4956214
Pold_max = 1.4956808
den_err = 5.2991921e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4956153
Pold_max = 1.4956703
den_err = 4.9412718e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4956097
Pold_max = 1.4956605
den_err = 4.6064852e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4956046
Pold_max = 1.4956515
den_err = 4.2935285e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4955999
Pold_max = 1.4956431
den_err = 4.0011357e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4955956
Pold_max = 1.4956354
den_err = 3.7280850e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4955916
Pold_max = 1.4956283
den_err = 3.4732034e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4955880
Pold_max = 1.4956218
den_err = 3.2353692e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4955847
Pold_max = 1.4956157
den_err = 3.0135139e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4955816
Pold_max = 1.4956102
den_err = 2.8066229e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4955788
Pold_max = 1.4956051
den_err = 2.6137351e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4955763
Pold_max = 1.4956004
den_err = 2.4339421e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4955739
Pold_max = 1.4955961
den_err = 2.2663873e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4955718
Pold_max = 1.4955921
den_err = 2.1102639e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4955699
Pold_max = 1.4955885
den_err = 1.9648137e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4955681
Pold_max = 1.4955851
den_err = 1.8293243e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4955664
Pold_max = 1.4955821
den_err = 1.7031278e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4955649
Pold_max = 1.4955793
den_err = 1.5855983e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4955636
Pold_max = 1.4955767
den_err = 1.4761499e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4955623
Pold_max = 1.4955744
den_err = 1.3742344e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4955612
Pold_max = 1.4955722
den_err = 1.2793393e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4955601
Pold_max = 1.4955702
den_err = 1.1909857e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4955592
Pold_max = 1.4955684
den_err = 1.1087265e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4955583
Pold_max = 1.4955668
den_err = 1.0321443e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4955575
Pold_max = 1.4955653
den_err = 9.6084951e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7390000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7130000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.18776
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3380000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.46654
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.113
actual force: n=  0 MOL[i].f[n]=  -0.00062930190269
all forces: n= 

s=  0 force(s,n)=  (-0.00062930190269-0j)
s=  1 force(s,n)=  (-0.00348489729037-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0238175905167
all forces: n= 

s=  0 force(s,n)=  (-0.0238175905167-0j)
s=  1 force(s,n)=  (-0.0237814429916-0j)
actual force: n=  2 MOL[i].f[n]=  -0.116653879592
all forces: n= 

s=  0 force(s,n)=  (-0.116653879592-0j)
s=  1 force(s,n)=  (-0.113017102907-0j)
actual force: n=  3 MOL[i].f[n]=  0.086298104316
all forces: n= 

s=  0 force(s,n)=  (0.086298104316-0j)
s=  1 force(s,n)=  (0.0868647298325-0j)
actual force: n=  4 MOL[i].f[n]=  0.0525068321822
all forces: n= 

s=  0 force(s,n)=  (0.0525068321822-0j)
s=  1 force(s,n)=  (0.0564080460831-0j)
actual force: n=  5 MOL[i].f[n]=  0.0375738785142
all forces: n= 

s=  0 force(s,n)=  (0.0375738785142-0j)
s=  1 force(s,n)=  (0.0376328206061-0j)
actual force: n=  6 MOL[i].f[n]=  -0.166979546906
all forces: n= 

s=  0 force(s,n)=  (-0.166979546906-0j)
s=  1 force(s,n)=  (-0.178211810339-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0962432273343
all forces: n= 

s=  0 force(s,n)=  (-0.0962432273343-0j)
s=  1 force(s,n)=  (-0.109402554315-0j)
actual force: n=  8 MOL[i].f[n]=  0.0148943373341
all forces: n= 

s=  0 force(s,n)=  (0.0148943373341-0j)
s=  1 force(s,n)=  (0.0116342134472-0j)
actual force: n=  9 MOL[i].f[n]=  -0.202698482925
all forces: n= 

s=  0 force(s,n)=  (-0.202698482925-0j)
s=  1 force(s,n)=  (-0.199805108644-0j)
actual force: n=  10 MOL[i].f[n]=  0.020213942289
all forces: n= 

s=  0 force(s,n)=  (0.020213942289-0j)
s=  1 force(s,n)=  (0.0189972277956-0j)
actual force: n=  11 MOL[i].f[n]=  0.115643883319
all forces: n= 

s=  0 force(s,n)=  (0.115643883319-0j)
s=  1 force(s,n)=  (0.112411595785-0j)
actual force: n=  12 MOL[i].f[n]=  0.143773090286
all forces: n= 

s=  0 force(s,n)=  (0.143773090286-0j)
s=  1 force(s,n)=  (0.140790238764-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0274187227465
all forces: n= 

s=  0 force(s,n)=  (-0.0274187227465-0j)
s=  1 force(s,n)=  (-0.0299172864414-0j)
actual force: n=  14 MOL[i].f[n]=  -0.116654343348
all forces: n= 

s=  0 force(s,n)=  (-0.116654343348-0j)
s=  1 force(s,n)=  (-0.115345361149-0j)
actual force: n=  15 MOL[i].f[n]=  0.145876687993
all forces: n= 

s=  0 force(s,n)=  (0.145876687993-0j)
s=  1 force(s,n)=  (0.146594013972-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0015459680792
all forces: n= 

s=  0 force(s,n)=  (-0.0015459680792-0j)
s=  1 force(s,n)=  (0.00106511235403-0j)
actual force: n=  17 MOL[i].f[n]=  0.0342699009453
all forces: n= 

s=  0 force(s,n)=  (0.0342699009453-0j)
s=  1 force(s,n)=  (0.0302754979876-0j)
actual force: n=  18 MOL[i].f[n]=  -0.00930927992276
all forces: n= 

s=  0 force(s,n)=  (-0.00930927992276-0j)
s=  1 force(s,n)=  (-0.00921797967639-0j)
actual force: n=  19 MOL[i].f[n]=  0.0131473461771
all forces: n= 

s=  0 force(s,n)=  (0.0131473461771-0j)
s=  1 force(s,n)=  (0.0126198368613-0j)
actual force: n=  20 MOL[i].f[n]=  0.0174036600947
all forces: n= 

s=  0 force(s,n)=  (0.0174036600947-0j)
s=  1 force(s,n)=  (0.0180048312622-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0138011751648
all forces: n= 

s=  0 force(s,n)=  (-0.0138011751648-0j)
s=  1 force(s,n)=  (-0.0144731021431-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0079049118047
all forces: n= 

s=  0 force(s,n)=  (-0.0079049118047-0j)
s=  1 force(s,n)=  (-0.00827876183048-0j)
actual force: n=  23 MOL[i].f[n]=  -0.00359776088623
all forces: n= 

s=  0 force(s,n)=  (-0.00359776088623-0j)
s=  1 force(s,n)=  (-0.00324140307725-0j)
actual force: n=  24 MOL[i].f[n]=  0.0611459346709
all forces: n= 

s=  0 force(s,n)=  (0.0611459346709-0j)
s=  1 force(s,n)=  (0.0614032879116-0j)
actual force: n=  25 MOL[i].f[n]=  0.0287865521728
all forces: n= 

s=  0 force(s,n)=  (0.0287865521728-0j)
s=  1 force(s,n)=  (0.0295825353685-0j)
actual force: n=  26 MOL[i].f[n]=  0.0535810964136
all forces: n= 

s=  0 force(s,n)=  (0.0535810964136-0j)
s=  1 force(s,n)=  (0.0533606469075-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0279000246305
all forces: n= 

s=  0 force(s,n)=  (-0.0279000246305-0j)
s=  1 force(s,n)=  (-0.0275736200053-0j)
actual force: n=  28 MOL[i].f[n]=  0.030736596426
all forces: n= 

s=  0 force(s,n)=  (0.030736596426-0j)
s=  1 force(s,n)=  (0.0305618915006-0j)
actual force: n=  29 MOL[i].f[n]=  -0.00189213412368
all forces: n= 

s=  0 force(s,n)=  (-0.00189213412368-0j)
s=  1 force(s,n)=  (-0.00168412605882-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0832216117922
all forces: n= 

s=  0 force(s,n)=  (-0.0832216117922-0j)
s=  1 force(s,n)=  (-0.0829230663113-0j)
actual force: n=  31 MOL[i].f[n]=  0.00267399088009
all forces: n= 

s=  0 force(s,n)=  (0.00267399088009-0j)
s=  1 force(s,n)=  (0.00226527584418-0j)
actual force: n=  32 MOL[i].f[n]=  0.0291018891905
all forces: n= 

s=  0 force(s,n)=  (0.0291018891905-0j)
s=  1 force(s,n)=  (0.029298385472-0j)
actual force: n=  33 MOL[i].f[n]=  0.060424996289
all forces: n= 

s=  0 force(s,n)=  (0.060424996289-0j)
s=  1 force(s,n)=  (0.128573827078-0j)
actual force: n=  34 MOL[i].f[n]=  0.033889092147
all forces: n= 

s=  0 force(s,n)=  (0.033889092147-0j)
s=  1 force(s,n)=  (0.0514178544528-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0782421855373
all forces: n= 

s=  0 force(s,n)=  (-0.0782421855373-0j)
s=  1 force(s,n)=  (-0.00988900080583-0j)
actual force: n=  36 MOL[i].f[n]=  -0.00994808200285
all forces: n= 

s=  0 force(s,n)=  (-0.00994808200285-0j)
s=  1 force(s,n)=  (-0.0177659896173-0j)
actual force: n=  37 MOL[i].f[n]=  0.00140612000748
all forces: n= 

s=  0 force(s,n)=  (0.00140612000748-0j)
s=  1 force(s,n)=  (-0.00195589045332-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0179194283549
all forces: n= 

s=  0 force(s,n)=  (-0.0179194283549-0j)
s=  1 force(s,n)=  (-0.0175056580958-0j)
actual force: n=  39 MOL[i].f[n]=  0.0591192962176
all forces: n= 

s=  0 force(s,n)=  (0.0591192962176-0j)
s=  1 force(s,n)=  (-0.0634497900297-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0853217207727
all forces: n= 

s=  0 force(s,n)=  (-0.0853217207727-0j)
s=  1 force(s,n)=  (-0.0934856484097-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0126322153233
all forces: n= 

s=  0 force(s,n)=  (-0.0126322153233-0j)
s=  1 force(s,n)=  (-0.0323285314691-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0443617834347
all forces: n= 

s=  0 force(s,n)=  (-0.0443617834347-0j)
s=  1 force(s,n)=  (-0.0203985263265-0j)
actual force: n=  43 MOL[i].f[n]=  0.0751465579219
all forces: n= 

s=  0 force(s,n)=  (0.0751465579219-0j)
s=  1 force(s,n)=  (0.0691134631734-0j)
actual force: n=  44 MOL[i].f[n]=  0.0292586250631
all forces: n= 

s=  0 force(s,n)=  (0.0292586250631-0j)
s=  1 force(s,n)=  (0.0276356600714-0j)
actual force: n=  45 MOL[i].f[n]=  0.119492297562
all forces: n= 

s=  0 force(s,n)=  (0.119492297562-0j)
s=  1 force(s,n)=  (0.142696925074-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0733660039822
all forces: n= 

s=  0 force(s,n)=  (-0.0733660039822-0j)
s=  1 force(s,n)=  (-0.0351062544475-0j)
actual force: n=  47 MOL[i].f[n]=  0.0629249632214
all forces: n= 

s=  0 force(s,n)=  (0.0629249632214-0j)
s=  1 force(s,n)=  (-0.0357865073503-0j)
actual force: n=  48 MOL[i].f[n]=  -0.141052826263
all forces: n= 

s=  0 force(s,n)=  (-0.141052826263-0j)
s=  1 force(s,n)=  (-0.151615317108-0j)
actual force: n=  49 MOL[i].f[n]=  0.030849956577
all forces: n= 

s=  0 force(s,n)=  (0.030849956577-0j)
s=  1 force(s,n)=  (0.0116750378182-0j)
actual force: n=  50 MOL[i].f[n]=  -0.137070819203
all forces: n= 

s=  0 force(s,n)=  (-0.137070819203-0j)
s=  1 force(s,n)=  (-0.119503214348-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0945155398201
all forces: n= 

s=  0 force(s,n)=  (-0.0945155398201-0j)
s=  1 force(s,n)=  (-0.0458731172078-0j)
actual force: n=  52 MOL[i].f[n]=  0.0518427779508
all forces: n= 

s=  0 force(s,n)=  (0.0518427779508-0j)
s=  1 force(s,n)=  (0.028379471781-0j)
actual force: n=  53 MOL[i].f[n]=  0.0101662022345
all forces: n= 

s=  0 force(s,n)=  (0.0101662022345-0j)
s=  1 force(s,n)=  (0.068438496833-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0664581754211
all forces: n= 

s=  0 force(s,n)=  (-0.0664581754211-0j)
s=  1 force(s,n)=  (-0.102286460745-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0309618769479
all forces: n= 

s=  0 force(s,n)=  (-0.0309618769479-0j)
s=  1 force(s,n)=  (-0.00253023289135-0j)
actual force: n=  56 MOL[i].f[n]=  0.0746478331251
all forces: n= 

s=  0 force(s,n)=  (0.0746478331251-0j)
s=  1 force(s,n)=  (0.0134112304968-0j)
actual force: n=  57 MOL[i].f[n]=  0.0499665542351
all forces: n= 

s=  0 force(s,n)=  (0.0499665542351-0j)
s=  1 force(s,n)=  (0.0539613732476-0j)
actual force: n=  58 MOL[i].f[n]=  0.0196765082198
all forces: n= 

s=  0 force(s,n)=  (0.0196765082198-0j)
s=  1 force(s,n)=  (0.0126296353381-0j)
actual force: n=  59 MOL[i].f[n]=  0.0450650296652
all forces: n= 

s=  0 force(s,n)=  (0.0450650296652-0j)
s=  1 force(s,n)=  (0.0421446956219-0j)
actual force: n=  60 MOL[i].f[n]=  0.0823310597357
all forces: n= 

s=  0 force(s,n)=  (0.0823310597357-0j)
s=  1 force(s,n)=  (0.0653527759924-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0743819817414
all forces: n= 

s=  0 force(s,n)=  (-0.0743819817414-0j)
s=  1 force(s,n)=  (-0.0583814010431-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0788842040973
all forces: n= 

s=  0 force(s,n)=  (-0.0788842040973-0j)
s=  1 force(s,n)=  (-0.0704693833351-0j)
actual force: n=  63 MOL[i].f[n]=  0.00353853592413
all forces: n= 

s=  0 force(s,n)=  (0.00353853592413-0j)
s=  1 force(s,n)=  (0.00359132602069-0j)
actual force: n=  64 MOL[i].f[n]=  0.0232138111733
all forces: n= 

s=  0 force(s,n)=  (0.0232138111733-0j)
s=  1 force(s,n)=  (0.0209968129126-0j)
actual force: n=  65 MOL[i].f[n]=  0.0260604921193
all forces: n= 

s=  0 force(s,n)=  (0.0260604921193-0j)
s=  1 force(s,n)=  (0.0256522603113-0j)
actual force: n=  66 MOL[i].f[n]=  -0.00621667569605
all forces: n= 

s=  0 force(s,n)=  (-0.00621667569605-0j)
s=  1 force(s,n)=  (0.0288177757841-0j)
actual force: n=  67 MOL[i].f[n]=  0.0448876001018
all forces: n= 

s=  0 force(s,n)=  (0.0448876001018-0j)
s=  1 force(s,n)=  (0.0252204541013-0j)
actual force: n=  68 MOL[i].f[n]=  0.0369087253035
all forces: n= 

s=  0 force(s,n)=  (0.0369087253035-0j)
s=  1 force(s,n)=  (0.0757401627811-0j)
actual force: n=  69 MOL[i].f[n]=  0.0550351157748
all forces: n= 

s=  0 force(s,n)=  (0.0550351157748-0j)
s=  1 force(s,n)=  (0.0532976776362-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0270510341921
all forces: n= 

s=  0 force(s,n)=  (-0.0270510341921-0j)
s=  1 force(s,n)=  (-0.0180494363685-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0128427178174
all forces: n= 

s=  0 force(s,n)=  (-0.0128427178174-0j)
s=  1 force(s,n)=  (-0.0126866291335-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00304330929522
all forces: n= 

s=  0 force(s,n)=  (-0.00304330929522-0j)
s=  1 force(s,n)=  (-0.00137115365843-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0137408731299
all forces: n= 

s=  0 force(s,n)=  (-0.0137408731299-0j)
s=  1 force(s,n)=  (-0.0116705764746-0j)
actual force: n=  74 MOL[i].f[n]=  -0.000313257572392
all forces: n= 

s=  0 force(s,n)=  (-0.000313257572392-0j)
s=  1 force(s,n)=  (0.000276173727446-0j)
actual force: n=  75 MOL[i].f[n]=  0.00313414217471
all forces: n= 

s=  0 force(s,n)=  (0.00313414217471-0j)
s=  1 force(s,n)=  (0.00650598778802-0j)
actual force: n=  76 MOL[i].f[n]=  0.0327762270213
all forces: n= 

s=  0 force(s,n)=  (0.0327762270213-0j)
s=  1 force(s,n)=  (0.0216268302817-0j)
actual force: n=  77 MOL[i].f[n]=  -0.010797570688
all forces: n= 

s=  0 force(s,n)=  (-0.010797570688-0j)
s=  1 force(s,n)=  (-0.0144597535803-0j)
half  4.66250252758 -5.99747922047 0.086298104316 -113.503165031
end  4.66250252758 -5.13449817731 0.086298104316 0.153345848738
Hopping probability matrix = 

    -0.31248647      1.3124865
     0.39997713     0.60002287
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.66250252758 -5.64434288302 0.086298104316
n= 0 D(0,1,n)=  1.13939100371
n= 1 D(0,1,n)=  0.0311016989888
n= 2 D(0,1,n)=  -2.79586578146
n= 3 D(0,1,n)=  0.678571789987
n= 4 D(0,1,n)=  -0.314473533173
n= 5 D(0,1,n)=  -1.09779344502
n= 6 D(0,1,n)=  0.0480062637498
n= 7 D(0,1,n)=  -0.49294856021
n= 8 D(0,1,n)=  -1.83061411043
n= 9 D(0,1,n)=  3.7573024063
n= 10 D(0,1,n)=  -4.32643199516
n= 11 D(0,1,n)=  -4.38082276939
n= 12 D(0,1,n)=  -0.995407293122
n= 13 D(0,1,n)=  4.80897423746
n= 14 D(0,1,n)=  4.16012096929
n= 15 D(0,1,n)=  -1.05405153414
n= 16 D(0,1,n)=  3.25904866453
n= 17 D(0,1,n)=  4.60460877839
n= 18 D(0,1,n)=  -1.83503074441
n= 19 D(0,1,n)=  -1.04540017948
n= 20 D(0,1,n)=  0.494190276815
n= 21 D(0,1,n)=  0.26112677546
n= 22 D(0,1,n)=  0.543985832973
n= 23 D(0,1,n)=  0.514806592798
n= 24 D(0,1,n)=  -0.4652065244
n= 25 D(0,1,n)=  1.28077116773
n= 26 D(0,1,n)=  1.01109438121
n= 27 D(0,1,n)=  -0.643929504557
n= 28 D(0,1,n)=  -2.66261636618
n= 29 D(0,1,n)=  -0.932635995003
n= 30 D(0,1,n)=  -1.54224671285
n= 31 D(0,1,n)=  -1.26590699272
n= 32 D(0,1,n)=  -2.26011416202
n= 33 D(0,1,n)=  5.9447412874
n= 34 D(0,1,n)=  -0.206895033925
n= 35 D(0,1,n)=  -2.12802201
n= 36 D(0,1,n)=  -0.142401978093
n= 37 D(0,1,n)=  0.200595452835
n= 38 D(0,1,n)=  -0.228676653202
n= 39 D(0,1,n)=  -8.97561006497
n= 40 D(0,1,n)=  0.502533738733
n= 41 D(0,1,n)=  3.97868671654
n= 42 D(0,1,n)=  -0.0529709388994
n= 43 D(0,1,n)=  -0.147973173796
n= 44 D(0,1,n)=  -0.0440737026274
n= 45 D(0,1,n)=  3.04784924111
n= 46 D(0,1,n)=  0.365594450952
n= 47 D(0,1,n)=  1.1964856022
n= 48 D(0,1,n)=  3.66273898881
n= 49 D(0,1,n)=  -1.66237632473
n= 50 D(0,1,n)=  1.37228143994
n= 51 D(0,1,n)=  -1.27225922485
n= 52 D(0,1,n)=  0.427768479363
n= 53 D(0,1,n)=  -3.01332037108
n= 54 D(0,1,n)=  -3.13237418334
n= 55 D(0,1,n)=  2.00134702239
n= 56 D(0,1,n)=  6.75330648099
n= 57 D(0,1,n)=  0.257390338644
n= 58 D(0,1,n)=  1.42570120895
n= 59 D(0,1,n)=  -5.70671495234
n= 60 D(0,1,n)=  -2.40398935724
n= 61 D(0,1,n)=  -1.84668599574
n= 62 D(0,1,n)=  1.57413421438
n= 63 D(0,1,n)=  0.0678397943999
n= 64 D(0,1,n)=  -0.0810052215543
n= 65 D(0,1,n)=  0.0898834508876
n= 66 D(0,1,n)=  1.97364469829
n= 67 D(0,1,n)=  -0.0378470593461
n= 68 D(0,1,n)=  -1.17139598186
n= 69 D(0,1,n)=  1.8142390266
n= 70 D(0,1,n)=  -0.349662884296
n= 71 D(0,1,n)=  -0.180878445524
n= 72 D(0,1,n)=  -0.145506473164
n= 73 D(0,1,n)=  -0.387987453761
n= 74 D(0,1,n)=  -0.128476479159
n= 75 D(0,1,n)=  0.00814291957155
n= 76 D(0,1,n)=  -0.0192111808218
n= 77 D(0,1,n)=  0.149805955661
v=  [-0.00017427108866040892, 0.00026419007394288239, -0.00033287160277023872, -0.00021838341143902028, -0.00026500017284454092, 0.00045042942095219684, 3.7958297943281332e-05, 0.00034663714118353341, 0.00049902098619841403, -0.00021520713340647356, -0.00026971944460255044, 0.00060096720688721059, 3.3903694661236002e-05, -7.3035021113690895e-05, -0.00020374758814161847, 0.00059288898078403707, -0.00053099701461396418, -0.00029298704349838033, -0.0028928504393980915, 0.0025249604851102568, -0.0040106706839242801, -0.00036661395331326845, -1.5876880539919196e-05, -0.0017069268212076816, 0.0015996854222291731, -0.0012734394982591918, 0.00091972014800829872, 0.0015391410219540577, 0.0014989496403186042, -0.0011169929631215832, -0.00040625427251914163, -0.00069349000258076454, 0.001208489157187375, -0.00041626458796798231, 7.1765156929947269e-05, 0.00022490486596416547, -0.0022860066161875491, 0.0017299093406737047, -0.001785015217741783, 0.00020549498139899611, -0.00026818192611518279, -0.00080326109615779179, 0.0016869496135451171, -0.0023124033137682356, 0.00017866445769059271, 0.00085719104225486105, -0.00012163174889662095, 0.00020336233920830964, 0.00052075784877270972, 0.00057705855244704945, 9.2861843666325366e-06, 7.8680654953156175e-05, 0.00011386070340225548, -7.9297852085164982e-06, -0.00021718365434783733, 0.00019136357722976852, 0.00099474676125729648, -0.002394305571911982, -0.00014858482421791023, 0.002272543126080087, -0.00022859158112093855, -0.00021263350836515997, -8.5349051316917565e-05, -0.0019526233567415971, -0.00094472560299585604, 0.0010423183549320351, -0.00023905226322068138, 7.6478407246942165e-05, -0.00070348607720444913, 0.0014195658543375376, 0.00033699277759461922, -0.00077704400643208648, -0.0013959093291365957, 0.00063631009111386446, -0.00030691087572913046, -0.0014966188061514818, 0.00024009638179651422, -0.0013635423727647088]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999692
Pold_max = 1.9997139
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9997139
den_err = 1.9990846
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999920
Pold_max = 1.9999692
den_err = 1.9998668
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999942
Pold_max = 1.9999920
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999942
Pold_max = 1.9999942
den_err = 1.9999963
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999811
Pold_max = 1.9999998
den_err = 0.39999925
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999041
Pold_max = 1.6005698
den_err = 0.31999517
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8780320
Pold_max = 1.5430805
den_err = 0.25598074
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5286254
Pold_max = 1.4580553
den_err = 0.18073094
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5180296
Pold_max = 1.4095628
den_err = 0.12590919
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5112898
Pold_max = 1.3525268
den_err = 0.10262276
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5069215
Pold_max = 1.3773928
den_err = 0.083143861
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5040578
Pold_max = 1.4041722
den_err = 0.067154925
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5021655
Pold_max = 1.4247220
den_err = 0.054148647
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5009074
Pold_max = 1.4405892
den_err = 0.043618750
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5000665
Pold_max = 1.4529044
den_err = 0.035116455
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4995009
Pold_max = 1.4625050
den_err = 0.028262121
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4991170
Pold_max = 1.4700173
den_err = 0.022741600
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4988528
Pold_max = 1.4759140
den_err = 0.018297939
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4986668
Pold_max = 1.4805546
den_err = 0.014722341
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4985315
Pold_max = 1.4842143
den_err = 0.011845803
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4984286
Pold_max = 1.4871048
den_err = 0.0095318715
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4983459
Pold_max = 1.4893901
den_err = 0.0076705437
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4982759
Pold_max = 1.4911978
den_err = 0.0061732360
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4982133
Pold_max = 1.4926274
den_err = 0.0049686623
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4981551
Pold_max = 1.4937571
den_err = 0.0039994838
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4980994
Pold_max = 1.4946483
den_err = 0.0032195939
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4980453
Pold_max = 1.4953497
den_err = 0.0026537048
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4979922
Pold_max = 1.4958996
den_err = 0.0022323834
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4979400
Pold_max = 1.4963288
den_err = 0.0018783116
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4978888
Pold_max = 1.4966615
den_err = 0.0015807141
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4978385
Pold_max = 1.4969172
den_err = 0.0013305422
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4977894
Pold_max = 1.4971115
den_err = 0.0011201987
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4977418
Pold_max = 1.4972569
den_err = 0.00094330662
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4976957
Pold_max = 1.4973634
den_err = 0.00079451364
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4976513
Pold_max = 1.4974391
den_err = 0.00066932762
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4976087
Pold_max = 1.4974904
den_err = 0.00056397825
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4975681
Pold_max = 1.4975226
den_err = 0.00047618679
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4975294
Pold_max = 1.4975398
den_err = 0.00040316529
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4974928
Pold_max = 1.4975455
den_err = 0.00034756707
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4974581
Pold_max = 1.4975423
den_err = 0.00030859606
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4974255
Pold_max = 1.4975324
den_err = 0.00027485518
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4973948
Pold_max = 1.4975175
den_err = 0.00024553652
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4973660
Pold_max = 1.4974991
den_err = 0.00021996851
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4973391
Pold_max = 1.4974783
den_err = 0.00019759180
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4973139
Pold_max = 1.4974558
den_err = 0.00017793948
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4972905
Pold_max = 1.4974325
den_err = 0.00016062084
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4972687
Pold_max = 1.4974088
den_err = 0.00014530818
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4972484
Pold_max = 1.4973851
den_err = 0.00013488988
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4972296
Pold_max = 1.4973618
den_err = 0.00012721406
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4972121
Pold_max = 1.4973391
den_err = 0.00011979896
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4971960
Pold_max = 1.4973172
den_err = 0.00011267130
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4971810
Pold_max = 1.4972962
den_err = 0.00010584866
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4971672
Pold_max = 1.4972761
den_err = 9.9341228e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4971545
Pold_max = 1.4972571
den_err = 9.3153330e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4971427
Pold_max = 1.4972391
den_err = 8.7284645e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4971319
Pold_max = 1.4972222
den_err = 8.1731235e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4971219
Pold_max = 1.4972063
den_err = 7.6486400e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4971127
Pold_max = 1.4971914
den_err = 7.1541360e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4971042
Pold_max = 1.4971775
den_err = 6.6885831e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4970965
Pold_max = 1.4971645
den_err = 6.2508475e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4970893
Pold_max = 1.4971525
den_err = 5.8397269e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4970828
Pold_max = 1.4971413
den_err = 5.4539804e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4970767
Pold_max = 1.4971309
den_err = 5.0923514e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4970712
Pold_max = 1.4971213
den_err = 4.7535858e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4970661
Pold_max = 1.4971124
den_err = 4.4364465e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4970615
Pold_max = 1.4971041
den_err = 4.1397237e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4970572
Pold_max = 1.4970965
den_err = 3.8622432e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4970533
Pold_max = 1.4970895
den_err = 3.6028721e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4970498
Pold_max = 1.4970831
den_err = 3.3605225e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4970465
Pold_max = 1.4970771
den_err = 3.1341546e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4970435
Pold_max = 1.4970717
den_err = 2.9227774e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4970408
Pold_max = 1.4970666
den_err = 2.7254497e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4970383
Pold_max = 1.4970620
den_err = 2.5412798e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4970360
Pold_max = 1.4970578
den_err = 2.3694245e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4970339
Pold_max = 1.4970539
den_err = 2.2090883e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4970320
Pold_max = 1.4970503
den_err = 2.0595218e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4970302
Pold_max = 1.4970470
den_err = 1.9200197e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4970286
Pold_max = 1.4970440
den_err = 1.7899198e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4970272
Pold_max = 1.4970412
den_err = 1.6686001e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4970258
Pold_max = 1.4970387
den_err = 1.5554777e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4970246
Pold_max = 1.4970364
den_err = 1.4500062e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4970235
Pold_max = 1.4970343
den_err = 1.3516744e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4970225
Pold_max = 1.4970324
den_err = 1.2600035e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4970216
Pold_max = 1.4970306
den_err = 1.1745461e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4970207
Pold_max = 1.4970290
den_err = 1.0948840e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4970200
Pold_max = 1.4970275
den_err = 1.0206262e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4970193
Pold_max = 1.4970261
den_err = 9.5140786e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8960000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7120000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.21399
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3850000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.49610
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3700000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.363
actual force: n=  0 MOL[i].f[n]=  -0.0229570655775
all forces: n= 

s=  0 force(s,n)=  (-0.0229570655775-0j)
s=  1 force(s,n)=  (-0.025661448344-0j)
actual force: n=  1 MOL[i].f[n]=  -0.031669951542
all forces: n= 

s=  0 force(s,n)=  (-0.031669951542-0j)
s=  1 force(s,n)=  (-0.0316883098171-0j)
actual force: n=  2 MOL[i].f[n]=  -0.114860615322
all forces: n= 

s=  0 force(s,n)=  (-0.114860615322-0j)
s=  1 force(s,n)=  (-0.111681756834-0j)
actual force: n=  3 MOL[i].f[n]=  0.0990662666903
all forces: n= 

s=  0 force(s,n)=  (0.0990662666903-0j)
s=  1 force(s,n)=  (0.0991288037465-0j)
actual force: n=  4 MOL[i].f[n]=  0.0485877367015
all forces: n= 

s=  0 force(s,n)=  (0.0485877367015-0j)
s=  1 force(s,n)=  (0.0518872217565-0j)
actual force: n=  5 MOL[i].f[n]=  0.0130791492073
all forces: n= 

s=  0 force(s,n)=  (0.0130791492073-0j)
s=  1 force(s,n)=  (0.0135102369331-0j)
actual force: n=  6 MOL[i].f[n]=  -0.180382296284
all forces: n= 

s=  0 force(s,n)=  (-0.180382296284-0j)
s=  1 force(s,n)=  (-0.190721512479-0j)
actual force: n=  7 MOL[i].f[n]=  -0.110640535331
all forces: n= 

s=  0 force(s,n)=  (-0.110640535331-0j)
s=  1 force(s,n)=  (-0.123154883442-0j)
actual force: n=  8 MOL[i].f[n]=  0.0104326979848
all forces: n= 

s=  0 force(s,n)=  (0.0104326979848-0j)
s=  1 force(s,n)=  (0.00633284130029-0j)
actual force: n=  9 MOL[i].f[n]=  -0.177595610672
all forces: n= 

s=  0 force(s,n)=  (-0.177595610672-0j)
s=  1 force(s,n)=  (-0.175073608274-0j)
actual force: n=  10 MOL[i].f[n]=  0.0204861320961
all forces: n= 

s=  0 force(s,n)=  (0.0204861320961-0j)
s=  1 force(s,n)=  (0.0194698241254-0j)
actual force: n=  11 MOL[i].f[n]=  0.102720921364
all forces: n= 

s=  0 force(s,n)=  (0.102720921364-0j)
s=  1 force(s,n)=  (0.099880685105-0j)
actual force: n=  12 MOL[i].f[n]=  0.13396809446
all forces: n= 

s=  0 force(s,n)=  (0.13396809446-0j)
s=  1 force(s,n)=  (0.131413292169-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0129306301355
all forces: n= 

s=  0 force(s,n)=  (-0.0129306301355-0j)
s=  1 force(s,n)=  (-0.0149581356684-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0953790861543
all forces: n= 

s=  0 force(s,n)=  (-0.0953790861543-0j)
s=  1 force(s,n)=  (-0.0942816702726-0j)
actual force: n=  15 MOL[i].f[n]=  0.129632514812
all forces: n= 

s=  0 force(s,n)=  (0.129632514812-0j)
s=  1 force(s,n)=  (0.130282489774-0j)
actual force: n=  16 MOL[i].f[n]=  0.00387144353764
all forces: n= 

s=  0 force(s,n)=  (0.00387144353764-0j)
s=  1 force(s,n)=  (0.00601785874201-0j)
actual force: n=  17 MOL[i].f[n]=  0.0501494160947
all forces: n= 

s=  0 force(s,n)=  (0.0501494160947-0j)
s=  1 force(s,n)=  (0.0466029966955-0j)
actual force: n=  18 MOL[i].f[n]=  0.00627796926276
all forces: n= 

s=  0 force(s,n)=  (0.00627796926276-0j)
s=  1 force(s,n)=  (0.0063251874747-0j)
actual force: n=  19 MOL[i].f[n]=  0.0188258836437
all forces: n= 

s=  0 force(s,n)=  (0.0188258836437-0j)
s=  1 force(s,n)=  (0.0183983050927-0j)
actual force: n=  20 MOL[i].f[n]=  0.0195782634656
all forces: n= 

s=  0 force(s,n)=  (0.0195782634656-0j)
s=  1 force(s,n)=  (0.0200804665242-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00810092153375
all forces: n= 

s=  0 force(s,n)=  (-0.00810092153375-0j)
s=  1 force(s,n)=  (-0.00873230917962-0j)
actual force: n=  22 MOL[i].f[n]=  0.00513455801028
all forces: n= 

s=  0 force(s,n)=  (0.00513455801028-0j)
s=  1 force(s,n)=  (0.0048042809459-0j)
actual force: n=  23 MOL[i].f[n]=  0.0125377492875
all forces: n= 

s=  0 force(s,n)=  (0.0125377492875-0j)
s=  1 force(s,n)=  (0.0128383963012-0j)
actual force: n=  24 MOL[i].f[n]=  0.0501512456936
all forces: n= 

s=  0 force(s,n)=  (0.0501512456936-0j)
s=  1 force(s,n)=  (0.0504239840503-0j)
actual force: n=  25 MOL[i].f[n]=  0.0259189780751
all forces: n= 

s=  0 force(s,n)=  (0.0259189780751-0j)
s=  1 force(s,n)=  (0.0266147786534-0j)
actual force: n=  26 MOL[i].f[n]=  0.0519695855105
all forces: n= 

s=  0 force(s,n)=  (0.0519695855105-0j)
s=  1 force(s,n)=  (0.0518193963405-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0297296079434
all forces: n= 

s=  0 force(s,n)=  (-0.0297296079434-0j)
s=  1 force(s,n)=  (-0.0294376239847-0j)
actual force: n=  28 MOL[i].f[n]=  0.0213337785052
all forces: n= 

s=  0 force(s,n)=  (0.0213337785052-0j)
s=  1 force(s,n)=  (0.0212114115909-0j)
actual force: n=  29 MOL[i].f[n]=  -0.00484662680093
all forces: n= 

s=  0 force(s,n)=  (-0.00484662680093-0j)
s=  1 force(s,n)=  (-0.00467207516885-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0702738850033
all forces: n= 

s=  0 force(s,n)=  (-0.0702738850033-0j)
s=  1 force(s,n)=  (-0.0700070285227-0j)
actual force: n=  31 MOL[i].f[n]=  0.00192778341447
all forces: n= 

s=  0 force(s,n)=  (0.00192778341447-0j)
s=  1 force(s,n)=  (0.0015282046341-0j)
actual force: n=  32 MOL[i].f[n]=  0.0183691662015
all forces: n= 

s=  0 force(s,n)=  (0.0183691662015-0j)
s=  1 force(s,n)=  (0.0185892188704-0j)
actual force: n=  33 MOL[i].f[n]=  0.0498747703565
all forces: n= 

s=  0 force(s,n)=  (0.0498747703565-0j)
s=  1 force(s,n)=  (0.119124948453-0j)
actual force: n=  34 MOL[i].f[n]=  0.0576713468994
all forces: n= 

s=  0 force(s,n)=  (0.0576713468994-0j)
s=  1 force(s,n)=  (0.0762936342502-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0890127217057
all forces: n= 

s=  0 force(s,n)=  (-0.0890127217057-0j)
s=  1 force(s,n)=  (-0.0187294042203-0j)
actual force: n=  36 MOL[i].f[n]=  0.0010112200401
all forces: n= 

s=  0 force(s,n)=  (0.0010112200401-0j)
s=  1 force(s,n)=  (-0.00680815428295-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0267444095229
all forces: n= 

s=  0 force(s,n)=  (-0.0267444095229-0j)
s=  1 force(s,n)=  (-0.0307025796175-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0176668686275
all forces: n= 

s=  0 force(s,n)=  (-0.0176668686275-0j)
s=  1 force(s,n)=  (-0.018122254455-0j)
actual force: n=  39 MOL[i].f[n]=  0.0714323117568
all forces: n= 

s=  0 force(s,n)=  (0.0714323117568-0j)
s=  1 force(s,n)=  (-0.0528507930132-0j)
actual force: n=  40 MOL[i].f[n]=  -0.103933087989
all forces: n= 

s=  0 force(s,n)=  (-0.103933087989-0j)
s=  1 force(s,n)=  (-0.11184248023-0j)
actual force: n=  41 MOL[i].f[n]=  0.00443689733368
all forces: n= 

s=  0 force(s,n)=  (0.00443689733368-0j)
s=  1 force(s,n)=  (-0.0174071916061-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0582838190908
all forces: n= 

s=  0 force(s,n)=  (-0.0582838190908-0j)
s=  1 force(s,n)=  (-0.034394045946-0j)
actual force: n=  43 MOL[i].f[n]=  0.098480956834
all forces: n= 

s=  0 force(s,n)=  (0.098480956834-0j)
s=  1 force(s,n)=  (0.0922061529787-0j)
actual force: n=  44 MOL[i].f[n]=  0.0284418844628
all forces: n= 

s=  0 force(s,n)=  (0.0284418844628-0j)
s=  1 force(s,n)=  (0.027670499862-0j)
actual force: n=  45 MOL[i].f[n]=  0.105992851019
all forces: n= 

s=  0 force(s,n)=  (0.105992851019-0j)
s=  1 force(s,n)=  (0.127768920405-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0730135806955
all forces: n= 

s=  0 force(s,n)=  (-0.0730135806955-0j)
s=  1 force(s,n)=  (-0.0372472524709-0j)
actual force: n=  47 MOL[i].f[n]=  0.0435759183323
all forces: n= 

s=  0 force(s,n)=  (0.0435759183323-0j)
s=  1 force(s,n)=  (-0.0489345079147-0j)
actual force: n=  48 MOL[i].f[n]=  -0.148631254117
all forces: n= 

s=  0 force(s,n)=  (-0.148631254117-0j)
s=  1 force(s,n)=  (-0.149146456502-0j)
actual force: n=  49 MOL[i].f[n]=  0.0340992299703
all forces: n= 

s=  0 force(s,n)=  (0.0340992299703-0j)
s=  1 force(s,n)=  (0.0152545390308-0j)
actual force: n=  50 MOL[i].f[n]=  -0.112890831115
all forces: n= 

s=  0 force(s,n)=  (-0.112890831115-0j)
s=  1 force(s,n)=  (-0.100621733063-0j)
actual force: n=  51 MOL[i].f[n]=  -0.115435288829
all forces: n= 

s=  0 force(s,n)=  (-0.115435288829-0j)
s=  1 force(s,n)=  (-0.0585571747561-0j)
actual force: n=  52 MOL[i].f[n]=  0.0547362511203
all forces: n= 

s=  0 force(s,n)=  (0.0547362511203-0j)
s=  1 force(s,n)=  (0.034696521491-0j)
actual force: n=  53 MOL[i].f[n]=  0.0234118093478
all forces: n= 

s=  0 force(s,n)=  (0.0234118093478-0j)
s=  1 force(s,n)=  (0.0670339870862-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0416746717564
all forces: n= 

s=  0 force(s,n)=  (-0.0416746717564-0j)
s=  1 force(s,n)=  (-0.0830265329922-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0283402208912
all forces: n= 

s=  0 force(s,n)=  (-0.0283402208912-0j)
s=  1 force(s,n)=  (0.00117888170963-0j)
actual force: n=  56 MOL[i].f[n]=  0.0291114287915
all forces: n= 

s=  0 force(s,n)=  (0.0291114287915-0j)
s=  1 force(s,n)=  (-0.022152781849-0j)
actual force: n=  57 MOL[i].f[n]=  0.0526628057525
all forces: n= 

s=  0 force(s,n)=  (0.0526628057525-0j)
s=  1 force(s,n)=  (0.056380206251-0j)
actual force: n=  58 MOL[i].f[n]=  0.0197194707737
all forces: n= 

s=  0 force(s,n)=  (0.0197194707737-0j)
s=  1 force(s,n)=  (0.011852954087-0j)
actual force: n=  59 MOL[i].f[n]=  0.0372333467016
all forces: n= 

s=  0 force(s,n)=  (0.0372333467016-0j)
s=  1 force(s,n)=  (0.0351747226752-0j)
actual force: n=  60 MOL[i].f[n]=  0.0828578921992
all forces: n= 

s=  0 force(s,n)=  (0.0828578921992-0j)
s=  1 force(s,n)=  (0.0530335335876-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0733700552972
all forces: n= 

s=  0 force(s,n)=  (-0.0733700552972-0j)
s=  1 force(s,n)=  (-0.0567068988841-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0874766812762
all forces: n= 

s=  0 force(s,n)=  (-0.0874766812762-0j)
s=  1 force(s,n)=  (-0.0711104678894-0j)
actual force: n=  63 MOL[i].f[n]=  0.0280172428579
all forces: n= 

s=  0 force(s,n)=  (0.0280172428579-0j)
s=  1 force(s,n)=  (0.0277492752591-0j)
actual force: n=  64 MOL[i].f[n]=  0.017707095296
all forces: n= 

s=  0 force(s,n)=  (0.017707095296-0j)
s=  1 force(s,n)=  (0.0130701264456-0j)
actual force: n=  65 MOL[i].f[n]=  0.0271989515728
all forces: n= 

s=  0 force(s,n)=  (0.0271989515728-0j)
s=  1 force(s,n)=  (0.0265898457322-0j)
actual force: n=  66 MOL[i].f[n]=  -0.00163983848204
all forces: n= 

s=  0 force(s,n)=  (-0.00163983848204-0j)
s=  1 force(s,n)=  (0.0363446061883-0j)
actual force: n=  67 MOL[i].f[n]=  0.0379192987602
all forces: n= 

s=  0 force(s,n)=  (0.0379192987602-0j)
s=  1 force(s,n)=  (0.0169432648503-0j)
actual force: n=  68 MOL[i].f[n]=  0.0670701627175
all forces: n= 

s=  0 force(s,n)=  (0.0670701627175-0j)
s=  1 force(s,n)=  (0.101269801046-0j)
actual force: n=  69 MOL[i].f[n]=  0.0374993237221
all forces: n= 

s=  0 force(s,n)=  (0.0374993237221-0j)
s=  1 force(s,n)=  (0.0361352408102-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0249868004626
all forces: n= 

s=  0 force(s,n)=  (-0.0249868004626-0j)
s=  1 force(s,n)=  (-0.0164257229733-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0129470987273
all forces: n= 

s=  0 force(s,n)=  (-0.0129470987273-0j)
s=  1 force(s,n)=  (-0.0124788240806-0j)
actual force: n=  72 MOL[i].f[n]=  -0.000187882343977
all forces: n= 

s=  0 force(s,n)=  (-0.000187882343977-0j)
s=  1 force(s,n)=  (0.00126760070291-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0139704657282
all forces: n= 

s=  0 force(s,n)=  (-0.0139704657282-0j)
s=  1 force(s,n)=  (-0.012332976564-0j)
actual force: n=  74 MOL[i].f[n]=  0.00582190284873
all forces: n= 

s=  0 force(s,n)=  (0.00582190284873-0j)
s=  1 force(s,n)=  (0.00638834630009-0j)
actual force: n=  75 MOL[i].f[n]=  0.00644763301049
all forces: n= 

s=  0 force(s,n)=  (0.00644763301049-0j)
s=  1 force(s,n)=  (0.00903859940429-0j)
actual force: n=  76 MOL[i].f[n]=  0.033179793957
all forces: n= 

s=  0 force(s,n)=  (0.033179793957-0j)
s=  1 force(s,n)=  (0.0236312792833-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0100587214965
all forces: n= 

s=  0 force(s,n)=  (-0.0100587214965-0j)
s=  1 force(s,n)=  (-0.0135887734187-0j)
half  4.65813485935 -4.78136183986 0.0990662666903 -113.506075553
end  4.65813485935 -3.79069917296 0.0990662666903 0.156232585739
Hopping probability matrix = 

    -0.35734935      1.3573494
     0.56165155     0.43834845
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.65813485935 -4.45621170356 0.0990662666903
n= 0 D(0,1,n)=  -1.64988905008
n= 1 D(0,1,n)=  -0.557360903014
n= 2 D(0,1,n)=  3.5479445502
n= 3 D(0,1,n)=  0.633113163541
n= 4 D(0,1,n)=  0.396344729137
n= 5 D(0,1,n)=  0.726242700657
n= 6 D(0,1,n)=  0.130468207811
n= 7 D(0,1,n)=  -0.163714421915
n= 8 D(0,1,n)=  -1.01155099261
n= 9 D(0,1,n)=  5.71971387925
n= 10 D(0,1,n)=  -2.99218543456
n= 11 D(0,1,n)=  -2.73138842421
n= 12 D(0,1,n)=  -0.103886893356
n= 13 D(0,1,n)=  1.743152716
n= 14 D(0,1,n)=  0.519369067968
n= 15 D(0,1,n)=  -5.24920642293
n= 16 D(0,1,n)=  -0.837664649273
n= 17 D(0,1,n)=  -4.36542677744
n= 18 D(0,1,n)=  -0.27852468644
n= 19 D(0,1,n)=  -0.572044014734
n= 20 D(0,1,n)=  -1.33455971998
n= 21 D(0,1,n)=  0.095270780181
n= 22 D(0,1,n)=  0.319290839005
n= 23 D(0,1,n)=  0.114538844855
n= 24 D(0,1,n)=  -0.243555118922
n= 25 D(0,1,n)=  2.33912464957
n= 26 D(0,1,n)=  2.28594905372
n= 27 D(0,1,n)=  0.213644518894
n= 28 D(0,1,n)=  -0.142974489756
n= 29 D(0,1,n)=  0.236836003435
n= 30 D(0,1,n)=  1.94455003741
n= 31 D(0,1,n)=  1.79314296959
n= 32 D(0,1,n)=  1.63298139186
n= 33 D(0,1,n)=  -3.74477746788
n= 34 D(0,1,n)=  -1.25792607556
n= 35 D(0,1,n)=  -3.8274661296
n= 36 D(0,1,n)=  0.130775381971
n= 37 D(0,1,n)=  1.2176614121
n= 38 D(0,1,n)=  -0.307984833888
n= 39 D(0,1,n)=  -0.875699007651
n= 40 D(0,1,n)=  -2.31186943405
n= 41 D(0,1,n)=  0.707442802303
n= 42 D(0,1,n)=  0.142006875073
n= 43 D(0,1,n)=  0.151036274883
n= 44 D(0,1,n)=  -0.0628227293518
n= 45 D(0,1,n)=  0.788467339366
n= 46 D(0,1,n)=  2.54074731521
n= 47 D(0,1,n)=  3.77431862455
n= 48 D(0,1,n)=  1.63490944248
n= 49 D(0,1,n)=  3.20686524604
n= 50 D(0,1,n)=  -4.24004328816
n= 51 D(0,1,n)=  -1.04936293246
n= 52 D(0,1,n)=  -1.17583100337
n= 53 D(0,1,n)=  1.44373065196
n= 54 D(0,1,n)=  -2.14338583488
n= 55 D(0,1,n)=  1.43223088708
n= 56 D(0,1,n)=  1.45548187443
n= 57 D(0,1,n)=  0.0350913627193
n= 58 D(0,1,n)=  -2.21085948553
n= 59 D(0,1,n)=  5.06188905429
n= 60 D(0,1,n)=  3.31034548468
n= 61 D(0,1,n)=  0.509049265745
n= 62 D(0,1,n)=  -0.750553407428
n= 63 D(0,1,n)=  -0.197143748708
n= 64 D(0,1,n)=  -0.0966962788271
n= 65 D(0,1,n)=  0.162138796289
n= 66 D(0,1,n)=  -1.47331651406
n= 67 D(0,1,n)=  -2.54812020564
n= 68 D(0,1,n)=  -2.49776750212
n= 69 D(0,1,n)=  1.9570763537
n= 70 D(0,1,n)=  -0.473446412102
n= 71 D(0,1,n)=  -0.26549254383
n= 72 D(0,1,n)=  0.180782977659
n= 73 D(0,1,n)=  -0.396428067979
n= 74 D(0,1,n)=  -0.0370211502473
n= 75 D(0,1,n)=  0.0925318726342
n= 76 D(0,1,n)=  0.0884745719527
n= 77 D(0,1,n)=  -0.236785917657
v=  [-0.00011602863982275703, 0.00026201986250192508, -0.00060813545254368307, -0.00015828511760481335, -0.0002396453527825751, 0.00042750912125123086, -0.00013308087835718825, 0.00025342959314872458, 0.00055711684304953597, -0.00065204735295796125, -0.0001073472813753932, 0.00082593784222761491, 0.00016126832286110387, -0.00016853779009438002, -0.00031580982589602568, 0.00096332632698940856, -0.00048724321757173694, -3.7587106229614241e-05, -0.0026651689299107746, 0.0030571507685332399, -0.0030340515188170187, -0.000509297906752045, -0.00014265482994959205, -0.0016359808866523923, 0.0022849240718209392, -0.002329535081758264, 0.00017760912044717709, 0.0010933052100140859, 0.0018129656244094637, -0.0013052439074764529, -0.0022836771255735021, -0.0016983723258291287, 0.00047420160072001897, -0.00022302530082549566, 0.0001687283466447069, 0.00031275635232254248, -0.0023498166941020443, 0.00074216434557411741, -0.001801120492262947, 0.00029750106203797896, -0.00025441457748086847, -0.00082891092379957327, 0.00097128365972949183, -0.0013268404552864237, 0.00052419739148207615, 0.0009161578708690685, -0.00031031246980347133, 6.1958256557404504e-05, 0.00030649245670281218, 0.00045424186540123118, 0.00010973264702898168, 2.3614289462101333e-05, 0.00022031416272912002, -5.585891521481447e-05, -0.00015234593164566471, 9.6712230855609116e-05, 0.00095145991670975876, -0.0018411435245329604, 0.0013309070202957502, -0.00021810243414768438, -0.00031183652389199084, -0.00030409551698541904, -0.00012922206354458479, -0.0015348669238885093, -0.00069666230067729428, 0.0012456202324716181, -0.00016981446569943798, 0.00023345525986185941, -0.0005222980512408162, 0.00070809487773026536, 0.00033587100325962923, -0.00076608434368494779, -0.0015013813171123134, 0.0007110392295011259, -0.00022235910055169112, -0.0014793738728285776, 0.00055064379372410887, -0.001337565749075634]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999685
Pold_max = 1.9997581
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9997581
den_err = 1.9991234
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999924
Pold_max = 1.9999685
den_err = 1.9998684
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999945
Pold_max = 1.9999924
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999997
den_err = 1.9999962
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999945
Pold_max = 1.9999945
den_err = 1.9999962
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999821
Pold_max = 1.9999998
den_err = 0.39999925
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999069
Pold_max = 1.6005196
den_err = 0.31999540
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8738521
Pold_max = 1.5294873
den_err = 0.25598129
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5261133
Pold_max = 1.4528716
den_err = 0.17972005
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5151682
Pold_max = 1.4029345
den_err = 0.12538287
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5081946
Pold_max = 1.3503744
den_err = 0.10217782
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5036691
Pold_max = 1.3759658
den_err = 0.082772107
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5006981
Pold_max = 1.4024115
den_err = 0.066845729
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4987308
Pold_max = 1.4226631
den_err = 0.053892262
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4974190
Pold_max = 1.4382701
den_err = 0.043406648
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4965384
Pold_max = 1.4503622
den_err = 0.034941284
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4959425
Pold_max = 1.4597736
den_err = 0.028117606
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4955350
Pold_max = 1.4671265
den_err = 0.022622435
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4952515
Pold_max = 1.4728897
den_err = 0.018199671
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4950496
Pold_max = 1.4774188
den_err = 0.014641255
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4949007
Pold_max = 1.4809853
den_err = 0.011778819
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4947860
Pold_max = 1.4837982
den_err = 0.0094764452
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4946930
Pold_max = 1.4860187
den_err = 0.0076245826
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4946136
Pold_max = 1.4877721
den_err = 0.0061350228
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4945426
Pold_max = 1.4891563
den_err = 0.0049367916
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4944768
Pold_max = 1.4902478
den_err = 0.0039728071
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4944142
Pold_max = 1.4911067
den_err = 0.0031971743
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4943537
Pold_max = 1.4917807
den_err = 0.0026064192
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4942947
Pold_max = 1.4923074
den_err = 0.0021959268
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4942371
Pold_max = 1.4927167
den_err = 0.0018506538
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4941808
Pold_max = 1.4930323
den_err = 0.0015601951
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4941260
Pold_max = 1.4932733
den_err = 0.0013157984
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4940727
Pold_max = 1.4934548
den_err = 0.0011101071
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4940211
Pold_max = 1.4935890
den_err = 0.00093694016
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4939713
Pold_max = 1.4936857
den_err = 0.00079110688
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4939236
Pold_max = 1.4937528
den_err = 0.00066824871
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4938779
Pold_max = 1.4937965
den_err = 0.00056470644
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4938344
Pold_max = 1.4938219
den_err = 0.00047740810
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4937931
Pold_max = 1.4938331
den_err = 0.00040377447
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4937539
Pold_max = 1.4938334
den_err = 0.00034977907
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4937170
Pold_max = 1.4938253
den_err = 0.00031044428
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4936823
Pold_max = 1.4938110
den_err = 0.00027640722
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4936496
Pold_max = 1.4937922
den_err = 0.00024684785
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4936190
Pold_max = 1.4937702
den_err = 0.00022108458
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4935904
Pold_max = 1.4937461
den_err = 0.00019854976
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4935637
Pold_max = 1.4937207
den_err = 0.00017876959
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4935389
Pold_max = 1.4936946
den_err = 0.00016134776
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4935157
Pold_max = 1.4936685
den_err = 0.00014595188
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4934942
Pold_max = 1.4936425
den_err = 0.00013435085
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4934743
Pold_max = 1.4936172
den_err = 0.00012684112
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4934558
Pold_max = 1.4935926
den_err = 0.00011956440
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4934386
Pold_max = 1.4935689
den_err = 0.00011255193
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4934228
Pold_max = 1.4935463
den_err = 0.00010582503
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4934082
Pold_max = 1.4935248
den_err = 9.9396991e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4933946
Pold_max = 1.4935044
den_err = 9.3274719e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4933822
Pold_max = 1.4934851
den_err = 8.7460040e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4933707
Pold_max = 1.4934670
den_err = 8.1950815e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4933601
Pold_max = 1.4934501
den_err = 7.6741845e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4933503
Pold_max = 1.4934342
den_err = 7.1825614e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4933414
Pold_max = 1.4934194
den_err = 6.7192898e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4933331
Pold_max = 1.4934056
den_err = 6.2833258e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4933255
Pold_max = 1.4933927
den_err = 5.8735431e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4933186
Pold_max = 1.4933808
den_err = 5.4887650e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4933122
Pold_max = 1.4933698
den_err = 5.1277899e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4933063
Pold_max = 1.4933595
den_err = 4.7894106e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4933009
Pold_max = 1.4933501
den_err = 4.4724299e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4932960
Pold_max = 1.4933413
den_err = 4.1756726e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4932915
Pold_max = 1.4933332
den_err = 3.8979939e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4932873
Pold_max = 1.4933258
den_err = 3.6382866e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4932835
Pold_max = 1.4933189
den_err = 3.3954847e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4932800
Pold_max = 1.4933126
den_err = 3.1685675e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4932768
Pold_max = 1.4933068
den_err = 2.9565605e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4932739
Pold_max = 1.4933014
den_err = 2.7585370e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4932712
Pold_max = 1.4932965
den_err = 2.5736177e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4932688
Pold_max = 1.4932920
den_err = 2.4009701e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4932666
Pold_max = 1.4932878
den_err = 2.2398084e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4932645
Pold_max = 1.4932840
den_err = 2.0893911e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4932627
Pold_max = 1.4932805
den_err = 1.9490204e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4932610
Pold_max = 1.4932773
den_err = 1.8180400e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4932594
Pold_max = 1.4932744
den_err = 1.6958334e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4932580
Pold_max = 1.4932717
den_err = 1.5818224e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4932567
Pold_max = 1.4932693
den_err = 1.4754646e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4932555
Pold_max = 1.4932670
den_err = 1.3762522e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4932544
Pold_max = 1.4932649
den_err = 1.2837095e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4932534
Pold_max = 1.4932631
den_err = 1.1973916e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4932525
Pold_max = 1.4932613
den_err = 1.1168824e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4932517
Pold_max = 1.4932598
den_err = 1.0417928e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4932510
Pold_max = 1.4932583
den_err = 9.7175946e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8640000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7910000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.25925
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3530000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.54722
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3080000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.316
actual force: n=  0 MOL[i].f[n]=  -0.0402971257682
all forces: n= 

s=  0 force(s,n)=  (-0.0402971257682-0j)
s=  1 force(s,n)=  (-0.0430053885595-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0324471879832
all forces: n= 

s=  0 force(s,n)=  (-0.0324471879832-0j)
s=  1 force(s,n)=  (-0.0332201765985-0j)
actual force: n=  2 MOL[i].f[n]=  -0.100528799374
all forces: n= 

s=  0 force(s,n)=  (-0.100528799374-0j)
s=  1 force(s,n)=  (-0.0992452714156-0j)
actual force: n=  3 MOL[i].f[n]=  0.107467431023
all forces: n= 

s=  0 force(s,n)=  (0.107467431023-0j)
s=  1 force(s,n)=  (0.106085473069-0j)
actual force: n=  4 MOL[i].f[n]=  0.0379786129727
all forces: n= 

s=  0 force(s,n)=  (0.0379786129727-0j)
s=  1 force(s,n)=  (0.0403773342959-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0165678698186
all forces: n= 

s=  0 force(s,n)=  (-0.0165678698186-0j)
s=  1 force(s,n)=  (-0.0152436174696-0j)
actual force: n=  6 MOL[i].f[n]=  -0.18569760896
all forces: n= 

s=  0 force(s,n)=  (-0.18569760896-0j)
s=  1 force(s,n)=  (-0.194726209188-0j)
actual force: n=  7 MOL[i].f[n]=  -0.118576451675
all forces: n= 

s=  0 force(s,n)=  (-0.118576451675-0j)
s=  1 force(s,n)=  (-0.130860899928-0j)
actual force: n=  8 MOL[i].f[n]=  0.0060322982977
all forces: n= 

s=  0 force(s,n)=  (0.0060322982977-0j)
s=  1 force(s,n)=  (-8.96358202598e-05-0j)
actual force: n=  9 MOL[i].f[n]=  -0.138057217655
all forces: n= 

s=  0 force(s,n)=  (-0.138057217655-0j)
s=  1 force(s,n)=  (-0.13583757617-0j)
actual force: n=  10 MOL[i].f[n]=  0.0129694574138
all forces: n= 

s=  0 force(s,n)=  (0.0129694574138-0j)
s=  1 force(s,n)=  (0.0130313651406-0j)
actual force: n=  11 MOL[i].f[n]=  0.0720693452701
all forces: n= 

s=  0 force(s,n)=  (0.0720693452701-0j)
s=  1 force(s,n)=  (0.070478817625-0j)
actual force: n=  12 MOL[i].f[n]=  0.116088750095
all forces: n= 

s=  0 force(s,n)=  (0.116088750095-0j)
s=  1 force(s,n)=  (0.114369755052-0j)
actual force: n=  13 MOL[i].f[n]=  0.0146516913582
all forces: n= 

s=  0 force(s,n)=  (0.0146516913582-0j)
s=  1 force(s,n)=  (0.0133532061877-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0564610329272
all forces: n= 

s=  0 force(s,n)=  (-0.0564610329272-0j)
s=  1 force(s,n)=  (-0.0559608824117-0j)
actual force: n=  15 MOL[i].f[n]=  0.0921196749729
all forces: n= 

s=  0 force(s,n)=  (0.0921196749729-0j)
s=  1 force(s,n)=  (0.0928173720263-0j)
actual force: n=  16 MOL[i].f[n]=  -0.000420432255978
all forces: n= 

s=  0 force(s,n)=  (-0.000420432255978-0j)
s=  1 force(s,n)=  (0.00123691321126-0j)
actual force: n=  17 MOL[i].f[n]=  0.0636766081886
all forces: n= 

s=  0 force(s,n)=  (0.0636766081886-0j)
s=  1 force(s,n)=  (0.0619731834742-0j)
actual force: n=  18 MOL[i].f[n]=  0.016961230426
all forces: n= 

s=  0 force(s,n)=  (0.016961230426-0j)
s=  1 force(s,n)=  (0.0169267465791-0j)
actual force: n=  19 MOL[i].f[n]=  0.0225466299373
all forces: n= 

s=  0 force(s,n)=  (0.0225466299373-0j)
s=  1 force(s,n)=  (0.0222266972589-0j)
actual force: n=  20 MOL[i].f[n]=  0.020141516516
all forces: n= 

s=  0 force(s,n)=  (0.020141516516-0j)
s=  1 force(s,n)=  (0.0205743373023-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00138593741509
all forces: n= 

s=  0 force(s,n)=  (-0.00138593741509-0j)
s=  1 force(s,n)=  (-0.00199399435386-0j)
actual force: n=  22 MOL[i].f[n]=  0.0201068746436
all forces: n= 

s=  0 force(s,n)=  (0.0201068746436-0j)
s=  1 force(s,n)=  (0.0198046635082-0j)
actual force: n=  23 MOL[i].f[n]=  0.0296341034209
all forces: n= 

s=  0 force(s,n)=  (0.0296341034209-0j)
s=  1 force(s,n)=  (0.029883844021-0j)
actual force: n=  24 MOL[i].f[n]=  0.0359511767352
all forces: n= 

s=  0 force(s,n)=  (0.0359511767352-0j)
s=  1 force(s,n)=  (0.036287640513-0j)
actual force: n=  25 MOL[i].f[n]=  0.023787739586
all forces: n= 

s=  0 force(s,n)=  (0.023787739586-0j)
s=  1 force(s,n)=  (0.024371358955-0j)
actual force: n=  26 MOL[i].f[n]=  0.0515743903674
all forces: n= 

s=  0 force(s,n)=  (0.0515743903674-0j)
s=  1 force(s,n)=  (0.0515031369847-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0301492207478
all forces: n= 

s=  0 force(s,n)=  (-0.0301492207478-0j)
s=  1 force(s,n)=  (-0.0298689897-0j)
actual force: n=  28 MOL[i].f[n]=  0.0083276436312
all forces: n= 

s=  0 force(s,n)=  (0.0083276436312-0j)
s=  1 force(s,n)=  (0.0082478953867-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0101031296246
all forces: n= 

s=  0 force(s,n)=  (-0.0101031296246-0j)
s=  1 force(s,n)=  (-0.00996167029177-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0419135988138
all forces: n= 

s=  0 force(s,n)=  (-0.0419135988138-0j)
s=  1 force(s,n)=  (-0.0418662495479-0j)
actual force: n=  31 MOL[i].f[n]=  0.00197784818666
all forces: n= 

s=  0 force(s,n)=  (0.00197784818666-0j)
s=  1 force(s,n)=  (0.00171852480644-0j)
actual force: n=  32 MOL[i].f[n]=  0.00108772807297
all forces: n= 

s=  0 force(s,n)=  (0.00108772807297-0j)
s=  1 force(s,n)=  (0.00127337868501-0j)
actual force: n=  33 MOL[i].f[n]=  0.0365790315191
all forces: n= 

s=  0 force(s,n)=  (0.0365790315191-0j)
s=  1 force(s,n)=  (0.108628112766-0j)
actual force: n=  34 MOL[i].f[n]=  0.0684736234137
all forces: n= 

s=  0 force(s,n)=  (0.0684736234137-0j)
s=  1 force(s,n)=  (0.0882186260881-0j)
actual force: n=  35 MOL[i].f[n]=  -0.104948261016
all forces: n= 

s=  0 force(s,n)=  (-0.104948261016-0j)
s=  1 force(s,n)=  (-0.0303689444321-0j)
actual force: n=  36 MOL[i].f[n]=  0.00802197271319
all forces: n= 

s=  0 force(s,n)=  (0.00802197271319-0j)
s=  1 force(s,n)=  (-0.00029578848474-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0401534466732
all forces: n= 

s=  0 force(s,n)=  (-0.0401534466732-0j)
s=  1 force(s,n)=  (-0.0446232698739-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0148698164494
all forces: n= 

s=  0 force(s,n)=  (-0.0148698164494-0j)
s=  1 force(s,n)=  (-0.0160211631419-0j)
actual force: n=  39 MOL[i].f[n]=  0.0800612839347
all forces: n= 

s=  0 force(s,n)=  (0.0800612839347-0j)
s=  1 force(s,n)=  (-0.0438022579232-0j)
actual force: n=  40 MOL[i].f[n]=  -0.111962105432
all forces: n= 

s=  0 force(s,n)=  (-0.111962105432-0j)
s=  1 force(s,n)=  (-0.122564522241-0j)
actual force: n=  41 MOL[i].f[n]=  0.0282181533733
all forces: n= 

s=  0 force(s,n)=  (0.0282181533733-0j)
s=  1 force(s,n)=  (-0.000466196166633-0j)
actual force: n=  42 MOL[i].f[n]=  -0.064426838981
all forces: n= 

s=  0 force(s,n)=  (-0.064426838981-0j)
s=  1 force(s,n)=  (-0.0427811646484-0j)
actual force: n=  43 MOL[i].f[n]=  0.108697168619
all forces: n= 

s=  0 force(s,n)=  (0.108697168619-0j)
s=  1 force(s,n)=  (0.105558881145-0j)
actual force: n=  44 MOL[i].f[n]=  0.0253687765954
all forces: n= 

s=  0 force(s,n)=  (0.0253687765954-0j)
s=  1 force(s,n)=  (0.026615348346-0j)
actual force: n=  45 MOL[i].f[n]=  0.0878739501965
all forces: n= 

s=  0 force(s,n)=  (0.0878739501965-0j)
s=  1 force(s,n)=  (0.105717352788-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0721687722765
all forces: n= 

s=  0 force(s,n)=  (-0.0721687722765-0j)
s=  1 force(s,n)=  (-0.0406887322339-0j)
actual force: n=  47 MOL[i].f[n]=  0.0278149737193
all forces: n= 

s=  0 force(s,n)=  (0.0278149737193-0j)
s=  1 force(s,n)=  (-0.053594706712-0j)
actual force: n=  48 MOL[i].f[n]=  -0.153535222111
all forces: n= 

s=  0 force(s,n)=  (-0.153535222111-0j)
s=  1 force(s,n)=  (-0.137995825758-0j)
actual force: n=  49 MOL[i].f[n]=  0.0371947541639
all forces: n= 

s=  0 force(s,n)=  (0.0371947541639-0j)
s=  1 force(s,n)=  (0.0182151803118-0j)
actual force: n=  50 MOL[i].f[n]=  -0.108030622895
all forces: n= 

s=  0 force(s,n)=  (-0.108030622895-0j)
s=  1 force(s,n)=  (-0.106582322205-0j)
actual force: n=  51 MOL[i].f[n]=  -0.130557818179
all forces: n= 

s=  0 force(s,n)=  (-0.130557818179-0j)
s=  1 force(s,n)=  (-0.062350389577-0j)
actual force: n=  52 MOL[i].f[n]=  0.0554804161934
all forces: n= 

s=  0 force(s,n)=  (0.0554804161934-0j)
s=  1 force(s,n)=  (0.0403097399188-0j)
actual force: n=  53 MOL[i].f[n]=  0.0335641071958
all forces: n= 

s=  0 force(s,n)=  (0.0335641071958-0j)
s=  1 force(s,n)=  (0.056522607962-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0303605034737
all forces: n= 

s=  0 force(s,n)=  (-0.0303605034737-0j)
s=  1 force(s,n)=  (-0.0801200997736-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0241678273875
all forces: n= 

s=  0 force(s,n)=  (-0.0241678273875-0j)
s=  1 force(s,n)=  (0.00612608251301-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0161894977208
all forces: n= 

s=  0 force(s,n)=  (-0.0161894977208-0j)
s=  1 force(s,n)=  (-0.0496297342998-0j)
actual force: n=  57 MOL[i].f[n]=  0.0611380638048
all forces: n= 

s=  0 force(s,n)=  (0.0611380638048-0j)
s=  1 force(s,n)=  (0.0645826684929-0j)
actual force: n=  58 MOL[i].f[n]=  0.0203392674554
all forces: n= 

s=  0 force(s,n)=  (0.0203392674554-0j)
s=  1 force(s,n)=  (0.0120850320741-0j)
actual force: n=  59 MOL[i].f[n]=  0.0476982749567
all forces: n= 

s=  0 force(s,n)=  (0.0476982749567-0j)
s=  1 force(s,n)=  (0.0459752176716-0j)
actual force: n=  60 MOL[i].f[n]=  0.086535611316
all forces: n= 

s=  0 force(s,n)=  (0.086535611316-0j)
s=  1 force(s,n)=  (0.0422752604848-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0703224971617
all forces: n= 

s=  0 force(s,n)=  (-0.0703224971617-0j)
s=  1 force(s,n)=  (-0.0509846855968-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0918044377535
all forces: n= 

s=  0 force(s,n)=  (-0.0918044377535-0j)
s=  1 force(s,n)=  (-0.0632704172452-0j)
actual force: n=  63 MOL[i].f[n]=  0.0465534593465
all forces: n= 

s=  0 force(s,n)=  (0.0465534593465-0j)
s=  1 force(s,n)=  (0.0460825046812-0j)
actual force: n=  64 MOL[i].f[n]=  0.013208127652
all forces: n= 

s=  0 force(s,n)=  (0.013208127652-0j)
s=  1 force(s,n)=  (0.00497394372013-0j)
actual force: n=  65 MOL[i].f[n]=  0.0282131650578
all forces: n= 

s=  0 force(s,n)=  (0.0282131650578-0j)
s=  1 force(s,n)=  (0.0272002399264-0j)
actual force: n=  66 MOL[i].f[n]=  0.000356404747768
all forces: n= 

s=  0 force(s,n)=  (0.000356404747768-0j)
s=  1 force(s,n)=  (0.0383835072805-0j)
actual force: n=  67 MOL[i].f[n]=  0.0295978517193
all forces: n= 

s=  0 force(s,n)=  (0.0295978517193-0j)
s=  1 force(s,n)=  (0.00724056484732-0j)
actual force: n=  68 MOL[i].f[n]=  0.0945558903267
all forces: n= 

s=  0 force(s,n)=  (0.0945558903267-0j)
s=  1 force(s,n)=  (0.120682072476-0j)
actual force: n=  69 MOL[i].f[n]=  0.0295540653078
all forces: n= 

s=  0 force(s,n)=  (0.0295540653078-0j)
s=  1 force(s,n)=  (0.0285397096194-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0239312251025
all forces: n= 

s=  0 force(s,n)=  (-0.0239312251025-0j)
s=  1 force(s,n)=  (-0.0161262191474-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0119737148247
all forces: n= 

s=  0 force(s,n)=  (-0.0119737148247-0j)
s=  1 force(s,n)=  (-0.0112569399718-0j)
actual force: n=  72 MOL[i].f[n]=  0.00226319396594
all forces: n= 

s=  0 force(s,n)=  (0.00226319396594-0j)
s=  1 force(s,n)=  (0.00334930999097-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0142623585627
all forces: n= 

s=  0 force(s,n)=  (-0.0142623585627-0j)
s=  1 force(s,n)=  (-0.0130703885049-0j)
actual force: n=  74 MOL[i].f[n]=  0.0099853586927
all forces: n= 

s=  0 force(s,n)=  (0.0099853586927-0j)
s=  1 force(s,n)=  (0.0104722924669-0j)
actual force: n=  75 MOL[i].f[n]=  0.00885579200129
all forces: n= 

s=  0 force(s,n)=  (0.00885579200129-0j)
s=  1 force(s,n)=  (0.0105985203397-0j)
actual force: n=  76 MOL[i].f[n]=  0.0330745975629
all forces: n= 

s=  0 force(s,n)=  (0.0330745975629-0j)
s=  1 force(s,n)=  (0.025042884755-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00815750764684
all forces: n= 

s=  0 force(s,n)=  (-0.00815750764684-0j)
s=  1 force(s,n)=  (-0.0114629753578-0j)
half  4.65496915699 -3.46554903665 0.107467431023 -113.511294095
end  4.65496915699 -2.39087472643 0.107467431023 0.161534700908
Hopping probability matrix = 

     0.43418006     0.56581994
     0.24103865     0.75896135
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.65496915699 -1.93567035759 0.107467431023
n= 0 D(0,1,n)=  1.32806723365
n= 1 D(0,1,n)=  0.372340971933
n= 2 D(0,1,n)=  2.50399678792
n= 3 D(0,1,n)=  -0.955565409349
n= 4 D(0,1,n)=  0.46547874961
n= 5 D(0,1,n)=  2.282034284
n= 6 D(0,1,n)=  -1.7429285176
n= 7 D(0,1,n)=  -0.228457322327
n= 8 D(0,1,n)=  2.26646630494
n= 9 D(0,1,n)=  2.91233400058
n= 10 D(0,1,n)=  2.76060526664
n= 11 D(0,1,n)=  5.0862271702
n= 12 D(0,1,n)=  1.88406278748
n= 13 D(0,1,n)=  3.05860530073
n= 14 D(0,1,n)=  -0.537540766754
n= 15 D(0,1,n)=  -6.2569094543
n= 16 D(0,1,n)=  -1.85017566762
n= 17 D(0,1,n)=  -4.7327242203
n= 18 D(0,1,n)=  0.679887732371
n= 19 D(0,1,n)=  0.475819268769
n= 20 D(0,1,n)=  1.48413345233
n= 21 D(0,1,n)=  -0.0294594698511
n= 22 D(0,1,n)=  -0.0656208499154
n= 23 D(0,1,n)=  0.0714729703527
n= 24 D(0,1,n)=  0.412308221202
n= 25 D(0,1,n)=  -2.4542153008
n= 26 D(0,1,n)=  -2.54408672871
n= 27 D(0,1,n)=  -0.154782054051
n= 28 D(0,1,n)=  1.1636909898
n= 29 D(0,1,n)=  0.0972507091869
n= 30 D(0,1,n)=  0.369233552149
n= 31 D(0,1,n)=  -2.53484559046
n= 32 D(0,1,n)=  -2.46103076287
n= 33 D(0,1,n)=  -5.29710767817
n= 34 D(0,1,n)=  -0.598992096252
n= 35 D(0,1,n)=  1.72920120267
n= 36 D(0,1,n)=  0.546790681332
n= 37 D(0,1,n)=  -0.320207428416
n= 38 D(0,1,n)=  -0.540044445942
n= 39 D(0,1,n)=  2.26396439645
n= 40 D(0,1,n)=  -0.724917756102
n= 41 D(0,1,n)=  -4.97227229452
n= 42 D(0,1,n)=  0.260343581383
n= 43 D(0,1,n)=  -0.000472335870423
n= 44 D(0,1,n)=  0.144865646035
n= 45 D(0,1,n)=  3.57056388911
n= 46 D(0,1,n)=  -0.181715223232
n= 47 D(0,1,n)=  1.18959230797
n= 48 D(0,1,n)=  3.21626805564
n= 49 D(0,1,n)=  0.731599812751
n= 50 D(0,1,n)=  0.208452423013
n= 51 D(0,1,n)=  -3.6932367846
n= 52 D(0,1,n)=  -2.08590802663
n= 53 D(0,1,n)=  1.00903200606
n= 54 D(0,1,n)=  1.88181880353
n= 55 D(0,1,n)=  -2.71247219235
n= 56 D(0,1,n)=  -3.12171080259
n= 57 D(0,1,n)=  -2.89052837138
n= 58 D(0,1,n)=  3.27676317142
n= 59 D(0,1,n)=  -3.72216541156
n= 60 D(0,1,n)=  -0.909927534842
n= 61 D(0,1,n)=  2.67119156479
n= 62 D(0,1,n)=  -3.1900553908
n= 63 D(0,1,n)=  0.332782214888
n= 64 D(0,1,n)=  -0.462196982873
n= 65 D(0,1,n)=  -0.0363191024387
n= 66 D(0,1,n)=  4.41564927231
n= 67 D(0,1,n)=  -0.629786739092
n= 68 D(0,1,n)=  8.89187918214
n= 69 D(0,1,n)=  -1.57330562195
n= 70 D(0,1,n)=  0.41378248042
n= 71 D(0,1,n)=  -1.07792913203
n= 72 D(0,1,n)=  -0.364254739881
n= 73 D(0,1,n)=  -0.476251594511
n= 74 D(0,1,n)=  -0.0385832214781
n= 75 D(0,1,n)=  -0.206068786093
n= 76 D(0,1,n)=  -0.0636424704144
n= 77 D(0,1,n)=  0.00985783318281
v=  [-0.00018173493086598715, 0.00022427877155250516, -0.00075444762892336607, -3.9325041767771364e-05, -0.00021508050182086796, 0.00036272280122623391, -0.00026478932698671491, 0.00015008334657140912, 0.0005133140006936518, -0.00084152540901945066, -0.00015556453572463752, 0.00078110672130878923, 0.00022631985482618957, -0.00022170217200825437, -0.00035569005092085892, 0.0011836119000058992, -0.00044737160851402417, 0.00012355350934337552, -0.0026568172026551168, 0.0031792081121538277, -0.0031995964248936692, -0.00051674606006581734, 9.3223092924796328e-05, -0.0013319423534441819, 0.0025693570706901599, -0.0014343073629027598, 0.0013985969858110905, 0.0008052588751288691, 0.0016019060650824429, -0.0014404310019584016, -0.0028356393383786897, -0.0010196419043025453, 0.0011241052706312017, -9.554251453838926e-05, 0.00023354008836859338, 0.00019828691553509326, -0.0024042617044108083, 0.00038811068862762871, -0.0018229637726886762, 0.00031797433972852412, -0.00032859065870880709, -0.00071403787406890368, 0.00020249495177265784, -0.00014354238512408486, 0.00076277928286381418, 0.00091874133363298858, -0.00037228333128901841, 6.1483764256969282e-05, 9.6262664094201418e-05, 0.0004723004824090709, 6.5136074720390209e-06, -1.5290855583714138e-05, 0.00031637896612457463, -4.7153114917718036e-05, -0.00022102372783336247, 0.00013365275452780872, 0.0010045925804463922, -0.00042623363263025654, 0.00070274519488674201, 0.0012661304107573922, -0.00021299017972110091, -0.00042645268736903866, -0.00014367494951461428, -0.0011144089462465001, -0.00043305863589578628, 0.0015621386716143735, -0.00026556350270674132, 0.00027419498652461033, -0.0006293906462004128, 0.0014376987467658361, -3.1901985509366447e-05, -0.0006169477079663191, -0.0013823071294682238, 0.00067926879559014088, -0.00010366448459302759, -0.0013295512084443809, 0.0009271632789688123, -0.0014289165491019095]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999677
Pold_max = 1.9997982
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9997982
den_err = 1.9991158
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999929
Pold_max = 1.9999677
den_err = 1.9998667
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999952
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999948
Pold_max = 1.9999929
den_err = 1.9999952
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999962
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999948
Pold_max = 1.9999948
den_err = 1.9999962
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999831
Pold_max = 1.9999997
den_err = 0.39999924
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999099
Pold_max = 1.6004782
den_err = 0.31999564
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8721291
Pold_max = 1.5164789
den_err = 0.25598188
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5221195
Pold_max = 1.4594082
den_err = 0.17919511
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5107548
Pold_max = 1.4082071
den_err = 0.12471221
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5034782
Pold_max = 1.3548677
den_err = 0.10164450
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4987316
Pold_max = 1.3737875
den_err = 0.082343789
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4955975
Pold_max = 1.3997257
den_err = 0.066498914
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4935075
Pold_max = 1.4195269
den_err = 0.053609885
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4921017
Pold_max = 1.4347410
den_err = 0.043175865
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4911475
Pold_max = 1.4464943
den_err = 0.034752128
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4904931
Pold_max = 1.4556158
den_err = 0.027962181
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4900379
Pold_max = 1.4627221
den_err = 0.022494413
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4897152
Pold_max = 1.4682763
den_err = 0.018093944
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4894804
Pold_max = 1.4726286
den_err = 0.014553687
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4893035
Pold_max = 1.4760460
den_err = 0.011706055
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4891646
Pold_max = 1.4787328
den_err = 0.0094157633
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4890506
Pold_max = 1.4808470
den_err = 0.0075737717
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4889528
Pold_max = 1.4825105
den_err = 0.0060922885
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4888654
Pold_max = 1.4838185
den_err = 0.0049006769
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4887850
Pold_max = 1.4848454
den_err = 0.0039421293
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4887093
Pold_max = 1.4856494
den_err = 0.0031709731
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4886369
Pold_max = 1.4862765
den_err = 0.0026403907
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4885673
Pold_max = 1.4867630
den_err = 0.0022225048
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4884999
Pold_max = 1.4871378
den_err = 0.0018712522
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4884347
Pold_max = 1.4874237
den_err = 0.0015759740
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4883717
Pold_max = 1.4876389
den_err = 0.0013277073
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4883110
Pold_max = 1.4877981
den_err = 0.0011189214
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4882526
Pold_max = 1.4879128
den_err = 0.00094329180
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4881966
Pold_max = 1.4879925
den_err = 0.00079550955
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4881431
Pold_max = 1.4880445
den_err = 0.00067111906
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4880921
Pold_max = 1.4880749
den_err = 0.00056638154
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4880437
Pold_max = 1.4880885
den_err = 0.00047815984
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4879979
Pold_max = 1.4880892
den_err = 0.00040382154
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4879546
Pold_max = 1.4880801
den_err = 0.00035145452
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4879139
Pold_max = 1.4880637
den_err = 0.00031177079
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4878756
Pold_max = 1.4880419
den_err = 0.00027744243
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4878396
Pold_max = 1.4880163
den_err = 0.00024764056
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4878060
Pold_max = 1.4879881
den_err = 0.00022167601
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4877746
Pold_max = 1.4879584
den_err = 0.00019897471
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4877453
Pold_max = 1.4879279
den_err = 0.00017905741
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4877181
Pold_max = 1.4878973
den_err = 0.00016152315
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4876927
Pold_max = 1.4878669
den_err = 0.00014603565
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4876691
Pold_max = 1.4878371
den_err = 0.00013584099
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4876473
Pold_max = 1.4878082
den_err = 0.00012819512
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4876270
Pold_max = 1.4877804
den_err = 0.00012079392
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4876083
Pold_max = 1.4877538
den_err = 0.00011366771
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4875909
Pold_max = 1.4877284
den_err = 0.00010683695
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4875749
Pold_max = 1.4877044
den_err = 0.00010031414
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4875601
Pold_max = 1.4876817
den_err = 9.4105457e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4875464
Pold_max = 1.4876603
den_err = 8.8212033e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4875338
Pold_max = 1.4876403
den_err = 8.2631099e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4875222
Pold_max = 1.4876215
den_err = 7.7356869e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4875114
Pold_max = 1.4876040
den_err = 7.2381286e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4875016
Pold_max = 1.4875876
den_err = 6.7694626e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4874925
Pold_max = 1.4875724
den_err = 6.3285984e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4874842
Pold_max = 1.4875582
den_err = 5.9143674e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4874765
Pold_max = 1.4875451
den_err = 5.5255536e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4874694
Pold_max = 1.4875329
den_err = 5.1609193e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4874630
Pold_max = 1.4875216
den_err = 4.8192240e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4874570
Pold_max = 1.4875112
den_err = 4.4992403e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4874515
Pold_max = 1.4875015
den_err = 4.1997648e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4874465
Pold_max = 1.4874926
den_err = 3.9196273e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4874419
Pold_max = 1.4874844
den_err = 3.6576970e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4874377
Pold_max = 1.4874768
den_err = 3.4128867e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4874338
Pold_max = 1.4874699
den_err = 3.1841558e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4874303
Pold_max = 1.4874634
den_err = 2.9705121e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4874270
Pold_max = 1.4874575
den_err = 2.7710124e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4874241
Pold_max = 1.4874521
den_err = 2.5847624e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4874213
Pold_max = 1.4874471
den_err = 2.4109164e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4874188
Pold_max = 1.4874425
den_err = 2.2486758e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4874166
Pold_max = 1.4874382
den_err = 2.0972881e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4874145
Pold_max = 1.4874344
den_err = 1.9560449e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4874126
Pold_max = 1.4874308
den_err = 1.8242808e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4874108
Pold_max = 1.4874275
den_err = 1.7013708e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4874092
Pold_max = 1.4874245
den_err = 1.5867289e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4874077
Pold_max = 1.4874218
den_err = 1.4798057e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4874064
Pold_max = 1.4874193
den_err = 1.3800869e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4874052
Pold_max = 1.4874170
den_err = 1.2870913e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4874041
Pold_max = 1.4874149
den_err = 1.2003685e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4874031
Pold_max = 1.4874129
den_err = 1.1194977e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4874021
Pold_max = 1.4874112
den_err = 1.0440857e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4874013
Pold_max = 1.4874095
den_err = 9.7376491e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.0840000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1510000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.45793
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.8080000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.75629
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7930000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.836
actual force: n=  0 MOL[i].f[n]=  -0.0511249119904
all forces: n= 

s=  0 force(s,n)=  (-0.0511249119904-0j)
s=  1 force(s,n)=  (-0.0537414105453-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0277240204291
all forces: n= 

s=  0 force(s,n)=  (-0.0277240204291-0j)
s=  1 force(s,n)=  (-0.0290776794423-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0807722271746
all forces: n= 

s=  0 force(s,n)=  (-0.0807722271746-0j)
s=  1 force(s,n)=  (-0.0809564665157-0j)
actual force: n=  3 MOL[i].f[n]=  0.109509346751
all forces: n= 

s=  0 force(s,n)=  (0.109509346751-0j)
s=  1 force(s,n)=  (0.106925773497-0j)
actual force: n=  4 MOL[i].f[n]=  0.0259656671721
all forces: n= 

s=  0 force(s,n)=  (0.0259656671721-0j)
s=  1 force(s,n)=  (0.0274471386961-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0419252234374
all forces: n= 

s=  0 force(s,n)=  (-0.0419252234374-0j)
s=  1 force(s,n)=  (-0.0398488894227-0j)
actual force: n=  6 MOL[i].f[n]=  -0.180744801626
all forces: n= 

s=  0 force(s,n)=  (-0.180744801626-0j)
s=  1 force(s,n)=  (-0.188802271868-0j)
actual force: n=  7 MOL[i].f[n]=  -0.120554030994
all forces: n= 

s=  0 force(s,n)=  (-0.120554030994-0j)
s=  1 force(s,n)=  (-0.13222450981-0j)
actual force: n=  8 MOL[i].f[n]=  0.000162329766198
all forces: n= 

s=  0 force(s,n)=  (0.000162329766198-0j)
s=  1 force(s,n)=  (-0.00766350449349-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0874104070077
all forces: n= 

s=  0 force(s,n)=  (-0.0874104070077-0j)
s=  1 force(s,n)=  (-0.0855122826062-0j)
actual force: n=  10 MOL[i].f[n]=  0.0126957023361
all forces: n= 

s=  0 force(s,n)=  (0.0126957023361-0j)
s=  1 force(s,n)=  (0.0135283512419-0j)
actual force: n=  11 MOL[i].f[n]=  0.0439159333662
all forces: n= 

s=  0 force(s,n)=  (0.0439159333662-0j)
s=  1 force(s,n)=  (0.0433161664713-0j)
actual force: n=  12 MOL[i].f[n]=  0.098950663534
all forces: n= 

s=  0 force(s,n)=  (0.098950663534-0j)
s=  1 force(s,n)=  (0.0980205507538-0j)
actual force: n=  13 MOL[i].f[n]=  0.0426226954302
all forces: n= 

s=  0 force(s,n)=  (0.0426226954302-0j)
s=  1 force(s,n)=  (0.0419628548326-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0164912912354
all forces: n= 

s=  0 force(s,n)=  (-0.0164912912354-0j)
s=  1 force(s,n)=  (-0.0164464404327-0j)
actual force: n=  15 MOL[i].f[n]=  0.035344120299
all forces: n= 

s=  0 force(s,n)=  (0.035344120299-0j)
s=  1 force(s,n)=  (0.0359530931566-0j)
actual force: n=  16 MOL[i].f[n]=  -0.00830455957413
all forces: n= 

s=  0 force(s,n)=  (-0.00830455957413-0j)
s=  1 force(s,n)=  (-0.00709555210903-0j)
actual force: n=  17 MOL[i].f[n]=  0.0822396543614
all forces: n= 

s=  0 force(s,n)=  (0.0822396543614-0j)
s=  1 force(s,n)=  (0.0819598276519-0j)
actual force: n=  18 MOL[i].f[n]=  0.0233803693933
all forces: n= 

s=  0 force(s,n)=  (0.0233803693933-0j)
s=  1 force(s,n)=  (0.0232544487521-0j)
actual force: n=  19 MOL[i].f[n]=  0.0248605180735
all forces: n= 

s=  0 force(s,n)=  (0.0248605180735-0j)
s=  1 force(s,n)=  (0.0246450207844-0j)
actual force: n=  20 MOL[i].f[n]=  0.021089055184
all forces: n= 

s=  0 force(s,n)=  (0.021089055184-0j)
s=  1 force(s,n)=  (0.021452191304-0j)
actual force: n=  21 MOL[i].f[n]=  0.0040930260044
all forces: n= 

s=  0 force(s,n)=  (0.0040930260044-0j)
s=  1 force(s,n)=  (0.00348885273534-0j)
actual force: n=  22 MOL[i].f[n]=  0.0322844229727
all forces: n= 

s=  0 force(s,n)=  (0.0322844229727-0j)
s=  1 force(s,n)=  (0.0319967847874-0j)
actual force: n=  23 MOL[i].f[n]=  0.0426489039839
all forces: n= 

s=  0 force(s,n)=  (0.0426489039839-0j)
s=  1 force(s,n)=  (0.0428690646232-0j)
actual force: n=  24 MOL[i].f[n]=  0.0115718963778
all forces: n= 

s=  0 force(s,n)=  (0.0115718963778-0j)
s=  1 force(s,n)=  (0.0119563639511-0j)
actual force: n=  25 MOL[i].f[n]=  0.0134098603511
all forces: n= 

s=  0 force(s,n)=  (0.0134098603511-0j)
s=  1 force(s,n)=  (0.0139008855225-0j)
actual force: n=  26 MOL[i].f[n]=  0.0467325211259
all forces: n= 

s=  0 force(s,n)=  (0.0467325211259-0j)
s=  1 force(s,n)=  (0.0467477154043-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0300968085004
all forces: n= 

s=  0 force(s,n)=  (-0.0300968085004-0j)
s=  1 force(s,n)=  (-0.0298341887756-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0025117593506
all forces: n= 

s=  0 force(s,n)=  (-0.0025117593506-0j)
s=  1 force(s,n)=  (-0.00255355308941-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0145634475554
all forces: n= 

s=  0 force(s,n)=  (-0.0145634475554-0j)
s=  1 force(s,n)=  (-0.0144534181108-0j)
actual force: n=  30 MOL[i].f[n]=  0.00152297860714
all forces: n= 

s=  0 force(s,n)=  (0.00152297860714-0j)
s=  1 force(s,n)=  (0.0014264021198-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00130671855527
all forces: n= 

s=  0 force(s,n)=  (-0.00130671855527-0j)
s=  1 force(s,n)=  (-0.00145781725197-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0280064125549
all forces: n= 

s=  0 force(s,n)=  (-0.0280064125549-0j)
s=  1 force(s,n)=  (-0.0278529247928-0j)
actual force: n=  33 MOL[i].f[n]=  0.0221005941406
all forces: n= 

s=  0 force(s,n)=  (0.0221005941406-0j)
s=  1 force(s,n)=  (0.0965479363624-0j)
actual force: n=  34 MOL[i].f[n]=  0.0749795173808
all forces: n= 

s=  0 force(s,n)=  (0.0749795173808-0j)
s=  1 force(s,n)=  (0.0953063451719-0j)
actual force: n=  35 MOL[i].f[n]=  -0.116088055726
all forces: n= 

s=  0 force(s,n)=  (-0.116088055726-0j)
s=  1 force(s,n)=  (-0.0381690026237-0j)
actual force: n=  36 MOL[i].f[n]=  0.0143132432862
all forces: n= 

s=  0 force(s,n)=  (0.0143132432862-0j)
s=  1 force(s,n)=  (0.00537646819245-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0494606236729
all forces: n= 

s=  0 force(s,n)=  (-0.0494606236729-0j)
s=  1 force(s,n)=  (-0.0542883077151-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0115086914462
all forces: n= 

s=  0 force(s,n)=  (-0.0115086914462-0j)
s=  1 force(s,n)=  (-0.0128936059104-0j)
actual force: n=  39 MOL[i].f[n]=  0.081430255706
all forces: n= 

s=  0 force(s,n)=  (0.081430255706-0j)
s=  1 force(s,n)=  (-0.0366119391646-0j)
actual force: n=  40 MOL[i].f[n]=  -0.108476447849
all forces: n= 

s=  0 force(s,n)=  (-0.108476447849-0j)
s=  1 force(s,n)=  (-0.125844999581-0j)
actual force: n=  41 MOL[i].f[n]=  0.0491251406728
all forces: n= 

s=  0 force(s,n)=  (0.0491251406728-0j)
s=  1 force(s,n)=  (0.0110857654556-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0632787573388
all forces: n= 

s=  0 force(s,n)=  (-0.0632787573388-0j)
s=  1 force(s,n)=  (-0.0474237923607-0j)
actual force: n=  43 MOL[i].f[n]=  0.106491586804
all forces: n= 

s=  0 force(s,n)=  (0.106491586804-0j)
s=  1 force(s,n)=  (0.111958236161-0j)
actual force: n=  44 MOL[i].f[n]=  0.0209707146261
all forces: n= 

s=  0 force(s,n)=  (0.0209707146261-0j)
s=  1 force(s,n)=  (0.0254025044587-0j)
actual force: n=  45 MOL[i].f[n]=  0.0642208888003
all forces: n= 

s=  0 force(s,n)=  (0.0642208888003-0j)
s=  1 force(s,n)=  (0.0875642811087-0j)
actual force: n=  46 MOL[i].f[n]=  -0.070750234813
all forces: n= 

s=  0 force(s,n)=  (-0.070750234813-0j)
s=  1 force(s,n)=  (-0.0465958363215-0j)
actual force: n=  47 MOL[i].f[n]=  0.0134064903046
all forces: n= 

s=  0 force(s,n)=  (0.0134064903046-0j)
s=  1 force(s,n)=  (-0.036397143009-0j)
actual force: n=  48 MOL[i].f[n]=  -0.1408071827
all forces: n= 

s=  0 force(s,n)=  (-0.1408071827-0j)
s=  1 force(s,n)=  (-0.106567831145-0j)
actual force: n=  49 MOL[i].f[n]=  0.0415318450889
all forces: n= 

s=  0 force(s,n)=  (0.0415318450889-0j)
s=  1 force(s,n)=  (0.0217420979724-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0870585777907
all forces: n= 

s=  0 force(s,n)=  (-0.0870585777907-0j)
s=  1 force(s,n)=  (-0.107938055046-0j)
actual force: n=  51 MOL[i].f[n]=  -0.137841936585
all forces: n= 

s=  0 force(s,n)=  (-0.137841936585-0j)
s=  1 force(s,n)=  (-0.0597217099235-0j)
actual force: n=  52 MOL[i].f[n]=  0.0539983332372
all forces: n= 

s=  0 force(s,n)=  (0.0539983332372-0j)
s=  1 force(s,n)=  (0.0437021986578-0j)
actual force: n=  53 MOL[i].f[n]=  0.043546332203
all forces: n= 

s=  0 force(s,n)=  (0.043546332203-0j)
s=  1 force(s,n)=  (0.0251485491067-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0117499818862
all forces: n= 

s=  0 force(s,n)=  (-0.0117499818862-0j)
s=  1 force(s,n)=  (-0.0723733014044-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0203010588672
all forces: n= 

s=  0 force(s,n)=  (-0.0203010588672-0j)
s=  1 force(s,n)=  (0.011199669541-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0631933013837
all forces: n= 

s=  0 force(s,n)=  (-0.0631933013837-0j)
s=  1 force(s,n)=  (-0.0565691874526-0j)
actual force: n=  57 MOL[i].f[n]=  0.0585963014597
all forces: n= 

s=  0 force(s,n)=  (0.0585963014597-0j)
s=  1 force(s,n)=  (0.0613377435805-0j)
actual force: n=  58 MOL[i].f[n]=  0.0189781424999
all forces: n= 

s=  0 force(s,n)=  (0.0189781424999-0j)
s=  1 force(s,n)=  (0.0108026663221-0j)
actual force: n=  59 MOL[i].f[n]=  0.0397155432946
all forces: n= 

s=  0 force(s,n)=  (0.0397155432946-0j)
s=  1 force(s,n)=  (0.0386088087497-0j)
actual force: n=  60 MOL[i].f[n]=  0.0867459270099
all forces: n= 

s=  0 force(s,n)=  (0.0867459270099-0j)
s=  1 force(s,n)=  (0.0334118738247-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0668353065173
all forces: n= 

s=  0 force(s,n)=  (-0.0668353065173-0j)
s=  1 force(s,n)=  (-0.0399753072137-0j)
actual force: n=  62 MOL[i].f[n]=  -0.09395813513
all forces: n= 

s=  0 force(s,n)=  (-0.09395813513-0j)
s=  1 force(s,n)=  (-0.0445707104316-0j)
actual force: n=  63 MOL[i].f[n]=  0.0585621600601
all forces: n= 

s=  0 force(s,n)=  (0.0585621600601-0j)
s=  1 force(s,n)=  (0.0584748343112-0j)
actual force: n=  64 MOL[i].f[n]=  0.0103412123019
all forces: n= 

s=  0 force(s,n)=  (0.0103412123019-0j)
s=  1 force(s,n)=  (-0.00289624309051-0j)
actual force: n=  65 MOL[i].f[n]=  0.0287576934101
all forces: n= 

s=  0 force(s,n)=  (0.0287576934101-0j)
s=  1 force(s,n)=  (0.0265794906744-0j)
actual force: n=  66 MOL[i].f[n]=  0.00993403902092
all forces: n= 

s=  0 force(s,n)=  (0.00993403902092-0j)
s=  1 force(s,n)=  (0.0335435559838-0j)
actual force: n=  67 MOL[i].f[n]=  0.0222407231346
all forces: n= 

s=  0 force(s,n)=  (0.0222407231346-0j)
s=  1 force(s,n)=  (-0.0020910775233-0j)
actual force: n=  68 MOL[i].f[n]=  0.126744087066
all forces: n= 

s=  0 force(s,n)=  (0.126744087066-0j)
s=  1 force(s,n)=  (0.128496529628-0j)
actual force: n=  69 MOL[i].f[n]=  0.00981352190237
all forces: n= 

s=  0 force(s,n)=  (0.00981352190237-0j)
s=  1 force(s,n)=  (0.00936535528514-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0208933576507
all forces: n= 

s=  0 force(s,n)=  (-0.0208933576507-0j)
s=  1 force(s,n)=  (-0.0160145235829-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0131896108782
all forces: n= 

s=  0 force(s,n)=  (-0.0131896108782-0j)
s=  1 force(s,n)=  (-0.0123205746626-0j)
actual force: n=  72 MOL[i].f[n]=  0.00386578285116
all forces: n= 

s=  0 force(s,n)=  (0.00386578285116-0j)
s=  1 force(s,n)=  (0.00421328925583-0j)
actual force: n=  73 MOL[i].f[n]=  -0.014816886474
all forces: n= 

s=  0 force(s,n)=  (-0.014816886474-0j)
s=  1 force(s,n)=  (-0.0125883260577-0j)
actual force: n=  74 MOL[i].f[n]=  0.0117668532287
all forces: n= 

s=  0 force(s,n)=  (0.0117668532287-0j)
s=  1 force(s,n)=  (0.011919240731-0j)
actual force: n=  75 MOL[i].f[n]=  0.00909967243028
all forces: n= 

s=  0 force(s,n)=  (0.00909967243028-0j)
s=  1 force(s,n)=  (0.0097279049231-0j)
actual force: n=  76 MOL[i].f[n]=  0.0315347779635
all forces: n= 

s=  0 force(s,n)=  (0.0315347779635-0j)
s=  1 force(s,n)=  (0.0245114830972-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00406627828034
all forces: n= 

s=  0 force(s,n)=  (-0.00406627828034-0j)
s=  1 force(s,n)=  (-0.00750593135522-0j)
half  4.65418265616 -0.860996047367 0.109509346751 -113.521224871
end  4.65418265616 0.234097420145 0.109509346751 0.171387822497
Hopping probability matrix = 

     0.63971434     0.36028566
     0.18419055     0.81580945
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.65418265616 -0.056527451902 0.109509346751
n= 0 D(0,1,n)=  -2.80591158742
n= 1 D(0,1,n)=  -5.33068467192
n= 2 D(0,1,n)=  -0.997041343631
n= 3 D(0,1,n)=  0.874414598632
n= 4 D(0,1,n)=  1.68716404322
n= 5 D(0,1,n)=  2.72775362784
n= 6 D(0,1,n)=  -0.608983936061
n= 7 D(0,1,n)=  -1.89295124105
n= 8 D(0,1,n)=  0.182125937974
n= 9 D(0,1,n)=  1.46954564949
n= 10 D(0,1,n)=  7.71769940981
n= 11 D(0,1,n)=  1.36196826563
n= 12 D(0,1,n)=  -4.08680267512
n= 13 D(0,1,n)=  -14.0465214161
n= 14 D(0,1,n)=  6.62257550804
n= 15 D(0,1,n)=  3.92639782278
n= 16 D(0,1,n)=  10.9292279937
n= 17 D(0,1,n)=  -2.17998254205
n= 18 D(0,1,n)=  0.276193631648
n= 19 D(0,1,n)=  0.217377424892
n= 20 D(0,1,n)=  -1.86165164561
n= 21 D(0,1,n)=  -0.00302785930463
n= 22 D(0,1,n)=  0.0513533986075
n= 23 D(0,1,n)=  -0.0528100597882
n= 24 D(0,1,n)=  1.29192968595
n= 25 D(0,1,n)=  -3.45025895464
n= 26 D(0,1,n)=  -2.77500317046
n= 27 D(0,1,n)=  -0.0440023510235
n= 28 D(0,1,n)=  1.02816339332
n= 29 D(0,1,n)=  -0.670246097147
n= 30 D(0,1,n)=  -0.840671077132
n= 31 D(0,1,n)=  3.43387184765
n= 32 D(0,1,n)=  0.327068189121
n= 33 D(0,1,n)=  -7.85635988269
n= 34 D(0,1,n)=  2.24077341994
n= 35 D(0,1,n)=  -3.4283822277
n= 36 D(0,1,n)=  -0.661906104893
n= 37 D(0,1,n)=  -0.603354750678
n= 38 D(0,1,n)=  1.12475034207
n= 39 D(0,1,n)=  9.46883142042
n= 40 D(0,1,n)=  -2.69670928353
n= 41 D(0,1,n)=  4.79806268545
n= 42 D(0,1,n)=  0.110930011187
n= 43 D(0,1,n)=  0.39088572076
n= 44 D(0,1,n)=  0.109100863547
n= 45 D(0,1,n)=  -3.7674874625
n= 46 D(0,1,n)=  0.181947387531
n= 47 D(0,1,n)=  -5.48206305446
n= 48 D(0,1,n)=  1.45409887937
n= 49 D(0,1,n)=  -0.278254560711
n= 50 D(0,1,n)=  -1.7893276459
n= 51 D(0,1,n)=  0.993788448443
n= 52 D(0,1,n)=  -2.17842874574
n= 53 D(0,1,n)=  -0.0095478759741
n= 54 D(0,1,n)=  5.35122425333
n= 55 D(0,1,n)=  -2.91014192712
n= 56 D(0,1,n)=  6.86509322328
n= 57 D(0,1,n)=  5.76973068476
n= 58 D(0,1,n)=  4.11829468923
n= 59 D(0,1,n)=  -2.22275863478
n= 60 D(0,1,n)=  -0.40929977153
n= 61 D(0,1,n)=  2.93154431064
n= 62 D(0,1,n)=  -0.335960896845
n= 63 D(0,1,n)=  0.392288089587
n= 64 D(0,1,n)=  -0.629791701495
n= 65 D(0,1,n)=  0.438768345446
n= 66 D(0,1,n)=  -12.0335461196
n= 67 D(0,1,n)=  0.276378544184
n= 68 D(0,1,n)=  -3.66476517074
n= 69 D(0,1,n)=  1.87078931623
n= 70 D(0,1,n)=  -0.539552740715
n= 71 D(0,1,n)=  1.20996630761
n= 72 D(0,1,n)=  -0.108811508931
n= 73 D(0,1,n)=  -0.573998357784
n= 74 D(0,1,n)=  -0.469057798469
n= 75 D(0,1,n)=  -0.0233521556744
n= 76 D(0,1,n)=  -0.0740332319739
n= 77 D(0,1,n)=  0.171364867546
v=  [-0.0001858415267986955, 0.00027987545508465758, -0.00081309577760571941, 4.7435353585355984e-05, -0.00021697327625445442, 0.00028301662728597504, -0.00042065107939749451, 6.8695677311130595e-05, 0.00051069753948750519, -0.00094368118241714685, -0.0002611251103816234, 0.00080054772204579477, 0.00037874842392408641, 3.0464628398450742e-05, -0.00047128787180167239, 0.0011562936549204584, -0.00062086776853391304, 0.00023177063577150238, -0.0024522812647444266, 0.0034104948705714986, -0.0026332851518310707, -0.00047164549936352506, 0.00043535174008834651, -0.00085815346365805754, 0.0024616197700773343, -0.00066422024692001512, 0.0024092558629303863, 0.0004856128144287528, 0.001388580156724419, -0.0014777137374753658, -0.0026669919972044614, -0.0016550212742638211, 0.00076009007459953472, 2.4037386405723218e-05, 0.00026310363101833247, 0.00015198201962474283, -0.0021287284468799969, -4.1130059243075317e-05, -0.0021516935460368009, 0.00025850131765923785, -0.00037845767533351688, -0.00073801523997960819, -0.00050636456841581261, 0.00094491771402223314, 0.00097131151123755032, 0.0010345976872105905, -0.00043967414046891122, 0.00015695024457373471, -5.4435393966441586e-05, 0.00051446292126283493, -4.5849754888681473e-05, -0.00015629252727326559, 0.00039877468342816385, -7.2295634913556403e-06, -0.00031299083812217618, 0.00015928532526216229, 0.00084265198920377492, -0.00083210006911605035, 0.00016436206915121409, 0.002100513108450202, -0.00012753635799441664, -0.00053200729643882621, -0.00022440360352003454, -0.00054791738793653173, -0.0002065703873474808, 0.0017957988622461769, -7.3814850716384837e-05, 0.00029031585614512975, -0.00045798010084307676, 0.0012061110750237432, -0.00016172741521617651, -0.00097938917642866052, -0.0013205448412166303, 0.00062181703549484186, 0.00010926667999035113, -0.0012262765050354623, 0.0012838132741144817, -0.0015041765668584227]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999669
Pold_max = 1.9998336
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9998336
den_err = 1.9990196
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999932
Pold_max = 1.9999669
den_err = 1.9998663
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999949
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999951
Pold_max = 1.9999932
den_err = 1.9999950
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999961
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999951
Pold_max = 1.9999951
den_err = 1.9999961
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999841
Pold_max = 1.9999997
den_err = 0.39999922
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999136
Pold_max = 1.6004654
den_err = 0.31999588
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8723161
Pold_max = 1.5215306
den_err = 0.25598262
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5155975
Pold_max = 1.4638726
den_err = 0.17910860
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5038005
Pold_max = 1.4114270
den_err = 0.12395519
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4961919
Pold_max = 1.3573813
den_err = 0.10104797
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4911907
Pold_max = 1.3702241
den_err = 0.081868836
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4878599
Pold_max = 1.3954177
den_err = 0.066116893
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4856164
Pold_max = 1.4145723
den_err = 0.053300228
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4840891
Pold_max = 1.4292298
den_err = 0.042923400
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4830374
Pold_max = 1.4405071
den_err = 0.034545330
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4823036
Pold_max = 1.4492235
den_err = 0.027792098
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4817829
Pold_max = 1.4559863
den_err = 0.022353984
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4814054
Pold_max = 1.4612497
den_err = 0.017977544
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4811242
Pold_max = 1.4653564
den_err = 0.014456810
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4809077
Pold_max = 1.4685662
den_err = 0.011625076
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4807346
Pold_max = 1.4710778
den_err = 0.0093477577
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4805908
Pold_max = 1.4730438
den_err = 0.0075163774
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4804668
Pold_max = 1.4745819
den_err = 0.0060435950
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4803563
Pold_max = 1.4757837
den_err = 0.0048591375
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4802553
Pold_max = 1.4767203
den_err = 0.0039064903
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4801612
Pold_max = 1.4774475
den_err = 0.0031648650
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4800723
Pold_max = 1.4780091
den_err = 0.0026612539
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4799877
Pold_max = 1.4784395
den_err = 0.0022382053
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4799069
Pold_max = 1.4787661
den_err = 0.0018828253
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4798294
Pold_max = 1.4790104
den_err = 0.0015842645
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4797553
Pold_max = 1.4791897
den_err = 0.0013334029
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4796843
Pold_max = 1.4793176
den_err = 0.0011225799
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4796166
Pold_max = 1.4794052
den_err = 0.00094536472
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4795521
Pold_max = 1.4794610
den_err = 0.00079636090
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4794907
Pold_max = 1.4794921
den_err = 0.00067104141
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4794326
Pold_max = 1.4795041
den_err = 0.00056560915
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4793776
Pold_max = 1.4795014
den_err = 0.00047687942
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4793257
Pold_max = 1.4794877
den_err = 0.00040218112
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4792768
Pold_max = 1.4794656
den_err = 0.00035405040
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4792309
Pold_max = 1.4794376
den_err = 0.00031386763
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4791879
Pold_max = 1.4794055
den_err = 0.00027910953
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4791475
Pold_max = 1.4793706
den_err = 0.00024893848
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4791099
Pold_max = 1.4793340
den_err = 0.00022265762
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4790747
Pold_max = 1.4792967
den_err = 0.00019968610
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4790420
Pold_max = 1.4792594
den_err = 0.00017953875
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4790115
Pold_max = 1.4792224
den_err = 0.00016180937
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4789832
Pold_max = 1.4791863
den_err = 0.00014782292
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4789569
Pold_max = 1.4791514
den_err = 0.00013948932
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4789325
Pold_max = 1.4791177
den_err = 0.00013141349
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4789099
Pold_max = 1.4790856
den_err = 0.00012363095
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4788889
Pold_max = 1.4790549
den_err = 0.00011616607
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4788696
Pold_max = 1.4790259
den_err = 0.00010903420
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4788516
Pold_max = 1.4789985
den_err = 0.00010224344
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4788351
Pold_max = 1.4789727
den_err = 9.5796154e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4788198
Pold_max = 1.4789485
den_err = 8.9690174e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4788057
Pold_max = 1.4789258
den_err = 8.3919835e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4787927
Pold_max = 1.4789046
den_err = 7.8476821e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4787807
Pold_max = 1.4788848
den_err = 7.3350851e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4787697
Pold_max = 1.4788664
den_err = 6.8530236e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4787595
Pold_max = 1.4788493
den_err = 6.4002338e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4787501
Pold_max = 1.4788334
den_err = 5.9753929e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4787415
Pold_max = 1.4788186
den_err = 5.5771481e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4787336
Pold_max = 1.4788049
den_err = 5.2041395e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4787263
Pold_max = 1.4787922
den_err = 4.8550178e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4787196
Pold_max = 1.4787805
den_err = 4.5284580e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4787134
Pold_max = 1.4787696
den_err = 4.2231693e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4787077
Pold_max = 1.4787596
den_err = 3.9379031e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4787025
Pold_max = 1.4787504
den_err = 3.6714581e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4786977
Pold_max = 1.4787418
den_err = 3.4226838e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4786933
Pold_max = 1.4787340
den_err = 3.1904827e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4786893
Pold_max = 1.4787267
den_err = 2.9738112e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4786856
Pold_max = 1.4787200
den_err = 2.7716799e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4786822
Pold_max = 1.4787139
den_err = 2.5831529e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4786791
Pold_max = 1.4787082
den_err = 2.4073466e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4786762
Pold_max = 1.4787030
den_err = 2.2434287e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4786736
Pold_max = 1.4786982
den_err = 2.0906162e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4786712
Pold_max = 1.4786938
den_err = 1.9481731e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4786690
Pold_max = 1.4786898
den_err = 1.8154092e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4786670
Pold_max = 1.4786861
den_err = 1.6916770e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4786651
Pold_max = 1.4786827
den_err = 1.5763704e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4786634
Pold_max = 1.4786795
den_err = 1.4689218e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4786619
Pold_max = 1.4786766
den_err = 1.3688006e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4786604
Pold_max = 1.4786740
den_err = 1.2755108e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4786591
Pold_max = 1.4786716
den_err = 1.1885889e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4786580
Pold_max = 1.4786693
den_err = 1.1076021e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4786569
Pold_max = 1.4786673
den_err = 1.0321464e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4786559
Pold_max = 1.4786654
den_err = 9.6184496e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.6470000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Derivative couplings computations for all atoms, time = 3.1200000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.69377
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7610000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.99483
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.8240000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.352
actual force: n=  0 MOL[i].f[n]=  -0.0568993325905
all forces: n= 

s=  0 force(s,n)=  (-0.0568993325905-0j)
s=  1 force(s,n)=  (-0.0594041551169-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0205643973608
all forces: n= 

s=  0 force(s,n)=  (-0.0205643973608-0j)
s=  1 force(s,n)=  (-0.0219410022615-0j)
actual force: n=  2 MOL[i].f[n]=  -0.060193916087
all forces: n= 

s=  0 force(s,n)=  (-0.060193916087-0j)
s=  1 force(s,n)=  (-0.0605680346343-0j)
actual force: n=  3 MOL[i].f[n]=  0.108855055132
all forces: n= 

s=  0 force(s,n)=  (0.108855055132-0j)
s=  1 force(s,n)=  (0.106139808564-0j)
actual force: n=  4 MOL[i].f[n]=  0.0170233491562
all forces: n= 

s=  0 force(s,n)=  (0.0170233491562-0j)
s=  1 force(s,n)=  (0.0180262943716-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0605431111048
all forces: n= 

s=  0 force(s,n)=  (-0.0605431111048-0j)
s=  1 force(s,n)=  (-0.0581769938302-0j)
actual force: n=  6 MOL[i].f[n]=  -0.167084890199
all forces: n= 

s=  0 force(s,n)=  (-0.167084890199-0j)
s=  1 force(s,n)=  (-0.175187847639-0j)
actual force: n=  7 MOL[i].f[n]=  -0.119800811052
all forces: n= 

s=  0 force(s,n)=  (-0.119800811052-0j)
s=  1 force(s,n)=  (-0.131158773858-0j)
actual force: n=  8 MOL[i].f[n]=  -0.00873454017308
all forces: n= 

s=  0 force(s,n)=  (-0.00873454017308-0j)
s=  1 force(s,n)=  (-0.0167298164674-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0282443896115
all forces: n= 

s=  0 force(s,n)=  (-0.0282443896115-0j)
s=  1 force(s,n)=  (-0.0266087125032-0j)
actual force: n=  10 MOL[i].f[n]=  0.022146814966
all forces: n= 

s=  0 force(s,n)=  (0.022146814966-0j)
s=  1 force(s,n)=  (0.0230354938156-0j)
actual force: n=  11 MOL[i].f[n]=  0.0197902343478
all forces: n= 

s=  0 force(s,n)=  (0.0197902343478-0j)
s=  1 force(s,n)=  (0.0192060776496-0j)
actual force: n=  12 MOL[i].f[n]=  0.0751113556009
all forces: n= 

s=  0 force(s,n)=  (0.0751113556009-0j)
s=  1 force(s,n)=  (0.0743467106318-0j)
actual force: n=  13 MOL[i].f[n]=  0.0604088275811
all forces: n= 

s=  0 force(s,n)=  (0.0604088275811-0j)
s=  1 force(s,n)=  (0.0600117316474-0j)
actual force: n=  14 MOL[i].f[n]=  0.022621022491
all forces: n= 

s=  0 force(s,n)=  (0.022621022491-0j)
s=  1 force(s,n)=  (0.022612957274-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0166098510953
all forces: n= 

s=  0 force(s,n)=  (-0.0166098510953-0j)
s=  1 force(s,n)=  (-0.016028152347-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0103104662945
all forces: n= 

s=  0 force(s,n)=  (-0.0103104662945-0j)
s=  1 force(s,n)=  (-0.00932413039339-0j)
actual force: n=  17 MOL[i].f[n]=  0.10098149993
all forces: n= 

s=  0 force(s,n)=  (0.10098149993-0j)
s=  1 force(s,n)=  (0.10093166893-0j)
actual force: n=  18 MOL[i].f[n]=  0.0252490359626
all forces: n= 

s=  0 force(s,n)=  (0.0252490359626-0j)
s=  1 force(s,n)=  (0.0250477653154-0j)
actual force: n=  19 MOL[i].f[n]=  0.0245482923868
all forces: n= 

s=  0 force(s,n)=  (0.0245482923868-0j)
s=  1 force(s,n)=  (0.0244280402007-0j)
actual force: n=  20 MOL[i].f[n]=  0.0219517734389
all forces: n= 

s=  0 force(s,n)=  (0.0219517734389-0j)
s=  1 force(s,n)=  (0.0222596566717-0j)
actual force: n=  21 MOL[i].f[n]=  0.00680386996506
all forces: n= 

s=  0 force(s,n)=  (0.00680386996506-0j)
s=  1 force(s,n)=  (0.00619747832593-0j)
actual force: n=  22 MOL[i].f[n]=  0.0381499656393
all forces: n= 

s=  0 force(s,n)=  (0.0381499656393-0j)
s=  1 force(s,n)=  (0.0378827550509-0j)
actual force: n=  23 MOL[i].f[n]=  0.0482383916569
all forces: n= 

s=  0 force(s,n)=  (0.0482383916569-0j)
s=  1 force(s,n)=  (0.0484449016314-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0207892273696
all forces: n= 

s=  0 force(s,n)=  (-0.0207892273696-0j)
s=  1 force(s,n)=  (-0.0203931854441-0j)
actual force: n=  25 MOL[i].f[n]=  -0.00492639206353
all forces: n= 

s=  0 force(s,n)=  (-0.00492639206353-0j)
s=  1 force(s,n)=  (-0.00453481269092-0j)
actual force: n=  26 MOL[i].f[n]=  0.0382727459125
all forces: n= 

s=  0 force(s,n)=  (0.0382727459125-0j)
s=  1 force(s,n)=  (0.0383515791243-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0299543451243
all forces: n= 

s=  0 force(s,n)=  (-0.0299543451243-0j)
s=  1 force(s,n)=  (-0.029718693556-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00953998127373
all forces: n= 

s=  0 force(s,n)=  (-0.00953998127373-0j)
s=  1 force(s,n)=  (-0.00956026412806-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0172130272682
all forces: n= 

s=  0 force(s,n)=  (-0.0172130272682-0j)
s=  1 force(s,n)=  (-0.0171189326122-0j)
actual force: n=  30 MOL[i].f[n]=  0.0457286634556
all forces: n= 

s=  0 force(s,n)=  (0.0457286634556-0j)
s=  1 force(s,n)=  (0.0456360834552-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00514343337002
all forces: n= 

s=  0 force(s,n)=  (-0.00514343337002-0j)
s=  1 force(s,n)=  (-0.00529573850193-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0584006628167
all forces: n= 

s=  0 force(s,n)=  (-0.0584006628167-0j)
s=  1 force(s,n)=  (-0.0582381665989-0j)
actual force: n=  33 MOL[i].f[n]=  0.00450450707126
all forces: n= 

s=  0 force(s,n)=  (0.00450450707126-0j)
s=  1 force(s,n)=  (0.0814722362099-0j)
actual force: n=  34 MOL[i].f[n]=  0.0767278222735
all forces: n= 

s=  0 force(s,n)=  (0.0767278222735-0j)
s=  1 force(s,n)=  (0.097524255239-0j)
actual force: n=  35 MOL[i].f[n]=  -0.128228361741
all forces: n= 

s=  0 force(s,n)=  (-0.128228361741-0j)
s=  1 force(s,n)=  (-0.0475407444264-0j)
actual force: n=  36 MOL[i].f[n]=  0.0184818156936
all forces: n= 

s=  0 force(s,n)=  (0.0184818156936-0j)
s=  1 force(s,n)=  (0.00891043300346-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0527354047678
all forces: n= 

s=  0 force(s,n)=  (-0.0527354047678-0j)
s=  1 force(s,n)=  (-0.0579678652952-0j)
actual force: n=  38 MOL[i].f[n]=  -0.00704865012227
all forces: n= 

s=  0 force(s,n)=  (-0.00704865012227-0j)
s=  1 force(s,n)=  (-0.00866740288301-0j)
actual force: n=  39 MOL[i].f[n]=  0.0785770583654
all forces: n= 

s=  0 force(s,n)=  (0.0785770583654-0j)
s=  1 force(s,n)=  (-0.0382605842288-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0949993787581
all forces: n= 

s=  0 force(s,n)=  (-0.0949993787581-0j)
s=  1 force(s,n)=  (-0.115197814802-0j)
actual force: n=  41 MOL[i].f[n]=  0.0736981839288
all forces: n= 

s=  0 force(s,n)=  (0.0736981839288-0j)
s=  1 force(s,n)=  (0.0300928728244-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0551095792258
all forces: n= 

s=  0 force(s,n)=  (-0.0551095792258-0j)
s=  1 force(s,n)=  (-0.0409051192492-0j)
actual force: n=  43 MOL[i].f[n]=  0.0923047691128
all forces: n= 

s=  0 force(s,n)=  (0.0923047691128-0j)
s=  1 force(s,n)=  (0.100336169019-0j)
actual force: n=  44 MOL[i].f[n]=  0.0153753679625
all forces: n= 

s=  0 force(s,n)=  (0.0153753679625-0j)
s=  1 force(s,n)=  (0.0204582717247-0j)
actual force: n=  45 MOL[i].f[n]=  0.0344769520369
all forces: n= 

s=  0 force(s,n)=  (0.0344769520369-0j)
s=  1 force(s,n)=  (0.0753419955743-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0685126583109
all forces: n= 

s=  0 force(s,n)=  (-0.0685126583109-0j)
s=  1 force(s,n)=  (-0.0460409651496-0j)
actual force: n=  47 MOL[i].f[n]=  -0.00314204136086
all forces: n= 

s=  0 force(s,n)=  (-0.00314204136086-0j)
s=  1 force(s,n)=  (-0.0264049054067-0j)
actual force: n=  48 MOL[i].f[n]=  -0.119719728428
all forces: n= 

s=  0 force(s,n)=  (-0.119719728428-0j)
s=  1 force(s,n)=  (-0.0877125261807-0j)
actual force: n=  49 MOL[i].f[n]=  0.0452604363238
all forces: n= 

s=  0 force(s,n)=  (0.0452604363238-0j)
s=  1 force(s,n)=  (0.0253574097873-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0605654938389
all forces: n= 

s=  0 force(s,n)=  (-0.0605654938389-0j)
s=  1 force(s,n)=  (-0.0957599182316-0j)
actual force: n=  51 MOL[i].f[n]=  -0.1296551554
all forces: n= 

s=  0 force(s,n)=  (-0.1296551554-0j)
s=  1 force(s,n)=  (-0.0578219100139-0j)
actual force: n=  52 MOL[i].f[n]=  0.048436523611
all forces: n= 

s=  0 force(s,n)=  (0.048436523611-0j)
s=  1 force(s,n)=  (0.0395502900039-0j)
actual force: n=  53 MOL[i].f[n]=  0.0517165458285
all forces: n= 

s=  0 force(s,n)=  (0.0517165458285-0j)
s=  1 force(s,n)=  (0.00930105492465-0j)
actual force: n=  54 MOL[i].f[n]=  0.00735260596401
all forces: n= 

s=  0 force(s,n)=  (0.00735260596401-0j)
s=  1 force(s,n)=  (-0.0528869031262-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0173335426282
all forces: n= 

s=  0 force(s,n)=  (-0.0173335426282-0j)
s=  1 force(s,n)=  (0.012771510388-0j)
actual force: n=  56 MOL[i].f[n]=  -0.101109751858
all forces: n= 

s=  0 force(s,n)=  (-0.101109751858-0j)
s=  1 force(s,n)=  (-0.0667574693344-0j)
actual force: n=  57 MOL[i].f[n]=  0.0538885287419
all forces: n= 

s=  0 force(s,n)=  (0.0538885287419-0j)
s=  1 force(s,n)=  (0.0558983284297-0j)
actual force: n=  58 MOL[i].f[n]=  0.0174387050879
all forces: n= 

s=  0 force(s,n)=  (0.0174387050879-0j)
s=  1 force(s,n)=  (0.010093096159-0j)
actual force: n=  59 MOL[i].f[n]=  0.0251412561078
all forces: n= 

s=  0 force(s,n)=  (0.0251412561078-0j)
s=  1 force(s,n)=  (0.0242917811758-0j)
actual force: n=  60 MOL[i].f[n]=  0.0863693164795
all forces: n= 

s=  0 force(s,n)=  (0.0863693164795-0j)
s=  1 force(s,n)=  (0.0450232971245-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0611067810263
all forces: n= 

s=  0 force(s,n)=  (-0.0611067810263-0j)
s=  1 force(s,n)=  (-0.0309633489744-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0867696596755
all forces: n= 

s=  0 force(s,n)=  (-0.0867696596755-0j)
s=  1 force(s,n)=  (-0.0285961849856-0j)
actual force: n=  63 MOL[i].f[n]=  0.0596870752306
all forces: n= 

s=  0 force(s,n)=  (0.0596870752306-0j)
s=  1 force(s,n)=  (0.0604466763346-0j)
actual force: n=  64 MOL[i].f[n]=  0.0106922202189
all forces: n= 

s=  0 force(s,n)=  (0.0106922202189-0j)
s=  1 force(s,n)=  (-0.00380602785403-0j)
actual force: n=  65 MOL[i].f[n]=  0.028300675527
all forces: n= 

s=  0 force(s,n)=  (0.028300675527-0j)
s=  1 force(s,n)=  (0.0251279142788-0j)
actual force: n=  66 MOL[i].f[n]=  0.0150077973708
all forces: n= 

s=  0 force(s,n)=  (0.0150077973708-0j)
s=  1 force(s,n)=  (0.0171711774153-0j)
actual force: n=  67 MOL[i].f[n]=  0.0169197469129
all forces: n= 

s=  0 force(s,n)=  (0.0169197469129-0j)
s=  1 force(s,n)=  (-0.00768192465613-0j)
actual force: n=  68 MOL[i].f[n]=  0.14869122324
all forces: n= 

s=  0 force(s,n)=  (0.14869122324-0j)
s=  1 force(s,n)=  (0.129457314115-0j)
actual force: n=  69 MOL[i].f[n]=  -0.00837439548215
all forces: n= 

s=  0 force(s,n)=  (-0.00837439548215-0j)
s=  1 force(s,n)=  (-0.00867419454139-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0178886093175
all forces: n= 

s=  0 force(s,n)=  (-0.0178886093175-0j)
s=  1 force(s,n)=  (-0.0158435441109-0j)
actual force: n=  71 MOL[i].f[n]=  -0.014161134788
all forces: n= 

s=  0 force(s,n)=  (-0.014161134788-0j)
s=  1 force(s,n)=  (-0.0134645717428-0j)
actual force: n=  72 MOL[i].f[n]=  0.00455438339265
all forces: n= 

s=  0 force(s,n)=  (0.00455438339265-0j)
s=  1 force(s,n)=  (0.00425606574832-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0159084659036
all forces: n= 

s=  0 force(s,n)=  (-0.0159084659036-0j)
s=  1 force(s,n)=  (-0.0112309646102-0j)
actual force: n=  74 MOL[i].f[n]=  0.00923611360629
all forces: n= 

s=  0 force(s,n)=  (0.00923611360629-0j)
s=  1 force(s,n)=  (0.0091179215002-0j)
actual force: n=  75 MOL[i].f[n]=  0.00779287406353
all forces: n= 

s=  0 force(s,n)=  (0.00779287406353-0j)
s=  1 force(s,n)=  (0.00771392781358-0j)
actual force: n=  76 MOL[i].f[n]=  0.0287128488568
all forces: n= 

s=  0 force(s,n)=  (0.0287128488568-0j)
s=  1 force(s,n)=  (0.0215301316047-0j)
actual force: n=  77 MOL[i].f[n]=  0.0020953168565
all forces: n= 

s=  0 force(s,n)=  (0.0020953168565-0j)
s=  1 force(s,n)=  (-0.00163083067079-0j)
half  4.65513136323 1.03856601561 0.108855055132 -113.530954404
end  4.65513136323 2.12711656693 0.108855055132 0.18103055851
Hopping probability matrix = 

     0.93921778    0.060782223
    0.022695388     0.97730461
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.65513136323 2.12711656693 0.108855055132
n= 0 D(0,1,n)=  0.783688402184
n= 1 D(0,1,n)=  -0.941788048308
n= 2 D(0,1,n)=  -1.90501795006
n= 3 D(0,1,n)=  0.254790563931
n= 4 D(0,1,n)=  0.0284498555662
n= 5 D(0,1,n)=  2.50828488404
n= 6 D(0,1,n)=  2.49455133465
n= 7 D(0,1,n)=  -0.415215901398
n= 8 D(0,1,n)=  -2.89046872928
n= 9 D(0,1,n)=  1.98364406781
n= 10 D(0,1,n)=  1.04310900868
n= 11 D(0,1,n)=  -5.02235192577
n= 12 D(0,1,n)=  -5.10171191966
n= 13 D(0,1,n)=  0.627223199342
n= 14 D(0,1,n)=  2.04404303812
n= 15 D(0,1,n)=  6.58416146536
n= 16 D(0,1,n)=  1.20969643117
n= 17 D(0,1,n)=  0.993420406336
n= 18 D(0,1,n)=  -2.02048569347
n= 19 D(0,1,n)=  -1.07189399023
n= 20 D(0,1,n)=  -0.51712194382
n= 21 D(0,1,n)=  0.0744409374775
n= 22 D(0,1,n)=  -0.00803772922469
n= 23 D(0,1,n)=  -0.0299175520126
n= 24 D(0,1,n)=  -1.58881545866
n= 25 D(0,1,n)=  2.44837267509
n= 26 D(0,1,n)=  2.76882592789
n= 27 D(0,1,n)=  0.687909430671
n= 28 D(0,1,n)=  0.788233832634
n= 29 D(0,1,n)=  1.23854594954
n= 30 D(0,1,n)=  -2.16215124257
n= 31 D(0,1,n)=  -3.56581518828
n= 32 D(0,1,n)=  -1.21339613373
n= 33 D(0,1,n)=  -1.92971624416
n= 34 D(0,1,n)=  3.26330784973
n= 35 D(0,1,n)=  5.835700991
n= 36 D(0,1,n)=  -0.61606872475
n= 37 D(0,1,n)=  -0.391270536185
n= 38 D(0,1,n)=  -0.0614471826009
n= 39 D(0,1,n)=  3.3571669532
n= 40 D(0,1,n)=  -2.83165308072
n= 41 D(0,1,n)=  -2.89572686311
n= 42 D(0,1,n)=  -0.230196939241
n= 43 D(0,1,n)=  -0.329665831118
n= 44 D(0,1,n)=  -0.140788020137
n= 45 D(0,1,n)=  -5.4116932943
n= 46 D(0,1,n)=  -1.81553768562
n= 47 D(0,1,n)=  -0.986674377948
n= 48 D(0,1,n)=  -1.2358156873
n= 49 D(0,1,n)=  3.56535030612
n= 50 D(0,1,n)=  6.89422507176
n= 51 D(0,1,n)=  3.82617759684
n= 52 D(0,1,n)=  -1.95438570265
n= 53 D(0,1,n)=  -1.89310068015
n= 54 D(0,1,n)=  7.16070402822
n= 55 D(0,1,n)=  -0.57704099425
n= 56 D(0,1,n)=  6.67592343066
n= 57 D(0,1,n)=  2.10582560188
n= 58 D(0,1,n)=  -3.07504556401
n= 59 D(0,1,n)=  -4.68448339586
n= 60 D(0,1,n)=  -1.94469155838
n= 61 D(0,1,n)=  2.81796418839
n= 62 D(0,1,n)=  -0.555571204098
n= 63 D(0,1,n)=  0.134395902863
n= 64 D(0,1,n)=  -0.309670423375
n= 65 D(0,1,n)=  0.397598642363
n= 66 D(0,1,n)=  -8.11714358099
n= 67 D(0,1,n)=  1.99533412577
n= 68 D(0,1,n)=  -6.80222625543
n= 69 D(0,1,n)=  0.936177540099
n= 70 D(0,1,n)=  -0.0739060190929
n= 71 D(0,1,n)=  0.512148129852
n= 72 D(0,1,n)=  0.00535117960615
n= 73 D(0,1,n)=  -0.395384730211
n= 74 D(0,1,n)=  -0.401340907894
n= 75 D(0,1,n)=  -0.0304946613181
n= 76 D(0,1,n)=  -0.0307300478297
n= 77 D(0,1,n)=  0.130916650342
v=  [-0.00023781780793319097, 0.00026109033318742698, -0.00086808158785488438, 0.00014687203747710636, -0.00020142282352842266, 0.00022771183511582457, -0.00057327942899190602, -4.0739712382964478e-05, 0.00050271873033549876, -0.00096948180727652472, -0.0002408944850209917, 0.00081862566316300023, 0.00044736098504499387, 8.5646755541426555e-05, -0.00045062406836120315, 0.0011411209235223172, -0.00063028615132245162, 0.00032401500122841194, -0.0021774438988364899, 0.0036777045979891369, -0.002394338698671704, -0.00039758494109316117, 0.00085061654787443343, -0.00033307549560165494, 0.0022353277049866069, -0.0007178443385557643, 0.0028258571418167382, 0.00015955785836414347, 0.0012847368524505835, -0.0016650786365036314, -0.0021692325805969378, -0.0017110078743555529, 0.00012439513719175805, 2.7565815641946674e-05, 0.00032320536624904072, 5.1539353352521846e-05, -0.0019275527049642124, -0.00061515830166663046, -0.0022284185519215621, 0.00032005157957404313, -0.00045287171889710578, -0.00068028665331800701, -0.0011062358511522215, 0.0019496610096197452, 0.0011386733715846144, 0.0010660916199184993, -0.00050225893764511823, 0.00015408005932422919, -0.00016379671647771837, 0.0005558073282274313, -0.00010117499319109647, -0.00027472964245220627, 0.00044302037584251908, 4.0012356631506609e-05, -0.00030627439528783707, 0.00014345151766405553, 0.00075029046844890047, -0.00024551999873061446, 0.00035418348563286356, 0.0023741772837687258, -4.863989875055154e-05, -0.00058782698860824351, -0.00030366576741385062, 0.00010178023059636815, -9.0184888707804697e-05, 0.0021038535193347264, -6.0105559941989966e-05, 0.00030577167051463262, -0.00032215395896278569, 0.0011149552463894385, -0.00035644606791494565, -0.0011335340312722964, -0.0012709700876764249, 0.00044865237007705295, 0.00020980236533466151, -0.0011414505741109231, 0.0015963544641703204, -0.001481368909313119]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999672
Pold_max = 1.9999391
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9999391
den_err = 1.9978406
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999936
Pold_max = 1.9999672
den_err = 1.9998685
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999947
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999954
Pold_max = 1.9999936
den_err = 1.9999947
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999954
Pold_max = 1.9999954
den_err = 1.9999960
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999850
Pold_max = 1.9999997
den_err = 0.39999919
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999173
Pold_max = 1.6004568
den_err = 0.31999611
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8743179
Pold_max = 1.5260379
den_err = 0.25598334
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5073194
Pold_max = 1.4674312
den_err = 0.17939318
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4950580
Pold_max = 1.4137353
den_err = 0.12315839
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4870757
Pold_max = 1.3589988
den_err = 0.10037326
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4817761
Pold_max = 1.3656856
den_err = 0.081330865
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4782075
Pold_max = 1.3899636
den_err = 0.065684537
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4757736
Pold_max = 1.4083261
den_err = 0.052950028
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4740922
Pold_max = 1.4223024
den_err = 0.042637794
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4729148
Pold_max = 1.4329966
den_err = 0.034310985
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4720773
Pold_max = 1.4412157
den_err = 0.027598733
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4714702
Pold_max = 1.4475556
den_err = 0.022193569
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4710199
Pold_max = 1.4524599
den_err = 0.017843750
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4706768
Pold_max = 1.4562620
den_err = 0.014344610
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4704073
Pold_max = 1.4592135
den_err = 0.011530459
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4701883
Pold_max = 1.4615062
den_err = 0.0092675111
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4700045
Pold_max = 1.4632864
den_err = 0.0074479196
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4698454
Pold_max = 1.4646668
den_err = 0.0059848462
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4697039
Pold_max = 1.4657343
den_err = 0.0048084181
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4695753
Pold_max = 1.4665565
den_err = 0.0038624407
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4694566
Pold_max = 1.4671860
den_err = 0.0031845374
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4693456
Pold_max = 1.4676639
den_err = 0.0026759454
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4692411
Pold_max = 1.4680224
den_err = 0.0022489163
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4691423
Pold_max = 1.4682870
den_err = 0.0018903729
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4690485
Pold_max = 1.4684779
den_err = 0.0015893144
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4689595
Pold_max = 1.4686107
den_err = 0.0013364957
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4688750
Pold_max = 1.4686983
den_err = 0.0011241534
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4687949
Pold_max = 1.4687505
den_err = 0.00094577235
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4687191
Pold_max = 1.4687754
den_err = 0.00079588686
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4686474
Pold_max = 1.4687793
den_err = 0.00066991331
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4685797
Pold_max = 1.4687673
den_err = 0.00056400839
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4685160
Pold_max = 1.4687433
den_err = 0.00047494975
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4684560
Pold_max = 1.4687106
den_err = 0.00040292806
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4683997
Pold_max = 1.4686717
den_err = 0.00035571449
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4683470
Pold_max = 1.4686285
den_err = 0.00031501191
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4682976
Pold_max = 1.4685828
den_err = 0.00027980390
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4682515
Pold_max = 1.4685356
den_err = 0.00024924557
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4682084
Pold_max = 1.4684880
den_err = 0.00022263337
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4681683
Pold_max = 1.4684407
den_err = 0.00019938027
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4681309
Pold_max = 1.4683942
den_err = 0.00017899545
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4680962
Pold_max = 1.4683490
den_err = 0.00016106761
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4680639
Pold_max = 1.4683054
den_err = 0.00015170500
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4680339
Pold_max = 1.4682636
den_err = 0.00014273094
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4680062
Pold_max = 1.4682236
den_err = 0.00013410044
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4679804
Pold_max = 1.4681857
den_err = 0.00012583709
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4679566
Pold_max = 1.4681498
den_err = 0.00011795523
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4679345
Pold_max = 1.4681159
den_err = 0.00011046166
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4679141
Pold_max = 1.4680840
den_err = 0.00010335726
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4678952
Pold_max = 1.4680541
den_err = 9.6638154e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4678778
Pold_max = 1.4680261
den_err = 9.0296869e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4678617
Pold_max = 1.4679999
den_err = 8.4323158e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4678468
Pold_max = 1.4679755
den_err = 7.8704745e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4678331
Pold_max = 1.4679527
den_err = 7.3427913e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4678204
Pold_max = 1.4679315
den_err = 6.8477990e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4678087
Pold_max = 1.4679119
den_err = 6.3839728e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4677980
Pold_max = 1.4678936
den_err = 5.9497618e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4677881
Pold_max = 1.4678766
den_err = 5.5436129e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4677789
Pold_max = 1.4678609
den_err = 5.1639902e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4677705
Pold_max = 1.4678463
den_err = 4.8093890e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4677628
Pold_max = 1.4678328
den_err = 4.4783471e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4677556
Pold_max = 1.4678204
den_err = 4.1694526e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4677491
Pold_max = 1.4678089
den_err = 3.8813492e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4677430
Pold_max = 1.4677982
den_err = 3.6127404e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4677375
Pold_max = 1.4677884
den_err = 3.3623910e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4677324
Pold_max = 1.4677793
den_err = 3.1291284e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4677276
Pold_max = 1.4677709
den_err = 2.9118421e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4677233
Pold_max = 1.4677632
den_err = 2.7094834e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4677193
Pold_max = 1.4677561
den_err = 2.5210634e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4677157
Pold_max = 1.4677496
den_err = 2.3456519e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4677123
Pold_max = 1.4677435
den_err = 2.1823746e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4677092
Pold_max = 1.4677379
den_err = 2.0304115e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4677064
Pold_max = 1.4677328
den_err = 1.8889940e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4677038
Pold_max = 1.4677281
den_err = 1.7574023e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4677014
Pold_max = 1.4677238
den_err = 1.6349635e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4676992
Pold_max = 1.4677198
den_err = 1.5210485e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4676971
Pold_max = 1.4677161
den_err = 1.4150696e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4676953
Pold_max = 1.4677127
den_err = 1.3164785e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4676936
Pold_max = 1.4677096
den_err = 1.2247634e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4676920
Pold_max = 1.4677067
den_err = 1.1394474e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4676906
Pold_max = 1.4677041
den_err = 1.0600856e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4676892
Pold_max = 1.4677017
den_err = 9.8626367e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1360000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.91589
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7920000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.21624
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7770000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.415
actual force: n=  0 MOL[i].f[n]=  -0.0545687171938
all forces: n= 

s=  0 force(s,n)=  (-0.0545687171938-0j)
s=  1 force(s,n)=  (-0.057015235935-0j)
actual force: n=  1 MOL[i].f[n]=  -0.00739466769786
all forces: n= 

s=  0 force(s,n)=  (-0.00739466769786-0j)
s=  1 force(s,n)=  (-0.00869003501948-0j)
actual force: n=  2 MOL[i].f[n]=  -0.039132594947
all forces: n= 

s=  0 force(s,n)=  (-0.039132594947-0j)
s=  1 force(s,n)=  (-0.0394251173105-0j)
actual force: n=  3 MOL[i].f[n]=  0.104554185726
all forces: n= 

s=  0 force(s,n)=  (0.104554185726-0j)
s=  1 force(s,n)=  (0.102106562874-0j)
actual force: n=  4 MOL[i].f[n]=  0.0118566553613
all forces: n= 

s=  0 force(s,n)=  (0.0118566553613-0j)
s=  1 force(s,n)=  (0.0125750826824-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0708793267556
all forces: n= 

s=  0 force(s,n)=  (-0.0708793267556-0j)
s=  1 force(s,n)=  (-0.0684168840375-0j)
actual force: n=  6 MOL[i].f[n]=  -0.144649216875
all forces: n= 

s=  0 force(s,n)=  (-0.144649216875-0j)
s=  1 force(s,n)=  (-0.153204761403-0j)
actual force: n=  7 MOL[i].f[n]=  -0.113897895581
all forces: n= 

s=  0 force(s,n)=  (-0.113897895581-0j)
s=  1 force(s,n)=  (-0.125231394815-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0186005281885
all forces: n= 

s=  0 force(s,n)=  (-0.0186005281885-0j)
s=  1 force(s,n)=  (-0.0261502177894-0j)
actual force: n=  9 MOL[i].f[n]=  0.0315407952457
all forces: n= 

s=  0 force(s,n)=  (0.0315407952457-0j)
s=  1 force(s,n)=  (0.0329908598219-0j)
actual force: n=  10 MOL[i].f[n]=  0.0349321845014
all forces: n= 

s=  0 force(s,n)=  (0.0349321845014-0j)
s=  1 force(s,n)=  (0.0357904357274-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0028019772962
all forces: n= 

s=  0 force(s,n)=  (-0.0028019772962-0j)
s=  1 force(s,n)=  (-0.00364198393017-0j)
actual force: n=  12 MOL[i].f[n]=  0.0511314648917
all forces: n= 

s=  0 force(s,n)=  (0.0511314648917-0j)
s=  1 force(s,n)=  (0.0502661219236-0j)
actual force: n=  13 MOL[i].f[n]=  0.0732473269953
all forces: n= 

s=  0 force(s,n)=  (0.0732473269953-0j)
s=  1 force(s,n)=  (0.072971201653-0j)
actual force: n=  14 MOL[i].f[n]=  0.0580603366811
all forces: n= 

s=  0 force(s,n)=  (0.0580603366811-0j)
s=  1 force(s,n)=  (0.0580944674455-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0600871295715
all forces: n= 

s=  0 force(s,n)=  (-0.0600871295715-0j)
s=  1 force(s,n)=  (-0.0594334698189-0j)
actual force: n=  16 MOL[i].f[n]=  -0.013049112915
all forces: n= 

s=  0 force(s,n)=  (-0.013049112915-0j)
s=  1 force(s,n)=  (-0.0121370642772-0j)
actual force: n=  17 MOL[i].f[n]=  0.113287210974
all forces: n= 

s=  0 force(s,n)=  (0.113287210974-0j)
s=  1 force(s,n)=  (0.113249781365-0j)
actual force: n=  18 MOL[i].f[n]=  0.0203529463039
all forces: n= 

s=  0 force(s,n)=  (0.0203529463039-0j)
s=  1 force(s,n)=  (0.0200891543129-0j)
actual force: n=  19 MOL[i].f[n]=  0.0197494382609
all forces: n= 

s=  0 force(s,n)=  (0.0197494382609-0j)
s=  1 force(s,n)=  (0.0197010635503-0j)
actual force: n=  20 MOL[i].f[n]=  0.0240581198797
all forces: n= 

s=  0 force(s,n)=  (0.0240581198797-0j)
s=  1 force(s,n)=  (0.0243190488655-0j)
actual force: n=  21 MOL[i].f[n]=  0.00625417337401
all forces: n= 

s=  0 force(s,n)=  (0.00625417337401-0j)
s=  1 force(s,n)=  (0.00562464410001-0j)
actual force: n=  22 MOL[i].f[n]=  0.0361990821117
all forces: n= 

s=  0 force(s,n)=  (0.0361990821117-0j)
s=  1 force(s,n)=  (0.0359417377278-0j)
actual force: n=  23 MOL[i].f[n]=  0.0453794520451
all forces: n= 

s=  0 force(s,n)=  (0.0453794520451-0j)
s=  1 force(s,n)=  (0.0455866164616-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0545267277349
all forces: n= 

s=  0 force(s,n)=  (-0.0545267277349-0j)
s=  1 force(s,n)=  (-0.0541183083331-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0262604781104
all forces: n= 

s=  0 force(s,n)=  (-0.0262604781104-0j)
s=  1 force(s,n)=  (-0.0259699254687-0j)
actual force: n=  26 MOL[i].f[n]=  0.0291948427317
all forces: n= 

s=  0 force(s,n)=  (0.0291948427317-0j)
s=  1 force(s,n)=  (0.0293364884707-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0298018834089
all forces: n= 

s=  0 force(s,n)=  (-0.0298018834089-0j)
s=  1 force(s,n)=  (-0.0295829264116-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0137024903883
all forces: n= 

s=  0 force(s,n)=  (-0.0137024903883-0j)
s=  1 force(s,n)=  (-0.0137183088148-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0180338074276
all forces: n= 

s=  0 force(s,n)=  (-0.0180338074276-0j)
s=  1 force(s,n)=  (-0.0179418872731-0j)
actual force: n=  30 MOL[i].f[n]=  0.0816728959475
all forces: n= 

s=  0 force(s,n)=  (0.0816728959475-0j)
s=  1 force(s,n)=  (0.0816047336917-0j)
actual force: n=  31 MOL[i].f[n]=  -0.0089977892838
all forces: n= 

s=  0 force(s,n)=  (-0.0089977892838-0j)
s=  1 force(s,n)=  (-0.00916827990074-0j)
actual force: n=  32 MOL[i].f[n]=  -0.084401708082
all forces: n= 

s=  0 force(s,n)=  (-0.084401708082-0j)
s=  1 force(s,n)=  (-0.0842238445984-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0109501363815
all forces: n= 

s=  0 force(s,n)=  (-0.0109501363815-0j)
s=  1 force(s,n)=  (0.0682938344368-0j)
actual force: n=  34 MOL[i].f[n]=  0.0709993128783
all forces: n= 

s=  0 force(s,n)=  (0.0709993128783-0j)
s=  1 force(s,n)=  (0.092077204003-0j)
actual force: n=  35 MOL[i].f[n]=  -0.134671569322
all forces: n= 

s=  0 force(s,n)=  (-0.134671569322-0j)
s=  1 force(s,n)=  (-0.0519521252931-0j)
actual force: n=  36 MOL[i].f[n]=  0.0197110779123
all forces: n= 

s=  0 force(s,n)=  (0.0197110779123-0j)
s=  1 force(s,n)=  (0.0096314015265-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0486486053663
all forces: n= 

s=  0 force(s,n)=  (-0.0486486053663-0j)
s=  1 force(s,n)=  (-0.0542637545749-0j)
actual force: n=  38 MOL[i].f[n]=  -0.00206514222964
all forces: n= 

s=  0 force(s,n)=  (-0.00206514222964-0j)
s=  1 force(s,n)=  (-0.00402941835919-0j)
actual force: n=  39 MOL[i].f[n]=  0.0656361711696
all forces: n= 

s=  0 force(s,n)=  (0.0656361711696-0j)
s=  1 force(s,n)=  (-0.0525707584533-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0666870419744
all forces: n= 

s=  0 force(s,n)=  (-0.0666870419744-0j)
s=  1 force(s,n)=  (-0.0868331969198-0j)
actual force: n=  41 MOL[i].f[n]=  0.095073908475
all forces: n= 

s=  0 force(s,n)=  (0.095073908475-0j)
s=  1 force(s,n)=  (0.0485835582772-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0382379156998
all forces: n= 

s=  0 force(s,n)=  (-0.0382379156998-0j)
s=  1 force(s,n)=  (-0.023511470216-0j)
actual force: n=  43 MOL[i].f[n]=  0.0628301940468
all forces: n= 

s=  0 force(s,n)=  (0.0628301940468-0j)
s=  1 force(s,n)=  (0.0702807470909-0j)
actual force: n=  44 MOL[i].f[n]=  0.0088205105725
all forces: n= 

s=  0 force(s,n)=  (0.0088205105725-0j)
s=  1 force(s,n)=  (0.0137571415521-0j)
actual force: n=  45 MOL[i].f[n]=  0.00325223410216
all forces: n= 

s=  0 force(s,n)=  (0.00325223410216-0j)
s=  1 force(s,n)=  (0.0578914233144-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0654372327412
all forces: n= 

s=  0 force(s,n)=  (-0.0654372327412-0j)
s=  1 force(s,n)=  (-0.0425705782594-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0186032865441
all forces: n= 

s=  0 force(s,n)=  (-0.0186032865441-0j)
s=  1 force(s,n)=  (-0.0288555020846-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0897582808612
all forces: n= 

s=  0 force(s,n)=  (-0.0897582808612-0j)
s=  1 force(s,n)=  (-0.0659673902379-0j)
actual force: n=  49 MOL[i].f[n]=  0.0495907937477
all forces: n= 

s=  0 force(s,n)=  (0.0495907937477-0j)
s=  1 force(s,n)=  (0.0306974217929-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0286072606881
all forces: n= 

s=  0 force(s,n)=  (-0.0286072606881-0j)
s=  1 force(s,n)=  (-0.0698052954026-0j)
actual force: n=  51 MOL[i].f[n]=  -0.106566128956
all forces: n= 

s=  0 force(s,n)=  (-0.106566128956-0j)
s=  1 force(s,n)=  (-0.0429550961432-0j)
actual force: n=  52 MOL[i].f[n]=  0.0386053635484
all forces: n= 

s=  0 force(s,n)=  (0.0386053635484-0j)
s=  1 force(s,n)=  (0.0301643465553-0j)
actual force: n=  53 MOL[i].f[n]=  0.0579364755228
all forces: n= 

s=  0 force(s,n)=  (0.0579364755228-0j)
s=  1 force(s,n)=  (0.00738163449315-0j)
actual force: n=  54 MOL[i].f[n]=  0.025216762849
all forces: n= 

s=  0 force(s,n)=  (0.025216762849-0j)
s=  1 force(s,n)=  (-0.0313837299559-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0148210752308
all forces: n= 

s=  0 force(s,n)=  (-0.0148210752308-0j)
s=  1 force(s,n)=  (0.0136923859913-0j)
actual force: n=  56 MOL[i].f[n]=  -0.133110758114
all forces: n= 

s=  0 force(s,n)=  (-0.133110758114-0j)
s=  1 force(s,n)=  (-0.0875206581038-0j)
actual force: n=  57 MOL[i].f[n]=  0.0438923247912
all forces: n= 

s=  0 force(s,n)=  (0.0438923247912-0j)
s=  1 force(s,n)=  (0.0455466540434-0j)
actual force: n=  58 MOL[i].f[n]=  0.0143684818444
all forces: n= 

s=  0 force(s,n)=  (0.0143684818444-0j)
s=  1 force(s,n)=  (0.00732194095711-0j)
actual force: n=  59 MOL[i].f[n]=  0.00329466095978
all forces: n= 

s=  0 force(s,n)=  (0.00329466095978-0j)
s=  1 force(s,n)=  (0.00272786844698-0j)
actual force: n=  60 MOL[i].f[n]=  0.0830887170906
all forces: n= 

s=  0 force(s,n)=  (0.0830887170906-0j)
s=  1 force(s,n)=  (0.054017874811-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0545853433529
all forces: n= 

s=  0 force(s,n)=  (-0.0545853433529-0j)
s=  1 force(s,n)=  (-0.025283265034-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0738006127476
all forces: n= 

s=  0 force(s,n)=  (-0.0738006127476-0j)
s=  1 force(s,n)=  (-0.0143992723555-0j)
actual force: n=  63 MOL[i].f[n]=  0.0485148022979
all forces: n= 

s=  0 force(s,n)=  (0.0485148022979-0j)
s=  1 force(s,n)=  (0.0500664359977-0j)
actual force: n=  64 MOL[i].f[n]=  0.0149069658967
all forces: n= 

s=  0 force(s,n)=  (0.0149069658967-0j)
s=  1 force(s,n)=  (0.000848147537791-0j)
actual force: n=  65 MOL[i].f[n]=  0.0259642602926
all forces: n= 

s=  0 force(s,n)=  (0.0259642602926-0j)
s=  1 force(s,n)=  (0.0223297571624-0j)
actual force: n=  66 MOL[i].f[n]=  0.0204135335184
all forces: n= 

s=  0 force(s,n)=  (0.0204135335184-0j)
s=  1 force(s,n)=  (0.00914101889212-0j)
actual force: n=  67 MOL[i].f[n]=  0.0134275807656
all forces: n= 

s=  0 force(s,n)=  (0.0134275807656-0j)
s=  1 force(s,n)=  (-0.0107422712806-0j)
actual force: n=  68 MOL[i].f[n]=  0.164780451265
all forces: n= 

s=  0 force(s,n)=  (0.164780451265-0j)
s=  1 force(s,n)=  (0.135692998196-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0256988582917
all forces: n= 

s=  0 force(s,n)=  (-0.0256988582917-0j)
s=  1 force(s,n)=  (-0.0260414165301-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0148725306429
all forces: n= 

s=  0 force(s,n)=  (-0.0148725306429-0j)
s=  1 force(s,n)=  (-0.0142425111821-0j)
actual force: n=  71 MOL[i].f[n]=  -0.015382628545
all forces: n= 

s=  0 force(s,n)=  (-0.015382628545-0j)
s=  1 force(s,n)=  (-0.0148661391484-0j)
actual force: n=  72 MOL[i].f[n]=  0.00484168150338
all forces: n= 

s=  0 force(s,n)=  (0.00484168150338-0j)
s=  1 force(s,n)=  (0.00417631886609-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0172197073171
all forces: n= 

s=  0 force(s,n)=  (-0.0172197073171-0j)
s=  1 force(s,n)=  (-0.0105956438343-0j)
actual force: n=  74 MOL[i].f[n]=  0.00428700454591
all forces: n= 

s=  0 force(s,n)=  (0.00428700454591-0j)
s=  1 force(s,n)=  (0.00409018461256-0j)
actual force: n=  75 MOL[i].f[n]=  0.00477122825168
all forces: n= 

s=  0 force(s,n)=  (0.00477122825168-0j)
s=  1 force(s,n)=  (0.00433752482575-0j)
actual force: n=  76 MOL[i].f[n]=  0.0248605906434
all forces: n= 

s=  0 force(s,n)=  (0.0248605906434-0j)
s=  1 force(s,n)=  (0.0173845141116-0j)
actual force: n=  77 MOL[i].f[n]=  0.00995396694236
all forces: n= 

s=  0 force(s,n)=  (0.00995396694236-0j)
s=  1 force(s,n)=  (0.00607880033764-0j)
half  4.65806880398 3.21566711825 0.104554185726 -113.540028625
end  4.65806880398 4.26120897551 0.104554185726 0.190061169849
Hopping probability matrix = 

     0.80764010     0.19235990
    0.027021166     0.97297883
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.65806880398 4.26120897551 0.104554185726
n= 0 D(0,1,n)=  0.383539544924
n= 1 D(0,1,n)=  -0.498816865403
n= 2 D(0,1,n)=  0.92552430885
n= 3 D(0,1,n)=  0.0279942361229
n= 4 D(0,1,n)=  1.12865632102
n= 5 D(0,1,n)=  1.48525678826
n= 6 D(0,1,n)=  0.320911773256
n= 7 D(0,1,n)=  -1.39932447582
n= 8 D(0,1,n)=  -1.04602186491
n= 9 D(0,1,n)=  5.3547267004
n= 10 D(0,1,n)=  -0.705256527729
n= 11 D(0,1,n)=  -1.58393539307
n= 12 D(0,1,n)=  -5.07851526876
n= 13 D(0,1,n)=  -7.39305252962
n= 14 D(0,1,n)=  -3.89049932212
n= 15 D(0,1,n)=  1.1387912485
n= 16 D(0,1,n)=  7.75233594007
n= 17 D(0,1,n)=  1.01286558283
n= 18 D(0,1,n)=  0.0668423361012
n= 19 D(0,1,n)=  -0.000583054078491
n= 20 D(0,1,n)=  0.452813352942
n= 21 D(0,1,n)=  -0.0702358536734
n= 22 D(0,1,n)=  -0.166761625663
n= 23 D(0,1,n)=  0.157793773735
n= 24 D(0,1,n)=  -0.191493189914
n= 25 D(0,1,n)=  1.8689604288
n= 26 D(0,1,n)=  1.82214034547
n= 27 D(0,1,n)=  -0.151104265955
n= 28 D(0,1,n)=  -0.0945350796784
n= 29 D(0,1,n)=  0.247026292322
n= 30 D(0,1,n)=  -0.874102033906
n= 31 D(0,1,n)=  -1.27198222401
n= 32 D(0,1,n)=  -0.409339732453
n= 33 D(0,1,n)=  -0.261834123375
n= 34 D(0,1,n)=  0.365011742358
n= 35 D(0,1,n)=  0.622916805394
n= 36 D(0,1,n)=  -0.725549194393
n= 37 D(0,1,n)=  0.882306141469
n= 38 D(0,1,n)=  0.380531137479
n= 39 D(0,1,n)=  1.81724939485
n= 40 D(0,1,n)=  -0.459181216614
n= 41 D(0,1,n)=  -0.607043645644
n= 42 D(0,1,n)=  -0.0497955567633
n= 43 D(0,1,n)=  0.524598218667
n= 44 D(0,1,n)=  0.15472284548
n= 45 D(0,1,n)=  -1.33651726423
n= 46 D(0,1,n)=  -0.939729059304
n= 47 D(0,1,n)=  -0.138397987132
n= 48 D(0,1,n)=  2.62819965614
n= 49 D(0,1,n)=  3.52834500465
n= 50 D(0,1,n)=  2.41614895422
n= 51 D(0,1,n)=  0.252098062452
n= 52 D(0,1,n)=  0.648556967251
n= 53 D(0,1,n)=  -0.36623006886
n= 54 D(0,1,n)=  -2.26473501559
n= 55 D(0,1,n)=  -0.496189138954
n= 56 D(0,1,n)=  0.871080920619
n= 57 D(0,1,n)=  -0.803944393279
n= 58 D(0,1,n)=  -2.85547991551
n= 59 D(0,1,n)=  -3.48321287775
n= 60 D(0,1,n)=  2.32254413629
n= 61 D(0,1,n)=  -0.0830722122642
n= 62 D(0,1,n)=  0.320613166186
n= 63 D(0,1,n)=  -0.0236981524727
n= 64 D(0,1,n)=  0.062157490715
n= 65 D(0,1,n)=  0.222595330135
n= 66 D(0,1,n)=  -1.50332224807
n= 67 D(0,1,n)=  -0.103724738439
n= 68 D(0,1,n)=  0.0366251503558
n= 69 D(0,1,n)=  -0.735746785552
n= 70 D(0,1,n)=  0.00269567492198
n= 71 D(0,1,n)=  0.359309887836
n= 72 D(0,1,n)=  -0.104899967254
n= 73 D(0,1,n)=  -0.237726932483
n= 74 D(0,1,n)=  -0.0153319883568
n= 75 D(0,1,n)=  -0.137403775841
n= 76 D(0,1,n)=  -0.0582083343588
n= 77 D(0,1,n)=  0.0520482381763
v=  [-0.00028766512347953209, 0.00025433546789004264, -0.00090382834733142758, 0.00024237997234490458, -0.00019059203124465062, 0.00016296513868993068, -0.00070541328750837508, -0.00014478291942640153, 0.0004857275594664927, -0.00094066998881998302, -0.00020898470753109456, 0.00081606611891090787, 0.00049406844668002138, 0.00015255656778217938, -0.00039758723568307101, 0.0010862326603918995, -0.00064220622719230803, 0.00042750036139738558, -0.0019559007809553876, 0.003892678492352569, -0.0021324645302384874, -0.0003295078652557486, 0.0012446458641068451, 0.00016088273254276196, 0.0016418007978817137, -0.0010036913167151924, 0.0031436448659256286, -0.00016483754221045945, 0.0011355843711327702, -0.0018613777798859724, -0.0012802179021132269, -0.0018089493842579588, -0.00079432283531876596, 1.8988455069989854e-05, 0.0003788198979499656, -5.3950347288684616e-05, -0.0017129963654404776, -0.0011447014720985475, -0.0022508977567300002, 0.00037146510421616653, -0.00050510840203633238, -0.00060581422981894446, -0.0015224580009528771, 0.0026335716768196801, 0.0012346851914142394, 0.0010690624637986147, -0.00056203440162278472, 0.0001370863687584315, -0.00024578891968622777, 0.00060110742086758539, -0.00012730709274861706, -0.00037207544293662605, 0.00047828552110406989, 9.2936044882617675e-05, -0.00028323944047431204, 0.00012991279343237109, 0.00062869673666371374, 0.00023225075446113301, 0.00051058532640275392, 0.0024100398783283464, 2.7259805551504124e-05, -0.00063768949178290952, -0.00037108099394506794, 0.00062986694609941819, 7.2078385296173408e-05, 0.0023864761476661959, -4.14582488261137e-05, 0.00031803746839052457, -0.00017163066333720928, 0.00083522153575598106, -0.00051833451198640137, -0.0013009749235230225, -0.0012182680758876707, 0.00026121475829023189, 0.00025646668308442562, -0.0010895154504578803, 0.0018669635780185177, -0.0013730193446474185]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999678
Pold_max = 1.9999342
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999342
den_err = 1.9993546
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999939
Pold_max = 1.9999678
den_err = 1.9998771
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999996
den_err = 1.9999943
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999957
Pold_max = 1.9999939
den_err = 1.9999944
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999958
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999957
Pold_max = 1.9999957
den_err = 1.9999958
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999858
Pold_max = 1.9999997
den_err = 0.39999916
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999207
Pold_max = 1.6004520
den_err = 0.31999633
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8780901
Pold_max = 1.5297587
den_err = 0.25598403
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.4974449
Pold_max = 1.4698698
den_err = 0.18003691
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4846714
Pold_max = 1.4149992
den_err = 0.12332076
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4762675
Pold_max = 1.3596131
den_err = 0.099800439
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4706239
Pold_max = 1.3602720
den_err = 0.080689638
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4667756
Pold_max = 1.3834711
den_err = 0.065166284
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4641136
Pold_max = 1.4009016
den_err = 0.052528844
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4622454
Pold_max = 1.4140764
den_err = 0.042293452
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4609135
Pold_max = 1.4240839
den_err = 0.034027796
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4599473
Pold_max = 1.4317162
den_err = 0.027364474
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4592322
Pold_max = 1.4375556
den_err = 0.021998655
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4586904
Pold_max = 1.4420340
den_err = 0.017680619
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4582692
Pold_max = 1.4454736
den_err = 0.014207264
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4579324
Pold_max = 1.4481170
den_err = 0.011414122
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4576552
Pold_max = 1.4501474
den_err = 0.0091683628
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4574205
Pold_max = 1.4517044
den_err = 0.0073628977
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4572167
Pold_max = 1.4528946
den_err = 0.0059114868
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4570358
Pold_max = 1.4537998
den_err = 0.0047447337
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4568722
Pold_max = 1.4544832
den_err = 0.0038068443
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4567221
Pold_max = 1.4549937
den_err = 0.0031967741
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4565831
Pold_max = 1.4553694
den_err = 0.0026846836
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4564534
Pold_max = 1.4556399
den_err = 0.0022548834
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4563317
Pold_max = 1.4558286
den_err = 0.0018941608
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4562173
Pold_max = 1.4559535
den_err = 0.0015914035
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4561095
Pold_max = 1.4560292
den_err = 0.0013372748
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4560079
Pold_max = 1.4560668
den_err = 0.0011239361
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4559122
Pold_max = 1.4560753
den_err = 0.00094481048
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4558220
Pold_max = 1.4560618
den_err = 0.00079438182
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4557372
Pold_max = 1.4560319
den_err = 0.00066802528
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4556575
Pold_max = 1.4559899
den_err = 0.00056186391
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4555827
Pold_max = 1.4559394
den_err = 0.00047264807
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4555126
Pold_max = 1.4558830
den_err = 0.00040417270
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4554470
Pold_max = 1.4558230
den_err = 0.00035641472
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4553856
Pold_max = 1.4557609
den_err = 0.00031523363
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4553283
Pold_max = 1.4556981
den_err = 0.00027960848
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4552748
Pold_max = 1.4556356
den_err = 0.00024868966
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4552250
Pold_max = 1.4555741
den_err = 0.00022176883
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4551786
Pold_max = 1.4555143
den_err = 0.00019825424
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4551354
Pold_max = 1.4554564
den_err = 0.00017765051
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4550953
Pold_max = 1.4554009
den_err = 0.00016428042
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4550581
Pold_max = 1.4553478
den_err = 0.00015422379
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4550235
Pold_max = 1.4552973
den_err = 0.00014459373
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4549914
Pold_max = 1.4552494
den_err = 0.00013540743
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4549617
Pold_max = 1.4552042
den_err = 0.00012667360
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4549342
Pold_max = 1.4551617
den_err = 0.00011839406
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4549087
Pold_max = 1.4551217
den_err = 0.00011056511
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4548852
Pold_max = 1.4550842
den_err = 0.00010317871
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4548634
Pold_max = 1.4550491
den_err = 9.6223501e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4548432
Pold_max = 1.4550163
den_err = 8.9685574e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4548246
Pold_max = 1.4549857
den_err = 8.3549227e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4548074
Pold_max = 1.4549572
den_err = 7.7797507e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4547915
Pold_max = 1.4549307
den_err = 7.2412685e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4547768
Pold_max = 1.4549060
den_err = 6.7376629e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4547632
Pold_max = 1.4548831
den_err = 6.2671106e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4547507
Pold_max = 1.4548618
den_err = 5.8278023e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4547392
Pold_max = 1.4548421
den_err = 5.4179604e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4547285
Pold_max = 1.4548238
den_err = 5.0358537e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4547187
Pold_max = 1.4548069
den_err = 4.6798074e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4547096
Pold_max = 1.4547912
den_err = 4.3482109e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4547013
Pold_max = 1.4547767
den_err = 4.0395223e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4546936
Pold_max = 1.4547633
den_err = 3.7522719e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4546865
Pold_max = 1.4547509
den_err = 3.4850635e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4546799
Pold_max = 1.4547394
den_err = 3.2365747e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4546739
Pold_max = 1.4547288
den_err = 3.0055566e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4546683
Pold_max = 1.4547191
den_err = 2.7908316e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4546632
Pold_max = 1.4547100
den_err = 2.5912923e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4546585
Pold_max = 1.4547017
den_err = 2.4058986e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4546541
Pold_max = 1.4546940
den_err = 2.2336753e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4546501
Pold_max = 1.4546869
den_err = 2.0737089e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4546464
Pold_max = 1.4546803
den_err = 1.9251452e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4546430
Pold_max = 1.4546743
den_err = 1.7871858e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4546399
Pold_max = 1.4546687
den_err = 1.6590853e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4546370
Pold_max = 1.4546636
den_err = 1.5401485e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4546343
Pold_max = 1.4546588
den_err = 1.4297270e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4546319
Pold_max = 1.4546545
den_err = 1.3272168e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4546296
Pold_max = 1.4546504
den_err = 1.2320556e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4546275
Pold_max = 1.4546467
den_err = 1.1437199e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4546256
Pold_max = 1.4546433
den_err = 1.0617227e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4546239
Pold_max = 1.4546401
den_err = 9.8561092e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Ground state calculations, time = 5.7090000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1050000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.06745
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7770000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.36716
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7910000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.382
actual force: n=  0 MOL[i].f[n]=  -0.0459388139775
all forces: n= 

s=  0 force(s,n)=  (-0.0459388139775-0j)
s=  1 force(s,n)=  (-0.0483435216308-0j)
actual force: n=  1 MOL[i].f[n]=  0.011097974461
all forces: n= 

s=  0 force(s,n)=  (0.011097974461-0j)
s=  1 force(s,n)=  (0.0098790580835-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0183682168585
all forces: n= 

s=  0 force(s,n)=  (-0.0183682168585-0j)
s=  1 force(s,n)=  (-0.0185578899374-0j)
actual force: n=  3 MOL[i].f[n]=  0.0968944701349
all forces: n= 

s=  0 force(s,n)=  (0.0968944701349-0j)
s=  1 force(s,n)=  (0.09481889426-0j)
actual force: n=  4 MOL[i].f[n]=  0.0109884961572
all forces: n= 

s=  0 force(s,n)=  (0.0109884961572-0j)
s=  1 force(s,n)=  (0.0114586449595-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0731696285532
all forces: n= 

s=  0 force(s,n)=  (-0.0731696285532-0j)
s=  1 force(s,n)=  (-0.0707196267843-0j)
actual force: n=  6 MOL[i].f[n]=  -0.114545404831
all forces: n= 

s=  0 force(s,n)=  (-0.114545404831-0j)
s=  1 force(s,n)=  (-0.123733392333-0j)
actual force: n=  7 MOL[i].f[n]=  -0.103611871308
all forces: n= 

s=  0 force(s,n)=  (-0.103611871308-0j)
s=  1 force(s,n)=  (-0.114912954502-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0294150518692
all forces: n= 

s=  0 force(s,n)=  (-0.0294150518692-0j)
s=  1 force(s,n)=  (-0.0362880071239-0j)
actual force: n=  9 MOL[i].f[n]=  0.0829830776243
all forces: n= 

s=  0 force(s,n)=  (0.0829830776243-0j)
s=  1 force(s,n)=  (0.084284253478-0j)
actual force: n=  10 MOL[i].f[n]=  0.0460962158222
all forces: n= 

s=  0 force(s,n)=  (0.0460962158222-0j)
s=  1 force(s,n)=  (0.0469472340548-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0247564903774
all forces: n= 

s=  0 force(s,n)=  (-0.0247564903774-0j)
s=  1 force(s,n)=  (-0.0259011336252-0j)
actual force: n=  12 MOL[i].f[n]=  0.0279968884286
all forces: n= 

s=  0 force(s,n)=  (0.0279968884286-0j)
s=  1 force(s,n)=  (0.0269978118564-0j)
actual force: n=  13 MOL[i].f[n]=  0.0794117110132
all forces: n= 

s=  0 force(s,n)=  (0.0794117110132-0j)
s=  1 force(s,n)=  (0.0792258209373-0j)
actual force: n=  14 MOL[i].f[n]=  0.0873241049746
all forces: n= 

s=  0 force(s,n)=  (0.0873241049746-0j)
s=  1 force(s,n)=  (0.0874142161361-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0823520414739
all forces: n= 

s=  0 force(s,n)=  (-0.0823520414739-0j)
s=  1 force(s,n)=  (-0.0816130584805-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0185265068198
all forces: n= 

s=  0 force(s,n)=  (-0.0185265068198-0j)
s=  1 force(s,n)=  (-0.0176556263043-0j)
actual force: n=  17 MOL[i].f[n]=  0.109878544722
all forces: n= 

s=  0 force(s,n)=  (0.109878544722-0j)
s=  1 force(s,n)=  (0.109849725896-0j)
actual force: n=  18 MOL[i].f[n]=  0.0107221546925
all forces: n= 

s=  0 force(s,n)=  (0.0107221546925-0j)
s=  1 force(s,n)=  (0.0104041118634-0j)
actual force: n=  19 MOL[i].f[n]=  0.0108226586024
all forces: n= 

s=  0 force(s,n)=  (0.0108226586024-0j)
s=  1 force(s,n)=  (0.0108252190609-0j)
actual force: n=  20 MOL[i].f[n]=  0.0272159036564
all forces: n= 

s=  0 force(s,n)=  (0.0272159036564-0j)
s=  1 force(s,n)=  (0.0274358291419-0j)
actual force: n=  21 MOL[i].f[n]=  0.00282177005157
all forces: n= 

s=  0 force(s,n)=  (0.00282177005157-0j)
s=  1 force(s,n)=  (0.00214159946632-0j)
actual force: n=  22 MOL[i].f[n]=  0.0266421395603
all forces: n= 

s=  0 force(s,n)=  (0.0266421395603-0j)
s=  1 force(s,n)=  (0.0263813574892-0j)
actual force: n=  23 MOL[i].f[n]=  0.0348103715791
all forces: n= 

s=  0 force(s,n)=  (0.0348103715791-0j)
s=  1 force(s,n)=  (0.03502908771-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0815086506137
all forces: n= 

s=  0 force(s,n)=  (-0.0815086506137-0j)
s=  1 force(s,n)=  (-0.0810796282071-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0451621346676
all forces: n= 

s=  0 force(s,n)=  (-0.0451621346676-0j)
s=  1 force(s,n)=  (-0.0449556971207-0j)
actual force: n=  26 MOL[i].f[n]=  0.0216799511402
all forces: n= 

s=  0 force(s,n)=  (0.0216799511402-0j)
s=  1 force(s,n)=  (0.0218933330595-0j)
actual force: n=  27 MOL[i].f[n]=  -0.029822225418
all forces: n= 

s=  0 force(s,n)=  (-0.029822225418-0j)
s=  1 force(s,n)=  (-0.0296127489053-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0139743730552
all forces: n= 

s=  0 force(s,n)=  (-0.0139743730552-0j)
s=  1 force(s,n)=  (-0.0139915150023-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0161055733475
all forces: n= 

s=  0 force(s,n)=  (-0.0161055733475-0j)
s=  1 force(s,n)=  (-0.0160097877072-0j)
actual force: n=  30 MOL[i].f[n]=  0.096765261797
all forces: n= 

s=  0 force(s,n)=  (0.096765261797-0j)
s=  1 force(s,n)=  (0.0967119578143-0j)
actual force: n=  31 MOL[i].f[n]=  -0.0103656988543
all forces: n= 

s=  0 force(s,n)=  (-0.0103656988543-0j)
s=  1 force(s,n)=  (-0.0105466724055-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0958790167785
all forces: n= 

s=  0 force(s,n)=  (-0.0958790167785-0j)
s=  1 force(s,n)=  (-0.0956855945575-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0230031614081
all forces: n= 

s=  0 force(s,n)=  (-0.0230031614081-0j)
s=  1 force(s,n)=  (0.0580708919692-0j)
actual force: n=  34 MOL[i].f[n]=  0.0577449180152
all forces: n= 

s=  0 force(s,n)=  (0.0577449180152-0j)
s=  1 force(s,n)=  (0.0787896895797-0j)
actual force: n=  35 MOL[i].f[n]=  -0.133910576961
all forces: n= 

s=  0 force(s,n)=  (-0.133910576961-0j)
s=  1 force(s,n)=  (-0.0500135913995-0j)
actual force: n=  36 MOL[i].f[n]=  0.0175896082961
all forces: n= 

s=  0 force(s,n)=  (0.0175896082961-0j)
s=  1 force(s,n)=  (0.00711152797794-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0374941815085
all forces: n= 

s=  0 force(s,n)=  (-0.0374941815085-0j)
s=  1 force(s,n)=  (-0.0434198398161-0j)
actual force: n=  38 MOL[i].f[n]=  0.00301030718167
all forces: n= 

s=  0 force(s,n)=  (0.00301030718167-0j)
s=  1 force(s,n)=  (0.000691057859986-0j)
actual force: n=  39 MOL[i].f[n]=  0.0409688872805
all forces: n= 

s=  0 force(s,n)=  (0.0409688872805-0j)
s=  1 force(s,n)=  (-0.0784137379159-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0207264688275
all forces: n= 

s=  0 force(s,n)=  (-0.0207264688275-0j)
s=  1 force(s,n)=  (-0.0400943115737-0j)
actual force: n=  41 MOL[i].f[n]=  0.111429066803
all forces: n= 

s=  0 force(s,n)=  (0.111429066803-0j)
s=  1 force(s,n)=  (0.063133782905-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0116336266967
all forces: n= 

s=  0 force(s,n)=  (-0.0116336266967-0j)
s=  1 force(s,n)=  (0.00375731551325-0j)
actual force: n=  43 MOL[i].f[n]=  0.0157522758544
all forces: n= 

s=  0 force(s,n)=  (0.0157522758544-0j)
s=  1 force(s,n)=  (0.0224776749443-0j)
actual force: n=  44 MOL[i].f[n]=  0.00177639360108
all forces: n= 

s=  0 force(s,n)=  (0.00177639360108-0j)
s=  1 force(s,n)=  (0.006704217744-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0277477985488
all forces: n= 

s=  0 force(s,n)=  (-0.0277477985488-0j)
s=  1 force(s,n)=  (0.0365576383259-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0613821533241
all forces: n= 

s=  0 force(s,n)=  (-0.0613821533241-0j)
s=  1 force(s,n)=  (-0.0384478234508-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0319460173686
all forces: n= 

s=  0 force(s,n)=  (-0.0319460173686-0j)
s=  1 force(s,n)=  (-0.035078826068-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0531082341202
all forces: n= 

s=  0 force(s,n)=  (-0.0531082341202-0j)
s=  1 force(s,n)=  (-0.0367241019602-0j)
actual force: n=  49 MOL[i].f[n]=  0.0541241239297
all forces: n= 

s=  0 force(s,n)=  (0.0541241239297-0j)
s=  1 force(s,n)=  (0.0368147718542-0j)
actual force: n=  50 MOL[i].f[n]=  0.00716263467245
all forces: n= 

s=  0 force(s,n)=  (0.00716263467245-0j)
s=  1 force(s,n)=  (-0.0374968761659-0j)
actual force: n=  51 MOL[i].f[n]=  -0.07248890461
all forces: n= 

s=  0 force(s,n)=  (-0.07248890461-0j)
s=  1 force(s,n)=  (-0.0154231904675-0j)
actual force: n=  52 MOL[i].f[n]=  0.0258373545858
all forces: n= 

s=  0 force(s,n)=  (0.0258373545858-0j)
s=  1 force(s,n)=  (0.017886423445-0j)
actual force: n=  53 MOL[i].f[n]=  0.0617170711321
all forces: n= 

s=  0 force(s,n)=  (0.0617170711321-0j)
s=  1 force(s,n)=  (0.00804941880182-0j)
actual force: n=  54 MOL[i].f[n]=  0.0389074050309
all forces: n= 

s=  0 force(s,n)=  (0.0389074050309-0j)
s=  1 force(s,n)=  (-0.0146163185798-0j)
actual force: n=  55 MOL[i].f[n]=  -0.012588284218
all forces: n= 

s=  0 force(s,n)=  (-0.012588284218-0j)
s=  1 force(s,n)=  (0.0149037390046-0j)
actual force: n=  56 MOL[i].f[n]=  -0.158129253518
all forces: n= 

s=  0 force(s,n)=  (-0.158129253518-0j)
s=  1 force(s,n)=  (-0.107060657081-0j)
actual force: n=  57 MOL[i].f[n]=  0.0292795828792
all forces: n= 

s=  0 force(s,n)=  (0.0292795828792-0j)
s=  1 force(s,n)=  (0.0307760369149-0j)
actual force: n=  58 MOL[i].f[n]=  0.00991412170538
all forces: n= 

s=  0 force(s,n)=  (0.00991412170538-0j)
s=  1 force(s,n)=  (0.00271310919213-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0243669170954
all forces: n= 

s=  0 force(s,n)=  (-0.0243669170954-0j)
s=  1 force(s,n)=  (-0.0245489511775-0j)
actual force: n=  60 MOL[i].f[n]=  0.0767596681031
all forces: n= 

s=  0 force(s,n)=  (0.0767596681031-0j)
s=  1 force(s,n)=  (0.0567046295403-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0474974022184
all forces: n= 

s=  0 force(s,n)=  (-0.0474974022184-0j)
s=  1 force(s,n)=  (-0.0204154653982-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0561424536237
all forces: n= 

s=  0 force(s,n)=  (-0.0561424536237-0j)
s=  1 force(s,n)=  (0.00271980115915-0j)
actual force: n=  63 MOL[i].f[n]=  0.0285567337601
all forces: n= 

s=  0 force(s,n)=  (0.0285567337601-0j)
s=  1 force(s,n)=  (0.0309137602211-0j)
actual force: n=  64 MOL[i].f[n]=  0.0218321521647
all forces: n= 

s=  0 force(s,n)=  (0.0218321521647-0j)
s=  1 force(s,n)=  (0.00842209073621-0j)
actual force: n=  65 MOL[i].f[n]=  0.0215623817871
all forces: n= 

s=  0 force(s,n)=  (0.0215623817871-0j)
s=  1 force(s,n)=  (0.0177226332182-0j)
actual force: n=  66 MOL[i].f[n]=  0.0247683220109
all forces: n= 

s=  0 force(s,n)=  (0.0247683220109-0j)
s=  1 force(s,n)=  (0.0051575265129-0j)
actual force: n=  67 MOL[i].f[n]=  0.0116594806704
all forces: n= 

s=  0 force(s,n)=  (0.0116594806704-0j)
s=  1 force(s,n)=  (-0.0119962568052-0j)
actual force: n=  68 MOL[i].f[n]=  0.174123675311
all forces: n= 

s=  0 force(s,n)=  (0.174123675311-0j)
s=  1 force(s,n)=  (0.139976292362-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0385867628073
all forces: n= 

s=  0 force(s,n)=  (-0.0385867628073-0j)
s=  1 force(s,n)=  (-0.0390041641011-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0124466589477
all forces: n= 

s=  0 force(s,n)=  (-0.0124466589477-0j)
s=  1 force(s,n)=  (-0.0125790398033-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0160845334939
all forces: n= 

s=  0 force(s,n)=  (-0.0160845334939-0j)
s=  1 force(s,n)=  (-0.0157029562695-0j)
actual force: n=  72 MOL[i].f[n]=  0.00504252799435
all forces: n= 

s=  0 force(s,n)=  (0.00504252799435-0j)
s=  1 force(s,n)=  (0.00413764589898-0j)
actual force: n=  73 MOL[i].f[n]=  -0.018631337956
all forces: n= 

s=  0 force(s,n)=  (-0.018631337956-0j)
s=  1 force(s,n)=  (-0.0104754199061-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00201751284702
all forces: n= 

s=  0 force(s,n)=  (-0.00201751284702-0j)
s=  1 force(s,n)=  (-0.00219067579593-0j)
actual force: n=  75 MOL[i].f[n]=  0.000679266420835
all forces: n= 

s=  0 force(s,n)=  (0.000679266420835-0j)
s=  1 force(s,n)=  (1.82609680253e-05-0j)
actual force: n=  76 MOL[i].f[n]=  0.0204834491629
all forces: n= 

s=  0 force(s,n)=  (0.0204834491629-0j)
s=  1 force(s,n)=  (0.0127657887467-0j)
actual force: n=  77 MOL[i].f[n]=  0.0186008361316
all forces: n= 

s=  0 force(s,n)=  (0.0186008361316-0j)
s=  1 force(s,n)=  (0.0146351776981-0j)
half  4.66291640343 5.30675083277 0.0968944701349 -113.547877588
end  4.66291640343 6.27569553412 0.0968944701349 0.197748364377
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.66291640343 6.27569553412 0.0968944701349
n= 0 D(0,1,n)=  1.34293557644
n= 1 D(0,1,n)=  -0.344364781202
n= 2 D(0,1,n)=  -5.39179079502
n= 3 D(0,1,n)=  -0.482898503393
n= 4 D(0,1,n)=  0.493013382885
n= 5 D(0,1,n)=  1.52908076159
n= 6 D(0,1,n)=  -0.663094776863
n= 7 D(0,1,n)=  1.12309441188
n= 8 D(0,1,n)=  2.03799026623
n= 9 D(0,1,n)=  4.64716208726
n= 10 D(0,1,n)=  3.64577752686
n= 11 D(0,1,n)=  1.89118603481
n= 12 D(0,1,n)=  -8.22109409018
n= 13 D(0,1,n)=  0.0648501849824
n= 14 D(0,1,n)=  -1.55192769064
n= 15 D(0,1,n)=  0.878707606239
n= 16 D(0,1,n)=  3.04812274816
n= 17 D(0,1,n)=  7.54542687682
n= 18 D(0,1,n)=  -0.41173177539
n= 19 D(0,1,n)=  -0.336582917914
n= 20 D(0,1,n)=  -0.224829146048
n= 21 D(0,1,n)=  -0.0821886411331
n= 22 D(0,1,n)=  -0.473920235342
n= 23 D(0,1,n)=  0.322229408412
n= 24 D(0,1,n)=  0.661326492665
n= 25 D(0,1,n)=  -1.59264211288
n= 26 D(0,1,n)=  -1.74690068835
n= 27 D(0,1,n)=  -0.352971016723
n= 28 D(0,1,n)=  -1.11303132279
n= 29 D(0,1,n)=  -0.82237529199
n= 30 D(0,1,n)=  1.24411588852
n= 31 D(0,1,n)=  -3.1167597321
n= 32 D(0,1,n)=  -2.03772187581
n= 33 D(0,1,n)=  2.08909921742
n= 34 D(0,1,n)=  -3.27727247119
n= 35 D(0,1,n)=  -4.98039064021
n= 36 D(0,1,n)=  -0.953082130837
n= 37 D(0,1,n)=  1.31511174982
n= 38 D(0,1,n)=  0.295663719717
n= 39 D(0,1,n)=  -3.20981403199
n= 40 D(0,1,n)=  1.11052610925
n= 41 D(0,1,n)=  3.1018192538
n= 42 D(0,1,n)=  -0.273415133631
n= 43 D(0,1,n)=  -0.182251581843
n= 44 D(0,1,n)=  -0.11772218568
n= 45 D(0,1,n)=  3.6939601637
n= 46 D(0,1,n)=  -0.0705986689301
n= 47 D(0,1,n)=  -1.82202814695
n= 48 D(0,1,n)=  -0.870161696096
n= 49 D(0,1,n)=  -3.77498557903
n= 50 D(0,1,n)=  3.04056696338
n= 51 D(0,1,n)=  -0.382166757956
n= 52 D(0,1,n)=  1.0298104087
n= 53 D(0,1,n)=  0.21517566127
n= 54 D(0,1,n)=  -1.75213087226
n= 55 D(0,1,n)=  1.66979555984
n= 56 D(0,1,n)=  3.03821031723
n= 57 D(0,1,n)=  2.8709408652
n= 58 D(0,1,n)=  1.13212967408
n= 59 D(0,1,n)=  0.4297163465
n= 60 D(0,1,n)=  -0.498910786562
n= 61 D(0,1,n)=  0.905601302438
n= 62 D(0,1,n)=  -0.159968263966
n= 63 D(0,1,n)=  0.481272589068
n= 64 D(0,1,n)=  -0.124376929546
n= 65 D(0,1,n)=  0.00840665216675
n= 66 D(0,1,n)=  0.184330837079
n= 67 D(0,1,n)=  -1.41106969527
n= 68 D(0,1,n)=  -5.02767338887
n= 69 D(0,1,n)=  0.242299986368
n= 70 D(0,1,n)=  0.0560532898338
n= 71 D(0,1,n)=  0.285360293891
n= 72 D(0,1,n)=  0.0699519958217
n= 73 D(0,1,n)=  0.335792355938
n= 74 D(0,1,n)=  0.0826472383453
n= 75 D(0,1,n)=  -0.252443092751
n= 76 D(0,1,n)=  -0.111822676631
n= 77 D(0,1,n)=  0.0598483193775
v=  [-0.0003296292134181986, 0.00026447322196103146, -0.00092060730694148508, 0.00033089092653045774, -0.00018055428318135405, 9.6126302256485378e-05, -0.00081004797992189292, -0.00023943007092663452, 0.0004588575605414793, -0.00086486678383257995, -0.00016687683449055946, 0.00079345161281436764, 0.0005196429846860449, 0.00022509740840502028, -0.0003178185982784824, 0.0010110058929630181, -0.0006591297811790758, 0.00052787198037987284, -0.0018391894436629841, 0.0040104838211113937, -0.0018362176841085318, -0.00029879271837566753, 0.001534647251477521, 0.00053979584610754398, 0.00075457394032582982, -0.0014952840313529755, 0.0033796325160369033, -0.0004894543668506208, 0.00098347242965513373, -0.0020366879723947417, -0.00022692185932132017, -0.0019217806770304149, -0.001837972044591768, 9.6982929056812952e-07, 0.00042405211842271197, -0.00015884395436121932, -0.0015215323579182813, -0.0015528280278190229, -0.0022181303711708389, 0.00040355647789356533, -0.00052134366982872348, -0.00051853063344500891, -0.0016490907691115136, 0.0028050362035957691, 0.0012540213489950979, 0.0010437154638853476, -0.00061810564029222189, 0.00010790438886018658, -0.00029430211626538835, 0.00065054861030599805, -0.00012076418448503766, -0.00043829245311242183, 0.00050188737273539161, 0.00014931322355790072, -0.00024769838700266155, 0.00011841367437895968, 0.00048424916298859443, 0.00055096088047628853, 0.00061850117312409907, 0.0021448044325190064, 9.7378063665876555e-05, -0.00068107731758798563, -0.00042236588289319834, 0.00094070881337672866, 0.00030972275326099792, 0.0026211840478748824, -1.8832934794159474e-05, 0.00032868814595769606, -1.2572539312372668e-05, 0.00041520216295301164, -0.00065381718802295637, -0.0014760560958847018, -0.0011633798372420688, 5.8411457017096937e-05, 0.00023450592714183738, -0.0010821215921684524, 0.0020899272278379639, -0.0011705480576776953]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999695
Pold_max = 1.9999477
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999477
den_err = 1.9995203
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999941
Pold_max = 1.9999695
den_err = 1.9998843
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999996
Pold_max = 1.9999996
den_err = 1.9999940
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999959
Pold_max = 1.9999941
den_err = 1.9999941
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999996
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999959
Pold_max = 1.9999959
den_err = 1.9999956
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999866
Pold_max = 1.9999997
den_err = 0.39999913
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999236
Pold_max = 1.6004510
den_err = 0.31999653
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8835495
Pold_max = 1.5326394
den_err = 0.25598463
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.4863233
Pold_max = 1.4711753
den_err = 0.18102110
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4729775
Pold_max = 1.4152372
den_err = 0.12354603
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4641038
Pold_max = 1.3592549
den_err = 0.099963596
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4580733
Pold_max = 1.3542052
den_err = 0.080628774
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4539070
Pold_max = 1.3761849
den_err = 0.064926890
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4509831
Pold_max = 1.3925626
den_err = 0.052232379
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4488979
Pold_max = 1.4048315
den_err = 0.041994242
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4473853
Pold_max = 1.4140618
den_err = 0.033749212
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4462674
Pold_max = 1.4210290
den_err = 0.027115467
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4454240
Pold_max = 1.4263003
den_err = 0.021781450
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4447731
Pold_max = 1.4302937
den_err = 0.017494350
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4442584
Pold_max = 1.4333198
den_err = 0.014049726
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4438409
Pold_max = 1.4356104
den_err = 0.011282607
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4434935
Pold_max = 1.4373400
den_err = 0.0090600671
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4431976
Pold_max = 1.4386402
den_err = 0.0072751113
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4429400
Pold_max = 1.4396109
den_err = 0.0058416798
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4427114
Pold_max = 1.4403282
den_err = 0.0046905888
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4425055
Pold_max = 1.4408506
den_err = 0.0038155100
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4423178
Pold_max = 1.4412227
den_err = 0.0032026130
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4421450
Pold_max = 1.4414793
den_err = 0.0026883081
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4419849
Pold_max = 1.4416470
den_err = 0.0022567888
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4418358
Pold_max = 1.4417466
den_err = 0.0018947468
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4416966
Pold_max = 1.4417942
den_err = 0.0015909916
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4415663
Pold_max = 1.4418025
den_err = 0.0013361227
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4414442
Pold_max = 1.4417813
den_err = 0.0011222497
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4413298
Pold_max = 1.4417383
den_err = 0.00094275287
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4412227
Pold_max = 1.4416795
den_err = 0.00079208175
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4411223
Pold_max = 1.4416096
den_err = 0.00066558334
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4410283
Pold_max = 1.4415322
den_err = 0.00055935788
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4409404
Pold_max = 1.4414502
den_err = 0.00047013732
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4408582
Pold_max = 1.4413658
den_err = 0.00040472465
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4407815
Pold_max = 1.4412807
den_err = 0.00035653717
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4407099
Pold_max = 1.4411962
den_err = 0.00031497176
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4406432
Pold_max = 1.4411133
den_err = 0.00027900676
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4405811
Pold_max = 1.4410326
den_err = 0.00024779094
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4405232
Pold_max = 1.4409547
den_err = 0.00022061374
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4404695
Pold_max = 1.4408800
den_err = 0.00019688079
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4404195
Pold_max = 1.4408087
den_err = 0.00017720601
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4403731
Pold_max = 1.4407408
den_err = 0.00016593528
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4403300
Pold_max = 1.4406765
den_err = 0.00015520097
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4402900
Pold_max = 1.4406159
den_err = 0.00014500853
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4402530
Pold_max = 1.4405587
den_err = 0.00013535683
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4402186
Pold_max = 1.4405049
den_err = 0.00012623933
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4401868
Pold_max = 1.4404546
den_err = 0.00011764512
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4401574
Pold_max = 1.4404074
den_err = 0.00010955986
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4401301
Pold_max = 1.4403633
den_err = 0.00010196657
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4401049
Pold_max = 1.4403221
den_err = 9.4846327e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4400816
Pold_max = 1.4402837
den_err = 8.8178897e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4400600
Pold_max = 1.4402479
den_err = 8.1943190e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4400401
Pold_max = 1.4402147
den_err = 7.6117690e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4400216
Pold_max = 1.4401837
den_err = 7.0680781e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4400046
Pold_max = 1.4401550
den_err = 6.5611017e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4399889
Pold_max = 1.4401283
den_err = 6.0887332e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4399743
Pold_max = 1.4401036
den_err = 5.6489200e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4399609
Pold_max = 1.4400806
den_err = 5.2396762e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4399485
Pold_max = 1.4400594
den_err = 4.8590911e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4399370
Pold_max = 1.4400397
den_err = 4.5053354e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4399264
Pold_max = 1.4400214
den_err = 4.1766650e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4399167
Pold_max = 1.4400046
den_err = 3.8714231e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4399077
Pold_max = 1.4399889
den_err = 3.5880406e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4398993
Pold_max = 1.4399745
den_err = 3.3250355e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4398916
Pold_max = 1.4399611
den_err = 3.0810113e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4398846
Pold_max = 1.4399488
den_err = 2.8546551e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4398780
Pold_max = 1.4399373
den_err = 2.6447344e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4398720
Pold_max = 1.4399268
den_err = 2.4500942e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4398664
Pold_max = 1.4399170
den_err = 2.2696538e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4398612
Pold_max = 1.4399080
den_err = 2.1024031e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4398565
Pold_max = 1.4398997
den_err = 1.9473990e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4398521
Pold_max = 1.4398920
den_err = 1.8037620e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4398480
Pold_max = 1.4398849
den_err = 1.6706725e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4398443
Pold_max = 1.4398783
den_err = 1.5473672e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4398409
Pold_max = 1.4398723
den_err = 1.4331360e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4398377
Pold_max = 1.4398667
den_err = 1.3273184e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4398347
Pold_max = 1.4398615
den_err = 1.2293007e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4398320
Pold_max = 1.4398568
den_err = 1.1385124e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4398295
Pold_max = 1.4398523
den_err = 1.0544240e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4398272
Pold_max = 1.4398483
den_err = 9.7654406e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7420000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Derivative couplings computations for all atoms, time = 3.1190000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.10236
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7940000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.40199
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 2.8080000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.463
actual force: n=  0 MOL[i].f[n]=  -0.0338670953527
all forces: n= 

s=  0 force(s,n)=  (-0.0338670953527-0j)
s=  1 force(s,n)=  (-0.0362386723734-0j)
actual force: n=  1 MOL[i].f[n]=  0.0330800205143
all forces: n= 

s=  0 force(s,n)=  (0.0330800205143-0j)
s=  1 force(s,n)=  (0.0319245080905-0j)
actual force: n=  2 MOL[i].f[n]=  0.00179852112321
all forces: n= 

s=  0 force(s,n)=  (0.00179852112321-0j)
s=  1 force(s,n)=  (0.00173259650422-0j)
actual force: n=  3 MOL[i].f[n]=  0.0857433073364
all forces: n= 

s=  0 force(s,n)=  (0.0857433073364-0j)
s=  1 force(s,n)=  (0.0840952297562-0j)
actual force: n=  4 MOL[i].f[n]=  0.0130821089274
all forces: n= 

s=  0 force(s,n)=  (0.0130821089274-0j)
s=  1 force(s,n)=  (0.0133160865622-0j)
actual force: n=  5 MOL[i].f[n]=  -0.069583042007
all forces: n= 

s=  0 force(s,n)=  (-0.069583042007-0j)
s=  1 force(s,n)=  (-0.0672424014882-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0783121137839
all forces: n= 

s=  0 force(s,n)=  (-0.0783121137839-0j)
s=  1 force(s,n)=  (-0.0882874686817-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0899578986092
all forces: n= 

s=  0 force(s,n)=  (-0.0899578986092-0j)
s=  1 force(s,n)=  (-0.101137320891-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0410915719114
all forces: n= 

s=  0 force(s,n)=  (-0.0410915719114-0j)
s=  1 force(s,n)=  (-0.0471405540703-0j)
actual force: n=  9 MOL[i].f[n]=  0.116702445894
all forces: n= 

s=  0 force(s,n)=  (0.116702445894-0j)
s=  1 force(s,n)=  (0.117880044708-0j)
actual force: n=  10 MOL[i].f[n]=  0.0487851373357
all forces: n= 

s=  0 force(s,n)=  (0.0487851373357-0j)
s=  1 force(s,n)=  (0.049640981929-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0470251841806
all forces: n= 

s=  0 force(s,n)=  (-0.0470251841806-0j)
s=  1 force(s,n)=  (-0.0485069004676-0j)
actual force: n=  12 MOL[i].f[n]=  0.00635158202692
all forces: n= 

s=  0 force(s,n)=  (0.00635158202692-0j)
s=  1 force(s,n)=  (0.00522413426356-0j)
actual force: n=  13 MOL[i].f[n]=  0.078466434808
all forces: n= 

s=  0 force(s,n)=  (0.078466434808-0j)
s=  1 force(s,n)=  (0.0783519376267-0j)
actual force: n=  14 MOL[i].f[n]=  0.109029363932
all forces: n= 

s=  0 force(s,n)=  (0.109029363932-0j)
s=  1 force(s,n)=  (0.10918950509-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0779982834026
all forces: n= 

s=  0 force(s,n)=  (-0.0779982834026-0j)
s=  1 force(s,n)=  (-0.0771789634125-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0284027895647
all forces: n= 

s=  0 force(s,n)=  (-0.0284027895647-0j)
s=  1 force(s,n)=  (-0.0275630573308-0j)
actual force: n=  17 MOL[i].f[n]=  0.0852170569572
all forces: n= 

s=  0 force(s,n)=  (0.0852170569572-0j)
s=  1 force(s,n)=  (0.0851827569955-0j)
actual force: n=  18 MOL[i].f[n]=  -0.000791328487094
all forces: n= 

s=  0 force(s,n)=  (-0.000791328487094-0j)
s=  1 force(s,n)=  (-0.00115508074316-0j)
actual force: n=  19 MOL[i].f[n]=  -0.000831676961914
all forces: n= 

s=  0 force(s,n)=  (-0.000831676961914-0j)
s=  1 force(s,n)=  (-0.000794990603227-0j)
actual force: n=  20 MOL[i].f[n]=  0.030768518651
all forces: n= 

s=  0 force(s,n)=  (0.030768518651-0j)
s=  1 force(s,n)=  (0.0309544786899-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00225561978936
all forces: n= 

s=  0 force(s,n)=  (-0.00225561978936-0j)
s=  1 force(s,n)=  (-0.00301079872483-0j)
actual force: n=  22 MOL[i].f[n]=  0.0117762725996
all forces: n= 

s=  0 force(s,n)=  (0.0117762725996-0j)
s=  1 force(s,n)=  (0.0115020044803-0j)
actual force: n=  23 MOL[i].f[n]=  0.0191897262793
all forces: n= 

s=  0 force(s,n)=  (0.0191897262793-0j)
s=  1 force(s,n)=  (0.0194286149569-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0929525992152
all forces: n= 

s=  0 force(s,n)=  (-0.0929525992152-0j)
s=  1 force(s,n)=  (-0.0924921911239-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0545390808331
all forces: n= 

s=  0 force(s,n)=  (-0.0545390808331-0j)
s=  1 force(s,n)=  (-0.0543916462047-0j)
actual force: n=  26 MOL[i].f[n]=  0.0174662306488
all forces: n= 

s=  0 force(s,n)=  (0.0174662306488-0j)
s=  1 force(s,n)=  (0.0177614140079-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0299809978721
all forces: n= 

s=  0 force(s,n)=  (-0.0299809978721-0j)
s=  1 force(s,n)=  (-0.0297765689986-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0102064964878
all forces: n= 

s=  0 force(s,n)=  (-0.0102064964878-0j)
s=  1 force(s,n)=  (-0.0102271262291-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0110612380604
all forces: n= 

s=  0 force(s,n)=  (-0.0110612380604-0j)
s=  1 force(s,n)=  (-0.0109579076917-0j)
actual force: n=  30 MOL[i].f[n]=  0.0857316159109
all forces: n= 

s=  0 force(s,n)=  (0.0857316159109-0j)
s=  1 force(s,n)=  (0.0856829581727-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00716239131925
all forces: n= 

s=  0 force(s,n)=  (-0.00716239131925-0j)
s=  1 force(s,n)=  (-0.00734605307481-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0864430767976
all forces: n= 

s=  0 force(s,n)=  (-0.0864430767976-0j)
s=  1 force(s,n)=  (-0.0862321964723-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0308183889434
all forces: n= 

s=  0 force(s,n)=  (-0.0308183889434-0j)
s=  1 force(s,n)=  (0.0516296817582-0j)
actual force: n=  34 MOL[i].f[n]=  0.0375573490395
all forces: n= 

s=  0 force(s,n)=  (0.0375573490395-0j)
s=  1 force(s,n)=  (0.0582500232338-0j)
actual force: n=  35 MOL[i].f[n]=  -0.125096830211
all forces: n= 

s=  0 force(s,n)=  (-0.125096830211-0j)
s=  1 force(s,n)=  (-0.0408560250201-0j)
actual force: n=  36 MOL[i].f[n]=  0.0120020235057
all forces: n= 

s=  0 force(s,n)=  (0.0120020235057-0j)
s=  1 force(s,n)=  (0.0011850316755-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0202327178624
all forces: n= 

s=  0 force(s,n)=  (-0.0202327178624-0j)
s=  1 force(s,n)=  (-0.0263462451864-0j)
actual force: n=  38 MOL[i].f[n]=  0.00775115905005
all forces: n= 

s=  0 force(s,n)=  (0.00775115905005-0j)
s=  1 force(s,n)=  (0.0051068750072-0j)
actual force: n=  39 MOL[i].f[n]=  0.00583779161662
all forces: n= 

s=  0 force(s,n)=  (0.00583779161662-0j)
s=  1 force(s,n)=  (-0.114102269627-0j)
actual force: n=  40 MOL[i].f[n]=  0.0412269005092
all forces: n= 

s=  0 force(s,n)=  (0.0412269005092-0j)
s=  1 force(s,n)=  (0.0228772362138-0j)
actual force: n=  41 MOL[i].f[n]=  0.120973318654
all forces: n= 

s=  0 force(s,n)=  (0.120973318654-0j)
s=  1 force(s,n)=  (0.0716732531054-0j)
actual force: n=  42 MOL[i].f[n]=  0.0230654721381
all forces: n= 

s=  0 force(s,n)=  (0.0230654721381-0j)
s=  1 force(s,n)=  (0.0390283649984-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0466502742443
all forces: n= 

s=  0 force(s,n)=  (-0.0466502742443-0j)
s=  1 force(s,n)=  (-0.0405001089176-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00481219341536
all forces: n= 

s=  0 force(s,n)=  (-0.00481219341536-0j)
s=  1 force(s,n)=  (0.000232384667596-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0570616025822
all forces: n= 

s=  0 force(s,n)=  (-0.0570616025822-0j)
s=  1 force(s,n)=  (0.0151650526165-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0563410291259
all forces: n= 

s=  0 force(s,n)=  (-0.0563410291259-0j)
s=  1 force(s,n)=  (-0.033764978975-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0421797972126
all forces: n= 

s=  0 force(s,n)=  (-0.0421797972126-0j)
s=  1 force(s,n)=  (-0.0405334577563-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0134151977822
all forces: n= 

s=  0 force(s,n)=  (-0.0134151977822-0j)
s=  1 force(s,n)=  (-0.00390679318746-0j)
actual force: n=  49 MOL[i].f[n]=  0.05811503413
all forces: n= 

s=  0 force(s,n)=  (0.05811503413-0j)
s=  1 force(s,n)=  (0.0427770776169-0j)
actual force: n=  50 MOL[i].f[n]=  0.0432082759314
all forces: n= 

s=  0 force(s,n)=  (0.0432082759314-0j)
s=  1 force(s,n)=  (-0.00406125170697-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0330699765484
all forces: n= 

s=  0 force(s,n)=  (-0.0330699765484-0j)
s=  1 force(s,n)=  (0.018076799034-0j)
actual force: n=  52 MOL[i].f[n]=  0.0121841911896
all forces: n= 

s=  0 force(s,n)=  (0.0121841911896-0j)
s=  1 force(s,n)=  (0.00464320901183-0j)
actual force: n=  53 MOL[i].f[n]=  0.0621701842544
all forces: n= 

s=  0 force(s,n)=  (0.0621701842544-0j)
s=  1 force(s,n)=  (0.00734440426588-0j)
actual force: n=  54 MOL[i].f[n]=  0.0460256037565
all forces: n= 

s=  0 force(s,n)=  (0.0460256037565-0j)
s=  1 force(s,n)=  (-0.00481159639068-0j)
actual force: n=  55 MOL[i].f[n]=  -0.01056033635
all forces: n= 

s=  0 force(s,n)=  (-0.01056033635-0j)
s=  1 force(s,n)=  (0.0162529794095-0j)
actual force: n=  56 MOL[i].f[n]=  -0.175718570203
all forces: n= 

s=  0 force(s,n)=  (-0.175718570203-0j)
s=  1 force(s,n)=  (-0.121087561268-0j)
actual force: n=  57 MOL[i].f[n]=  0.0122263240761
all forces: n= 

s=  0 force(s,n)=  (0.0122263240761-0j)
s=  1 force(s,n)=  (0.0136595145576-0j)
actual force: n=  58 MOL[i].f[n]=  0.00468293416034
all forces: n= 

s=  0 force(s,n)=  (0.00468293416034-0j)
s=  1 force(s,n)=  (-0.00288877183825-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0543394693855
all forces: n= 

s=  0 force(s,n)=  (-0.0543394693855-0j)
s=  1 force(s,n)=  (-0.054127109835-0j)
actual force: n=  60 MOL[i].f[n]=  0.0673410969748
all forces: n= 

s=  0 force(s,n)=  (0.0673410969748-0j)
s=  1 force(s,n)=  (0.0551257000834-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0401710503924
all forces: n= 

s=  0 force(s,n)=  (-0.0401710503924-0j)
s=  1 force(s,n)=  (-0.0157820346631-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0352554810098
all forces: n= 

s=  0 force(s,n)=  (-0.0352554810098-0j)
s=  1 force(s,n)=  (0.0223544987202-0j)
actual force: n=  63 MOL[i].f[n]=  0.00505850072259
all forces: n= 

s=  0 force(s,n)=  (0.00505850072259-0j)
s=  1 force(s,n)=  (0.00827565215793-0j)
actual force: n=  64 MOL[i].f[n]=  0.0295734529624
all forces: n= 

s=  0 force(s,n)=  (0.0295734529624-0j)
s=  1 force(s,n)=  (0.0168905874944-0j)
actual force: n=  65 MOL[i].f[n]=  0.0154893497286
all forces: n= 

s=  0 force(s,n)=  (0.0154893497286-0j)
s=  1 force(s,n)=  (0.0115794822064-0j)
actual force: n=  66 MOL[i].f[n]=  0.0265140471092
all forces: n= 

s=  0 force(s,n)=  (0.0265140471092-0j)
s=  1 force(s,n)=  (0.00042500609643-0j)
actual force: n=  67 MOL[i].f[n]=  0.0113234730765
all forces: n= 

s=  0 force(s,n)=  (0.0113234730765-0j)
s=  1 force(s,n)=  (-0.0117942051072-0j)
actual force: n=  68 MOL[i].f[n]=  0.176443675677
all forces: n= 

s=  0 force(s,n)=  (0.176443675677-0j)
s=  1 force(s,n)=  (0.138952698221-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0440107483427
all forces: n= 

s=  0 force(s,n)=  (-0.0440107483427-0j)
s=  1 force(s,n)=  (-0.0445167608608-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0110354881069
all forces: n= 

s=  0 force(s,n)=  (-0.0110354881069-0j)
s=  1 force(s,n)=  (-0.0117142600686-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0153692822529
all forces: n= 

s=  0 force(s,n)=  (-0.0153692822529-0j)
s=  1 force(s,n)=  (-0.015110178508-0j)
actual force: n=  72 MOL[i].f[n]=  0.00546300410787
all forces: n= 

s=  0 force(s,n)=  (0.00546300410787-0j)
s=  1 force(s,n)=  (0.00438435218162-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0199498779489
all forces: n= 

s=  0 force(s,n)=  (-0.0199498779489-0j)
s=  1 force(s,n)=  (-0.0104087234003-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00840921362599
all forces: n= 

s=  0 force(s,n)=  (-0.00840921362599-0j)
s=  1 force(s,n)=  (-0.00848229364428-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0035288630741
all forces: n= 

s=  0 force(s,n)=  (-0.0035288630741-0j)
s=  1 force(s,n)=  (-0.00436035793549-0j)
actual force: n=  76 MOL[i].f[n]=  0.0161877985539
all forces: n= 

s=  0 force(s,n)=  (0.0161877985539-0j)
s=  1 force(s,n)=  (0.00823289082126-0j)
actual force: n=  77 MOL[i].f[n]=  0.0268795693862
all forces: n= 

s=  0 force(s,n)=  (0.0268795693862-0j)
s=  1 force(s,n)=  (0.0228448754903-0j)
half  4.66953422196 7.24464023547 0.0857433073364 -113.553476085
end  4.66953422196 8.10207330883 0.0857433073364 0.202997373699
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.66953422196 8.10207330883 0.0857433073364
n= 0 D(0,1,n)=  5.52381016205
n= 1 D(0,1,n)=  3.76137980857
n= 2 D(0,1,n)=  -1.85575735797
n= 3 D(0,1,n)=  -2.53097216934
n= 4 D(0,1,n)=  0.762497864411
n= 5 D(0,1,n)=  1.94258034051
n= 6 D(0,1,n)=  4.09764563229
n= 7 D(0,1,n)=  1.00260359918
n= 8 D(0,1,n)=  -1.31103601142
n= 9 D(0,1,n)=  4.65474529229
n= 10 D(0,1,n)=  1.49288943271
n= 11 D(0,1,n)=  4.44714118135
n= 12 D(0,1,n)=  -13.0651388699
n= 13 D(0,1,n)=  1.04831779424
n= 14 D(0,1,n)=  -5.23506579368
n= 15 D(0,1,n)=  1.42956412672
n= 16 D(0,1,n)=  -12.9481849349
n= 17 D(0,1,n)=  -1.44342754487
n= 18 D(0,1,n)=  0.184554256876
n= 19 D(0,1,n)=  0.523837254575
n= 20 D(0,1,n)=  0.0847811859559
n= 21 D(0,1,n)=  -0.17553295259
n= 22 D(0,1,n)=  -0.579999078819
n= 23 D(0,1,n)=  -0.325015850756
n= 24 D(0,1,n)=  1.6754441062
n= 25 D(0,1,n)=  -2.07026664274
n= 26 D(0,1,n)=  -2.4838719772
n= 27 D(0,1,n)=  0.586479023873
n= 28 D(0,1,n)=  2.33257113294
n= 29 D(0,1,n)=  1.6647134595
n= 30 D(0,1,n)=  0.0717902548198
n= 31 D(0,1,n)=  3.41065096625
n= 32 D(0,1,n)=  1.2898426617
n= 33 D(0,1,n)=  -5.52713707526
n= 34 D(0,1,n)=  0.131948568707
n= 35 D(0,1,n)=  3.97488348931
n= 36 D(0,1,n)=  0.587801085938
n= 37 D(0,1,n)=  1.10977787724
n= 38 D(0,1,n)=  1.05207867286
n= 39 D(0,1,n)=  5.11023034466
n= 40 D(0,1,n)=  -0.582669480277
n= 41 D(0,1,n)=  -3.93166375432
n= 42 D(0,1,n)=  0.299059037029
n= 43 D(0,1,n)=  0.0846803701541
n= 44 D(0,1,n)=  0.330492497742
n= 45 D(0,1,n)=  -0.747888236087
n= 46 D(0,1,n)=  -0.221793641993
n= 47 D(0,1,n)=  0.90169482604
n= 48 D(0,1,n)=  -7.01697442981
n= 49 D(0,1,n)=  2.93880150157
n= 50 D(0,1,n)=  3.49106922334
n= 51 D(0,1,n)=  2.88313408685
n= 52 D(0,1,n)=  0.812646350661
n= 53 D(0,1,n)=  -0.815206474403
n= 54 D(0,1,n)=  3.4959978643
n= 55 D(0,1,n)=  -6.93941145568
n= 56 D(0,1,n)=  14.704378982
n= 57 D(0,1,n)=  -2.04674671083
n= 58 D(0,1,n)=  1.1636329787
n= 59 D(0,1,n)=  8.87992283386
n= 60 D(0,1,n)=  -1.60499185237
n= 61 D(0,1,n)=  2.06761480953
n= 62 D(0,1,n)=  -3.33547269163
n= 63 D(0,1,n)=  0.561155285736
n= 64 D(0,1,n)=  0.0257657506811
n= 65 D(0,1,n)=  -0.557889502172
n= 66 D(0,1,n)=  -2.87549556362
n= 67 D(0,1,n)=  0.899564745402
n= 68 D(0,1,n)=  -21.335212048
n= 69 D(0,1,n)=  4.21748084341
n= 70 D(0,1,n)=  -0.78257488886
n= 71 D(0,1,n)=  0.0914058630311
n= 72 D(0,1,n)=  0.132570220733
n= 73 D(0,1,n)=  0.540478809573
n= 74 D(0,1,n)=  0.080993340855
n= 75 D(0,1,n)=  0.0794162360652
n= 76 D(0,1,n)=  0.0152405081259
n= 77 D(0,1,n)=  -0.306359551618
v=  [-0.00036056605554129009, 0.00029469108863727095, -0.00091896439769685188, 0.0004092155402757723, -0.00016860406618435489, 3.2563733261580347e-05, -0.00088158436280990889, -0.00032160462053037873, 0.0004213213189603321, -0.00075826168214299051, -0.00012231269115355194, 0.00075049514773662469, 0.00052544501430659587, 0.00029677476013345236, -0.00021822268715574979, 0.00093975618718324062, -0.0006850751008903597, 0.00060571587604969486, -0.0018478031046868422, 0.0040014309643671741, -0.001501300397307627, -0.00032334528356339358, 0.0016628327293823897, 0.00074867723987333983, -0.00025722102723171549, -0.0020889454027187082, 0.0035697535500031474, -0.00081579943977439103, 0.00087237406479078589, -0.0021570902537608738, 0.00070627224467960403, -0.0019997437630944813, -0.0027789104456959197, -2.3170548966375755e-05, 0.00045347119720084137, -0.00025683365802751934, -0.0013908895670112498, -0.0017730624514498685, -0.0021337585108270139, 0.00040812928337243735, -0.00048905019159137448, -0.000423770921097249, -0.0013980216346207361, 0.0022972449948070067, 0.0012016403169241171, 0.0009915909527045371, -0.00066957192356709052, 6.9374077548876111e-05, -0.00030655660256000014, 0.00070363540789322601, -8.1294380624451361e-05, -0.00046850114484805187, 0.00051301736174993377, 0.00020610431104291647, -0.00020565501652150379, 0.00010876704082435689, 0.00032373413777497741, 0.00068404519739002933, 0.00066947520996474795, 0.0015533158444843037, 0.00015889266548832387, -0.00071777268313276605, -0.00045457098458888954, 0.0009957709161873727, 0.00063163167386496417, 0.0027897866070117081, 5.387060482023595e-06, 0.0003390318880237021, 0.0001486048537056375, -6.3857638144488798e-05, -0.00077393917950421191, -0.0016433517128957649, -0.0011039146892982698, -0.00015874423612626394, 0.00014297110079241425, -0.0011205334916712028, 0.0022661324469603564, -0.00087796223151772007]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999704
Pold_max = 1.9999569
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999569
den_err = 1.9996005
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999831
Pold_max = 1.9999704
den_err = 1.9999036
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999841
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999915
Pold_max = 1.9999831
den_err = 1.9999842
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999997
den_err = 1.9999969
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999915
Pold_max = 1.9999915
den_err = 1.9999970
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999809
Pold_max = 1.9999998
den_err = 0.39999931
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998957
Pold_max = 1.6004870
den_err = 0.31999417
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9336742
Pold_max = 1.4929055
den_err = 0.25597829
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.4778671
Pold_max = 1.4322652
den_err = 0.19020242
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4622073
Pold_max = 1.3857125
den_err = 0.12840091
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4516087
Pold_max = 1.3340234
den_err = 0.10389578
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4442575
Pold_max = 1.3319016
den_err = 0.083835801
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4390784
Pold_max = 1.3558430
den_err = 0.067485396
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4353871
Pold_max = 1.3735259
den_err = 0.054259213
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4327313
Pold_max = 1.3866364
den_err = 0.043596272
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4308042
Pold_max = 1.3963866
den_err = 0.035014926
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4293945
Pold_max = 1.4036555
den_err = 0.028115860
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4283545
Pold_max = 1.4090853
den_err = 0.022572805
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4275800
Pold_max = 1.4131471
den_err = 0.018121080
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4269971
Pold_max = 1.4161886
den_err = 0.014670637
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4265529
Pold_max = 1.4184669
den_err = 0.012215359
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4262094
Pold_max = 1.4201729
den_err = 0.010201083
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4259393
Pold_max = 1.4214489
den_err = 0.0085462510
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4257231
Pold_max = 1.4224010
den_err = 0.0071842949
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4255465
Pold_max = 1.4231087
den_err = 0.0060610367
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4253993
Pold_max = 1.4236316
den_err = 0.0051324530
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4252742
Pold_max = 1.4240146
den_err = 0.0043892961
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4251657
Pold_max = 1.4242915
den_err = 0.0038075998
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4250701
Pold_max = 1.4244880
den_err = 0.0033073458
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4249845
Pold_max = 1.4246236
den_err = 0.0028776113
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4249071
Pold_max = 1.4247129
den_err = 0.0025085783
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4248364
Pold_max = 1.4247672
den_err = 0.0021915768
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4247713
Pold_max = 1.4247952
den_err = 0.0019190469
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4247110
Pold_max = 1.4248034
den_err = 0.0016844562
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4246550
Pold_max = 1.4247970
den_err = 0.0014821990
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4246028
Pold_max = 1.4247798
den_err = 0.0013074882
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4245541
Pold_max = 1.4247548
den_err = 0.0011562507
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4245087
Pold_max = 1.4247244
den_err = 0.0010250298
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4244662
Pold_max = 1.4246904
den_err = 0.00091089649
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4244266
Pold_max = 1.4246540
den_err = 0.00081137192
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4243897
Pold_max = 1.4246165
den_err = 0.00072435856
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4243552
Pold_max = 1.4245785
den_err = 0.00064808152
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4243231
Pold_max = 1.4245407
den_err = 0.00058103807
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4242932
Pold_max = 1.4245036
den_err = 0.00052195471
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4242653
Pold_max = 1.4244675
den_err = 0.00046975088
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4242395
Pold_max = 1.4244326
den_err = 0.00042350826
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4242155
Pold_max = 1.4243992
den_err = 0.00038244506
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4241933
Pold_max = 1.4243672
den_err = 0.00034589431
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4241727
Pold_max = 1.4243369
den_err = 0.00031328579
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4241536
Pold_max = 1.4243082
den_err = 0.00028413082
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4241359
Pold_max = 1.4242811
den_err = 0.00025800954
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4241196
Pold_max = 1.4242556
den_err = 0.00023456028
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4241045
Pold_max = 1.4242316
den_err = 0.00021347066
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4240906
Pold_max = 1.4242092
den_err = 0.00019447013
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4240777
Pold_max = 1.4241883
den_err = 0.00017732371
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4240659
Pold_max = 1.4241687
den_err = 0.00016182674
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4240550
Pold_max = 1.4241505
den_err = 0.00014780047
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4240449
Pold_max = 1.4241336
den_err = 0.00013508838
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4240357
Pold_max = 1.4241179
den_err = 0.00012355298
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4240271
Pold_max = 1.4241033
den_err = 0.00011307325
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4240193
Pold_max = 1.4240898
den_err = 0.00010354231
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4240121
Pold_max = 1.4240772
den_err = 9.4865599e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4240055
Pold_max = 1.4240657
den_err = 8.6959229e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4239994
Pold_max = 1.4240549
den_err = 7.9748595e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4239938
Pold_max = 1.4240451
den_err = 7.3167217e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4239887
Pold_max = 1.4240359
den_err = 6.7155721e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4239839
Pold_max = 1.4240275
den_err = 6.1660979e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4239796
Pold_max = 1.4240197
den_err = 5.6635355e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4239757
Pold_max = 1.4240126
den_err = 5.2036067e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4239720
Pold_max = 1.4240060
den_err = 4.7824620e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4239687
Pold_max = 1.4239999
den_err = 4.3966329e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4239656
Pold_max = 1.4239943
den_err = 4.0429888e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4239628
Pold_max = 1.4239892
den_err = 3.7187005e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4239602
Pold_max = 1.4239845
den_err = 3.4212078e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4239579
Pold_max = 1.4239801
den_err = 3.1481908e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4239557
Pold_max = 1.4239762
den_err = 2.8975452e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4239537
Pold_max = 1.4239725
den_err = 2.6673602e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4239519
Pold_max = 1.4239691
den_err = 2.4558987e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4239502
Pold_max = 1.4239660
den_err = 2.2615802e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4239487
Pold_max = 1.4239632
den_err = 2.0829655e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4239473
Pold_max = 1.4239606
den_err = 1.9187428e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4239460
Pold_max = 1.4239582
den_err = 1.7677156e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4239449
Pold_max = 1.4239561
den_err = 1.6287918e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4239438
Pold_max = 1.4239540
den_err = 1.5009738e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4239428
Pold_max = 1.4239522
den_err = 1.3833501e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4239419
Pold_max = 1.4239505
den_err = 1.2750868e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4239411
Pold_max = 1.4239490
den_err = 1.1754212e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4239404
Pold_max = 1.4239476
den_err = 1.0836549e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4239397
Pold_max = 1.4239463
den_err = 9.9914814e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Ground state calculations, time = 5.7400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1200000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.98847
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Excited states energies and forces, time = 2.8080000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.28858
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7610000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.429
actual force: n=  0 MOL[i].f[n]=  -0.0212491612953
all forces: n= 

s=  0 force(s,n)=  (-0.0212491612953-0j)
s=  1 force(s,n)=  (-0.023607480901-0j)
actual force: n=  1 MOL[i].f[n]=  0.0559845625992
all forces: n= 

s=  0 force(s,n)=  (0.0559845625992-0j)
s=  1 force(s,n)=  (0.0548706647523-0j)
actual force: n=  2 MOL[i].f[n]=  0.0211193975638
all forces: n= 

s=  0 force(s,n)=  (0.0211193975638-0j)
s=  1 force(s,n)=  (0.0211977466424-0j)
actual force: n=  3 MOL[i].f[n]=  0.0709610991636
all forces: n= 

s=  0 force(s,n)=  (0.0709610991636-0j)
s=  1 force(s,n)=  (0.0697725177277-0j)
actual force: n=  4 MOL[i].f[n]=  0.015879851338
all forces: n= 

s=  0 force(s,n)=  (0.015879851338-0j)
s=  1 force(s,n)=  (0.0158844989731-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0630669075375
all forces: n= 

s=  0 force(s,n)=  (-0.0630669075375-0j)
s=  1 force(s,n)=  (-0.0609169023693-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0378026823244
all forces: n= 

s=  0 force(s,n)=  (-0.0378026823244-0j)
s=  1 force(s,n)=  (-0.0487127478088-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0740895745237
all forces: n= 

s=  0 force(s,n)=  (-0.0740895745237-0j)
s=  1 force(s,n)=  (-0.0850597447968-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0534356338269
all forces: n= 

s=  0 force(s,n)=  (-0.0534356338269-0j)
s=  1 force(s,n)=  (-0.058577388512-0j)
actual force: n=  9 MOL[i].f[n]=  0.127736694447
all forces: n= 

s=  0 force(s,n)=  (0.127736694447-0j)
s=  1 force(s,n)=  (0.128820342668-0j)
actual force: n=  10 MOL[i].f[n]=  0.0380719382266
all forces: n= 

s=  0 force(s,n)=  (0.0380719382266-0j)
s=  1 force(s,n)=  (0.0389401447038-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0690192067415
all forces: n= 

s=  0 force(s,n)=  (-0.0690192067415-0j)
s=  1 force(s,n)=  (-0.0708671573513-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0134837351922
all forces: n= 

s=  0 force(s,n)=  (-0.0134837351922-0j)
s=  1 force(s,n)=  (-0.0147331973848-0j)
actual force: n=  13 MOL[i].f[n]=  0.0712768058552
all forces: n= 

s=  0 force(s,n)=  (0.0712768058552-0j)
s=  1 force(s,n)=  (0.0712177653834-0j)
actual force: n=  14 MOL[i].f[n]=  0.123019055298
all forces: n= 

s=  0 force(s,n)=  (0.123019055298-0j)
s=  1 force(s,n)=  (0.123269055632-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0531162712991
all forces: n= 

s=  0 force(s,n)=  (-0.0531162712991-0j)
s=  1 force(s,n)=  (-0.0522189914085-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0420895029807
all forces: n= 

s=  0 force(s,n)=  (-0.0420895029807-0j)
s=  1 force(s,n)=  (-0.041269972952-0j)
actual force: n=  17 MOL[i].f[n]=  0.0425433468351
all forces: n= 

s=  0 force(s,n)=  (0.0425433468351-0j)
s=  1 force(s,n)=  (0.0424876240316-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0114726008174
all forces: n= 

s=  0 force(s,n)=  (-0.0114726008174-0j)
s=  1 force(s,n)=  (-0.0118742838572-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0132882532833
all forces: n= 

s=  0 force(s,n)=  (-0.0132882532833-0j)
s=  1 force(s,n)=  (-0.0132304084164-0j)
actual force: n=  20 MOL[i].f[n]=  0.0338847076595
all forces: n= 

s=  0 force(s,n)=  (0.0338847076595-0j)
s=  1 force(s,n)=  (0.0340463163386-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00749408450791
all forces: n= 

s=  0 force(s,n)=  (-0.00749408450791-0j)
s=  1 force(s,n)=  (-0.00834336818984-0j)
actual force: n=  22 MOL[i].f[n]=  -0.00508151688203
all forces: n= 

s=  0 force(s,n)=  (-0.00508151688203-0j)
s=  1 force(s,n)=  (-0.00537596986231-0j)
actual force: n=  23 MOL[i].f[n]=  0.00192020881697
all forces: n= 

s=  0 force(s,n)=  (0.00192020881697-0j)
s=  1 force(s,n)=  (0.00218600510512-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0843350909661
all forces: n= 

s=  0 force(s,n)=  (-0.0843350909661-0j)
s=  1 force(s,n)=  (-0.0838283741178-0j)
actual force: n=  25 MOL[i].f[n]=  -0.049393619399
all forces: n= 

s=  0 force(s,n)=  (-0.049393619399-0j)
s=  1 force(s,n)=  (-0.0492786958364-0j)
actual force: n=  26 MOL[i].f[n]=  0.0163902919682
all forces: n= 

s=  0 force(s,n)=  (0.0163902919682-0j)
s=  1 force(s,n)=  (0.0167772391143-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0300396555827
all forces: n= 

s=  0 force(s,n)=  (-0.0300396555827-0j)
s=  1 force(s,n)=  (-0.0298390200837-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00319470682976
all forces: n= 

s=  0 force(s,n)=  (-0.00319470682976-0j)
s=  1 force(s,n)=  (-0.00321826253727-0j)
actual force: n=  29 MOL[i].f[n]=  -0.00324998080255
all forces: n= 

s=  0 force(s,n)=  (-0.00324998080255-0j)
s=  1 force(s,n)=  (-0.00313689001919-0j)
actual force: n=  30 MOL[i].f[n]=  0.054847866734
all forces: n= 

s=  0 force(s,n)=  (0.054847866734-0j)
s=  1 force(s,n)=  (0.0547953029709-0j)
actual force: n=  31 MOL[i].f[n]=  0.000515511426201
all forces: n= 

s=  0 force(s,n)=  (0.000515511426201-0j)
s=  1 force(s,n)=  (0.000335023463699-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0584136118267
all forces: n= 

s=  0 force(s,n)=  (-0.0584136118267-0j)
s=  1 force(s,n)=  (-0.0581828883065-0j)
actual force: n=  33 MOL[i].f[n]=  -0.034368727717
all forces: n= 

s=  0 force(s,n)=  (-0.034368727717-0j)
s=  1 force(s,n)=  (0.0491184360999-0j)
actual force: n=  34 MOL[i].f[n]=  0.0121930339588
all forces: n= 

s=  0 force(s,n)=  (0.0121930339588-0j)
s=  1 force(s,n)=  (0.0322892372116-0j)
actual force: n=  35 MOL[i].f[n]=  -0.108312054508
all forces: n= 

s=  0 force(s,n)=  (-0.108312054508-0j)
s=  1 force(s,n)=  (-0.0244165886155-0j)
actual force: n=  36 MOL[i].f[n]=  0.00344075812445
all forces: n= 

s=  0 force(s,n)=  (0.00344075812445-0j)
s=  1 force(s,n)=  (-0.00768283779361-0j)
actual force: n=  37 MOL[i].f[n]=  0.00105178511581
all forces: n= 

s=  0 force(s,n)=  (0.00105178511581-0j)
s=  1 force(s,n)=  (-0.00511182909382-0j)
actual force: n=  38 MOL[i].f[n]=  0.0117812681735
all forces: n= 

s=  0 force(s,n)=  (0.0117812681735-0j)
s=  1 force(s,n)=  (0.00885926534354-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0322210176148
all forces: n= 

s=  0 force(s,n)=  (-0.0322210176148-0j)
s=  1 force(s,n)=  (-0.152187443356-0j)
actual force: n=  40 MOL[i].f[n]=  0.106599537869
all forces: n= 

s=  0 force(s,n)=  (0.106599537869-0j)
s=  1 force(s,n)=  (0.089285074113-0j)
actual force: n=  41 MOL[i].f[n]=  0.122336118547
all forces: n= 

s=  0 force(s,n)=  (0.122336118547-0j)
s=  1 force(s,n)=  (0.0726981821706-0j)
actual force: n=  42 MOL[i].f[n]=  0.0582339657451
all forces: n= 

s=  0 force(s,n)=  (0.0582339657451-0j)
s=  1 force(s,n)=  (0.0746720221042-0j)
actual force: n=  43 MOL[i].f[n]=  -0.11112092642
all forces: n= 

s=  0 force(s,n)=  (-0.11112092642-0j)
s=  1 force(s,n)=  (-0.105466892617-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00967610242175
all forces: n= 

s=  0 force(s,n)=  (-0.00967610242175-0j)
s=  1 force(s,n)=  (-0.00450492436122-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0835061065962
all forces: n= 

s=  0 force(s,n)=  (-0.0835061065962-0j)
s=  1 force(s,n)=  (-0.00392211861065-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0504787861205
all forces: n= 

s=  0 force(s,n)=  (-0.0504787861205-0j)
s=  1 force(s,n)=  (-0.0284687177943-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0484978800142
all forces: n= 

s=  0 force(s,n)=  (-0.0484978800142-0j)
s=  1 force(s,n)=  (-0.0433526095642-0j)
actual force: n=  48 MOL[i].f[n]=  0.0240781828452
all forces: n= 

s=  0 force(s,n)=  (0.0240781828452-0j)
s=  1 force(s,n)=  (0.0265646883681-0j)
actual force: n=  49 MOL[i].f[n]=  0.0603442667354
all forces: n= 

s=  0 force(s,n)=  (0.0603442667354-0j)
s=  1 force(s,n)=  (0.0473474488334-0j)
actual force: n=  50 MOL[i].f[n]=  0.0736889216903
all forces: n= 

s=  0 force(s,n)=  (0.0736889216903-0j)
s=  1 force(s,n)=  (0.0243330102589-0j)
actual force: n=  51 MOL[i].f[n]=  0.0064440218977
all forces: n= 

s=  0 force(s,n)=  (0.0064440218977-0j)
s=  1 force(s,n)=  (0.0515508865277-0j)
actual force: n=  52 MOL[i].f[n]=  -0.000447134968021
all forces: n= 

s=  0 force(s,n)=  (-0.000447134968021-0j)
s=  1 force(s,n)=  (-0.00785394550667-0j)
actual force: n=  53 MOL[i].f[n]=  0.058278086393
all forces: n= 

s=  0 force(s,n)=  (0.058278086393-0j)
s=  1 force(s,n)=  (0.00371251233653-0j)
actual force: n=  54 MOL[i].f[n]=  0.0457409654604
all forces: n= 

s=  0 force(s,n)=  (0.0457409654604-0j)
s=  1 force(s,n)=  (-0.00235054549165-0j)
actual force: n=  55 MOL[i].f[n]=  -0.00890825111331
all forces: n= 

s=  0 force(s,n)=  (-0.00890825111331-0j)
s=  1 force(s,n)=  (0.0173029183052-0j)
actual force: n=  56 MOL[i].f[n]=  -0.185808988831
all forces: n= 

s=  0 force(s,n)=  (-0.185808988831-0j)
s=  1 force(s,n)=  (-0.128581021006-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00331307646234
all forces: n= 

s=  0 force(s,n)=  (-0.00331307646234-0j)
s=  1 force(s,n)=  (-0.00188194051566-0j)
actual force: n=  58 MOL[i].f[n]=  -0.000124548753061
all forces: n= 

s=  0 force(s,n)=  (-0.000124548753061-0j)
s=  1 force(s,n)=  (-0.00813844950096-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0806690308285
all forces: n= 

s=  0 force(s,n)=  (-0.0806690308285-0j)
s=  1 force(s,n)=  (-0.0801475994156-0j)
actual force: n=  60 MOL[i].f[n]=  0.0549321675165
all forces: n= 

s=  0 force(s,n)=  (0.0549321675165-0j)
s=  1 force(s,n)=  (0.0507492991146-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0329769919423
all forces: n= 

s=  0 force(s,n)=  (-0.0329769919423-0j)
s=  1 force(s,n)=  (-0.0114739610239-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0127156284101
all forces: n= 

s=  0 force(s,n)=  (-0.0127156284101-0j)
s=  1 force(s,n)=  (0.0429666425689-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0171238273418
all forces: n= 

s=  0 force(s,n)=  (-0.0171238273418-0j)
s=  1 force(s,n)=  (-0.0130531503885-0j)
actual force: n=  64 MOL[i].f[n]=  0.0363523412921
all forces: n= 

s=  0 force(s,n)=  (0.0363523412921-0j)
s=  1 force(s,n)=  (0.0245693723206-0j)
actual force: n=  65 MOL[i].f[n]=  0.00852322841519
all forces: n= 

s=  0 force(s,n)=  (0.00852322841519-0j)
s=  1 force(s,n)=  (0.0046481846554-0j)
actual force: n=  66 MOL[i].f[n]=  0.0241968312795
all forces: n= 

s=  0 force(s,n)=  (0.0241968312795-0j)
s=  1 force(s,n)=  (-0.00794772640021-0j)
actual force: n=  67 MOL[i].f[n]=  0.0120185875087
all forces: n= 

s=  0 force(s,n)=  (0.0120185875087-0j)
s=  1 force(s,n)=  (-0.0105255779926-0j)
actual force: n=  68 MOL[i].f[n]=  0.17205283814
all forces: n= 

s=  0 force(s,n)=  (0.17205283814-0j)
s=  1 force(s,n)=  (0.131999061561-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0407096558696
all forces: n= 

s=  0 force(s,n)=  (-0.0407096558696-0j)
s=  1 force(s,n)=  (-0.0413188013999-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0106962071037
all forces: n= 

s=  0 force(s,n)=  (-0.0106962071037-0j)
s=  1 force(s,n)=  (-0.011845813911-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0125586416444
all forces: n= 

s=  0 force(s,n)=  (-0.0125586416444-0j)
s=  1 force(s,n)=  (-0.012428702598-0j)
actual force: n=  72 MOL[i].f[n]=  0.00632608027596
all forces: n= 

s=  0 force(s,n)=  (0.00632608027596-0j)
s=  1 force(s,n)=  (0.00512751137865-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0209594823257
all forces: n= 

s=  0 force(s,n)=  (-0.0209594823257-0j)
s=  1 force(s,n)=  (-0.0101015982741-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0136603796818
all forces: n= 

s=  0 force(s,n)=  (-0.0136603796818-0j)
s=  1 force(s,n)=  (-0.0135523928914-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00670293990221
all forces: n= 

s=  0 force(s,n)=  (-0.00670293990221-0j)
s=  1 force(s,n)=  (-0.00766897925234-0j)
actual force: n=  76 MOL[i].f[n]=  0.0125612807204
all forces: n= 

s=  0 force(s,n)=  (0.0125612807204-0j)
s=  1 force(s,n)=  (0.0043776920551-0j)
actual force: n=  77 MOL[i].f[n]=  0.0335465775745
all forces: n= 

s=  0 force(s,n)=  (0.0335465775745-0j)
s=  1 force(s,n)=  (0.0294842192521-0j)
half  4.67771853276 8.95950638219 0.0709610991636 -113.555346433
end  4.67771853276 9.66911737383 0.0709610991636 0.204960121117
Hopping probability matrix = 

     0.62571759     0.37428241
     0.15278857     0.84721143
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.67771853276 9.66911737383 0.0709610991636
n= 0 D(0,1,n)=  13.663014209
n= 1 D(0,1,n)=  -3.62316837765
n= 2 D(0,1,n)=  -16.7989653368
n= 3 D(0,1,n)=  -15.2044569551
n= 4 D(0,1,n)=  -4.65610150058
n= 5 D(0,1,n)=  7.00668139995
n= 6 D(0,1,n)=  -8.37325762179
n= 7 D(0,1,n)=  3.89530495945
n= 8 D(0,1,n)=  -9.18092370084
n= 9 D(0,1,n)=  -19.2358285354
n= 10 D(0,1,n)=  4.75719545917
n= 11 D(0,1,n)=  2.32218456366
n= 12 D(0,1,n)=  14.4416403277
n= 13 D(0,1,n)=  13.1843286652
n= 14 D(0,1,n)=  25.5435410576
n= 15 D(0,1,n)=  18.9020359688
n= 16 D(0,1,n)=  0.619903200191
n= 17 D(0,1,n)=  -17.1599910748
n= 18 D(0,1,n)=  -2.12873443122
n= 19 D(0,1,n)=  -2.51689865565
n= 20 D(0,1,n)=  0.226890121101
n= 21 D(0,1,n)=  0.64307628371
n= 22 D(0,1,n)=  2.14445308394
n= 23 D(0,1,n)=  1.88240916459
n= 24 D(0,1,n)=  6.86769919355
n= 25 D(0,1,n)=  -0.485665843587
n= 26 D(0,1,n)=  -2.42136743758
n= 27 D(0,1,n)=  -2.73035615149
n= 28 D(0,1,n)=  -3.57912986948
n= 29 D(0,1,n)=  -0.819935941384
n= 30 D(0,1,n)=  -5.19101238496
n= 31 D(0,1,n)=  -3.06664681017
n= 32 D(0,1,n)=  -0.893722451785
n= 33 D(0,1,n)=  6.79243757128
n= 34 D(0,1,n)=  -5.63185049944
n= 35 D(0,1,n)=  17.1294472689
n= 36 D(0,1,n)=  0.77494688759
n= 37 D(0,1,n)=  -5.83077755978
n= 38 D(0,1,n)=  0.976112846834
n= 39 D(0,1,n)=  -21.4796661836
n= 40 D(0,1,n)=  1.32059986173
n= 41 D(0,1,n)=  -20.255467198
n= 42 D(0,1,n)=  0.395884134784
n= 43 D(0,1,n)=  0.802783331854
n= 44 D(0,1,n)=  0.0344208349012
n= 45 D(0,1,n)=  -0.447727790456
n= 46 D(0,1,n)=  -1.42626987142
n= 47 D(0,1,n)=  18.8936227694
n= 48 D(0,1,n)=  20.5404595494
n= 49 D(0,1,n)=  2.08261020217
n= 50 D(0,1,n)=  9.71365572324
n= 51 D(0,1,n)=  3.84694167889
n= 52 D(0,1,n)=  -0.775644911191
n= 53 D(0,1,n)=  -2.88433146172
n= 54 D(0,1,n)=  -47.9877193306
n= 55 D(0,1,n)=  8.56913754215
n= 56 D(0,1,n)=  -12.6168327286
n= 57 D(0,1,n)=  -7.83329510392
n= 58 D(0,1,n)=  0.253820387364
n= 59 D(0,1,n)=  -4.93443937515
n= 60 D(0,1,n)=  -1.89500211418
n= 61 D(0,1,n)=  -3.76870511239
n= 62 D(0,1,n)=  -5.53414681608
n= 63 D(0,1,n)=  -2.66837501436
n= 64 D(0,1,n)=  1.45973540511
n= 65 D(0,1,n)=  -1.49146609805
n= 66 D(0,1,n)=  19.2953331359
n= 67 D(0,1,n)=  0.160966686122
n= 68 D(0,1,n)=  2.52327898951
n= 69 D(0,1,n)=  29.8324339501
n= 70 D(0,1,n)=  -2.63283357719
n= 71 D(0,1,n)=  6.56553436714
n= 72 D(0,1,n)=  -0.00632139294603
n= 73 D(0,1,n)=  0.374145384189
n= 74 D(0,1,n)=  0.340286782767
n= 75 D(0,1,n)=  -0.814149880751
n= 76 D(0,1,n)=  -1.6312915801
n= 77 D(0,1,n)=  1.83352373113
v=  [-0.00037997669413887986, 0.00034583174762859901, -0.00089967229539631691, 0.000474036933986751, -0.00015409817340954798, -2.5046491098024033e-05, -0.00091611627653676335, -0.0003892838072493477, 0.00037250904999443267, -0.00064157703858953288, -8.7534818118698932e-05, 0.00068744762977902872, 0.00051312792060468162, 0.00036188454492052941, -0.00010584750256303212, 0.00089123564881896772, -0.00072352293041904724, 0.00064457828189574907, -0.0019726830958851352, 0.0038567874803422169, -0.0011324631945127909, -0.00040491887112918467, 0.0016075200942091349, 0.00076957883524640636, -0.0011752138681894674, -0.0026265980983863129, 0.0037481629228468157, -0.0011427830056172231, 0.00083759947730791191, -0.0021924665019608862, 0.0013032947702594675, -0.0019941323883599124, -0.0034147463339021973, -5.0091946084852027e-05, 0.00046302213292322424, -0.00034167566487015822, -0.0013534366955015873, -0.0017616137034200837, -0.0020055186557826859, 0.00038289021086695697, -0.00040554961760293662, -0.00032794371281459861, -0.00076414120546405438, 0.0010876866275144463, 0.0010963153252771872, 0.00091530997232596584, -0.00071568317758845062, 2.5072337418052242e-05, -0.00028456171538307056, 0.00075875856013241517, -1.3981181402311779e-05, -0.00046261467345123968, 0.00051260891385178007, 0.00025934005326406042, -0.00016387165682482853, 0.00010062955057268286, 0.00015400173844593102, 0.00064798214891121026, 0.00066811948884853826, 0.00067522830181096277, 0.00020907198486119725, -0.00074789643548852855, -0.00046618642974357709, 0.00080937696404376083, 0.0010273292260452734, 0.0028825624916092984, 2.7490330378003254e-05, 0.00035001060174056514, 0.00030577131380309992, -0.00050698483725021256, -0.00089036807563933323, -0.0017800533277237572, -0.0010350549022496265, -0.00038688953726659505, -5.7230028003558937e-06, -0.0011934954197739276, 0.0024028627882988541, -0.00051280559625128659]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999722
Pold_max = 1.9999599
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999599
den_err = 1.9996247
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999837
Pold_max = 1.9999722
den_err = 1.9998984
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999996
den_err = 1.9999849
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999914
Pold_max = 1.9999837
den_err = 1.9999850
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999997
den_err = 1.9999970
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999915
Pold_max = 1.9999914
den_err = 1.9999971
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999807
Pold_max = 1.9999998
den_err = 0.39999933
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998937
Pold_max = 1.6004654
den_err = 0.31999413
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9340630
Pold_max = 1.4880509
den_err = 0.25597791
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.4758419
Pold_max = 1.4274097
den_err = 0.19026363
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4491467
Pold_max = 1.3811216
den_err = 0.12849870
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4382728
Pold_max = 1.3305462
den_err = 0.10290822
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4306511
Pold_max = 1.3267451
den_err = 0.083117739
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4252176
Pold_max = 1.3490507
den_err = 0.066949936
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4212932
Pold_max = 1.3653708
den_err = 0.053852540
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4184270
Pold_max = 1.3773401
den_err = 0.043283173
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4163122
Pold_max = 1.3861307
den_err = 0.034771310
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4147360
Pold_max = 1.3925900
den_err = 0.027924677
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4135489
Pold_max = 1.3973344
den_err = 0.022421685
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4126449
Pold_max = 1.4008147
den_err = 0.018000870
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4119480
Pold_max = 1.4033616
den_err = 0.014626169
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4114035
Pold_max = 1.4052182
den_err = 0.012158977
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4109718
Pold_max = 1.4065642
den_err = 0.010137470
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4106240
Pold_max = 1.4075321
den_err = 0.0084787674
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4103392
Pold_max = 1.4082200
den_err = 0.0071153360
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4101021
Pold_max = 1.4087008
den_err = 0.0059922933
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4099013
Pold_max = 1.4090285
den_err = 0.0050650989
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4097287
Pold_max = 1.4092432
den_err = 0.0043785456
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4095780
Pold_max = 1.4093748
den_err = 0.0037930859
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4094449
Pold_max = 1.4094456
den_err = 0.0032902186
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4093260
Pold_max = 1.4094721
den_err = 0.0028587312
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4092187
Pold_max = 1.4094667
den_err = 0.0024885912
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4091212
Pold_max = 1.4094385
den_err = 0.0021709687
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4090322
Pold_max = 1.4093946
den_err = 0.0018981839
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4089504
Pold_max = 1.4093399
den_err = 0.0016636144
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4088751
Pold_max = 1.4092784
den_err = 0.0014615861
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4088055
Pold_max = 1.4092128
den_err = 0.0012872597
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4087412
Pold_max = 1.4091452
den_err = 0.0011365218
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4086816
Pold_max = 1.4090773
den_err = 0.0010058849
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4086263
Pold_max = 1.4090101
den_err = 0.00089239579
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4085751
Pold_max = 1.4089444
den_err = 0.00079355665
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4085277
Pold_max = 1.4088808
den_err = 0.00070725507
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4084837
Pold_max = 1.4088196
den_err = 0.00063170438
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4084429
Pold_max = 1.4087612
den_err = 0.00056539254
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4084052
Pold_max = 1.4087057
den_err = 0.00050703865
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4083703
Pold_max = 1.4086532
den_err = 0.00045555631
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4083379
Pold_max = 1.4086036
den_err = 0.00041002261
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4083081
Pold_max = 1.4085569
den_err = 0.00036965213
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4082804
Pold_max = 1.4085131
den_err = 0.00033377517
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4082549
Pold_max = 1.4084721
den_err = 0.00030181939
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4082314
Pold_max = 1.4084338
den_err = 0.00027329458
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4082096
Pold_max = 1.4083980
den_err = 0.00024777981
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4081896
Pold_max = 1.4083647
den_err = 0.00022491272
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4081711
Pold_max = 1.4083337
den_err = 0.00020438055
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4081541
Pold_max = 1.4083049
den_err = 0.00018591264
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4081384
Pold_max = 1.4082781
den_err = 0.00016927412
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4081240
Pold_max = 1.4082533
den_err = 0.00015426061
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4081107
Pold_max = 1.4082303
den_err = 0.00014069380
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4080985
Pold_max = 1.4082091
den_err = 0.00012841767
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4080872
Pold_max = 1.4081894
den_err = 0.00011729539
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4080769
Pold_max = 1.4081712
den_err = 0.00010720662
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4080674
Pold_max = 1.4081544
den_err = 9.8045252e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4080586
Pold_max = 1.4081389
den_err = 8.9717509e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4080506
Pold_max = 1.4081246
den_err = 8.2140311e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4080432
Pold_max = 1.4081114
den_err = 7.5239889e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4080365
Pold_max = 1.4080992
den_err = 6.8950596e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4080302
Pold_max = 1.4080880
den_err = 6.3213893e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4080245
Pold_max = 1.4080777
den_err = 5.7977477e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4080193
Pold_max = 1.4080682
den_err = 5.3194524e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4080145
Pold_max = 1.4080595
den_err = 4.8823047e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4080101
Pold_max = 1.4080515
den_err = 4.4825328e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4080060
Pold_max = 1.4080441
den_err = 4.1167431e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4080023
Pold_max = 1.4080373
den_err = 3.7818777e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4079989
Pold_max = 1.4080310
den_err = 3.4751776e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4079958
Pold_max = 1.4080253
den_err = 3.1941498e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4079929
Pold_max = 1.4080200
den_err = 2.9365390e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4079903
Pold_max = 1.4080152
den_err = 2.7003026e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4079879
Pold_max = 1.4080107
den_err = 2.4835887e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4079857
Pold_max = 1.4080066
den_err = 2.2847162e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4079837
Pold_max = 1.4080029
den_err = 2.1021580e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4079818
Pold_max = 1.4079994
den_err = 1.9345256e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4079801
Pold_max = 1.4079963
den_err = 1.7805553e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4079785
Pold_max = 1.4079934
den_err = 1.6390959e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4079771
Pold_max = 1.4079907
den_err = 1.5090984e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4079758
Pold_max = 1.4079883
den_err = 1.3896059e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4079746
Pold_max = 1.4079861
den_err = 1.2797451e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4079735
Pold_max = 1.4079840
den_err = 1.1787183e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4079725
Pold_max = 1.4079821
den_err = 1.0857968e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4079716
Pold_max = 1.4079804
den_err = 1.0003142e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4079707
Pold_max = 1.4079788
den_err = 9.2166098e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Ground state calculations, time = 5.7090000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1200000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.66273
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7610000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.01556
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7620000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.352
actual force: n=  0 MOL[i].f[n]=  -0.0103749438066
all forces: n= 

s=  0 force(s,n)=  (-0.0103749438066-0j)
s=  1 force(s,n)=  (0.0430496049227-0j)
actual force: n=  1 MOL[i].f[n]=  0.0770435855207
all forces: n= 

s=  0 force(s,n)=  (0.0770435855207-0j)
s=  1 force(s,n)=  (0.0513880655743-0j)
actual force: n=  2 MOL[i].f[n]=  0.0391165994552
all forces: n= 

s=  0 force(s,n)=  (0.0391165994552-0j)
s=  1 force(s,n)=  (-0.0180515416835-0j)
actual force: n=  3 MOL[i].f[n]=  0.0528526597035
all forces: n= 

s=  0 force(s,n)=  (0.0528526597035-0j)
s=  1 force(s,n)=  (0.0105252285799-0j)
actual force: n=  4 MOL[i].f[n]=  0.0173264653518
all forces: n= 

s=  0 force(s,n)=  (0.0173264653518-0j)
s=  1 force(s,n)=  (0.0363031561253-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0562540706871
all forces: n= 

s=  0 force(s,n)=  (-0.0562540706871-0j)
s=  1 force(s,n)=  (0.0227685815807-0j)
actual force: n=  6 MOL[i].f[n]=  0.00488715867366
all forces: n= 

s=  0 force(s,n)=  (0.00488715867366-0j)
s=  1 force(s,n)=  (-0.0108513206629-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0572375289523
all forces: n= 

s=  0 force(s,n)=  (-0.0572375289523-0j)
s=  1 force(s,n)=  (-0.0795477940483-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0661518069186
all forces: n= 

s=  0 force(s,n)=  (-0.0661518069186-0j)
s=  1 force(s,n)=  (-0.0822883246343-0j)
actual force: n=  9 MOL[i].f[n]=  0.118681628714
all forces: n= 

s=  0 force(s,n)=  (0.118681628714-0j)
s=  1 force(s,n)=  (0.0635875819013-0j)
actual force: n=  10 MOL[i].f[n]=  0.0145732666681
all forces: n= 

s=  0 force(s,n)=  (0.0145732666681-0j)
s=  1 force(s,n)=  (0.0342916807642-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0882882873523
all forces: n= 

s=  0 force(s,n)=  (-0.0882882873523-0j)
s=  1 force(s,n)=  (-0.0128388011772-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0313514273685
all forces: n= 

s=  0 force(s,n)=  (-0.0313514273685-0j)
s=  1 force(s,n)=  (-0.0041302134468-0j)
actual force: n=  13 MOL[i].f[n]=  0.0596561967784
all forces: n= 

s=  0 force(s,n)=  (0.0596561967784-0j)
s=  1 force(s,n)=  (0.0406252052924-0j)
actual force: n=  14 MOL[i].f[n]=  0.13013816007
all forces: n= 

s=  0 force(s,n)=  (0.13013816007-0j)
s=  1 force(s,n)=  (0.0489149271551-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0202193375468
all forces: n= 

s=  0 force(s,n)=  (-0.0202193375468-0j)
s=  1 force(s,n)=  (-0.0111059811209-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0567252364357
all forces: n= 

s=  0 force(s,n)=  (-0.0567252364357-0j)
s=  1 force(s,n)=  (-0.0408170448128-0j)
actual force: n=  17 MOL[i].f[n]=  -0.00793019639728
all forces: n= 

s=  0 force(s,n)=  (-0.00793019639728-0j)
s=  1 force(s,n)=  (0.00208957556302-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0193818422508
all forces: n= 

s=  0 force(s,n)=  (-0.0193818422508-0j)
s=  1 force(s,n)=  (-0.0220285996631-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0246675274485
all forces: n= 

s=  0 force(s,n)=  (-0.0246675274485-0j)
s=  1 force(s,n)=  (-0.0165406700692-0j)
actual force: n=  20 MOL[i].f[n]=  0.0358666448046
all forces: n= 

s=  0 force(s,n)=  (0.0358666448046-0j)
s=  1 force(s,n)=  (0.030314977944-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0117210514429
all forces: n= 

s=  0 force(s,n)=  (-0.0117210514429-0j)
s=  1 force(s,n)=  (-0.0130785884746-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0208168181782
all forces: n= 

s=  0 force(s,n)=  (-0.0208168181782-0j)
s=  1 force(s,n)=  (-0.0198541496788-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0140077517079
all forces: n= 

s=  0 force(s,n)=  (-0.0140077517079-0j)
s=  1 force(s,n)=  (-0.0132931825097-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0586069516807
all forces: n= 

s=  0 force(s,n)=  (-0.0586069516807-0j)
s=  1 force(s,n)=  (-0.0606644378854-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0303129579248
all forces: n= 

s=  0 force(s,n)=  (-0.0303129579248-0j)
s=  1 force(s,n)=  (-0.0293850684789-0j)
actual force: n=  26 MOL[i].f[n]=  0.016313193385
all forces: n= 

s=  0 force(s,n)=  (0.016313193385-0j)
s=  1 force(s,n)=  (0.0158438779059-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0296698011923
all forces: n= 

s=  0 force(s,n)=  (-0.0296698011923-0j)
s=  1 force(s,n)=  (-0.0230553988259-0j)
actual force: n=  28 MOL[i].f[n]=  0.00558945920579
all forces: n= 

s=  0 force(s,n)=  (0.00558945920579-0j)
s=  1 force(s,n)=  (-0.00337989314629-0j)
actual force: n=  29 MOL[i].f[n]=  0.00635219670476
all forces: n= 

s=  0 force(s,n)=  (0.00635219670476-0j)
s=  1 force(s,n)=  (0.0118914958841-0j)
actual force: n=  30 MOL[i].f[n]=  0.0168435320159
all forces: n= 

s=  0 force(s,n)=  (0.0168435320159-0j)
s=  1 force(s,n)=  (0.0180289369407-0j)
actual force: n=  31 MOL[i].f[n]=  0.0104355921533
all forces: n= 

s=  0 force(s,n)=  (0.0104355921533-0j)
s=  1 force(s,n)=  (0.0102395117585-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0210037739515
all forces: n= 

s=  0 force(s,n)=  (-0.0210037739515-0j)
s=  1 force(s,n)=  (-0.0226870219774-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0348181707524
all forces: n= 

s=  0 force(s,n)=  (-0.0348181707524-0j)
s=  1 force(s,n)=  (0.0532387914193-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0149985659083
all forces: n= 

s=  0 force(s,n)=  (-0.0149985659083-0j)
s=  1 force(s,n)=  (0.00438877940617-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0846658611469
all forces: n= 

s=  0 force(s,n)=  (-0.0846658611469-0j)
s=  1 force(s,n)=  (-0.00747807297129-0j)
actual force: n=  36 MOL[i].f[n]=  -0.00660841251416
all forces: n= 

s=  0 force(s,n)=  (-0.00660841251416-0j)
s=  1 force(s,n)=  (-0.0163826800409-0j)
actual force: n=  37 MOL[i].f[n]=  0.0228037466486
all forces: n= 

s=  0 force(s,n)=  (0.0228037466486-0j)
s=  1 force(s,n)=  (0.0174221595358-0j)
actual force: n=  38 MOL[i].f[n]=  0.0148802510686
all forces: n= 

s=  0 force(s,n)=  (0.0148802510686-0j)
s=  1 force(s,n)=  (0.00944796106586-0j)
actual force: n=  39 MOL[i].f[n]=  -0.059419509802
all forces: n= 

s=  0 force(s,n)=  (-0.059419509802-0j)
s=  1 force(s,n)=  (-0.173072957832-0j)
actual force: n=  40 MOL[i].f[n]=  0.151077282139
all forces: n= 

s=  0 force(s,n)=  (0.151077282139-0j)
s=  1 force(s,n)=  (0.136015975325-0j)
actual force: n=  41 MOL[i].f[n]=  0.115574382122
all forces: n= 

s=  0 force(s,n)=  (0.115574382122-0j)
s=  1 force(s,n)=  (0.0583484459471-0j)
actual force: n=  42 MOL[i].f[n]=  0.0802441085395
all forces: n= 

s=  0 force(s,n)=  (0.0802441085395-0j)
s=  1 force(s,n)=  (0.0985228439075-0j)
actual force: n=  43 MOL[i].f[n]=  -0.152746949231
all forces: n= 

s=  0 force(s,n)=  (-0.152746949231-0j)
s=  1 force(s,n)=  (-0.146191250509-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0121706017381
all forces: n= 

s=  0 force(s,n)=  (-0.0121706017381-0j)
s=  1 force(s,n)=  (-0.00943655223031-0j)
actual force: n=  45 MOL[i].f[n]=  -0.106259921635
all forces: n= 

s=  0 force(s,n)=  (-0.106259921635-0j)
s=  1 force(s,n)=  (-0.0554172052911-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0441127044897
all forces: n= 

s=  0 force(s,n)=  (-0.0441127044897-0j)
s=  1 force(s,n)=  (-0.0337670396117-0j)
actual force: n=  47 MOL[i].f[n]=  -0.050551075841
all forces: n= 

s=  0 force(s,n)=  (-0.050551075841-0j)
s=  1 force(s,n)=  (-0.0765208908743-0j)
actual force: n=  48 MOL[i].f[n]=  0.0537435396398
all forces: n= 

s=  0 force(s,n)=  (0.0537435396398-0j)
s=  1 force(s,n)=  (0.0324333312269-0j)
actual force: n=  49 MOL[i].f[n]=  0.059345303839
all forces: n= 

s=  0 force(s,n)=  (0.059345303839-0j)
s=  1 force(s,n)=  (0.06221181527-0j)
actual force: n=  50 MOL[i].f[n]=  0.0915943107353
all forces: n= 

s=  0 force(s,n)=  (0.0915943107353-0j)
s=  1 force(s,n)=  (0.104990997908-0j)
actual force: n=  51 MOL[i].f[n]=  0.0423221728783
all forces: n= 

s=  0 force(s,n)=  (0.0423221728783-0j)
s=  1 force(s,n)=  (0.0364464119113-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0108054159537
all forces: n= 

s=  0 force(s,n)=  (-0.0108054159537-0j)
s=  1 force(s,n)=  (-0.0209344731002-0j)
actual force: n=  53 MOL[i].f[n]=  0.0494350685271
all forces: n= 

s=  0 force(s,n)=  (0.0494350685271-0j)
s=  1 force(s,n)=  (0.0660966269888-0j)
actual force: n=  54 MOL[i].f[n]=  0.0392144298416
all forces: n= 

s=  0 force(s,n)=  (0.0392144298416-0j)
s=  1 force(s,n)=  (0.0354889557136-0j)
actual force: n=  55 MOL[i].f[n]=  -0.00804731131421
all forces: n= 

s=  0 force(s,n)=  (-0.00804731131421-0j)
s=  1 force(s,n)=  (0.00612141069758-0j)
actual force: n=  56 MOL[i].f[n]=  -0.188278222668
all forces: n= 

s=  0 force(s,n)=  (-0.188278222668-0j)
s=  1 force(s,n)=  (-0.193980272275-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0125819874808
all forces: n= 

s=  0 force(s,n)=  (-0.0125819874808-0j)
s=  1 force(s,n)=  (-0.0107964181835-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00294949156202
all forces: n= 

s=  0 force(s,n)=  (-0.00294949156202-0j)
s=  1 force(s,n)=  (-0.0112637042514-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0961894344509
all forces: n= 

s=  0 force(s,n)=  (-0.0961894344509-0j)
s=  1 force(s,n)=  (-0.0945952807009-0j)
actual force: n=  60 MOL[i].f[n]=  0.0399203567493
all forces: n= 

s=  0 force(s,n)=  (0.0399203567493-0j)
s=  1 force(s,n)=  (0.0565645210023-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0262722283321
all forces: n= 

s=  0 force(s,n)=  (-0.0262722283321-0j)
s=  1 force(s,n)=  (-0.0217434229417-0j)
actual force: n=  62 MOL[i].f[n]=  0.00991200066634
all forces: n= 

s=  0 force(s,n)=  (0.00991200066634-0j)
s=  1 force(s,n)=  (0.00496060027618-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0346828594778
all forces: n= 

s=  0 force(s,n)=  (-0.0346828594778-0j)
s=  1 force(s,n)=  (-0.0349418120813-0j)
actual force: n=  64 MOL[i].f[n]=  0.041017241735
all forces: n= 

s=  0 force(s,n)=  (0.041017241735-0j)
s=  1 force(s,n)=  (0.0422050866935-0j)
actual force: n=  65 MOL[i].f[n]=  0.00151749363993
all forces: n= 

s=  0 force(s,n)=  (0.00151749363993-0j)
s=  1 force(s,n)=  (0.000210631663928-0j)
actual force: n=  66 MOL[i].f[n]=  0.0166935280508
all forces: n= 

s=  0 force(s,n)=  (0.0166935280508-0j)
s=  1 force(s,n)=  (0.0168257840011-0j)
actual force: n=  67 MOL[i].f[n]=  0.0133573738815
all forces: n= 

s=  0 force(s,n)=  (0.0133573738815-0j)
s=  1 force(s,n)=  (0.00750132633662-0j)
actual force: n=  68 MOL[i].f[n]=  0.161606398206
all forces: n= 

s=  0 force(s,n)=  (0.161606398206-0j)
s=  1 force(s,n)=  (0.146501902679-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0297064855708
all forces: n= 

s=  0 force(s,n)=  (-0.0297064855708-0j)
s=  1 force(s,n)=  (-0.0294875067664-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0110848173857
all forces: n= 

s=  0 force(s,n)=  (-0.0110848173857-0j)
s=  1 force(s,n)=  (-0.0112809810862-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00756361692347
all forces: n= 

s=  0 force(s,n)=  (-0.00756361692347-0j)
s=  1 force(s,n)=  (-0.00703811866473-0j)
actual force: n=  72 MOL[i].f[n]=  0.00773922918
all forces: n= 

s=  0 force(s,n)=  (0.00773922918-0j)
s=  1 force(s,n)=  (0.00699350982989-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0214699209896
all forces: n= 

s=  0 force(s,n)=  (-0.0214699209896-0j)
s=  1 force(s,n)=  (-0.0180172314574-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0167874251404
all forces: n= 

s=  0 force(s,n)=  (-0.0167874251404-0j)
s=  1 force(s,n)=  (-0.0176218262112-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0077396414648
all forces: n= 

s=  0 force(s,n)=  (-0.0077396414648-0j)
s=  1 force(s,n)=  (-0.00669238108172-0j)
actual force: n=  76 MOL[i].f[n]=  0.0100219601849
all forces: n= 

s=  0 force(s,n)=  (0.0100219601849-0j)
s=  1 force(s,n)=  (0.00400855041276-0j)
actual force: n=  77 MOL[i].f[n]=  0.0375354255382
all forces: n= 

s=  0 force(s,n)=  (0.0375354255382-0j)
s=  1 force(s,n)=  (0.033449283348-0j)
half  4.68719927144 10.3787283655 0.0528526597035 -113.555506434
end  4.68719927144 10.9072549625 0.0528526597035 0.205402185787
Hopping probability matrix = 

     0.36683310     0.63316690
     0.24784266     0.75215734
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.68719927144 10.3801274743 0.0528526597035
n= 0 D(0,1,n)=  13.7110451256
n= 1 D(0,1,n)=  -2.22993681518
n= 2 D(0,1,n)=  -12.2964546482
n= 3 D(0,1,n)=  -18.0630755778
n= 4 D(0,1,n)=  -8.76114691995
n= 5 D(0,1,n)=  4.93220828249
n= 6 D(0,1,n)=  -4.86147756753
n= 7 D(0,1,n)=  3.36033301238
n= 8 D(0,1,n)=  -15.9577018904
n= 9 D(0,1,n)=  21.947385761
n= 10 D(0,1,n)=  -7.98591191401
n= 11 D(0,1,n)=  17.3904891489
n= 12 D(0,1,n)=  2.22785816203
n= 13 D(0,1,n)=  8.66052374057
n= 14 D(0,1,n)=  -18.9804024627
n= 15 D(0,1,n)=  -6.48356649979
n= 16 D(0,1,n)=  12.4835986805
n= 17 D(0,1,n)=  7.70622434475
n= 18 D(0,1,n)=  3.016830265
n= 19 D(0,1,n)=  3.83321480695
n= 20 D(0,1,n)=  -0.319614196326
n= 21 D(0,1,n)=  1.1081438196
n= 22 D(0,1,n)=  4.23014591186
n= 23 D(0,1,n)=  4.13612830075
n= 24 D(0,1,n)=  -6.1126878522
n= 25 D(0,1,n)=  1.11012888276
n= 26 D(0,1,n)=  2.97200892161
n= 27 D(0,1,n)=  -1.00938673326
n= 28 D(0,1,n)=  -3.36017045663
n= 29 D(0,1,n)=  -3.57803950869
n= 30 D(0,1,n)=  -1.81137432293
n= 31 D(0,1,n)=  -0.219681164655
n= 32 D(0,1,n)=  3.14821410505
n= 33 D(0,1,n)=  -1.09636713825
n= 34 D(0,1,n)=  -19.3385222887
n= 35 D(0,1,n)=  16.2485068094
n= 36 D(0,1,n)=  5.562898889
n= 37 D(0,1,n)=  -7.35707387249
n= 38 D(0,1,n)=  3.67410985662
n= 39 D(0,1,n)=  -19.3634840478
n= 40 D(0,1,n)=  15.4348582945
n= 41 D(0,1,n)=  -10.782780503
n= 42 D(0,1,n)=  1.1080802521
n= 43 D(0,1,n)=  0.315286960276
n= 44 D(0,1,n)=  0.000486204301882
n= 45 D(0,1,n)=  -14.0013706826
n= 46 D(0,1,n)=  -3.92489690279
n= 47 D(0,1,n)=  -1.56840663579
n= 48 D(0,1,n)=  1.24857851366
n= 49 D(0,1,n)=  7.23321413206
n= 50 D(0,1,n)=  5.89237357286
n= 51 D(0,1,n)=  0.320520695122
n= 52 D(0,1,n)=  -3.99294177646
n= 53 D(0,1,n)=  8.4688378652
n= 54 D(0,1,n)=  -17.4397280944
n= 55 D(0,1,n)=  12.7931164729
n= 56 D(0,1,n)=  -54.129408091
n= 57 D(0,1,n)=  8.04852838487
n= 58 D(0,1,n)=  5.3691597809
n= 59 D(0,1,n)=  20.422652998
n= 60 D(0,1,n)=  20.5720743226
n= 61 D(0,1,n)=  -12.5808198519
n= 62 D(0,1,n)=  4.94061354669
n= 63 D(0,1,n)=  -4.90810113528
n= 64 D(0,1,n)=  0.219894891903
n= 65 D(0,1,n)=  -1.29987846486
n= 66 D(0,1,n)=  -3.76440404181
n= 67 D(0,1,n)=  -6.90834969993
n= 68 D(0,1,n)=  14.6062661092
n= 69 D(0,1,n)=  23.2242365157
n= 70 D(0,1,n)=  2.12331110758
n= 71 D(0,1,n)=  1.70531807061
n= 72 D(0,1,n)=  -0.346030911844
n= 73 D(0,1,n)=  0.8202367602
n= 74 D(0,1,n)=  0.0687399452412
n= 75 D(0,1,n)=  -2.83512610074
n= 76 D(0,1,n)=  -1.32757177262
n= 77 D(0,1,n)=  2.59950831931
v=  [-0.00037117875796844897, 0.00041323711334734242, -0.00088032988171351666, 0.00049824070423506648, -0.00014994841375680904, -6.9859283630400467e-05, -0.00091813174561340542, -0.00043709009282867623, 0.00029081109017127965, -0.00050391070177218571, -8.4866747043675587e-05, 0.00062997771890965586, 0.00048745855958545422, 0.00042792262457480947, -1.2267827392794545e-05, 0.00086412389643592978, -0.00075870100322032957, 0.00064760571771991019, -0.0021357402065479039, 0.0036491617584460765, -0.00074712882312175165, -0.00051490292253030087, 0.0014481139347378384, 0.00068279654271581494, -0.0019102403974498251, -0.0029389247087444289, 0.003972936665440803, -0.0014817724921476609, 0.0008450724423940386, -0.002180151444257651, 0.0014578681343372884, -0.0018840294375325744, -0.0035933715414514589, -7.8618492155908297e-05, 0.00042917058495338259, -0.00038942408370143687, -0.0013370157080346066, -0.0016302438297329253, -0.0017851913073791065, 0.00031421472574009605, -0.00026956783732366235, -0.00024973724984196828, 0.00012692036207497348, -0.00056996603617916826, 0.00096384527181255929, 0.00079958169774010804, -0.00076121058493101499, -2.3195454065504384e-05, -0.00023380397230723962, 0.00082261020938081313, 7.7542038504929792e-05, -0.00042352708856294662, 0.00049741628164454079, 0.0003157858636276882, -0.00015129525853206771, 0.00011033023609950332, -9.0134414373363369e-05, 0.00063885895542275736, 0.0007212909596345285, -4.7432494889113789e-05, 0.00027295851361854446, -0.00078866429444981773, -0.00045054677712221426, 0.00035389781987042577, 0.0014772970464335363, 0.0028784348977679572, 3.7721989005920143e-05, 0.00035300424592349475, 0.00047286362469131529, -0.00046147772419471056, -0.0009773030585236138, -0.001835298686505474, -0.00095630881222458393, -0.00060756340301704984, -0.00018736341806924555, -0.0013227714313625029, 0.002490867009781642, -6.2942827564645482e-05]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999739
Pold_max = 1.9999574
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999574
den_err = 1.9996317
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999841
Pold_max = 1.9999739
den_err = 1.9999123
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999996
den_err = 1.9999858
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999913
Pold_max = 1.9999841
den_err = 1.9999859
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999997
den_err = 1.9999971
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999914
Pold_max = 1.9999913
den_err = 1.9999972
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999804
Pold_max = 1.9999998
den_err = 0.39999935
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998916
Pold_max = 1.6004472
den_err = 0.31999407
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9376852
Pold_max = 1.4889102
den_err = 0.25597748
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.4792356
Pold_max = 1.4208922
den_err = 0.19097114
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4522483
Pold_max = 1.3748158
den_err = 0.12846414
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4326860
Pold_max = 1.3256429
den_err = 0.10249022
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4189533
Pold_max = 1.3214522
den_err = 0.082697515
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4118009
Pold_max = 1.3422377
den_err = 0.066644707
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4076515
Pold_max = 1.3572870
den_err = 0.053625910
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4045846
Pold_max = 1.3681897
den_err = 0.043112076
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4022923
Pold_max = 1.3760821
den_err = 0.034640386
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4005601
Pold_max = 1.3817826
den_err = 0.027823336
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.3992367
Pold_max = 1.3858845
den_err = 0.022342431
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.3982138
Pold_max = 1.3888196
den_err = 0.017938294
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.3974135
Pold_max = 1.3909031
den_err = 0.014553817
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.3967792
Pold_max = 1.3923652
den_err = 0.012056865
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.3962695
Pold_max = 1.3933749
den_err = 0.010015762
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.3958540
Pold_max = 1.3940557
den_err = 0.0083450781
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.3955105
Pold_max = 1.3944985
den_err = 0.0069753296
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.3952223
Pold_max = 1.3947696
den_err = 0.0058685104
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.3949772
Pold_max = 1.3949178
den_err = 0.0050770314
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.3947659
Pold_max = 1.3949787
den_err = 0.0043937421
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.3945817
Pold_max = 1.3949784
den_err = 0.0038056795
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.3944192
Pold_max = 1.3949359
den_err = 0.0033005449
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.3942746
Pold_max = 1.3948650
den_err = 0.0028670777
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.3941450
Pold_max = 1.3947759
den_err = 0.0024952076
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.3940279
Pold_max = 1.3946756
den_err = 0.0021760745
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.3939217
Pold_max = 1.3945695
den_err = 0.0019019732
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.3938249
Pold_max = 1.3944612
den_err = 0.0016662600
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.3937363
Pold_max = 1.3943533
den_err = 0.0014632419
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.3936551
Pold_max = 1.3942476
den_err = 0.0012880633
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.3935805
Pold_max = 1.3941454
den_err = 0.0011365964
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.3935119
Pold_max = 1.3940473
den_err = 0.0010053402
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.3934488
Pold_max = 1.3939540
den_err = 0.00089132959
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.3933906
Pold_max = 1.3938656
den_err = 0.00079205589
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.3933369
Pold_max = 1.3937822
den_err = 0.00070539677
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.3932875
Pold_max = 1.3937039
den_err = 0.00062955652
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.3932420
Pold_max = 1.3936305
den_err = 0.00056301491
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.3932000
Pold_max = 1.3935619
den_err = 0.00050448361
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.3931613
Pold_max = 1.3934979
den_err = 0.00045286946
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.3931256
Pold_max = 1.3934383
den_err = 0.00040724350
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.3930928
Pold_max = 1.3933829
den_err = 0.00036681487
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.3930626
Pold_max = 1.3933315
den_err = 0.00033090896
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.3930348
Pold_max = 1.3932837
den_err = 0.00029894908
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.3930093
Pold_max = 1.3932395
den_err = 0.00027044114
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.3929858
Pold_max = 1.3931986
den_err = 0.00024496077
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.3929642
Pold_max = 1.3931607
den_err = 0.00022214259
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.3929443
Pold_max = 1.3931257
den_err = 0.00020167116
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.3929261
Pold_max = 1.3930934
den_err = 0.00018327351
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.3929093
Pold_max = 1.3930636
den_err = 0.00016671271
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.3928940
Pold_max = 1.3930361
den_err = 0.00015178262
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.3928799
Pold_max = 1.3930107
den_err = 0.00013830339
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.3928669
Pold_max = 1.3929874
den_err = 0.00012611773
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.3928551
Pold_max = 1.3929659
den_err = 0.00011508765
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.3928442
Pold_max = 1.3929461
den_err = 0.00010509188
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.3928342
Pold_max = 1.3929279
den_err = 9.6023493e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.3928251
Pold_max = 1.3929111
den_err = 8.7788046e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.3928167
Pold_max = 1.3928958
den_err = 8.0301902e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.3928090
Pold_max = 1.3928816
den_err = 7.3490833e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.3928020
Pold_max = 1.3928686
den_err = 6.7288823e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.3927956
Pold_max = 1.3928567
den_err = 6.1637040e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.3927897
Pold_max = 1.3928458
den_err = 5.6482952e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.3927843
Pold_max = 1.3928357
den_err = 5.1779565e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.3927793
Pold_max = 1.3928265
den_err = 4.7484769e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.3927748
Pold_max = 1.3928181
den_err = 4.3560764e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.3927707
Pold_max = 1.3928103
den_err = 3.9973569e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.3927669
Pold_max = 1.3928032
den_err = 3.6692590e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.3927634
Pold_max = 1.3927967
den_err = 3.3690244e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.3927603
Pold_max = 1.3927908
den_err = 3.0941631e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.3927574
Pold_max = 1.3927853
den_err = 2.8424244e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.3927547
Pold_max = 1.3927803
den_err = 2.6117719e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.3927523
Pold_max = 1.3927757
den_err = 2.4003605e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.3927501
Pold_max = 1.3927715
den_err = 2.2065174e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.3927481
Pold_max = 1.3927677
den_err = 2.0287243e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.3927462
Pold_max = 1.3927642
den_err = 1.8656015e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.3927445
Pold_max = 1.3927609
den_err = 1.7158950e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.3927430
Pold_max = 1.3927580
den_err = 1.5784633e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.3927416
Pold_max = 1.3927553
den_err = 1.4522674e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.3927403
Pold_max = 1.3927528
den_err = 1.3363600e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.3927391
Pold_max = 1.3927506
den_err = 1.2298776e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.3927380
Pold_max = 1.3927485
den_err = 1.1320324e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.3927371
Pold_max = 1.3927467
den_err = 1.0421051e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.3927362
Pold_max = 1.3927449
den_err = 9.5943849e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.6930000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Derivative couplings computations for all atoms, time = 3.1210000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.27307
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7600000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.62262
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7930000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.367
actual force: n=  0 MOL[i].f[n]=  -0.00265457997646
all forces: n= 

s=  0 force(s,n)=  (-0.00265457997646-0j)
s=  1 force(s,n)=  (0.0498789562713-0j)
actual force: n=  1 MOL[i].f[n]=  0.094612799356
all forces: n= 

s=  0 force(s,n)=  (0.094612799356-0j)
s=  1 force(s,n)=  (0.0673859620797-0j)
actual force: n=  2 MOL[i].f[n]=  0.055887256854
all forces: n= 

s=  0 force(s,n)=  (0.055887256854-0j)
s=  1 force(s,n)=  (-0.00612380596099-0j)
actual force: n=  3 MOL[i].f[n]=  0.0332770487047
all forces: n= 

s=  0 force(s,n)=  (0.0332770487047-0j)
s=  1 force(s,n)=  (-0.00471950917113-0j)
actual force: n=  4 MOL[i].f[n]=  0.0172131193411
all forces: n= 

s=  0 force(s,n)=  (0.0172131193411-0j)
s=  1 force(s,n)=  (0.0358944635381-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0506863899081
all forces: n= 

s=  0 force(s,n)=  (-0.0506863899081-0j)
s=  1 force(s,n)=  (0.031555058827-0j)
actual force: n=  6 MOL[i].f[n]=  0.0471533460063
all forces: n= 

s=  0 force(s,n)=  (0.0471533460063-0j)
s=  1 force(s,n)=  (0.0260706552418-0j)
actual force: n=  7 MOL[i].f[n]=  -0.04042270903
all forces: n= 

s=  0 force(s,n)=  (-0.04042270903-0j)
s=  1 force(s,n)=  (-0.065254662592-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0779363765873
all forces: n= 

s=  0 force(s,n)=  (-0.0779363765873-0j)
s=  1 force(s,n)=  (-0.0959541180323-0j)
actual force: n=  9 MOL[i].f[n]=  0.096835519358
all forces: n= 

s=  0 force(s,n)=  (0.096835519358-0j)
s=  1 force(s,n)=  (0.0439780853631-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0169037891699
all forces: n= 

s=  0 force(s,n)=  (-0.0169037891699-0j)
s=  1 force(s,n)=  (0.00442279223638-0j)
actual force: n=  11 MOL[i].f[n]=  -0.103019711948
all forces: n= 

s=  0 force(s,n)=  (-0.103019711948-0j)
s=  1 force(s,n)=  (-0.0308897787655-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0476101041749
all forces: n= 

s=  0 force(s,n)=  (-0.0476101041749-0j)
s=  1 force(s,n)=  (-0.0262378442231-0j)
actual force: n=  13 MOL[i].f[n]=  0.0449028257894
all forces: n= 

s=  0 force(s,n)=  (0.0449028257894-0j)
s=  1 force(s,n)=  (0.0230060104465-0j)
actual force: n=  14 MOL[i].f[n]=  0.131727842198
all forces: n= 

s=  0 force(s,n)=  (0.131727842198-0j)
s=  1 force(s,n)=  (0.0545622805988-0j)
actual force: n=  15 MOL[i].f[n]=  0.00989849672249
all forces: n= 

s=  0 force(s,n)=  (0.00989849672249-0j)
s=  1 force(s,n)=  (0.0238199463692-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0690675015865
all forces: n= 

s=  0 force(s,n)=  (-0.0690675015865-0j)
s=  1 force(s,n)=  (-0.047636100017-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0555355905452
all forces: n= 

s=  0 force(s,n)=  (-0.0555355905452-0j)
s=  1 force(s,n)=  (-0.0417808156241-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0239976306873
all forces: n= 

s=  0 force(s,n)=  (-0.0239976306873-0j)
s=  1 force(s,n)=  (-0.0267660955518-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0340115651028
all forces: n= 

s=  0 force(s,n)=  (-0.0340115651028-0j)
s=  1 force(s,n)=  (-0.026020362284-0j)
actual force: n=  20 MOL[i].f[n]=  0.0364329213775
all forces: n= 

s=  0 force(s,n)=  (0.0364329213775-0j)
s=  1 force(s,n)=  (0.0307084097088-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0146265568328
all forces: n= 

s=  0 force(s,n)=  (-0.0146265568328-0j)
s=  1 force(s,n)=  (-0.0162528054835-0j)
actual force: n=  22 MOL[i].f[n]=  -0.034164539345
all forces: n= 

s=  0 force(s,n)=  (-0.034164539345-0j)
s=  1 force(s,n)=  (-0.0329707854905-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0274592346581
all forces: n= 

s=  0 force(s,n)=  (-0.0274592346581-0j)
s=  1 force(s,n)=  (-0.0268385782787-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0232285195472
all forces: n= 

s=  0 force(s,n)=  (-0.0232285195472-0j)
s=  1 force(s,n)=  (-0.0246585043477-0j)
actual force: n=  25 MOL[i].f[n]=  -0.00240946775737
all forces: n= 

s=  0 force(s,n)=  (-0.00240946775737-0j)
s=  1 force(s,n)=  (-0.00229644398418-0j)
actual force: n=  26 MOL[i].f[n]=  0.0147405516042
all forces: n= 

s=  0 force(s,n)=  (0.0147405516042-0j)
s=  1 force(s,n)=  (0.0150813058019-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0285989845715
all forces: n= 

s=  0 force(s,n)=  (-0.0285989845715-0j)
s=  1 force(s,n)=  (-0.0227040909914-0j)
actual force: n=  28 MOL[i].f[n]=  0.0152207688444
all forces: n= 

s=  0 force(s,n)=  (0.0152207688444-0j)
s=  1 force(s,n)=  (0.00683849130296-0j)
actual force: n=  29 MOL[i].f[n]=  0.0170602771069
all forces: n= 

s=  0 force(s,n)=  (0.0170602771069-0j)
s=  1 force(s,n)=  (0.0221218386987-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0170315106136
all forces: n= 

s=  0 force(s,n)=  (-0.0170315106136-0j)
s=  1 force(s,n)=  (-0.0157898225026-0j)
actual force: n=  31 MOL[i].f[n]=  0.0198886762777
all forces: n= 

s=  0 force(s,n)=  (0.0198886762777-0j)
s=  1 force(s,n)=  (0.0197963404704-0j)
actual force: n=  32 MOL[i].f[n]=  0.0155579427214
all forces: n= 

s=  0 force(s,n)=  (0.0155579427214-0j)
s=  1 force(s,n)=  (0.0135624571363-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0337027663851
all forces: n= 

s=  0 force(s,n)=  (-0.0337027663851-0j)
s=  1 force(s,n)=  (0.0553670176805-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0409009017165
all forces: n= 

s=  0 force(s,n)=  (-0.0409009017165-0j)
s=  1 force(s,n)=  (-0.0220610621054-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0575883401474
all forces: n= 

s=  0 force(s,n)=  (-0.0575883401474-0j)
s=  1 force(s,n)=  (0.0181739005647-0j)
actual force: n=  36 MOL[i].f[n]=  -0.016862471571
all forces: n= 

s=  0 force(s,n)=  (-0.016862471571-0j)
s=  1 force(s,n)=  (-0.0267517341068-0j)
actual force: n=  37 MOL[i].f[n]=  0.0424444260145
all forces: n= 

s=  0 force(s,n)=  (0.0424444260145-0j)
s=  1 force(s,n)=  (0.037262001931-0j)
actual force: n=  38 MOL[i].f[n]=  0.0169797620657
all forces: n= 

s=  0 force(s,n)=  (0.0169797620657-0j)
s=  1 force(s,n)=  (0.01125144471-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0630539239639
all forces: n= 

s=  0 force(s,n)=  (-0.0630539239639-0j)
s=  1 force(s,n)=  (-0.176267480561-0j)
actual force: n=  40 MOL[i].f[n]=  0.152030807631
all forces: n= 

s=  0 force(s,n)=  (0.152030807631-0j)
s=  1 force(s,n)=  (0.137558229775-0j)
actual force: n=  41 MOL[i].f[n]=  0.104112350823
all forces: n= 

s=  0 force(s,n)=  (0.104112350823-0j)
s=  1 force(s,n)=  (0.0476740463015-0j)
actual force: n=  42 MOL[i].f[n]=  0.0774474313389
all forces: n= 

s=  0 force(s,n)=  (0.0774474313389-0j)
s=  1 force(s,n)=  (0.095807793837-0j)
actual force: n=  43 MOL[i].f[n]=  -0.149108401684
all forces: n= 

s=  0 force(s,n)=  (-0.149108401684-0j)
s=  1 force(s,n)=  (-0.142558312442-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0131146942962
all forces: n= 

s=  0 force(s,n)=  (-0.0131146942962-0j)
s=  1 force(s,n)=  (-0.0101830409133-0j)
actual force: n=  45 MOL[i].f[n]=  -0.124067971136
all forces: n= 

s=  0 force(s,n)=  (-0.124067971136-0j)
s=  1 force(s,n)=  (-0.0733485819114-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0375315356959
all forces: n= 

s=  0 force(s,n)=  (-0.0375315356959-0j)
s=  1 force(s,n)=  (-0.0276857988611-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0478679416331
all forces: n= 

s=  0 force(s,n)=  (-0.0478679416331-0j)
s=  1 force(s,n)=  (-0.0745680655118-0j)
actual force: n=  48 MOL[i].f[n]=  0.0749867394767
all forces: n= 

s=  0 force(s,n)=  (0.0749867394767-0j)
s=  1 force(s,n)=  (0.0534583801665-0j)
actual force: n=  49 MOL[i].f[n]=  0.0550096584055
all forces: n= 

s=  0 force(s,n)=  (0.0550096584055-0j)
s=  1 force(s,n)=  (0.0581836543176-0j)
actual force: n=  50 MOL[i].f[n]=  0.096254039893
all forces: n= 

s=  0 force(s,n)=  (0.096254039893-0j)
s=  1 force(s,n)=  (0.109385520133-0j)
actual force: n=  51 MOL[i].f[n]=  0.0718626312319
all forces: n= 

s=  0 force(s,n)=  (0.0718626312319-0j)
s=  1 force(s,n)=  (0.0656721414349-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0181471320839
all forces: n= 

s=  0 force(s,n)=  (-0.0181471320839-0j)
s=  1 force(s,n)=  (-0.028130418557-0j)
actual force: n=  53 MOL[i].f[n]=  0.0345125848554
all forces: n= 

s=  0 force(s,n)=  (0.0345125848554-0j)
s=  1 force(s,n)=  (0.0519753133834-0j)
actual force: n=  54 MOL[i].f[n]=  0.035347307039
all forces: n= 

s=  0 force(s,n)=  (0.035347307039-0j)
s=  1 force(s,n)=  (0.0319958619633-0j)
actual force: n=  55 MOL[i].f[n]=  -0.00944108857611
all forces: n= 

s=  0 force(s,n)=  (-0.00944108857611-0j)
s=  1 force(s,n)=  (0.00461762670643-0j)
actual force: n=  56 MOL[i].f[n]=  -0.177825954639
all forces: n= 

s=  0 force(s,n)=  (-0.177825954639-0j)
s=  1 force(s,n)=  (-0.183645160711-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0154922133787
all forces: n= 

s=  0 force(s,n)=  (-0.0154922133787-0j)
s=  1 force(s,n)=  (-0.0136589910566-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00365778586541
all forces: n= 

s=  0 force(s,n)=  (-0.00365778586541-0j)
s=  1 force(s,n)=  (-0.0119145302519-0j)
actual force: n=  59 MOL[i].f[n]=  -0.101181043232
all forces: n= 

s=  0 force(s,n)=  (-0.101181043232-0j)
s=  1 force(s,n)=  (-0.0996813388562-0j)
actual force: n=  60 MOL[i].f[n]=  0.0214815147233
all forces: n= 

s=  0 force(s,n)=  (0.0214815147233-0j)
s=  1 force(s,n)=  (0.0387201708625-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0204006850997
all forces: n= 

s=  0 force(s,n)=  (-0.0204006850997-0j)
s=  1 force(s,n)=  (-0.0160092141941-0j)
actual force: n=  62 MOL[i].f[n]=  0.03135205306
all forces: n= 

s=  0 force(s,n)=  (0.03135205306-0j)
s=  1 force(s,n)=  (0.0259796946537-0j)
actual force: n=  63 MOL[i].f[n]=  -0.044960023716
all forces: n= 

s=  0 force(s,n)=  (-0.044960023716-0j)
s=  1 force(s,n)=  (-0.0452345496717-0j)
actual force: n=  64 MOL[i].f[n]=  0.0428481970574
all forces: n= 

s=  0 force(s,n)=  (0.0428481970574-0j)
s=  1 force(s,n)=  (0.0441513307598-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00456644784318
all forces: n= 

s=  0 force(s,n)=  (-0.00456644784318-0j)
s=  1 force(s,n)=  (-0.00590727180405-0j)
actual force: n=  66 MOL[i].f[n]=  0.0030188733952
all forces: n= 

s=  0 force(s,n)=  (0.0030188733952-0j)
s=  1 force(s,n)=  (0.00276008068913-0j)
actual force: n=  67 MOL[i].f[n]=  0.0155135917911
all forces: n= 

s=  0 force(s,n)=  (0.0155135917911-0j)
s=  1 force(s,n)=  (0.00970198857136-0j)
actual force: n=  68 MOL[i].f[n]=  0.144202109223
all forces: n= 

s=  0 force(s,n)=  (0.144202109223-0j)
s=  1 force(s,n)=  (0.129816283195-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0198161322329
all forces: n= 

s=  0 force(s,n)=  (-0.0198161322329-0j)
s=  1 force(s,n)=  (-0.0195960413168-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0110145702135
all forces: n= 

s=  0 force(s,n)=  (-0.0110145702135-0j)
s=  1 force(s,n)=  (-0.0112045157784-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00266991038492
all forces: n= 

s=  0 force(s,n)=  (-0.00266991038492-0j)
s=  1 force(s,n)=  (-0.00214590297304-0j)
actual force: n=  72 MOL[i].f[n]=  0.00976436775218
all forces: n= 

s=  0 force(s,n)=  (0.00976436775218-0j)
s=  1 force(s,n)=  (0.00894475659737-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0213888789779
all forces: n= 

s=  0 force(s,n)=  (-0.0213888789779-0j)
s=  1 force(s,n)=  (-0.0180449654612-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0170634673129
all forces: n= 

s=  0 force(s,n)=  (-0.0170634673129-0j)
s=  1 force(s,n)=  (-0.0178660304456-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00536988696188
all forces: n= 

s=  0 force(s,n)=  (-0.00536988696188-0j)
s=  1 force(s,n)=  (-0.00448779558165-0j)
actual force: n=  76 MOL[i].f[n]=  0.00888568139656
all forces: n= 

s=  0 force(s,n)=  (0.00888568139656-0j)
s=  1 force(s,n)=  (0.00296827988302-0j)
actual force: n=  77 MOL[i].f[n]=  0.037695411354
all forces: n= 

s=  0 force(s,n)=  (0.037695411354-0j)
s=  1 force(s,n)=  (0.0337363541642-0j)
half  4.69716408553 10.9086540713 0.0332770487047 -113.557122582
end  4.69716408553 11.2414245583 0.0332770487047 0.207152374189
Hopping probability matrix = 

     0.92586686    0.074133140
    0.098548757     0.90145124
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.69716408553 11.9158995163 0.0332770487047
n= 0 D(0,1,n)=  2.65172476902
n= 1 D(0,1,n)=  -1.43528785979
n= 2 D(0,1,n)=  -2.48332927783
n= 3 D(0,1,n)=  -2.13715416885
n= 4 D(0,1,n)=  1.1542471172
n= 5 D(0,1,n)=  2.17903724261
n= 6 D(0,1,n)=  0.493698043151
n= 7 D(0,1,n)=  -0.0159212753774
n= 8 D(0,1,n)=  4.88423351352
n= 9 D(0,1,n)=  -6.21560654556
n= 10 D(0,1,n)=  -0.487358231802
n= 11 D(0,1,n)=  12.7060576787
n= 12 D(0,1,n)=  -2.52317322722
n= 13 D(0,1,n)=  0.925603668107
n= 14 D(0,1,n)=  -10.4892067424
n= 15 D(0,1,n)=  3.42357058676
n= 16 D(0,1,n)=  1.48893345042
n= 17 D(0,1,n)=  2.80673792618
n= 18 D(0,1,n)=  0.554730924885
n= 19 D(0,1,n)=  0.789347573127
n= 20 D(0,1,n)=  -0.31638170591
n= 21 D(0,1,n)=  -0.29780988295
n= 22 D(0,1,n)=  -1.4097022901
n= 23 D(0,1,n)=  -0.621314199069
n= 24 D(0,1,n)=  1.13440179661
n= 25 D(0,1,n)=  -0.654144909443
n= 26 D(0,1,n)=  -0.834196457599
n= 27 D(0,1,n)=  -0.268297356148
n= 28 D(0,1,n)=  -0.401146425617
n= 29 D(0,1,n)=  -0.375902075237
n= 30 D(0,1,n)=  -0.168987296054
n= 31 D(0,1,n)=  -0.0660752818863
n= 32 D(0,1,n)=  0.00733125107788
n= 33 D(0,1,n)=  3.2159921144
n= 34 D(0,1,n)=  -3.02549768709
n= 35 D(0,1,n)=  -7.38309737136
n= 36 D(0,1,n)=  1.45815179844
n= 37 D(0,1,n)=  -0.720874897948
n= 38 D(0,1,n)=  0.807780601682
n= 39 D(0,1,n)=  1.34581163547
n= 40 D(0,1,n)=  3.52910652389
n= 41 D(0,1,n)=  -0.859344960331
n= 42 D(0,1,n)=  0.0031928415687
n= 43 D(0,1,n)=  -0.450596726925
n= 44 D(0,1,n)=  0.0393169100922
n= 45 D(0,1,n)=  -2.23865112788
n= 46 D(0,1,n)=  0.0435693393468
n= 47 D(0,1,n)=  -0.984511182388
n= 48 D(0,1,n)=  -2.2880295037
n= 49 D(0,1,n)=  -0.500500628884
n= 50 D(0,1,n)=  3.36764288847
n= 51 D(0,1,n)=  -0.970662126275
n= 52 D(0,1,n)=  -0.838775085716
n= 53 D(0,1,n)=  0.825095738724
n= 54 D(0,1,n)=  17.2763241084
n= 55 D(0,1,n)=  -0.629137625249
n= 56 D(0,1,n)=  5.2631085633
n= 57 D(0,1,n)=  -0.195977402003
n= 58 D(0,1,n)=  -1.43307878581
n= 59 D(0,1,n)=  -2.55809928344
n= 60 D(0,1,n)=  3.52019322273
n= 61 D(0,1,n)=  -0.469944860034
n= 62 D(0,1,n)=  -0.308049220912
n= 63 D(0,1,n)=  -2.02203964037
n= 64 D(0,1,n)=  0.581358049081
n= 65 D(0,1,n)=  0.074179226009
n= 66 D(0,1,n)=  -6.46632621833
n= 67 D(0,1,n)=  1.7231083986
n= 68 D(0,1,n)=  -2.14441409605
n= 69 D(0,1,n)=  -8.61666844539
n= 70 D(0,1,n)=  2.10061254584
n= 71 D(0,1,n)=  -3.5072814483
n= 72 D(0,1,n)=  -0.0926875661599
n= 73 D(0,1,n)=  0.25585611075
n= 74 D(0,1,n)=  0.140685775729
n= 75 D(0,1,n)=  -0.575721334573
n= 76 D(0,1,n)=  -0.0537002046882
n= 77 D(0,1,n)=  -0.236079295335
v=  [-0.00041182680652849277, 0.00052035269382987481, -0.00079348228890195182, 0.00055944444919944672, -0.00015086244508767313, -0.00014756979789813519, -0.00088217459225972965, -0.00047378584657547748, 0.00014921440544152478, -0.0003258590611705774, -9.3282984532797524e-05, 0.00035272068560202627, 0.00048033793203461762, 0.00045559829639090209, 0.0002592587652858617, 0.00082381707432213017, -0.00084325479108050036, 0.00055641760719063319, -0.0024922384884743022, 0.0031433625782406518, -0.00029621131274089492, -0.00062296104904711435, 0.001318366188694153, 0.00049062014358429668, -0.0023579331711208913, -0.0028527936796810278, 0.004276673038059114, -0.0017469905610494436, 0.0010796538078503045, -0.001929882972857958, 0.0013015049102665256, -0.0016561906047764835, -0.0034252815847847186, -0.00014476932950457206, 0.00043452896409930587, -0.00034327528303046515, -0.0017710220870477849, -0.00104441352940569, -0.0017391127630678237, 0.00024818907208649796, -0.00019410178559793395, -0.00015756302996864762, 0.00096939217520842407, -0.0021156244084576314, 0.00081433777713387358, 0.00071851727176547948, -0.00079612284018474417, -5.2730574291724613e-05, -0.00013232456320980642, 0.00088007475519913403, 0.00011692526091455222, -0.00034389060662210868, 0.00049292975784664299, 0.00033541904659786651, -0.00036803494935561159, 0.00011077468213111529, -0.00032843929275028563, 0.00050388699576391245, 0.00092762639925249172, -0.00070940643545038473, 0.00024183976016422002, -0.0008005258731241322, -0.00041746701103351268, 0.00021181776352758704, 0.0018438462916155523, 0.0028159875361560495, 0.0001336881853484128, 0.00034233791248977662, 0.00063549960550057544, 0.00080285180775403482, -0.0014580059847604436, -0.0012619377867610522, -0.00083410270322046448, -0.00088432946300382766, -0.00039726503299947712, -0.0012823350641512565, 0.002596811954938146, 0.00038792394112666508]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999753
Pold_max = 1.9999485
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999485
den_err = 1.9996282
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999848
Pold_max = 1.9999753
den_err = 1.9999228
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999996
den_err = 1.9999868
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999912
Pold_max = 1.9999848
den_err = 1.9999869
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999997
den_err = 1.9999972
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999912
Pold_max = 1.9999912
den_err = 1.9999973
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999801
Pold_max = 1.9999998
den_err = 0.39999935
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998931
Pold_max = 1.6004363
den_err = 0.31999397
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9439778
Pold_max = 1.4897095
den_err = 0.25597701
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.4806796
Pold_max = 1.4127976
den_err = 0.19222480
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4536770
Pold_max = 1.3672319
den_err = 0.12842493
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4340969
Pold_max = 1.3191739
den_err = 0.10250890
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4203415
Pold_max = 1.3229593
den_err = 0.082683751
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4107490
Pold_max = 1.3372334
den_err = 0.066667073
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4040485
Pold_max = 1.3505685
den_err = 0.053665208
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.3993453
Pold_max = 1.3605414
den_err = 0.043158171
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.3960255
Pold_max = 1.3676409
den_err = 0.034687779
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.3936698
Pold_max = 1.3726662
den_err = 0.027869063
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.3919910
Pold_max = 1.3761933
den_err = 0.022384967
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.3907904
Pold_max = 1.3786393
den_err = 0.017976955
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.3899299
Pold_max = 1.3803065
den_err = 0.014435359
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.3893125
Pold_max = 1.3814144
den_err = 0.011899103
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.3888697
Pold_max = 1.3822120
den_err = 0.0098668908
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.3885526
Pold_max = 1.3836321
den_err = 0.0082053555
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.3883263
Pold_max = 1.3846796
den_err = 0.0068447456
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.3881656
Pold_max = 1.3854542
den_err = 0.0059135888
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.3880522
Pold_max = 1.3860286
den_err = 0.0051193437
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.3879732
Pold_max = 1.3864560
den_err = 0.0044329957
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.3879187
Pold_max = 1.3867753
den_err = 0.0038417696
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.3878820
Pold_max = 1.3870148
den_err = 0.0033334922
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.3878578
Pold_max = 1.3871956
den_err = 0.0028969852
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.3878425
Pold_max = 1.3873329
den_err = 0.0025222293
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.3878334
Pold_max = 1.3874379
den_err = 0.0022003933
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.3878285
Pold_max = 1.3875188
den_err = 0.0019237865
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.3878265
Pold_max = 1.3875817
den_err = 0.0016857689
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.3878262
Pold_max = 1.3876311
den_err = 0.0014806447
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.3878270
Pold_max = 1.3876701
den_err = 0.0013035508
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.3878284
Pold_max = 1.3877014
den_err = 0.0011503494
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.3878300
Pold_max = 1.3877265
den_err = 0.0010175278
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.3878315
Pold_max = 1.3877469
den_err = 0.00090210857
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.3878329
Pold_max = 1.3877635
den_err = 0.00080157051
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.3878340
Pold_max = 1.3877771
den_err = 0.00071377903
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.3878347
Pold_max = 1.3877883
den_err = 0.00063692668
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.3878351
Pold_max = 1.3877974
den_err = 0.00056948207
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.3878351
Pold_max = 1.3878049
den_err = 0.00051014646
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.3878348
Pold_max = 1.3878109
den_err = 0.00045781703
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.3878342
Pold_max = 1.3878158
den_err = 0.00041155591
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.3878333
Pold_max = 1.3878196
den_err = 0.00037056408
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.3878321
Pold_max = 1.3878225
den_err = 0.00033415948
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.3878306
Pold_max = 1.3878246
den_err = 0.00030175867
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.3878290
Pold_max = 1.3878261
den_err = 0.00027286143
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.3878272
Pold_max = 1.3878270
den_err = 0.00024703784
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.3878253
Pold_max = 1.3878274
den_err = 0.00022391751
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.3878232
Pold_max = 1.3878274
den_err = 0.00020318054
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.3878211
Pold_max = 1.3878270
den_err = 0.00018454987
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.3878189
Pold_max = 1.3878262
den_err = 0.00016778498
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.3878166
Pold_max = 1.3878252
den_err = 0.00015267646
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.3878144
Pold_max = 1.3878239
den_err = 0.00013904157
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.3878121
Pold_max = 1.3878225
den_err = 0.00012672039
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.3878099
Pold_max = 1.3878209
den_err = 0.00011557264
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.3878076
Pold_max = 1.3878191
den_err = 0.00010547495
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.3878054
Pold_max = 1.3878173
den_err = 9.6318553e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.3878032
Pold_max = 1.3878153
den_err = 8.8007365e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.3878011
Pold_max = 1.3878133
den_err = 8.0456280e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.3877990
Pold_max = 1.3878113
den_err = 7.3589769e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.3877970
Pold_max = 1.3878093
den_err = 6.7340657e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.3877950
Pold_max = 1.3878072
den_err = 6.1649085e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.3877932
Pold_max = 1.3878052
den_err = 5.6461608e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.3877913
Pold_max = 1.3878032
den_err = 5.1730425e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.3877896
Pold_max = 1.3878012
den_err = 4.7412710e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.3877879
Pold_max = 1.3877992
den_err = 4.3470029e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.3877863
Pold_max = 1.3877973
den_err = 3.9867842e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.3877847
Pold_max = 1.3877954
den_err = 3.6575059e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.3877832
Pold_max = 1.3877936
den_err = 3.3563661e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.3877818
Pold_max = 1.3877918
den_err = 3.0808364e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.3877805
Pold_max = 1.3877901
den_err = 2.8286323e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.3877792
Pold_max = 1.3877884
den_err = 2.5976875e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.3877780
Pold_max = 1.3877868
den_err = 2.3861309e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.3877768
Pold_max = 1.3877853
den_err = 2.1922668e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.3877757
Pold_max = 1.3877838
den_err = 2.0145567e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.3877747
Pold_max = 1.3877824
den_err = 1.8516036e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.3877737
Pold_max = 1.3877811
den_err = 1.7021380e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.3877727
Pold_max = 1.3877798
den_err = 1.5650053e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.3877719
Pold_max = 1.3877786
den_err = 1.4391548e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.3877710
Pold_max = 1.3877774
den_err = 1.3236293e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.3877702
Pold_max = 1.3877763
den_err = 1.2175569e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.3877695
Pold_max = 1.3877752
den_err = 1.1201420e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.3877688
Pold_max = 1.3877742
den_err = 1.0306592e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.3877681
Pold_max = 1.3877733
den_err = 9.4844577e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7720000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1200000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.82190
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7920000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.16901
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7780000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.462
actual force: n=  0 MOL[i].f[n]=  0.00107447285697
all forces: n= 

s=  0 force(s,n)=  (0.00107447285697-0j)
s=  1 force(s,n)=  (0.0529311884355-0j)
actual force: n=  1 MOL[i].f[n]=  0.10267542847
all forces: n= 

s=  0 force(s,n)=  (0.10267542847-0j)
s=  1 force(s,n)=  (0.0745865035472-0j)
actual force: n=  2 MOL[i].f[n]=  0.066876634328
all forces: n= 

s=  0 force(s,n)=  (0.066876634328-0j)
s=  1 force(s,n)=  (0.000251022195172-0j)
actual force: n=  3 MOL[i].f[n]=  0.010678391245
all forces: n= 

s=  0 force(s,n)=  (0.010678391245-0j)
s=  1 force(s,n)=  (-0.0233565754545-0j)
actual force: n=  4 MOL[i].f[n]=  0.0159916202115
all forces: n= 

s=  0 force(s,n)=  (0.0159916202115-0j)
s=  1 force(s,n)=  (0.0338214922178-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0441116755715
all forces: n= 

s=  0 force(s,n)=  (-0.0441116755715-0j)
s=  1 force(s,n)=  (0.0415756343788-0j)
actual force: n=  6 MOL[i].f[n]=  0.0854558665298
all forces: n= 

s=  0 force(s,n)=  (0.0854558665298-0j)
s=  1 force(s,n)=  (0.0592060544536-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0246496154627
all forces: n= 

s=  0 force(s,n)=  (-0.0246496154627-0j)
s=  1 force(s,n)=  (-0.0513216380923-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0873319545221
all forces: n= 

s=  0 force(s,n)=  (-0.0873319545221-0j)
s=  1 force(s,n)=  (-0.106781438348-0j)
actual force: n=  9 MOL[i].f[n]=  0.0680820473905
all forces: n= 

s=  0 force(s,n)=  (0.0680820473905-0j)
s=  1 force(s,n)=  (0.017378426258-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0473208328266
all forces: n= 

s=  0 force(s,n)=  (-0.0473208328266-0j)
s=  1 force(s,n)=  (-0.0246910536972-0j)
actual force: n=  11 MOL[i].f[n]=  -0.105616598621
all forces: n= 

s=  0 force(s,n)=  (-0.105616598621-0j)
s=  1 force(s,n)=  (-0.0373288728482-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0612514872896
all forces: n= 

s=  0 force(s,n)=  (-0.0612514872896-0j)
s=  1 force(s,n)=  (-0.0449040036442-0j)
actual force: n=  13 MOL[i].f[n]=  0.0282111621387
all forces: n= 

s=  0 force(s,n)=  (0.0282111621387-0j)
s=  1 force(s,n)=  (0.00367767637415-0j)
actual force: n=  14 MOL[i].f[n]=  0.12564760281
all forces: n= 

s=  0 force(s,n)=  (0.12564760281-0j)
s=  1 force(s,n)=  (0.0530355181498-0j)
actual force: n=  15 MOL[i].f[n]=  0.0347708781825
all forces: n= 

s=  0 force(s,n)=  (0.0347708781825-0j)
s=  1 force(s,n)=  (0.0528213176952-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0736366837554
all forces: n= 

s=  0 force(s,n)=  (-0.0736366837554-0j)
s=  1 force(s,n)=  (-0.0476208042185-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0913507263515
all forces: n= 

s=  0 force(s,n)=  (-0.0913507263515-0j)
s=  1 force(s,n)=  (-0.0746896293127-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0231084080944
all forces: n= 

s=  0 force(s,n)=  (-0.0231084080944-0j)
s=  1 force(s,n)=  (-0.0260561969747-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0383824208563
all forces: n= 

s=  0 force(s,n)=  (-0.0383824208563-0j)
s=  1 force(s,n)=  (-0.0306088445964-0j)
actual force: n=  20 MOL[i].f[n]=  0.0347953479176
all forces: n= 

s=  0 force(s,n)=  (0.0347953479176-0j)
s=  1 force(s,n)=  (0.0289508267356-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0163073382684
all forces: n= 

s=  0 force(s,n)=  (-0.0163073382684-0j)
s=  1 force(s,n)=  (-0.0182551757043-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0451893776279
all forces: n= 

s=  0 force(s,n)=  (-0.0451893776279-0j)
s=  1 force(s,n)=  (-0.0437122522945-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0383984218497
all forces: n= 

s=  0 force(s,n)=  (-0.0383984218497-0j)
s=  1 force(s,n)=  (-0.0379067723327-0j)
actual force: n=  24 MOL[i].f[n]=  0.0131544761656
all forces: n= 

s=  0 force(s,n)=  (0.0131544761656-0j)
s=  1 force(s,n)=  (0.0122515188499-0j)
actual force: n=  25 MOL[i].f[n]=  0.0269536323161
all forces: n= 

s=  0 force(s,n)=  (0.0269536323161-0j)
s=  1 force(s,n)=  (0.0263977184676-0j)
actual force: n=  26 MOL[i].f[n]=  0.00983081870406
all forces: n= 

s=  0 force(s,n)=  (0.00983081870406-0j)
s=  1 force(s,n)=  (0.0109162086007-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0266796896141
all forces: n= 

s=  0 force(s,n)=  (-0.0266796896141-0j)
s=  1 force(s,n)=  (-0.0215240350005-0j)
actual force: n=  28 MOL[i].f[n]=  0.0229833526408
all forces: n= 

s=  0 force(s,n)=  (0.0229833526408-0j)
s=  1 force(s,n)=  (0.0152918287649-0j)
actual force: n=  29 MOL[i].f[n]=  0.0267589208637
all forces: n= 

s=  0 force(s,n)=  (0.0267589208637-0j)
s=  1 force(s,n)=  (0.0312506653745-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0423553342153
all forces: n= 

s=  0 force(s,n)=  (-0.0423553342153-0j)
s=  1 force(s,n)=  (-0.0410512119001-0j)
actual force: n=  31 MOL[i].f[n]=  0.0272560748804
all forces: n= 

s=  0 force(s,n)=  (0.0272560748804-0j)
s=  1 force(s,n)=  (0.0272374280588-0j)
actual force: n=  32 MOL[i].f[n]=  0.0458075881244
all forces: n= 

s=  0 force(s,n)=  (0.0458075881244-0j)
s=  1 force(s,n)=  (0.0434997288005-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0341605482494
all forces: n= 

s=  0 force(s,n)=  (-0.0341605482494-0j)
s=  1 force(s,n)=  (0.0562174967385-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0555708371833
all forces: n= 

s=  0 force(s,n)=  (-0.0555708371833-0j)
s=  1 force(s,n)=  (-0.0372397967081-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0317338851955
all forces: n= 

s=  0 force(s,n)=  (-0.0317338851955-0j)
s=  1 force(s,n)=  (0.0425698839887-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0209676693056
all forces: n= 

s=  0 force(s,n)=  (-0.0209676693056-0j)
s=  1 force(s,n)=  (-0.0309298921856-0j)
actual force: n=  37 MOL[i].f[n]=  0.0495208271968
all forces: n= 

s=  0 force(s,n)=  (0.0495208271968-0j)
s=  1 force(s,n)=  (0.0445370979967-0j)
actual force: n=  38 MOL[i].f[n]=  0.018740170268
all forces: n= 

s=  0 force(s,n)=  (0.018740170268-0j)
s=  1 force(s,n)=  (0.0127925637147-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0456545839353
all forces: n= 

s=  0 force(s,n)=  (-0.0456545839353-0j)
s=  1 force(s,n)=  (-0.15834999166-0j)
actual force: n=  40 MOL[i].f[n]=  0.114323443627
all forces: n= 

s=  0 force(s,n)=  (0.114323443627-0j)
s=  1 force(s,n)=  (0.100117640686-0j)
actual force: n=  41 MOL[i].f[n]=  0.0900111942023
all forces: n= 

s=  0 force(s,n)=  (0.0900111942023-0j)
s=  1 force(s,n)=  (0.0341699077797-0j)
actual force: n=  42 MOL[i].f[n]=  0.0528429006116
all forces: n= 

s=  0 force(s,n)=  (0.0528429006116-0j)
s=  1 force(s,n)=  (0.0710155891695-0j)
actual force: n=  43 MOL[i].f[n]=  -0.104769092346
all forces: n= 

s=  0 force(s,n)=  (-0.104769092346-0j)
s=  1 force(s,n)=  (-0.0980930083024-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0142977103033
all forces: n= 

s=  0 force(s,n)=  (-0.0142977103033-0j)
s=  1 force(s,n)=  (-0.0111970378709-0j)
actual force: n=  45 MOL[i].f[n]=  -0.137564896222
all forces: n= 

s=  0 force(s,n)=  (-0.137564896222-0j)
s=  1 force(s,n)=  (-0.0872890866892-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0309059268971
all forces: n= 

s=  0 force(s,n)=  (-0.0309059268971-0j)
s=  1 force(s,n)=  (-0.0215489876518-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0411545346698
all forces: n= 

s=  0 force(s,n)=  (-0.0411545346698-0j)
s=  1 force(s,n)=  (-0.0684626995561-0j)
actual force: n=  48 MOL[i].f[n]=  0.0845758445397
all forces: n= 

s=  0 force(s,n)=  (0.0845758445397-0j)
s=  1 force(s,n)=  (0.0629512844737-0j)
actual force: n=  49 MOL[i].f[n]=  0.0478856766985
all forces: n= 

s=  0 force(s,n)=  (0.0478856766985-0j)
s=  1 force(s,n)=  (0.0513356883789-0j)
actual force: n=  50 MOL[i].f[n]=  0.0910203789051
all forces: n= 

s=  0 force(s,n)=  (0.0910203789051-0j)
s=  1 force(s,n)=  (0.103731572617-0j)
actual force: n=  51 MOL[i].f[n]=  0.0970938797766
all forces: n= 

s=  0 force(s,n)=  (0.0970938797766-0j)
s=  1 force(s,n)=  (0.0906112367909-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0235630965627
all forces: n= 

s=  0 force(s,n)=  (-0.0235630965627-0j)
s=  1 force(s,n)=  (-0.0332878822796-0j)
actual force: n=  53 MOL[i].f[n]=  0.0165874541073
all forces: n= 

s=  0 force(s,n)=  (0.0165874541073-0j)
s=  1 force(s,n)=  (0.0349138604944-0j)
actual force: n=  54 MOL[i].f[n]=  0.0615525641638
all forces: n= 

s=  0 force(s,n)=  (0.0615525641638-0j)
s=  1 force(s,n)=  (0.058756603991-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0161937087942
all forces: n= 

s=  0 force(s,n)=  (-0.0161937087942-0j)
s=  1 force(s,n)=  (-0.00256229258952-0j)
actual force: n=  56 MOL[i].f[n]=  -0.148675933921
all forces: n= 

s=  0 force(s,n)=  (-0.148675933921-0j)
s=  1 force(s,n)=  (-0.154835089829-0j)
actual force: n=  57 MOL[i].f[n]=  -0.01197382059
all forces: n= 

s=  0 force(s,n)=  (-0.01197382059-0j)
s=  1 force(s,n)=  (-0.0100497555735-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00216477486195
all forces: n= 

s=  0 force(s,n)=  (-0.00216477486195-0j)
s=  1 force(s,n)=  (-0.0101465759166-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0955058462057
all forces: n= 

s=  0 force(s,n)=  (-0.0955058462057-0j)
s=  1 force(s,n)=  (-0.0941907015325-0j)
actual force: n=  60 MOL[i].f[n]=  0.00517323248828
all forces: n= 

s=  0 force(s,n)=  (0.00517323248828-0j)
s=  1 force(s,n)=  (0.0228952113399-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0152731273046
all forces: n= 

s=  0 force(s,n)=  (-0.0152731273046-0j)
s=  1 force(s,n)=  (-0.0110719780287-0j)
actual force: n=  62 MOL[i].f[n]=  0.0500239642814
all forces: n= 

s=  0 force(s,n)=  (0.0500239642814-0j)
s=  1 force(s,n)=  (0.0443164786328-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0521028124848
all forces: n= 

s=  0 force(s,n)=  (-0.0521028124848-0j)
s=  1 force(s,n)=  (-0.0523717181037-0j)
actual force: n=  64 MOL[i].f[n]=  0.0430795097389
all forces: n= 

s=  0 force(s,n)=  (0.0430795097389-0j)
s=  1 force(s,n)=  (0.0445276581681-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0101957483375
all forces: n= 

s=  0 force(s,n)=  (-0.0101957483375-0j)
s=  1 force(s,n)=  (-0.0115598638086-0j)
actual force: n=  66 MOL[i].f[n]=  -0.019282365102
all forces: n= 

s=  0 force(s,n)=  (-0.019282365102-0j)
s=  1 force(s,n)=  (-0.0198846044872-0j)
actual force: n=  67 MOL[i].f[n]=  0.0187408472837
all forces: n= 

s=  0 force(s,n)=  (0.0187408472837-0j)
s=  1 force(s,n)=  (0.0131703769169-0j)
actual force: n=  68 MOL[i].f[n]=  0.116859938484
all forces: n= 

s=  0 force(s,n)=  (0.116859938484-0j)
s=  1 force(s,n)=  (0.103562203535-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0350684253924
all forces: n= 

s=  0 force(s,n)=  (-0.0350684253924-0j)
s=  1 force(s,n)=  (-0.0348950200422-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00801442221639
all forces: n= 

s=  0 force(s,n)=  (-0.00801442221639-0j)
s=  1 force(s,n)=  (-0.00821654947524-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00541862006186
all forces: n= 

s=  0 force(s,n)=  (-0.00541862006186-0j)
s=  1 force(s,n)=  (-0.00489690662063-0j)
actual force: n=  72 MOL[i].f[n]=  0.0122644314173
all forces: n= 

s=  0 force(s,n)=  (0.0122644314173-0j)
s=  1 force(s,n)=  (0.0113939221276-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0205538123367
all forces: n= 

s=  0 force(s,n)=  (-0.0205538123367-0j)
s=  1 force(s,n)=  (-0.0173799843388-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0139572391005
all forces: n= 

s=  0 force(s,n)=  (-0.0139572391005-0j)
s=  1 force(s,n)=  (-0.0147087956462-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00024160660441
all forces: n= 

s=  0 force(s,n)=  (-0.00024160660441-0j)
s=  1 force(s,n)=  (0.000487417096301-0j)
actual force: n=  76 MOL[i].f[n]=  0.0085661538294
all forces: n= 

s=  0 force(s,n)=  (0.0085661538294-0j)
s=  1 force(s,n)=  (0.0028005386126-0j)
actual force: n=  77 MOL[i].f[n]=  0.0347888817152
all forces: n= 

s=  0 force(s,n)=  (0.0347888817152-0j)
s=  1 force(s,n)=  (0.0310217327079-0j)
half  4.70835297451 12.2486700034 0.010678391245 -113.55998115
end  4.70835297451 12.3554539158 0.010678391245 0.210292507003
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.70835297451 12.3554539158 0.010678391245
n= 0 D(0,1,n)=  1.12618148102
n= 1 D(0,1,n)=  1.93049932966
n= 2 D(0,1,n)=  0.921227721986
n= 3 D(0,1,n)=  -0.89213575512
n= 4 D(0,1,n)=  0.837264850307
n= 5 D(0,1,n)=  2.4070169597
n= 6 D(0,1,n)=  3.10453193889
n= 7 D(0,1,n)=  2.56260617877
n= 8 D(0,1,n)=  -2.98720451979
n= 9 D(0,1,n)=  -1.43798893565
n= 10 D(0,1,n)=  -3.76711368898
n= 11 D(0,1,n)=  6.21850079984
n= 12 D(0,1,n)=  2.70287106044
n= 13 D(0,1,n)=  0.521509822314
n= 14 D(0,1,n)=  -8.0044743201
n= 15 D(0,1,n)=  -2.63506241982
n= 16 D(0,1,n)=  -0.870842212714
n= 17 D(0,1,n)=  -1.90670954583
n= 18 D(0,1,n)=  0.40942007699
n= 19 D(0,1,n)=  0.22329485281
n= 20 D(0,1,n)=  -0.333528844158
n= 21 D(0,1,n)=  -0.23356485686
n= 22 D(0,1,n)=  -0.939690710186
n= 23 D(0,1,n)=  -0.948852144938
n= 24 D(0,1,n)=  0.485021590937
n= 25 D(0,1,n)=  -0.590435242243
n= 26 D(0,1,n)=  -0.67390913155
n= 27 D(0,1,n)=  -0.190697030801
n= 28 D(0,1,n)=  0.322993203761
n= 29 D(0,1,n)=  0.096283934124
n= 30 D(0,1,n)=  -0.00415712234604
n= 31 D(0,1,n)=  0.0918434790952
n= 32 D(0,1,n)=  0.156668997772
n= 33 D(0,1,n)=  -2.42861194898
n= 34 D(0,1,n)=  -1.5547650384
n= 35 D(0,1,n)=  4.07374991556
n= 36 D(0,1,n)=  1.28909185639
n= 37 D(0,1,n)=  -0.829422720682
n= 38 D(0,1,n)=  0.0350598751909
n= 39 D(0,1,n)=  0.297874023497
n= 40 D(0,1,n)=  2.07196375622
n= 41 D(0,1,n)=  2.19700533254
n= 42 D(0,1,n)=  0.00582694174828
n= 43 D(0,1,n)=  -0.0846645764196
n= 44 D(0,1,n)=  -0.0182581301589
n= 45 D(0,1,n)=  -2.20050875579
n= 46 D(0,1,n)=  -0.374551443121
n= 47 D(0,1,n)=  1.03802136317
n= 48 D(0,1,n)=  -1.52851676872
n= 49 D(0,1,n)=  1.48389060581
n= 50 D(0,1,n)=  0.0469244171432
n= 51 D(0,1,n)=  1.34501729436
n= 52 D(0,1,n)=  -1.89697449272
n= 53 D(0,1,n)=  -3.4897177221
n= 54 D(0,1,n)=  4.13858900832
n= 55 D(0,1,n)=  -0.297775368912
n= 56 D(0,1,n)=  1.67254768517
n= 57 D(0,1,n)=  1.70961325201
n= 58 D(0,1,n)=  0.300145358608
n= 59 D(0,1,n)=  0.221589290964
n= 60 D(0,1,n)=  -0.485645776326
n= 61 D(0,1,n)=  0.245376533162
n= 62 D(0,1,n)=  3.31169612121
n= 63 D(0,1,n)=  -0.487890950439
n= 64 D(0,1,n)=  0.580558860013
n= 65 D(0,1,n)=  0.0412128702352
n= 66 D(0,1,n)=  -1.22447444372
n= 67 D(0,1,n)=  1.00408405219
n= 68 D(0,1,n)=  -2.69202514174
n= 69 D(0,1,n)=  -2.81355844212
n= 70 D(0,1,n)=  -0.602865904369
n= 71 D(0,1,n)=  -1.76238536895
n= 72 D(0,1,n)=  -0.00827185696949
n= 73 D(0,1,n)=  -0.150409405796
n= 74 D(0,1,n)=  -0.0477938345448
n= 75 D(0,1,n)=  -0.0429534609505
n= 76 D(0,1,n)=  -0.216520078168
n= 77 D(0,1,n)=  0.427353419256
v=  [-0.0004108452993518228, 0.00061414442552160391, -0.00073239196342878292, 0.00056919892328811017, -0.00013625445392032452, -0.00018786483733766862, -0.0008041125493301642, -0.00049630272480257625, 6.9438597648939989e-05, -0.00026366761754072313, -0.00013650951810593046, 0.00025624226006603273, 0.00042438605389609772, 0.00048136856868923441, 0.00037403506986117088, 0.00085557950205940282, -0.00091052027210509958, 0.000472970740267663, -0.0027437749835867308, 0.0027255674805998619, 8.2538267310807321e-05, -0.00080046746558134606, 0.0008264769326969657, 7.2650874110187909e-05, -0.0022147458595492527, -0.0025594016738083427, 0.0043836821263010892, -0.0020374006831487732, 0.001329829066378498, -0.0016386104135557231, 0.00084046439746630929, -0.0013595064923126552, -0.0029266630681261214, -0.00017152765738862616, 0.00039099972471811413, -0.00036813277942942944, -0.001999256503986642, -0.0005053761687503868, -0.0015351248151415002, 0.00021242734140729995, -0.00010455099247052439, -8.7056285459976771e-05, 0.0015445905167429102, -0.0032560426569666944, 0.00065870628910033016, 0.00059285478338936344, -0.00082435472045450445, -9.0324330959294243e-05, -5.5066400893284157e-05, 0.00092381726114923663, 0.00020007036275579115, -0.00025519749614181576, 0.00047140539058985434, 0.00035057131884310886, -0.00031180804415530279, 9.5982087515690174e-05, -0.00046425146817652088, 0.00037355119539202002, 0.00090406268689038893, -0.0017489936592511724, 0.00024656539355819961, -0.00081447753692127456, -0.00037177122669696325, -0.00035532467157212551, 0.0023127695011510765, 0.0027050061655922637, 0.00011607417154808973, 0.0003594572617469088, 0.00074224857318535068, 0.00042112976198285627, -0.001545243481451096, -0.0013209198115348181, -0.00070060358546836341, -0.0011080590204553147, -0.00054919047028859406, -0.0012849649674410519, 0.002690055085405531, 0.00076660313615219632]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999764
Pold_max = 1.9999333
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999333
den_err = 1.9995685
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999900
Pold_max = 1.9999764
den_err = 1.9999301
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999910
Pold_max = 1.9999900
den_err = 1.9999958
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999968
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999911
Pold_max = 1.9999910
den_err = 1.9999968
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999798
Pold_max = 1.9999998
den_err = 0.39999936
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998991
Pold_max = 1.6004267
den_err = 0.31999385
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9490199
Pold_max = 1.4905450
den_err = 0.25597659
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.4813955
Pold_max = 1.4028649
den_err = 0.19323912
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4542613
Pold_max = 1.3580854
den_err = 0.12839150
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4346571
Pold_max = 1.3111994
den_err = 0.10252998
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4209226
Pold_max = 1.3276848
den_err = 0.082648153
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4113734
Pold_max = 1.3429783
den_err = 0.066655558
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4047266
Pold_max = 1.3534109
den_err = 0.053667369
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4000804
Pold_max = 1.3604751
den_err = 0.043167948
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.3968165
Pold_max = 1.3651969
den_err = 0.034701548
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.3945131
Pold_max = 1.3682875
den_err = 0.027884624
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.3928818
Pold_max = 1.3702428
den_err = 0.022400980
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.3917233
Pold_max = 1.3747276
den_err = 0.017992611
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.3908997
Pold_max = 1.3783584
den_err = 0.014450191
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.3903142
Pold_max = 1.3810314
den_err = 0.011734229
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.3898986
Pold_max = 1.3830051
den_err = 0.0097187778
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.3896045
Pold_max = 1.3844669
den_err = 0.0080721033
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.3893974
Pold_max = 1.3855532
den_err = 0.0068266580
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.3892527
Pold_max = 1.3863635
den_err = 0.0059140901
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.3891526
Pold_max = 1.3869703
den_err = 0.0051210920
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.3890843
Pold_max = 1.3874268
den_err = 0.0044353238
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.3890386
Pold_max = 1.3877719
den_err = 0.0038442153
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.3890088
Pold_max = 1.3880344
den_err = 0.0033357462
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.3889900
Pold_max = 1.3882353
den_err = 0.0028988505
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.3889789
Pold_max = 1.3883900
den_err = 0.0025235909
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.3889729
Pold_max = 1.3885100
den_err = 0.0022011955
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.3889702
Pold_max = 1.3886038
den_err = 0.0019240149
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.3889696
Pold_max = 1.3886776
den_err = 0.0016854380
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.3889701
Pold_max = 1.3887361
den_err = 0.0014797878
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.3889713
Pold_max = 1.3887828
den_err = 0.0013022131
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.3889726
Pold_max = 1.3888203
den_err = 0.0011485827
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.3889737
Pold_max = 1.3888505
den_err = 0.0010153867
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.3889745
Pold_max = 1.3888749
den_err = 0.00089964813
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.3889750
Pold_max = 1.3888947
den_err = 0.00079884397
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.3889750
Pold_max = 1.3889106
den_err = 0.00071083686
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.3889745
Pold_max = 1.3889235
den_err = 0.00063381572
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.3889736
Pold_max = 1.3889338
den_err = 0.00056624513
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.3889722
Pold_max = 1.3889419
den_err = 0.00050682213
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.3889705
Pold_max = 1.3889483
den_err = 0.00045443967
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.3889683
Pold_max = 1.3889531
den_err = 0.00040815575
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.3889659
Pold_max = 1.3889565
den_err = 0.00036716743
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.3889633
Pold_max = 1.3889589
den_err = 0.00033078899
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.3889604
Pold_max = 1.3889603
den_err = 0.00029843359
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.3889573
Pold_max = 1.3889609
den_err = 0.00026959788
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.3889541
Pold_max = 1.3889608
den_err = 0.00024384915
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.3889508
Pold_max = 1.3889601
den_err = 0.00022081448
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.3889475
Pold_max = 1.3889589
den_err = 0.00020017173
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.3889440
Pold_max = 1.3889573
den_err = 0.00018164185
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.3889406
Pold_max = 1.3889553
den_err = 0.00016498258
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.3889372
Pold_max = 1.3889531
den_err = 0.00014998300
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.3889338
Pold_max = 1.3889506
den_err = 0.00013645905
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.3889304
Pold_max = 1.3889479
den_err = 0.00012424970
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.3889271
Pold_max = 1.3889451
den_err = 0.00011321369
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.3889239
Pold_max = 1.3889421
den_err = 0.00010322686
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.3889207
Pold_max = 1.3889391
den_err = 9.4179775e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.3889176
Pold_max = 1.3889361
den_err = 8.5975788e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.3889146
Pold_max = 1.3889330
den_err = 7.8529345e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.3889117
Pold_max = 1.3889299
den_err = 7.1764558e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.3889089
Pold_max = 1.3889269
den_err = 6.5613975e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.3889062
Pold_max = 1.3889238
den_err = 6.0017526e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.3889036
Pold_max = 1.3889208
den_err = 5.4921618e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.3889012
Pold_max = 1.3889179
den_err = 5.0278351e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.3888988
Pold_max = 1.3889151
den_err = 4.6044843e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.3888965
Pold_max = 1.3889123
den_err = 4.2182645e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.3888943
Pold_max = 1.3889096
den_err = 3.8657227e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.3888922
Pold_max = 1.3889070
den_err = 3.5437541e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.3888903
Pold_max = 1.3889044
den_err = 3.2495627e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.3888884
Pold_max = 1.3889020
den_err = 2.9806279e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.3888866
Pold_max = 1.3888996
den_err = 2.7346743e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.3888849
Pold_max = 1.3888974
den_err = 2.5096459e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.3888833
Pold_max = 1.3888952
den_err = 2.3036827e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.3888817
Pold_max = 1.3888932
den_err = 2.1151006e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.3888803
Pold_max = 1.3888912
den_err = 1.9423732e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.3888789
Pold_max = 1.3888893
den_err = 1.7841159e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.3888776
Pold_max = 1.3888875
den_err = 1.6390716e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.3888764
Pold_max = 1.3888858
den_err = 1.5060982e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.3888753
Pold_max = 1.3888842
den_err = 1.3841573e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.3888742
Pold_max = 1.3888826
den_err = 1.2723040e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.3888732
Pold_max = 1.3888811
den_err = 1.1696781e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.3888722
Pold_max = 1.3888798
den_err = 1.0754960e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.3888713
Pold_max = 1.3888784
den_err = 9.8904324e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.2550000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.7140000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.32898
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3370000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.67411
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  16.613
actual force: n=  0 MOL[i].f[n]=  0.000898745257401
all forces: n= 

s=  0 force(s,n)=  (0.000898745257401-0j)
s=  1 force(s,n)=  (0.0518846153331-0j)
actual force: n=  1 MOL[i].f[n]=  0.102297833736
all forces: n= 

s=  0 force(s,n)=  (0.102297833736-0j)
s=  1 force(s,n)=  (0.07382279601-0j)
actual force: n=  2 MOL[i].f[n]=  0.0738776683685
all forces: n= 

s=  0 force(s,n)=  (0.0738776683685-0j)
s=  1 force(s,n)=  (0.00277372911769-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0128587981109
all forces: n= 

s=  0 force(s,n)=  (-0.0128587981109-0j)
s=  1 force(s,n)=  (-0.0427630063013-0j)
actual force: n=  4 MOL[i].f[n]=  0.010901322318
all forces: n= 

s=  0 force(s,n)=  (0.010901322318-0j)
s=  1 force(s,n)=  (0.0277094446031-0j)
actual force: n=  5 MOL[i].f[n]=  -0.040853692587
all forces: n= 

s=  0 force(s,n)=  (-0.040853692587-0j)
s=  1 force(s,n)=  (0.048139778224-0j)
actual force: n=  6 MOL[i].f[n]=  0.119479930758
all forces: n= 

s=  0 force(s,n)=  (0.119479930758-0j)
s=  1 force(s,n)=  (0.0878761134968-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0104864094151
all forces: n= 

s=  0 force(s,n)=  (-0.0104864094151-0j)
s=  1 force(s,n)=  (-0.0388244251568-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0952229435909
all forces: n= 

s=  0 force(s,n)=  (-0.0952229435909-0j)
s=  1 force(s,n)=  (-0.115880356727-0j)
actual force: n=  9 MOL[i].f[n]=  0.0430199367186
all forces: n= 

s=  0 force(s,n)=  (0.0430199367186-0j)
s=  1 force(s,n)=  (-0.00535914051029-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0715343524465
all forces: n= 

s=  0 force(s,n)=  (-0.0715343524465-0j)
s=  1 force(s,n)=  (-0.0478226085593-0j)
actual force: n=  11 MOL[i].f[n]=  -0.10156118095
all forces: n= 

s=  0 force(s,n)=  (-0.10156118095-0j)
s=  1 force(s,n)=  (-0.0373077234263-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0729640233
all forces: n= 

s=  0 force(s,n)=  (-0.0729640233-0j)
s=  1 force(s,n)=  (-0.0617447455236-0j)
actual force: n=  13 MOL[i].f[n]=  0.0132374499185
all forces: n= 

s=  0 force(s,n)=  (0.0132374499185-0j)
s=  1 force(s,n)=  (-0.0139893649337-0j)
actual force: n=  14 MOL[i].f[n]=  0.117890112995
all forces: n= 

s=  0 force(s,n)=  (0.117890112995-0j)
s=  1 force(s,n)=  (0.0500789917622-0j)
actual force: n=  15 MOL[i].f[n]=  0.0511631437341
all forces: n= 

s=  0 force(s,n)=  (0.0511631437341-0j)
s=  1 force(s,n)=  (0.0734706322937-0j)
actual force: n=  16 MOL[i].f[n]=  -0.071771735085
all forces: n= 

s=  0 force(s,n)=  (-0.071771735085-0j)
s=  1 force(s,n)=  (-0.0414326231398-0j)
actual force: n=  17 MOL[i].f[n]=  -0.114450332248
all forces: n= 

s=  0 force(s,n)=  (-0.114450332248-0j)
s=  1 force(s,n)=  (-0.0952489617025-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0181338362031
all forces: n= 

s=  0 force(s,n)=  (-0.0181338362031-0j)
s=  1 force(s,n)=  (-0.0212681519947-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0384343536314
all forces: n= 

s=  0 force(s,n)=  (-0.0384343536314-0j)
s=  1 force(s,n)=  (-0.0310446355557-0j)
actual force: n=  20 MOL[i].f[n]=  0.0314384524337
all forces: n= 

s=  0 force(s,n)=  (0.0314384524337-0j)
s=  1 force(s,n)=  (0.0255921395044-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0159904537016
all forces: n= 

s=  0 force(s,n)=  (-0.0159904537016-0j)
s=  1 force(s,n)=  (-0.0182929974035-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0503723858331
all forces: n= 

s=  0 force(s,n)=  (-0.0503723858331-0j)
s=  1 force(s,n)=  (-0.0486002839337-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0437863532248
all forces: n= 

s=  0 force(s,n)=  (-0.0437863532248-0j)
s=  1 force(s,n)=  (-0.04346073589-0j)
actual force: n=  24 MOL[i].f[n]=  0.042751686847
all forces: n= 

s=  0 force(s,n)=  (0.042751686847-0j)
s=  1 force(s,n)=  (0.0423478922444-0j)
actual force: n=  25 MOL[i].f[n]=  0.0511403662253
all forces: n= 

s=  0 force(s,n)=  (0.0511403662253-0j)
s=  1 force(s,n)=  (0.0500260479437-0j)
actual force: n=  26 MOL[i].f[n]=  0.00205780884729
all forces: n= 

s=  0 force(s,n)=  (0.00205780884729-0j)
s=  1 force(s,n)=  (0.00381467449875-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0239629458958
all forces: n= 

s=  0 force(s,n)=  (-0.0239629458958-0j)
s=  1 force(s,n)=  (-0.0195434193564-0j)
actual force: n=  28 MOL[i].f[n]=  0.0280263827224
all forces: n= 

s=  0 force(s,n)=  (0.0280263827224-0j)
s=  1 force(s,n)=  (0.021117710616-0j)
actual force: n=  29 MOL[i].f[n]=  0.0343375310182
all forces: n= 

s=  0 force(s,n)=  (0.0343375310182-0j)
s=  1 force(s,n)=  (0.0382305572066-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0578396604546
all forces: n= 

s=  0 force(s,n)=  (-0.0578396604546-0j)
s=  1 force(s,n)=  (-0.056532263024-0j)
actual force: n=  31 MOL[i].f[n]=  0.0319477658894
all forces: n= 

s=  0 force(s,n)=  (0.0319477658894-0j)
s=  1 force(s,n)=  (0.0320091293196-0j)
actual force: n=  32 MOL[i].f[n]=  0.0673107596286
all forces: n= 

s=  0 force(s,n)=  (0.0673107596286-0j)
s=  1 force(s,n)=  (0.0647370840697-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0380647475062
all forces: n= 

s=  0 force(s,n)=  (-0.0380647475062-0j)
s=  1 force(s,n)=  (0.0537180457526-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0593759420076
all forces: n= 

s=  0 force(s,n)=  (-0.0593759420076-0j)
s=  1 force(s,n)=  (-0.0414429163748-0j)
actual force: n=  35 MOL[i].f[n]=  -0.00584994108922
all forces: n= 

s=  0 force(s,n)=  (-0.00584994108922-0j)
s=  1 force(s,n)=  (0.066688971209-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0186742081684
all forces: n= 

s=  0 force(s,n)=  (-0.0186742081684-0j)
s=  1 force(s,n)=  (-0.0286759270216-0j)
actual force: n=  37 MOL[i].f[n]=  0.0451316030102
all forces: n= 

s=  0 force(s,n)=  (0.0451316030102-0j)
s=  1 force(s,n)=  (0.0403552855845-0j)
actual force: n=  38 MOL[i].f[n]=  0.0204068880481
all forces: n= 

s=  0 force(s,n)=  (0.0204068880481-0j)
s=  1 force(s,n)=  (0.0143400095635-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0186551077731
all forces: n= 

s=  0 force(s,n)=  (-0.0186551077731-0j)
s=  1 force(s,n)=  (-0.130602723076-0j)
actual force: n=  40 MOL[i].f[n]=  0.0573682410605
all forces: n= 

s=  0 force(s,n)=  (0.0573682410605-0j)
s=  1 force(s,n)=  (0.0431009473047-0j)
actual force: n=  41 MOL[i].f[n]=  0.0745778067958
all forces: n= 

s=  0 force(s,n)=  (0.0745778067958-0j)
s=  1 force(s,n)=  (0.0193776822468-0j)
actual force: n=  42 MOL[i].f[n]=  0.0174450157143
all forces: n= 

s=  0 force(s,n)=  (0.0174450157143-0j)
s=  1 force(s,n)=  (0.0352091218764-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0399775537174
all forces: n= 

s=  0 force(s,n)=  (-0.0399775537174-0j)
s=  1 force(s,n)=  (-0.0330927201181-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0161574390372
all forces: n= 

s=  0 force(s,n)=  (-0.0161574390372-0j)
s=  1 force(s,n)=  (-0.0129315811449-0j)
actual force: n=  45 MOL[i].f[n]=  -0.146528815026
all forces: n= 

s=  0 force(s,n)=  (-0.146528815026-0j)
s=  1 force(s,n)=  (-0.0969180135444-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0242133408351
all forces: n= 

s=  0 force(s,n)=  (-0.0242133408351-0j)
s=  1 force(s,n)=  (-0.015260466006-0j)
actual force: n=  47 MOL[i].f[n]=  -0.031556583042
all forces: n= 

s=  0 force(s,n)=  (-0.031556583042-0j)
s=  1 force(s,n)=  (-0.0592851707094-0j)
actual force: n=  48 MOL[i].f[n]=  0.0829252848001
all forces: n= 

s=  0 force(s,n)=  (0.0829252848001-0j)
s=  1 force(s,n)=  (0.0612724399384-0j)
actual force: n=  49 MOL[i].f[n]=  0.0369384181044
all forces: n= 

s=  0 force(s,n)=  (0.0369384181044-0j)
s=  1 force(s,n)=  (0.0406370247738-0j)
actual force: n=  50 MOL[i].f[n]=  0.0681407227549
all forces: n= 

s=  0 force(s,n)=  (0.0681407227549-0j)
s=  1 force(s,n)=  (0.0803899901139-0j)
actual force: n=  51 MOL[i].f[n]=  0.113969275677
all forces: n= 

s=  0 force(s,n)=  (0.113969275677-0j)
s=  1 force(s,n)=  (0.107221013568-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0261139476572
all forces: n= 

s=  0 force(s,n)=  (-0.0261139476572-0j)
s=  1 force(s,n)=  (-0.0354875234922-0j)
actual force: n=  53 MOL[i].f[n]=  -0.00459579660822
all forces: n= 

s=  0 force(s,n)=  (-0.00459579660822-0j)
s=  1 force(s,n)=  (0.0144892060668-0j)
actual force: n=  54 MOL[i].f[n]=  0.0814109119425
all forces: n= 

s=  0 force(s,n)=  (0.0814109119425-0j)
s=  1 force(s,n)=  (0.0793229790548-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0224742606876
all forces: n= 

s=  0 force(s,n)=  (-0.0224742606876-0j)
s=  1 force(s,n)=  (-0.00952233907916-0j)
actual force: n=  56 MOL[i].f[n]=  -0.115871495592
all forces: n= 

s=  0 force(s,n)=  (-0.115871495592-0j)
s=  1 force(s,n)=  (-0.122570677101-0j)
actual force: n=  57 MOL[i].f[n]=  0.00031814857337
all forces: n= 

s=  0 force(s,n)=  (0.00031814857337-0j)
s=  1 force(s,n)=  (0.00240720920567-0j)
actual force: n=  58 MOL[i].f[n]=  0.00243207538172
all forces: n= 

s=  0 force(s,n)=  (0.00243207538172-0j)
s=  1 force(s,n)=  (-0.00510047816235-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0734025630861
all forces: n= 

s=  0 force(s,n)=  (-0.0734025630861-0j)
s=  1 force(s,n)=  (-0.0723612246371-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0115248534826
all forces: n= 

s=  0 force(s,n)=  (-0.0115248534826-0j)
s=  1 force(s,n)=  (0.00649266556712-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0112371275222
all forces: n= 

s=  0 force(s,n)=  (-0.0112371275222-0j)
s=  1 force(s,n)=  (-0.00734302674504-0j)
actual force: n=  62 MOL[i].f[n]=  0.0650589206902
all forces: n= 

s=  0 force(s,n)=  (0.0650589206902-0j)
s=  1 force(s,n)=  (0.0590965728227-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0518114940282
all forces: n= 

s=  0 force(s,n)=  (-0.0518114940282-0j)
s=  1 force(s,n)=  (-0.0520502639917-0j)
actual force: n=  64 MOL[i].f[n]=  0.0407718403606
all forces: n= 

s=  0 force(s,n)=  (0.0407718403606-0j)
s=  1 force(s,n)=  (0.0423851699865-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0141571299463
all forces: n= 

s=  0 force(s,n)=  (-0.0141571299463-0j)
s=  1 force(s,n)=  (-0.0155299777502-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0444655126878
all forces: n= 

s=  0 force(s,n)=  (-0.0444655126878-0j)
s=  1 force(s,n)=  (-0.0453827073463-0j)
actual force: n=  67 MOL[i].f[n]=  0.0220905423669
all forces: n= 

s=  0 force(s,n)=  (0.0220905423669-0j)
s=  1 force(s,n)=  (0.0168884579474-0j)
actual force: n=  68 MOL[i].f[n]=  0.0878598893987
all forces: n= 

s=  0 force(s,n)=  (0.0878598893987-0j)
s=  1 force(s,n)=  (0.0759939418043-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0440355254098
all forces: n= 

s=  0 force(s,n)=  (-0.0440355254098-0j)
s=  1 force(s,n)=  (-0.0439031288401-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00587116077059
all forces: n= 

s=  0 force(s,n)=  (-0.00587116077059-0j)
s=  1 force(s,n)=  (-0.00610453202869-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00675706032277
all forces: n= 

s=  0 force(s,n)=  (-0.00675706032277-0j)
s=  1 force(s,n)=  (-0.0062518771212-0j)
actual force: n=  72 MOL[i].f[n]=  0.0150444504423
all forces: n= 

s=  0 force(s,n)=  (0.0150444504423-0j)
s=  1 force(s,n)=  (0.0141412494363-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0191125478192
all forces: n= 

s=  0 force(s,n)=  (-0.0191125478192-0j)
s=  1 force(s,n)=  (-0.0161485058426-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00811286374676
all forces: n= 

s=  0 force(s,n)=  (-0.00811286374676-0j)
s=  1 force(s,n)=  (-0.00879873499171-0j)
actual force: n=  75 MOL[i].f[n]=  0.00708345128408
all forces: n= 

s=  0 force(s,n)=  (0.00708345128408-0j)
s=  1 force(s,n)=  (0.00767251016725-0j)
actual force: n=  76 MOL[i].f[n]=  0.00869127633368
all forces: n= 

s=  0 force(s,n)=  (0.00869127633368-0j)
s=  1 force(s,n)=  (0.00316443503844-0j)
actual force: n=  77 MOL[i].f[n]=  0.0293788140924
all forces: n= 

s=  0 force(s,n)=  (0.0293788140924-0j)
s=  1 force(s,n)=  (0.0258836929906-0j)
half  4.71973695298 12.4622378283 -0.0128587981109 -113.562838825
end  4.71973695298 12.3336498472 -0.0128587981109 0.213045016493
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.71973695298 12.3336498472 -0.0128587981109
n= 0 D(0,1,n)=  1.05767068263
n= 1 D(0,1,n)=  -2.17077552514
n= 2 D(0,1,n)=  -3.32281301447
n= 3 D(0,1,n)=  -1.15005541792
n= 4 D(0,1,n)=  -0.273335405085
n= 5 D(0,1,n)=  1.67777912546
n= 6 D(0,1,n)=  -0.903905461301
n= 7 D(0,1,n)=  -0.688433708605
n= 8 D(0,1,n)=  1.69968298017
n= 9 D(0,1,n)=  -2.7649075177
n= 10 D(0,1,n)=  -1.69881139435
n= 11 D(0,1,n)=  7.28672974384
n= 12 D(0,1,n)=  -2.09795355814
n= 13 D(0,1,n)=  2.68561366925
n= 14 D(0,1,n)=  -5.55805541949
n= 15 D(0,1,n)=  2.3336786144
n= 16 D(0,1,n)=  0.538031881108
n= 17 D(0,1,n)=  1.44915720486
n= 18 D(0,1,n)=  0.418223778276
n= 19 D(0,1,n)=  0.467923947142
n= 20 D(0,1,n)=  -0.194303340979
n= 21 D(0,1,n)=  0.188974408103
n= 22 D(0,1,n)=  0.746645455937
n= 23 D(0,1,n)=  0.337042946262
n= 24 D(0,1,n)=  0.362227655881
n= 25 D(0,1,n)=  -0.19398182481
n= 26 D(0,1,n)=  -0.236160032609
n= 27 D(0,1,n)=  0.213084279755
n= 28 D(0,1,n)=  -0.139452189882
n= 29 D(0,1,n)=  -0.0186328607541
n= 30 D(0,1,n)=  -0.0249196095479
n= 31 D(0,1,n)=  0.21794778995
n= 32 D(0,1,n)=  0.243109759142
n= 33 D(0,1,n)=  1.53441424893
n= 34 D(0,1,n)=  -1.28042929119
n= 35 D(0,1,n)=  -3.72020474667
n= 36 D(0,1,n)=  0.966681340564
n= 37 D(0,1,n)=  -0.201930821155
n= 38 D(0,1,n)=  0.210792343239
n= 39 D(0,1,n)=  -1.91656633779
n= 40 D(0,1,n)=  1.40700311775
n= 41 D(0,1,n)=  -0.593830182867
n= 42 D(0,1,n)=  0.203623100136
n= 43 D(0,1,n)=  0.0601055558291
n= 44 D(0,1,n)=  0.00624552040466
n= 45 D(0,1,n)=  2.38029049874
n= 46 D(0,1,n)=  2.0170670654
n= 47 D(0,1,n)=  0.816380491999
n= 48 D(0,1,n)=  1.53594467713
n= 49 D(0,1,n)=  0.234943747979
n= 50 D(0,1,n)=  -1.06879167213
n= 51 D(0,1,n)=  -4.05587872492
n= 52 D(0,1,n)=  -2.26313375222
n= 53 D(0,1,n)=  3.20856331436
n= 54 D(0,1,n)=  4.69323764919
n= 55 D(0,1,n)=  -2.02978109606
n= 56 D(0,1,n)=  2.74587416755
n= 57 D(0,1,n)=  -0.0655236555031
n= 58 D(0,1,n)=  -0.172913942227
n= 59 D(0,1,n)=  0.953563427275
n= 60 D(0,1,n)=  1.40224979118
n= 61 D(0,1,n)=  -0.197955928226
n= 62 D(0,1,n)=  -4.7817660793
n= 63 D(0,1,n)=  0.332524974713
n= 64 D(0,1,n)=  0.417762131199
n= 65 D(0,1,n)=  -0.176969286889
n= 66 D(0,1,n)=  0.726991674652
n= 67 D(0,1,n)=  1.06041692435
n= 68 D(0,1,n)=  -0.0683468426631
n= 69 D(0,1,n)=  -5.21758234877
n= 70 D(0,1,n)=  1.23409975753
n= 71 D(0,1,n)=  -1.26507948078
n= 72 D(0,1,n)=  -0.00735671943033
n= 73 D(0,1,n)=  0.138601853475
n= 74 D(0,1,n)=  0.0744018732456
n= 75 D(0,1,n)=  -0.145168023239
n= 76 D(0,1,n)=  0.0847719820583
n= 77 D(0,1,n)=  0.295630061793
v=  [-0.00041002431544849452, 0.00070759123278031437, -0.00066490634829311163, 0.00055745269578011283, -0.00012629633723001553, -0.00022518378142028512, -0.00069497027668382607, -0.000505881827738175, -1.7545454029738711e-05, -0.00022436985738301136, -0.00020185456600466323, 0.00016346836882544276, 0.00035773503331142879, 0.00049346068624393671, 0.00048172507916434214, 0.00090231590161585023, -0.00097608216379079166, 0.0003684228945545965, -0.002941162946566855, 0.0023072070913918554, 0.00042474782604068659, -0.00097452457340643968, 0.00027817030200490757, -0.0004039663718260088, -0.0017493910230881478, -0.0020027355275936904, 0.0044060815067752937, -0.0022982388767008072, 0.0016348980288039547, -0.0012648441996366442, 0.00021087600653034292, -0.0010117530241522208, -0.0021939811589627464, -0.00020134418688798485, 0.00034448990546512558, -0.00037271510172193732, -0.0022025264502543089, -1.4115793149459855e-05, -0.0013129945379369049, 0.00019781459319087225, -5.9613827141155055e-05, -2.863868066788969e-05, 0.0017344806247944805, -0.0036912008774791765, 0.00048283153525340906, 0.00045900395355791208, -0.0008464730714641428, -0.00011915057121838575, 2.0684011628202582e-05, 0.00095755968863736303, 0.00026231540503255139, -0.00015108908496084996, 0.0004475508773088548, 0.00034637316034686201, -0.00023744097772602875, 7.5452347734860379e-05, -0.00057009751515432695, 0.00037701426289297232, 0.00093053598244882251, -0.0025479852373608497, 0.00023603769494782946, -0.00082474240423425951, -0.00031234134240581995, -0.00091929608670159144, 0.0027565735824049615, 0.0025509049037057406, 7.545590973328419e-05, 0.00037963648333356358, 0.0008225066378043925, -5.8199739069541098e-05, -0.0016091514406858334, -0.0013944708438650866, -0.00053684378342164468, -0.0013161003217634828, -0.00063749950931234645, -0.0012078611486916991, 0.0027846601823077479, 0.0010863934002487106]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999771
Pold_max = 1.9998621
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9998621
den_err = 1.9988581
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999871
Pold_max = 1.9999771
den_err = 1.9999343
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999966
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999908
Pold_max = 1.9999871
den_err = 1.9999968
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999968
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999909
Pold_max = 1.9999908
den_err = 1.9999968
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999795
Pold_max = 1.9999998
den_err = 0.39999935
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999051
Pold_max = 1.6004235
den_err = 0.31999371
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9521382
Pold_max = 1.4913215
den_err = 0.25597618
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.4813138
Pold_max = 1.3931762
den_err = 0.19387286
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4539996
Pold_max = 1.3492943
den_err = 0.12834927
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4344012
Pold_max = 1.3098033
den_err = 0.10254025
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4207462
Pold_max = 1.3336666
den_err = 0.082550261
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4113049
Pold_max = 1.3501755
den_err = 0.066575461
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4047727
Pold_max = 1.3616047
den_err = 0.053603228
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4002373
Pold_max = 1.3694931
den_err = 0.043117140
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.3970759
Pold_max = 1.3749002
den_err = 0.034661603
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.3948647
Pold_max = 1.3785630
den_err = 0.027853420
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.3933147
Pold_max = 1.3809972
den_err = 0.022376755
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.3922276
Pold_max = 1.3825659
den_err = 0.017973926
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.3914659
Pold_max = 1.3835258
den_err = 0.014435880
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.3909338
Pold_max = 1.3840586
den_err = 0.011593597
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.3905641
Pold_max = 1.3842937
den_err = 0.0095851736
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.3903094
Pold_max = 1.3848033
den_err = 0.0079523566
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.3901361
Pold_max = 1.3859554
den_err = 0.0067704808
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.3900202
Pold_max = 1.3868262
den_err = 0.0058641814
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.3899446
Pold_max = 1.3874882
den_err = 0.0050764238
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.3898971
Pold_max = 1.3879946
den_err = 0.0043950381
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.3898691
Pold_max = 1.3883846
den_err = 0.0038076059
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.3898542
Pold_max = 1.3886871
den_err = 0.0033022372
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.3898481
Pold_max = 1.3889235
den_err = 0.0028679762
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.3898476
Pold_max = 1.3891096
den_err = 0.0024949764
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.3898504
Pold_max = 1.3892573
den_err = 0.0021745401
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.3898552
Pold_max = 1.3893754
den_err = 0.0018990778
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.3898607
Pold_max = 1.3894704
den_err = 0.0016620262
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.3898663
Pold_max = 1.3895473
den_err = 0.0014577465
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.3898716
Pold_max = 1.3896100
den_err = 0.0012814175
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.3898762
Pold_max = 1.3896613
den_err = 0.0011289311
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.3898801
Pold_max = 1.3897033
den_err = 0.00099679574
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.3898830
Pold_max = 1.3897379
den_err = 0.00088204830
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.3898850
Pold_max = 1.3897664
den_err = 0.00078217653
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.3898862
Pold_max = 1.3897897
den_err = 0.00069505112
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.3898865
Pold_max = 1.3898087
den_err = 0.00061886716
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.3898861
Pold_max = 1.3898242
den_err = 0.00055209380
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.3898850
Pold_max = 1.3898367
den_err = 0.00049343156
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.3898834
Pold_max = 1.3898466
den_err = 0.00044177598
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.3898811
Pold_max = 1.3898543
den_err = 0.00039618704
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.3898785
Pold_max = 1.3898601
den_err = 0.00035586330
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.3898754
Pold_max = 1.3898643
den_err = 0.00032012023
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.3898721
Pold_max = 1.3898671
den_err = 0.00028837197
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.3898685
Pold_max = 1.3898688
den_err = 0.00026011600
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.3898647
Pold_max = 1.3898695
den_err = 0.00023492035
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.3898607
Pold_max = 1.3898693
den_err = 0.00021241282
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.3898566
Pold_max = 1.3898683
den_err = 0.00019227192
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.3898525
Pold_max = 1.3898668
den_err = 0.00017421931
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.3898483
Pold_max = 1.3898648
den_err = 0.00015801340
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.3898442
Pold_max = 1.3898623
den_err = 0.00014344399
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.3898400
Pold_max = 1.3898595
den_err = 0.00013032774
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.3898359
Pold_max = 1.3898565
den_err = 0.00011850437
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.3898319
Pold_max = 1.3898532
den_err = 0.00010783339
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.3898279
Pold_max = 1.3898497
den_err = 9.8191407e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.3898240
Pold_max = 1.3898461
den_err = 8.9469782e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.3898203
Pold_max = 1.3898425
den_err = 8.1572656e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.3898166
Pold_max = 1.3898388
den_err = 7.4415270e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.3898131
Pold_max = 1.3898351
den_err = 6.7922525e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.3898097
Pold_max = 1.3898314
den_err = 6.2027753e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.3898064
Pold_max = 1.3898277
den_err = 5.6671656e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.3898032
Pold_max = 1.3898241
den_err = 5.1801399e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.3898001
Pold_max = 1.3898206
den_err = 4.7369824e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.3897972
Pold_max = 1.3898171
den_err = 4.3334773e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.3897944
Pold_max = 1.3898137
den_err = 3.9658498e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.3897918
Pold_max = 1.3898104
den_err = 3.6307148e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.3897892
Pold_max = 1.3898072
den_err = 3.3250332e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.3897868
Pold_max = 1.3898041
den_err = 3.0460722e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.3897845
Pold_max = 1.3898011
den_err = 2.7913717e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.3897823
Pold_max = 1.3897983
den_err = 2.5587144e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.3897802
Pold_max = 1.3897955
den_err = 2.3460997e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.3897782
Pold_max = 1.3897929
den_err = 2.1517208e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.3897763
Pold_max = 1.3897903
den_err = 1.9739439e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.3897745
Pold_max = 1.3897879
den_err = 1.8112905e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.3897729
Pold_max = 1.3897856
den_err = 1.6624216e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.3897713
Pold_max = 1.3897834
den_err = 1.5261231e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.3897698
Pold_max = 1.3897813
den_err = 1.4012939e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.3897683
Pold_max = 1.3897793
den_err = 1.2869340e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.3897670
Pold_max = 1.3897774
den_err = 1.1821350e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.3897657
Pold_max = 1.3897756
den_err = 1.0860711e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.3897645
Pold_max = 1.3897739
den_err = 9.9799094e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7710000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7130000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.86196
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3380000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.20548
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3540000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.176
actual force: n=  0 MOL[i].f[n]=  -0.00280979123604
all forces: n= 

s=  0 force(s,n)=  (-0.00280979123604-0j)
s=  1 force(s,n)=  (0.0468822827636-0j)
actual force: n=  1 MOL[i].f[n]=  0.0926633605536
all forces: n= 

s=  0 force(s,n)=  (0.0926633605536-0j)
s=  1 force(s,n)=  (0.0642677057195-0j)
actual force: n=  2 MOL[i].f[n]=  0.0764756215766
all forces: n= 

s=  0 force(s,n)=  (0.0764756215766-0j)
s=  1 force(s,n)=  (0.0011970947833-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0364184047295
all forces: n= 

s=  0 force(s,n)=  (-0.0364184047295-0j)
s=  1 force(s,n)=  (-0.0616950721985-0j)
actual force: n=  4 MOL[i].f[n]=  0.0020149064277
all forces: n= 

s=  0 force(s,n)=  (0.0020149064277-0j)
s=  1 force(s,n)=  (0.0177747504148-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0410109286244
all forces: n= 

s=  0 force(s,n)=  (-0.0410109286244-0j)
s=  1 force(s,n)=  (0.050856115175-0j)
actual force: n=  6 MOL[i].f[n]=  0.147706489522
all forces: n= 

s=  0 force(s,n)=  (0.147706489522-0j)
s=  1 force(s,n)=  (0.110366358897-0j)
actual force: n=  7 MOL[i].f[n]=  0.00176606356468
all forces: n= 

s=  0 force(s,n)=  (0.00176606356468-0j)
s=  1 force(s,n)=  (-0.0282687231176-0j)
actual force: n=  8 MOL[i].f[n]=  -0.100834036641
all forces: n= 

s=  0 force(s,n)=  (-0.100834036641-0j)
s=  1 force(s,n)=  (-0.122445109706-0j)
actual force: n=  9 MOL[i].f[n]=  0.0239447721314
all forces: n= 

s=  0 force(s,n)=  (0.0239447721314-0j)
s=  1 force(s,n)=  (-0.0218183935445-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0873804936408
all forces: n= 

s=  0 force(s,n)=  (-0.0873804936408-0j)
s=  1 force(s,n)=  (-0.062755637776-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0922357811636
all forces: n= 

s=  0 force(s,n)=  (-0.0922357811636-0j)
s=  1 force(s,n)=  (-0.0321968820202-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0823681675178
all forces: n= 

s=  0 force(s,n)=  (-0.0823681675178-0j)
s=  1 force(s,n)=  (-0.0766430138586-0j)
actual force: n=  13 MOL[i].f[n]=  0.00118006084583
all forces: n= 

s=  0 force(s,n)=  (0.00118006084583-0j)
s=  1 force(s,n)=  (-0.0289316881273-0j)
actual force: n=  14 MOL[i].f[n]=  0.109809191015
all forces: n= 

s=  0 force(s,n)=  (0.109809191015-0j)
s=  1 force(s,n)=  (0.0470841475679-0j)
actual force: n=  15 MOL[i].f[n]=  0.0597398154965
all forces: n= 

s=  0 force(s,n)=  (0.0597398154965-0j)
s=  1 force(s,n)=  (0.0866913336162-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0633324116315
all forces: n= 

s=  0 force(s,n)=  (-0.0633324116315-0j)
s=  1 force(s,n)=  (-0.0287846469402-0j)
actual force: n=  17 MOL[i].f[n]=  -0.12469109964
all forces: n= 

s=  0 force(s,n)=  (-0.12469109964-0j)
s=  1 force(s,n)=  (-0.103319418587-0j)
actual force: n=  18 MOL[i].f[n]=  -0.00949299924014
all forces: n= 

s=  0 force(s,n)=  (-0.00949299924014-0j)
s=  1 force(s,n)=  (-0.0127796151468-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0339353563319
all forces: n= 

s=  0 force(s,n)=  (-0.0339353563319-0j)
s=  1 force(s,n)=  (-0.0271202542902-0j)
actual force: n=  20 MOL[i].f[n]=  0.0265376953471
all forces: n= 

s=  0 force(s,n)=  (0.0265376953471-0j)
s=  1 force(s,n)=  (0.0208412822472-0j)
actual force: n=  21 MOL[i].f[n]=  -0.013961822375
all forces: n= 

s=  0 force(s,n)=  (-0.013961822375-0j)
s=  1 force(s,n)=  (-0.0166577471139-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0494612319244
all forces: n= 

s=  0 force(s,n)=  (-0.0494612319244-0j)
s=  1 force(s,n)=  (-0.0473783234621-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0434961510573
all forces: n= 

s=  0 force(s,n)=  (-0.0434961510573-0j)
s=  1 force(s,n)=  (-0.0433798041527-0j)
actual force: n=  24 MOL[i].f[n]=  0.0633396292328
all forces: n= 

s=  0 force(s,n)=  (0.0633396292328-0j)
s=  1 force(s,n)=  (0.0634195248954-0j)
actual force: n=  25 MOL[i].f[n]=  0.0678573764757
all forces: n= 

s=  0 force(s,n)=  (0.0678573764757-0j)
s=  1 force(s,n)=  (0.0662556358311-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00739908362795
all forces: n= 

s=  0 force(s,n)=  (-0.00739908362795-0j)
s=  1 force(s,n)=  (-0.00503666388359-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0206629978388
all forces: n= 

s=  0 force(s,n)=  (-0.0206629978388-0j)
s=  1 force(s,n)=  (-0.0169923933603-0j)
actual force: n=  28 MOL[i].f[n]=  0.0297349942663
all forces: n= 

s=  0 force(s,n)=  (0.0297349942663-0j)
s=  1 force(s,n)=  (0.0237289822127-0j)
actual force: n=  29 MOL[i].f[n]=  0.0389569844514
all forces: n= 

s=  0 force(s,n)=  (0.0389569844514-0j)
s=  1 force(s,n)=  (0.0422111576169-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0644389389207
all forces: n= 

s=  0 force(s,n)=  (-0.0644389389207-0j)
s=  1 force(s,n)=  (-0.0632276598245-0j)
actual force: n=  31 MOL[i].f[n]=  0.0340300696009
all forces: n= 

s=  0 force(s,n)=  (0.0340300696009-0j)
s=  1 force(s,n)=  (0.0341927608286-0j)
actual force: n=  32 MOL[i].f[n]=  0.079899412263
all forces: n= 

s=  0 force(s,n)=  (0.079899412263-0j)
s=  1 force(s,n)=  (0.0771668465082-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0447606580991
all forces: n= 

s=  0 force(s,n)=  (-0.0447606580991-0j)
s=  1 force(s,n)=  (0.0485096420342-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0536904703535
all forces: n= 

s=  0 force(s,n)=  (-0.0536904703535-0j)
s=  1 force(s,n)=  (-0.0360383393484-0j)
actual force: n=  35 MOL[i].f[n]=  0.0181123957572
all forces: n= 

s=  0 force(s,n)=  (0.0181123957572-0j)
s=  1 force(s,n)=  (0.088568790857-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0101642452183
all forces: n= 

s=  0 force(s,n)=  (-0.0101642452183-0j)
s=  1 force(s,n)=  (-0.0201971624329-0j)
actual force: n=  37 MOL[i].f[n]=  0.031158349289
all forces: n= 

s=  0 force(s,n)=  (0.031158349289-0j)
s=  1 force(s,n)=  (0.0265535743891-0j)
actual force: n=  38 MOL[i].f[n]=  0.022262924966
all forces: n= 

s=  0 force(s,n)=  (0.022262924966-0j)
s=  1 force(s,n)=  (0.0161819098364-0j)
actual force: n=  39 MOL[i].f[n]=  0.00546927400818
all forces: n= 

s=  0 force(s,n)=  (0.00546927400818-0j)
s=  1 force(s,n)=  (-0.105547929082-0j)
actual force: n=  40 MOL[i].f[n]=  0.00409952214744
all forces: n= 

s=  0 force(s,n)=  (0.00409952214744-0j)
s=  1 force(s,n)=  (-0.0103657493662-0j)
actual force: n=  41 MOL[i].f[n]=  0.0583557628438
all forces: n= 

s=  0 force(s,n)=  (0.0583557628438-0j)
s=  1 force(s,n)=  (0.00384000892546-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0159255329194
all forces: n= 

s=  0 force(s,n)=  (-0.0159255329194-0j)
s=  1 force(s,n)=  (0.00134429371246-0j)
actual force: n=  43 MOL[i].f[n]=  0.0214754369579
all forces: n= 

s=  0 force(s,n)=  (0.0214754369579-0j)
s=  1 force(s,n)=  (0.0285481042674-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0182001324906
all forces: n= 

s=  0 force(s,n)=  (-0.0182001324906-0j)
s=  1 force(s,n)=  (-0.0149135201589-0j)
actual force: n=  45 MOL[i].f[n]=  -0.151130021448
all forces: n= 

s=  0 force(s,n)=  (-0.151130021448-0j)
s=  1 force(s,n)=  (-0.102428025092-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0173219794299
all forces: n= 

s=  0 force(s,n)=  (-0.0173219794299-0j)
s=  1 force(s,n)=  (-0.00866084236528-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0200195428387
all forces: n= 

s=  0 force(s,n)=  (-0.0200195428387-0j)
s=  1 force(s,n)=  (-0.0479595072707-0j)
actual force: n=  48 MOL[i].f[n]=  0.0747111209698
all forces: n= 

s=  0 force(s,n)=  (0.0747111209698-0j)
s=  1 force(s,n)=  (0.0530984466574-0j)
actual force: n=  49 MOL[i].f[n]=  0.0238797715605
all forces: n= 

s=  0 force(s,n)=  (0.0238797715605-0j)
s=  1 force(s,n)=  (0.0277883038609-0j)
actual force: n=  50 MOL[i].f[n]=  0.0340251078616
all forces: n= 

s=  0 force(s,n)=  (0.0340251078616-0j)
s=  1 force(s,n)=  (0.0457799886554-0j)
actual force: n=  51 MOL[i].f[n]=  0.121691212031
all forces: n= 

s=  0 force(s,n)=  (0.121691212031-0j)
s=  1 force(s,n)=  (0.114737213321-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0261676992723
all forces: n= 

s=  0 force(s,n)=  (-0.0261676992723-0j)
s=  1 force(s,n)=  (-0.0351190251845-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0276313545277
all forces: n= 

s=  0 force(s,n)=  (-0.0276313545277-0j)
s=  1 force(s,n)=  (-0.00793006450672-0j)
actual force: n=  54 MOL[i].f[n]=  0.0915692019779
all forces: n= 

s=  0 force(s,n)=  (0.0915692019779-0j)
s=  1 force(s,n)=  (0.0902935267753-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0278026923263
all forces: n= 

s=  0 force(s,n)=  (-0.0278026923263-0j)
s=  1 force(s,n)=  (-0.0157360094717-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0826473884512
all forces: n= 

s=  0 force(s,n)=  (-0.0826473884512-0j)
s=  1 force(s,n)=  (-0.0900724256412-0j)
actual force: n=  57 MOL[i].f[n]=  0.016804998077
all forces: n= 

s=  0 force(s,n)=  (0.016804998077-0j)
s=  1 force(s,n)=  (0.019111313074-0j)
actual force: n=  58 MOL[i].f[n]=  0.00860599224375
all forces: n= 

s=  0 force(s,n)=  (0.00860599224375-0j)
s=  1 force(s,n)=  (0.00165349266623-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0412663759742
all forces: n= 

s=  0 force(s,n)=  (-0.0412663759742-0j)
s=  1 force(s,n)=  (-0.0405635793795-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0277625133709
all forces: n= 

s=  0 force(s,n)=  (-0.0277625133709-0j)
s=  1 force(s,n)=  (-0.00965741217759-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0082625937508
all forces: n= 

s=  0 force(s,n)=  (-0.0082625937508-0j)
s=  1 force(s,n)=  (-0.00479703370005-0j)
actual force: n=  62 MOL[i].f[n]=  0.0758093413177
all forces: n= 

s=  0 force(s,n)=  (0.0758093413177-0j)
s=  1 force(s,n)=  (0.0697021001962-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0441678862309
all forces: n= 

s=  0 force(s,n)=  (-0.0441678862309-0j)
s=  1 force(s,n)=  (-0.0443592964664-0j)
actual force: n=  64 MOL[i].f[n]=  0.0363179189082
all forces: n= 

s=  0 force(s,n)=  (0.0363179189082-0j)
s=  1 force(s,n)=  (0.0381157369895-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0160696345613
all forces: n= 

s=  0 force(s,n)=  (-0.0160696345613-0j)
s=  1 force(s,n)=  (-0.0174318805631-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0700095028969
all forces: n= 

s=  0 force(s,n)=  (-0.0700095028969-0j)
s=  1 force(s,n)=  (-0.0712014908945-0j)
actual force: n=  67 MOL[i].f[n]=  0.0255673355244
all forces: n= 

s=  0 force(s,n)=  (0.0255673355244-0j)
s=  1 force(s,n)=  (0.0208321389638-0j)
actual force: n=  68 MOL[i].f[n]=  0.0586440746067
all forces: n= 

s=  0 force(s,n)=  (0.0586440746067-0j)
s=  1 force(s,n)=  (0.0484994858774-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0442010033227
all forces: n= 

s=  0 force(s,n)=  (-0.0442010033227-0j)
s=  1 force(s,n)=  (-0.0440988137386-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00453515086318
all forces: n= 

s=  0 force(s,n)=  (-0.00453515086318-0j)
s=  1 force(s,n)=  (-0.0048176608566-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00570805838716
all forces: n= 

s=  0 force(s,n)=  (-0.00570805838716-0j)
s=  1 force(s,n)=  (-0.00523456293992-0j)
actual force: n=  72 MOL[i].f[n]=  0.0178835423185
all forces: n= 

s=  0 force(s,n)=  (0.0178835423185-0j)
s=  1 force(s,n)=  (0.0169697202529-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0172085093812
all forces: n= 

s=  0 force(s,n)=  (-0.0172085093812-0j)
s=  1 force(s,n)=  (-0.0144825698896-0j)
actual force: n=  74 MOL[i].f[n]=  -0.000188442748715
all forces: n= 

s=  0 force(s,n)=  (-0.000188442748715-0j)
s=  1 force(s,n)=  (-0.00079665075867-0j)
actual force: n=  75 MOL[i].f[n]=  0.0154144295991
all forces: n= 

s=  0 force(s,n)=  (0.0154144295991-0j)
s=  1 force(s,n)=  (0.0158803689308-0j)
actual force: n=  76 MOL[i].f[n]=  0.00874743053975
all forces: n= 

s=  0 force(s,n)=  (0.00874743053975-0j)
s=  1 force(s,n)=  (0.00354531775213-0j)
actual force: n=  77 MOL[i].f[n]=  0.0225094987274
all forces: n= 

s=  0 force(s,n)=  (0.0225094987274-0j)
s=  1 force(s,n)=  (0.019351141322-0j)
half  4.73088600689 12.205061866 -0.0364184047295 -113.563150308
end  4.73088600689 11.8408778188 -0.0364184047295 0.213526809077
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.73088600689 11.8408778188 -0.0364184047295
n= 0 D(0,1,n)=  0.962458382319
n= 1 D(0,1,n)=  -2.44213381058
n= 2 D(0,1,n)=  -3.48328006767
n= 3 D(0,1,n)=  -1.74088043711
n= 4 D(0,1,n)=  1.02895650912
n= 5 D(0,1,n)=  3.05743524053
n= 6 D(0,1,n)=  3.49743959222
n= 7 D(0,1,n)=  2.39702443596
n= 8 D(0,1,n)=  -2.06323031616
n= 9 D(0,1,n)=  -1.1052764576
n= 10 D(0,1,n)=  -3.86371512775
n= 11 D(0,1,n)=  4.26327857792
n= 12 D(0,1,n)=  -2.15097748561
n= 13 D(0,1,n)=  2.95187813452
n= 14 D(0,1,n)=  -6.42071038629
n= 15 D(0,1,n)=  2.84026003021
n= 16 D(0,1,n)=  0.90811468436
n= 17 D(0,1,n)=  2.02595533771
n= 18 D(0,1,n)=  0.427721809973
n= 19 D(0,1,n)=  0.479748522829
n= 20 D(0,1,n)=  -0.227472536733
n= 21 D(0,1,n)=  -0.266496205819
n= 22 D(0,1,n)=  -0.613507035488
n= 23 D(0,1,n)=  -0.477002759133
n= 24 D(0,1,n)=  -0.239090807647
n= 25 D(0,1,n)=  0.268047604806
n= 26 D(0,1,n)=  0.314278213507
n= 27 D(0,1,n)=  -0.210370898363
n= 28 D(0,1,n)=  0.285964462751
n= 29 D(0,1,n)=  0.146614579165
n= 30 D(0,1,n)=  0.0154162000343
n= 31 D(0,1,n)=  -0.330587498542
n= 32 D(0,1,n)=  -0.268523589149
n= 33 D(0,1,n)=  -1.8497986835
n= 34 D(0,1,n)=  -2.01382978755
n= 35 D(0,1,n)=  2.3556851692
n= 36 D(0,1,n)=  1.27911948975
n= 37 D(0,1,n)=  -0.89710495174
n= 38 D(0,1,n)=  -0.233093269257
n= 39 D(0,1,n)=  -2.34305619173
n= 40 D(0,1,n)=  1.40021035555
n= 41 D(0,1,n)=  -2.49299296467
n= 42 D(0,1,n)=  -0.295202875045
n= 43 D(0,1,n)=  -0.105171699439
n= 44 D(0,1,n)=  0.0301913597039
n= 45 D(0,1,n)=  0.854125564482
n= 46 D(0,1,n)=  1.30066881886
n= 47 D(0,1,n)=  3.89010003923
n= 48 D(0,1,n)=  -2.90767111685
n= 49 D(0,1,n)=  1.80177306941
n= 50 D(0,1,n)=  1.11378436517
n= 51 D(0,1,n)=  -1.24915031055
n= 52 D(0,1,n)=  -0.596786266303
n= 53 D(0,1,n)=  1.94500043542
n= 54 D(0,1,n)=  -0.422598181359
n= 55 D(0,1,n)=  -0.0311925818999
n= 56 D(0,1,n)=  -2.34502896521
n= 57 D(0,1,n)=  -0.82820323984
n= 58 D(0,1,n)=  -0.0496486794349
n= 59 D(0,1,n)=  3.27578465003
n= 60 D(0,1,n)=  3.2045483824
n= 61 D(0,1,n)=  0.465204606109
n= 62 D(0,1,n)=  -3.8531638346
n= 63 D(0,1,n)=  0.0128737117102
n= 64 D(0,1,n)=  -0.289744005039
n= 65 D(0,1,n)=  -0.327094349609
n= 66 D(0,1,n)=  -2.89590876859
n= 67 D(0,1,n)=  -0.541618097765
n= 68 D(0,1,n)=  -1.33187236727
n= 69 D(0,1,n)=  5.57133018348
n= 70 D(0,1,n)=  -1.32726625852
n= 71 D(0,1,n)=  1.12982848882
n= 72 D(0,1,n)=  -0.00479341018336
n= 73 D(0,1,n)=  -0.0975409409132
n= 74 D(0,1,n)=  0.150226297071
n= 75 D(0,1,n)=  -0.155818276787
n= 76 D(0,1,n)=  -0.0877444633158
n= 77 D(0,1,n)=  -0.174697347726
v=  [-0.00041259099756170187, 0.00079223716199815989, -0.0005950475603947442, 0.00052418528900199826, -0.00012445576479835715, -0.00026264635714345202, -0.00056004366726244374, -0.00050426856775497638, -0.00010965511503539631, -0.00020249683794079545, -0.00028167471320793633, 7.9213023917951524e-05, 0.00028249353509826348, 0.00049453864571175879, 0.00058203334506997436, 0.00095688690102481671, -0.0010339349202646386, 0.00025452033445798485, -0.0030444948484103628, 0.0019378185745699389, 0.00071361233149209199, -0.0011264998999298145, -0.00026021836031143796, -0.00087742474867040618, -0.0010599351214153185, -0.0012641036592068047, 0.0043255420098434333, -0.0025231569253025598, 0.0019585653367978581, -0.00084079494063833812, -0.00049054595116806651, -0.00064133354735969794, -0.0013242709634326297, -0.00023640569576585432, 0.00030243357781264767, -0.00035852746571277919, -0.002313164907357453, 0.00032504482499571196, -0.0010706611805706085, 0.00020209873483081252, -5.6402626987455918e-05, 1.7072021183156864e-05, 0.0015611301838220474, -0.0034574393772780583, 0.00028472193295740023, 0.00032095002348539394, -0.0008622963163365027, -0.00013743798056735346, 8.8930967270838882e-05, 0.00097937333149657885, 0.00029339658808565561, -3.9926855807318949e-05, 0.00042364726311691945, 0.00032113252946993975, -0.00015379453815323569, 5.0055203570683566e-05, -0.00064559407551097777, 0.0005599377381658565, 0.0010242127565958572, -0.0029971723702926696, 0.00021067725337021515, -0.00083229010077372667, -0.00024309118677912558, -0.0014000663437296874, 0.0031518964447420834, 0.0023759859071758771, 1.1503778153036331e-05, 0.00040299167852781657, 0.0008760767021593845, -0.00053933047775208765, -0.001658516846916718, -0.0014566034232595057, -0.00034218028532971817, -0.0015034160433034934, -0.00063955072064406191, -0.0010400740999403095, 0.0028798765213225428, 0.0013314107287254004]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999777
Pold_max = 1.9999664
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999664
den_err = 1.9988646
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999869
Pold_max = 1.9999777
den_err = 1.9999361
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999969
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999906
Pold_max = 1.9999869
den_err = 1.9999971
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999967
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999907
Pold_max = 1.9999906
den_err = 1.9999967
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999793
Pold_max = 1.9999998
den_err = 0.39999934
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999102
Pold_max = 1.6004240
den_err = 0.31999358
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9532211
Pold_max = 1.4919992
den_err = 0.25597590
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.4796993
Pold_max = 1.3891358
den_err = 0.19410602
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4522979
Pold_max = 1.3436156
den_err = 0.12829482
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4328374
Pold_max = 1.3143488
den_err = 0.10253168
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4193926
Pold_max = 1.3396235
den_err = 0.082402155
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4132969
Pold_max = 1.3573060
den_err = 0.066433915
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4089527
Pold_max = 1.3697189
den_err = 0.053477177
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4057853
Pold_max = 1.3784345
den_err = 0.043008579
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4034301
Pold_max = 1.3845382
den_err = 0.034569855
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4016423
Pold_max = 1.3887876
den_err = 0.027776798
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4002556
Pold_max = 1.3917161
den_err = 0.022313283
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.3991558
Pold_max = 1.3937013
den_err = 0.017921654
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.3982639
Pold_max = 1.3950122
den_err = 0.014393021
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.3975245
Pold_max = 1.3958409
den_err = 0.011558574
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.3968988
Pold_max = 1.3963255
den_err = 0.0094840111
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.3963594
Pold_max = 1.3965653
den_err = 0.0078572327
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.3958866
Pold_max = 1.3966320
den_err = 0.0066472028
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.3954663
Pold_max = 1.3965775
den_err = 0.0057501153
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.3950884
Pold_max = 1.3964393
den_err = 0.0049711145
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.3947454
Pold_max = 1.3962447
den_err = 0.0042978978
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.3944317
Pold_max = 1.3960134
den_err = 0.0037179993
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.3941432
Pold_max = 1.3957598
den_err = 0.0032195319
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.3938768
Pold_max = 1.3954942
den_err = 0.0027915699
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.3936300
Pold_max = 1.3952240
den_err = 0.0024243113
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.3934007
Pold_max = 1.3949546
den_err = 0.0021091081
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.3931875
Pold_max = 1.3946896
den_err = 0.0018384211
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.3929889
Pold_max = 1.3944319
den_err = 0.0016057348
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.3928039
Pold_max = 1.3941830
den_err = 0.0014054543
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.3926314
Pold_max = 1.3939442
den_err = 0.0012327976
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.3924706
Pold_max = 1.3937161
den_err = 0.0010836916
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.3923206
Pold_max = 1.3934992
den_err = 0.00095467527
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.3921807
Pold_max = 1.3932935
den_err = 0.00084281203
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.3920503
Pold_max = 1.3930989
den_err = 0.00074561271
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.3919287
Pold_max = 1.3929153
den_err = 0.00066096801
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.3918154
Pold_max = 1.3927423
den_err = 0.00058709039
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.3917098
Pold_max = 1.3925796
den_err = 0.00052246413
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.3916115
Pold_max = 1.3924267
den_err = 0.00046580295
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.3915198
Pold_max = 1.3922834
den_err = 0.00041601403
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.3914345
Pold_max = 1.3921490
den_err = 0.00037216759
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.3913550
Pold_max = 1.3920231
den_err = 0.00033347133
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.3912810
Pold_max = 1.3919054
den_err = 0.00029924889
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.3912122
Pold_max = 1.3917953
den_err = 0.00026892176
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.3911481
Pold_max = 1.3916925
den_err = 0.00024199412
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.3910884
Pold_max = 1.3915964
den_err = 0.00021804011
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.3910329
Pold_max = 1.3915068
den_err = 0.00019669312
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.3909813
Pold_max = 1.3914231
den_err = 0.00017763682
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.3909333
Pold_max = 1.3913451
den_err = 0.00016059767
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.3908886
Pold_max = 1.3912723
den_err = 0.00014533854
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.3908470
Pold_max = 1.3912045
den_err = 0.00013165338
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.3908083
Pold_max = 1.3911413
den_err = 0.00011936275
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.3907723
Pold_max = 1.3910824
den_err = 0.00010831002
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.3907389
Pold_max = 1.3910276
den_err = 9.8358126e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.3907078
Pold_max = 1.3909766
den_err = 8.9386903e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.3906788
Pold_max = 1.3909290
den_err = 8.1290742e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.3906519
Pold_max = 1.3908848
den_err = 7.3976643e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.3906268
Pold_max = 1.3908436
den_err = 6.7362539e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.3906035
Pold_max = 1.3908052
den_err = 6.1375866e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.3905819
Pold_max = 1.3907696
den_err = 5.5952343e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.3905617
Pold_max = 1.3907364
den_err = 5.1034921e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.3905430
Pold_max = 1.3907055
den_err = 4.6572883e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.3905255
Pold_max = 1.3906767
den_err = 4.2521063e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.3905093
Pold_max = 1.3906500
den_err = 3.8839174e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.3904942
Pold_max = 1.3906251
den_err = 3.5491230e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.3904801
Pold_max = 1.3906019
den_err = 3.2445036e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.3904671
Pold_max = 1.3905804
den_err = 2.9671753e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.3904549
Pold_max = 1.3905603
den_err = 2.7145510e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.3904436
Pold_max = 1.3905417
den_err = 2.4843075e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.3904330
Pold_max = 1.3905243
den_err = 2.2743555e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.3904232
Pold_max = 1.3905082
den_err = 2.0828147e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.3904141
Pold_max = 1.3904931
den_err = 1.9221088e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.3904056
Pold_max = 1.3904792
den_err = 1.7962085e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.3903977
Pold_max = 1.3904662
den_err = 1.6783424e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.3903904
Pold_max = 1.3904541
den_err = 1.5680281e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.3903835
Pold_max = 1.3904428
den_err = 1.4648072e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.3903772
Pold_max = 1.3904323
den_err = 1.3682458e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.3903712
Pold_max = 1.3904226
den_err = 1.2779330e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.3903657
Pold_max = 1.3904135
den_err = 1.1934807e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.3903606
Pold_max = 1.3904050
den_err = 1.1145224e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.3903558
Pold_max = 1.3903972
den_err = 1.0407128e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.3903513
Pold_max = 1.3903898
den_err = 9.7172637e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8170000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.7290000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.48254
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -510.82405
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 3.3070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.176
actual force: n=  0 MOL[i].f[n]=  -0.00921005182065
all forces: n= 

s=  0 force(s,n)=  (-0.00921005182065-0j)
s=  1 force(s,n)=  (0.0380594870642-0j)
actual force: n=  1 MOL[i].f[n]=  0.0738989141576
all forces: n= 

s=  0 force(s,n)=  (0.0738989141576-0j)
s=  1 force(s,n)=  (0.0461601058704-0j)
actual force: n=  2 MOL[i].f[n]=  0.0745929806934
all forces: n= 

s=  0 force(s,n)=  (0.0745929806934-0j)
s=  1 force(s,n)=  (-0.00370966781427-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0592496948037
all forces: n= 

s=  0 force(s,n)=  (-0.0592496948037-0j)
s=  1 force(s,n)=  (-0.0787631877776-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0105129332296
all forces: n= 

s=  0 force(s,n)=  (-0.0105129332296-0j)
s=  1 force(s,n)=  (0.00429482678131-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0445189326999
all forces: n= 

s=  0 force(s,n)=  (-0.0445189326999-0j)
s=  1 force(s,n)=  (0.0486779278735-0j)
actual force: n=  6 MOL[i].f[n]=  0.168991801945
all forces: n= 

s=  0 force(s,n)=  (0.168991801945-0j)
s=  1 force(s,n)=  (0.125376415124-0j)
actual force: n=  7 MOL[i].f[n]=  0.0120419172227
all forces: n= 

s=  0 force(s,n)=  (0.0120419172227-0j)
s=  1 force(s,n)=  (-0.0197820311176-0j)
actual force: n=  8 MOL[i].f[n]=  -0.103344978977
all forces: n= 

s=  0 force(s,n)=  (-0.103344978977-0j)
s=  1 force(s,n)=  (-0.125472339891-0j)
actual force: n=  9 MOL[i].f[n]=  0.0109770333693
all forces: n= 

s=  0 force(s,n)=  (0.0109770333693-0j)
s=  1 force(s,n)=  (-0.0312420062814-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0947590833745
all forces: n= 

s=  0 force(s,n)=  (-0.0947590833745-0j)
s=  1 force(s,n)=  (-0.0696343479979-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0791745108143
all forces: n= 

s=  0 force(s,n)=  (-0.0791745108143-0j)
s=  1 force(s,n)=  (-0.0240269006824-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0889412493468
all forces: n= 

s=  0 force(s,n)=  (-0.0889412493468-0j)
s=  1 force(s,n)=  (-0.0895973776661-0j)
actual force: n=  13 MOL[i].f[n]=  -0.00725449370669
all forces: n= 

s=  0 force(s,n)=  (-0.00725449370669-0j)
s=  1 force(s,n)=  (-0.0403682340338-0j)
actual force: n=  14 MOL[i].f[n]=  0.102345069294
all forces: n= 

s=  0 force(s,n)=  (0.102345069294-0j)
s=  1 force(s,n)=  (0.0455856880857-0j)
actual force: n=  15 MOL[i].f[n]=  0.0610438980334
all forces: n= 

s=  0 force(s,n)=  (0.0610438980334-0j)
s=  1 force(s,n)=  (0.0931691070899-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0487903790873
all forces: n= 

s=  0 force(s,n)=  (-0.0487903790873-0j)
s=  1 force(s,n)=  (-0.0101589020594-0j)
actual force: n=  17 MOL[i].f[n]=  -0.122736476773
all forces: n= 

s=  0 force(s,n)=  (-0.122736476773-0j)
s=  1 force(s,n)=  (-0.0996881847421-0j)
actual force: n=  18 MOL[i].f[n]=  0.00205503491716
all forces: n= 

s=  0 force(s,n)=  (0.00205503491716-0j)
s=  1 force(s,n)=  (-0.00127040904997-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0251355031612
all forces: n= 

s=  0 force(s,n)=  (-0.0251355031612-0j)
s=  1 force(s,n)=  (-0.0191300287437-0j)
actual force: n=  20 MOL[i].f[n]=  0.0204223908682
all forces: n= 

s=  0 force(s,n)=  (0.0204223908682-0j)
s=  1 force(s,n)=  (0.015101014685-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0105746298502
all forces: n= 

s=  0 force(s,n)=  (-0.0105746298502-0j)
s=  1 force(s,n)=  (-0.0136943847711-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0424581531866
all forces: n= 

s=  0 force(s,n)=  (-0.0424581531866-0j)
s=  1 force(s,n)=  (-0.0400688819025-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0376084906352
all forces: n= 

s=  0 force(s,n)=  (-0.0376084906352-0j)
s=  1 force(s,n)=  (-0.0377401640112-0j)
actual force: n=  24 MOL[i].f[n]=  0.0749103663695
all forces: n= 

s=  0 force(s,n)=  (0.0749103663695-0j)
s=  1 force(s,n)=  (0.0754485640554-0j)
actual force: n=  25 MOL[i].f[n]=  0.0768111696773
all forces: n= 

s=  0 force(s,n)=  (0.0768111696773-0j)
s=  1 force(s,n)=  (0.0747984037674-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0173207271826
all forces: n= 

s=  0 force(s,n)=  (-0.0173207271826-0j)
s=  1 force(s,n)=  (-0.0144381973605-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0170839841337
all forces: n= 

s=  0 force(s,n)=  (-0.0170839841337-0j)
s=  1 force(s,n)=  (-0.0142148587668-0j)
actual force: n=  28 MOL[i].f[n]=  0.0279408581986
all forces: n= 

s=  0 force(s,n)=  (0.0279408581986-0j)
s=  1 force(s,n)=  (0.0230139150509-0j)
actual force: n=  29 MOL[i].f[n]=  0.0401321503857
all forces: n= 

s=  0 force(s,n)=  (0.0401321503857-0j)
s=  1 force(s,n)=  (0.0426634329664-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0632295906422
all forces: n= 

s=  0 force(s,n)=  (-0.0632295906422-0j)
s=  1 force(s,n)=  (-0.062235799634-0j)
actual force: n=  31 MOL[i].f[n]=  0.0337318025708
all forces: n= 

s=  0 force(s,n)=  (0.0337318025708-0j)
s=  1 force(s,n)=  (0.0340241036053-0j)
actual force: n=  32 MOL[i].f[n]=  0.08382063495
all forces: n= 

s=  0 force(s,n)=  (0.08382063495-0j)
s=  1 force(s,n)=  (0.0810871668833-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0516235623436
all forces: n= 

s=  0 force(s,n)=  (-0.0516235623436-0j)
s=  1 force(s,n)=  (0.0430786917943-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0426167689921
all forces: n= 

s=  0 force(s,n)=  (-0.0426167689921-0j)
s=  1 force(s,n)=  (-0.02498227735-0j)
actual force: n=  35 MOL[i].f[n]=  0.0387226423766
all forces: n= 

s=  0 force(s,n)=  (0.0387226423766-0j)
s=  1 force(s,n)=  (0.106733925141-0j)
actual force: n=  36 MOL[i].f[n]=  0.00239859869
all forces: n= 

s=  0 force(s,n)=  (0.00239859869-0j)
s=  1 force(s,n)=  (-0.00758540863298-0j)
actual force: n=  37 MOL[i].f[n]=  0.012110759166
all forces: n= 

s=  0 force(s,n)=  (0.012110759166-0j)
s=  1 force(s,n)=  (0.00749024955519-0j)
actual force: n=  38 MOL[i].f[n]=  0.0242439016376
all forces: n= 

s=  0 force(s,n)=  (0.0242439016376-0j)
s=  1 force(s,n)=  (0.0182574520997-0j)
actual force: n=  39 MOL[i].f[n]=  0.0204849620886
all forces: n= 

s=  0 force(s,n)=  (0.0204849620886-0j)
s=  1 force(s,n)=  (-0.0897782797087-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0341652306383
all forces: n= 

s=  0 force(s,n)=  (-0.0341652306383-0j)
s=  1 force(s,n)=  (-0.0486317743219-0j)
actual force: n=  41 MOL[i].f[n]=  0.0416301723762
all forces: n= 

s=  0 force(s,n)=  (0.0416301723762-0j)
s=  1 force(s,n)=  (-0.0118345627094-0j)
actual force: n=  42 MOL[i].f[n]=  -0.040798160528
all forces: n= 

s=  0 force(s,n)=  (-0.040798160528-0j)
s=  1 force(s,n)=  (-0.0237705719863-0j)
actual force: n=  43 MOL[i].f[n]=  0.0675475328033
all forces: n= 

s=  0 force(s,n)=  (0.0675475328033-0j)
s=  1 force(s,n)=  (0.0743209158086-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0197747916062
all forces: n= 

s=  0 force(s,n)=  (-0.0197747916062-0j)
s=  1 force(s,n)=  (-0.0165791484944-0j)
actual force: n=  45 MOL[i].f[n]=  -0.151553775372
all forces: n= 

s=  0 force(s,n)=  (-0.151553775372-0j)
s=  1 force(s,n)=  (-0.103596687386-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0101222171432
all forces: n= 

s=  0 force(s,n)=  (-0.0101222171432-0j)
s=  1 force(s,n)=  (-0.00133829625909-0j)
actual force: n=  47 MOL[i].f[n]=  -0.00752747988271
all forces: n= 

s=  0 force(s,n)=  (-0.00752747988271-0j)
s=  1 force(s,n)=  (-0.0359087522424-0j)
actual force: n=  48 MOL[i].f[n]=  0.0648953016025
all forces: n= 

s=  0 force(s,n)=  (0.0648953016025-0j)
s=  1 force(s,n)=  (0.0429376740352-0j)
actual force: n=  49 MOL[i].f[n]=  0.0105972932025
all forces: n= 

s=  0 force(s,n)=  (0.0105972932025-0j)
s=  1 force(s,n)=  (0.0146493974355-0j)
actual force: n=  50 MOL[i].f[n]=  -0.00350553359091
all forces: n= 

s=  0 force(s,n)=  (-0.00350553359091-0j)
s=  1 force(s,n)=  (0.00776915728528-0j)
actual force: n=  51 MOL[i].f[n]=  0.119708880079
all forces: n= 

s=  0 force(s,n)=  (0.119708880079-0j)
s=  1 force(s,n)=  (0.112580045048-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0242759004045
all forces: n= 

s=  0 force(s,n)=  (-0.0242759004045-0j)
s=  1 force(s,n)=  (-0.0328033702411-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0510267825314
all forces: n= 

s=  0 force(s,n)=  (-0.0510267825314-0j)
s=  1 force(s,n)=  (-0.0304367496976-0j)
actual force: n=  54 MOL[i].f[n]=  0.0911325267425
all forces: n= 

s=  0 force(s,n)=  (0.0911325267425-0j)
s=  1 force(s,n)=  (0.0907546787394-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0321532729033
all forces: n= 

s=  0 force(s,n)=  (-0.0321532729033-0j)
s=  1 force(s,n)=  (-0.0210889196-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0511948209035
all forces: n= 

s=  0 force(s,n)=  (-0.0511948209035-0j)
s=  1 force(s,n)=  (-0.0597915188179-0j)
actual force: n=  57 MOL[i].f[n]=  0.0326220876928
all forces: n= 

s=  0 force(s,n)=  (0.0326220876928-0j)
s=  1 force(s,n)=  (0.0351708653177-0j)
actual force: n=  58 MOL[i].f[n]=  0.0146576110484
all forces: n= 

s=  0 force(s,n)=  (0.0146576110484-0j)
s=  1 force(s,n)=  (0.0083742731861-0j)
actual force: n=  59 MOL[i].f[n]=  -0.00687155951979
all forces: n= 

s=  0 force(s,n)=  (-0.00687155951979-0j)
s=  1 force(s,n)=  (-0.0065612117705-0j)
actual force: n=  60 MOL[i].f[n]=  -0.04267038679
all forces: n= 

s=  0 force(s,n)=  (-0.04267038679-0j)
s=  1 force(s,n)=  (-0.0243084079124-0j)
actual force: n=  61 MOL[i].f[n]=  -0.00619172491829
all forces: n= 

s=  0 force(s,n)=  (-0.00619172491829-0j)
s=  1 force(s,n)=  (-0.00327199268821-0j)
actual force: n=  62 MOL[i].f[n]=  0.082116617042
all forces: n= 

s=  0 force(s,n)=  (0.082116617042-0j)
s=  1 force(s,n)=  (0.0759357276257-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0295826137791
all forces: n= 

s=  0 force(s,n)=  (-0.0295826137791-0j)
s=  1 force(s,n)=  (-0.0297098324102-0j)
actual force: n=  64 MOL[i].f[n]=  0.0302723939975
all forces: n= 

s=  0 force(s,n)=  (0.0302723939975-0j)
s=  1 force(s,n)=  (0.032278689076-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0156366092513
all forces: n= 

s=  0 force(s,n)=  (-0.0156366092513-0j)
s=  1 force(s,n)=  (-0.0169633883996-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0933211675785
all forces: n= 

s=  0 force(s,n)=  (-0.0933211675785-0j)
s=  1 force(s,n)=  (-0.0949555530693-0j)
actual force: n=  67 MOL[i].f[n]=  0.0291765048347
all forces: n= 

s=  0 force(s,n)=  (0.0291765048347-0j)
s=  1 force(s,n)=  (0.0248162526619-0j)
actual force: n=  68 MOL[i].f[n]=  0.0302158259478
all forces: n= 

s=  0 force(s,n)=  (0.0302158259478-0j)
s=  1 force(s,n)=  (0.0221826808049-0j)
actual force: n=  69 MOL[i].f[n]=  -0.035312652726
all forces: n= 

s=  0 force(s,n)=  (-0.035312652726-0j)
s=  1 force(s,n)=  (-0.0352319484854-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00362686178573
all forces: n= 

s=  0 force(s,n)=  (-0.00362686178573-0j)
s=  1 force(s,n)=  (-0.00396215440877-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00201025152748
all forces: n= 

s=  0 force(s,n)=  (-0.00201025152748-0j)
s=  1 force(s,n)=  (-0.001583060197-0j)
actual force: n=  72 MOL[i].f[n]=  0.0205420408968
all forces: n= 

s=  0 force(s,n)=  (0.0205420408968-0j)
s=  1 force(s,n)=  (0.0196458060425-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0150607203387
all forces: n= 

s=  0 force(s,n)=  (-0.0150607203387-0j)
s=  1 force(s,n)=  (-0.0125550894952-0j)
actual force: n=  74 MOL[i].f[n]=  0.00870266598894
all forces: n= 

s=  0 force(s,n)=  (0.00870266598894-0j)
s=  1 force(s,n)=  (0.00819772007508-0j)
actual force: n=  75 MOL[i].f[n]=  0.0233889872884
all forces: n= 

s=  0 force(s,n)=  (0.0233889872884-0j)
s=  1 force(s,n)=  (0.0237333792262-0j)
actual force: n=  76 MOL[i].f[n]=  0.00833648599074
all forces: n= 

s=  0 force(s,n)=  (0.00833648599074-0j)
s=  1 force(s,n)=  (0.00355516742077-0j)
actual force: n=  77 MOL[i].f[n]=  0.0153068943351
all forces: n= 

s=  0 force(s,n)=  (0.0153068943351-0j)
s=  1 force(s,n)=  (0.0125419533052-0j)
half  4.74136971267 11.4766937715 -0.0592496948037 -113.561968763
end  4.74136971267 10.8841968234 -0.0592496948037 0.212523355052
Hopping probability matrix = 

     0.49479569     0.50520431
     0.15444486     0.84555514
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.74136971267 10.8841968234 -0.0592496948037
n= 0 D(0,1,n)=  2.49818417512
n= 1 D(0,1,n)=  6.8073144815
n= 2 D(0,1,n)=  -2.42427223076
n= 3 D(0,1,n)=  3.41047221515
n= 4 D(0,1,n)=  0.295753445108
n= 5 D(0,1,n)=  -1.85022637374
n= 6 D(0,1,n)=  2.01003420197
n= 7 D(0,1,n)=  1.80612944308
n= 8 D(0,1,n)=  -5.31347358305
n= 9 D(0,1,n)=  3.79662597452
n= 10 D(0,1,n)=  -3.29005396162
n= 11 D(0,1,n)=  10.1588362379
n= 12 D(0,1,n)=  -4.66840412202
n= 13 D(0,1,n)=  8.07813001489
n= 14 D(0,1,n)=  -3.1854617189
n= 15 D(0,1,n)=  -2.41732195668
n= 16 D(0,1,n)=  -9.19971415741
n= 17 D(0,1,n)=  -2.63269116529
n= 18 D(0,1,n)=  -1.41579117196
n= 19 D(0,1,n)=  -2.74958262821
n= 20 D(0,1,n)=  -0.478132029578
n= 21 D(0,1,n)=  -0.706763352838
n= 22 D(0,1,n)=  -0.108569087748
n= 23 D(0,1,n)=  0.757503589636
n= 24 D(0,1,n)=  0.190041071566
n= 25 D(0,1,n)=  -0.24596807477
n= 26 D(0,1,n)=  -0.192833325427
n= 27 D(0,1,n)=  -0.427325619813
n= 28 D(0,1,n)=  0.536640583801
n= 29 D(0,1,n)=  0.37819333637
n= 30 D(0,1,n)=  -0.0511644574211
n= 31 D(0,1,n)=  -0.895122485632
n= 32 D(0,1,n)=  -0.495681332741
n= 33 D(0,1,n)=  -3.39749573609
n= 34 D(0,1,n)=  4.64013389593
n= 35 D(0,1,n)=  6.33797649984
n= 36 D(0,1,n)=  2.25152294442
n= 37 D(0,1,n)=  -1.3444984667
n= 38 D(0,1,n)=  -0.592093786537
n= 39 D(0,1,n)=  -8.40151062482
n= 40 D(0,1,n)=  -3.51667241932
n= 41 D(0,1,n)=  1.06139509053
n= 42 D(0,1,n)=  -0.0997443179472
n= 43 D(0,1,n)=  -0.441327804927
n= 44 D(0,1,n)=  -0.0510870310332
n= 45 D(0,1,n)=  9.01422292981
n= 46 D(0,1,n)=  -1.64197520694
n= 47 D(0,1,n)=  2.77256391123
n= 48 D(0,1,n)=  -3.60729941433
n= 49 D(0,1,n)=  -3.97901810511
n= 50 D(0,1,n)=  -3.08845220783
n= 51 D(0,1,n)=  -2.07946529069
n= 52 D(0,1,n)=  7.85032089801
n= 53 D(0,1,n)=  -3.25358601048
n= 54 D(0,1,n)=  0.839236874916
n= 55 D(0,1,n)=  6.86731127237
n= 56 D(0,1,n)=  -3.58835959381
n= 57 D(0,1,n)=  0.146342404888
n= 58 D(0,1,n)=  1.76641673926
n= 59 D(0,1,n)=  0.549774049381
n= 60 D(0,1,n)=  2.79985585357
n= 61 D(0,1,n)=  -6.76069736929
n= 62 D(0,1,n)=  0.770575266448
n= 63 D(0,1,n)=  1.41392533832
n= 64 D(0,1,n)=  0.30106777614
n= 65 D(0,1,n)=  0.455903668801
n= 66 D(0,1,n)=  -7.2044008539
n= 67 D(0,1,n)=  -3.10587990751
n= 68 D(0,1,n)=  -0.124840445445
n= 69 D(0,1,n)=  6.42318398281
n= 70 D(0,1,n)=  -1.6606018141
n= 71 D(0,1,n)=  4.46547286004
n= 72 D(0,1,n)=  0.00674156444735
n= 73 D(0,1,n)=  -0.197899350901
n= 74 D(0,1,n)=  -0.0213539276572
n= 75 D(0,1,n)=  -0.323702613006
n= 76 D(0,1,n)=  0.188362290107
n= 77 D(0,1,n)=  -0.415649747953
v=  [-0.00042100417608065136, 0.00085974218469203872, -0.00052690852328013621, 0.0004700620039994917, -0.00013405909665155, -0.00030331341695716269, -0.00040567339598854751, -0.00049326854286069145, -0.00020405846629794653, -0.00019246956088062169, -0.00036823503884414959, 6.8888604276065238e-06, 0.00020124767209721208, 0.0004879118262532473, 0.00067552330096488163, 0.0010126491509718425, -0.0010785038518257603, 0.00014240327909418167, -0.0030221256623425021, 0.0016642170204421406, 0.00093591135788187267, -0.001241605419910837, -0.00072237806416834585, -0.0012867955665214884, -0.00024453100845370468, -0.00042800918107601261, 0.0041370047903819341, -0.0027091171815858918, 0.0022627033593301195, -0.00040395392553714153, -0.0011788040757677557, -0.00027416072620220277, -0.00041187800900240929, -0.00027684299196046306, 0.00026905140052080546, -0.00032819560002711972, -0.0022870560077223926, 0.00045687121049645612, -0.00080676476586000591, 0.00021814482777567407, -8.3164622637517098e-05, 4.9681386647053405e-05, 0.0011170396058675866, -0.0027221801770153857, 6.9472065814469856e-05, 0.00018250900358085149, -0.00087154273769128154, -0.00014431416685645369, 0.00014821138914630799, 0.00098905372431806336, 0.00029019436072811266, 6.9424556977073517e-05, 0.00040147176532510616, 0.00027452069285440438, -7.0546991744358428e-05, 2.0683900328093137e-05, -0.00069235941146067188, 0.00091503124213925208, 0.0011837617871807971, -0.0030719697336810182, 0.00017169879933676477, -0.00083794610446320014, -0.00016807947435877344, -0.0017220749804070417, 0.0034814133830657458, 0.0022057804187470076, -7.3743043224785122e-05, 0.00042964377001582384, 0.00090367819048398101, -0.00092371095361720712, -0.001697995468642347, -0.0014784851392760495, -0.00011857886075138178, -0.0016673529442090826, -0.00054482164661827392, -0.00078548348241604387, 0.0029706197027264121, 0.0014980272492735051]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999785
Pold_max = 1.9997568
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9997568
den_err = 1.9985956
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999849
Pold_max = 1.9999785
den_err = 1.9999324
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999991
Pold_max = 1.9999998
den_err = 1.9999388
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999882
Pold_max = 1.9999849
den_err = 1.9999334
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999991
den_err = 1.9999327
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999893
Pold_max = 1.9999882
den_err = 1.9999468
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999637
Pold_max = 1.9999997
den_err = 0.39999943
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9994731
Pold_max = 1.6001629
den_err = 0.31998265
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6270546
Pold_max = 1.5996031
den_err = 0.25589274
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5042565
Pold_max = 1.4848206
den_err = 0.15712894
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4727905
Pold_max = 1.4017106
den_err = 0.12709700
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4549267
Pold_max = 1.3371345
den_err = 0.10431202
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4433503
Pold_max = 1.3490433
den_err = 0.084537716
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4353961
Pold_max = 1.3702200
den_err = 0.068119423
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4297203
Pold_max = 1.3848460
den_err = 0.054723390
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4255450
Pold_max = 1.3949561
den_err = 0.043882860
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4223877
Pold_max = 1.4019089
den_err = 0.035147085
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4199371
Pold_max = 1.4066361
den_err = 0.028123276
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4179865
Pold_max = 1.4097864
den_err = 0.022483081
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4163965
Pold_max = 1.4118166
den_err = 0.017957328
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4150713
Pold_max = 1.4130506
den_err = 0.014327537
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4139442
Pold_max = 1.4137197
den_err = 0.011621898
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4129683
Pold_max = 1.4139901
den_err = 0.010054585
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4121103
Pold_max = 1.4139809
den_err = 0.0087080913
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4113461
Pold_max = 1.4137784
den_err = 0.0075528552
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4106583
Pold_max = 1.4134448
den_err = 0.0065621548
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4100338
Pold_max = 1.4130250
den_err = 0.0057123501
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4094631
Pold_max = 1.4125517
den_err = 0.0049828320
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4089388
Pold_max = 1.4120481
den_err = 0.0043558171
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4084551
Pold_max = 1.4115311
den_err = 0.0038160714
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4080076
Pold_max = 1.4110126
den_err = 0.0033506112
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4075927
Pold_max = 1.4105011
den_err = 0.0029484105
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4072073
Pold_max = 1.4100024
den_err = 0.0026001266
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4068488
Pold_max = 1.4095205
den_err = 0.0022978551
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4065152
Pold_max = 1.4090578
den_err = 0.0020349117
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4062046
Pold_max = 1.4086160
den_err = 0.0018056446
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4059151
Pold_max = 1.4081959
den_err = 0.0016052724
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4056454
Pold_max = 1.4077976
den_err = 0.0014297462
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4053941
Pold_max = 1.4074211
den_err = 0.0012756334
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4051598
Pold_max = 1.4070660
den_err = 0.0011400189
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4049414
Pold_max = 1.4067316
den_err = 0.0010204231
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4047380
Pold_max = 1.4064172
den_err = 0.00091473229
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4045483
Pold_max = 1.4061221
den_err = 0.00082114102
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4043716
Pold_max = 1.4058453
den_err = 0.00073810353
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4042069
Pold_max = 1.4055859
den_err = 0.00066429329
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4040535
Pold_max = 1.4053430
den_err = 0.00059856918
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4039105
Pold_max = 1.4051158
den_err = 0.00053994717
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4037774
Pold_max = 1.4049033
den_err = 0.00048757655
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4036533
Pold_max = 1.4047048
den_err = 0.00044072010
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4035377
Pold_max = 1.4045193
den_err = 0.00039873738
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4034301
Pold_max = 1.4043461
den_err = 0.00036107065
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4033298
Pold_max = 1.4041844
den_err = 0.00032723309
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4032364
Pold_max = 1.4040336
den_err = 0.00029679879
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4031494
Pold_max = 1.4038928
den_err = 0.00027009343
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4030683
Pold_max = 1.4037615
den_err = 0.00024783962
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4029929
Pold_max = 1.4036391
den_err = 0.00022749489
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4029225
Pold_max = 1.4035249
den_err = 0.00020888354
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4028570
Pold_max = 1.4034185
den_err = 0.00019184795
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4027960
Pold_max = 1.4033193
den_err = 0.00017624640
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4027392
Pold_max = 1.4032269
den_err = 0.00016195125
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4026862
Pold_max = 1.4031407
den_err = 0.00014884730
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4026369
Pold_max = 1.4030604
den_err = 0.00013683048
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4025909
Pold_max = 1.4029856
den_err = 0.00012580653
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4025481
Pold_max = 1.4029158
den_err = 0.00011569003
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4025082
Pold_max = 1.4028509
den_err = 0.00010640345
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4024710
Pold_max = 1.4027903
den_err = 9.7876327e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4024364
Pold_max = 1.4027339
den_err = 9.0044538e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4024041
Pold_max = 1.4026813
den_err = 8.2849699e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4023740
Pold_max = 1.4026323
den_err = 7.6238585e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4023459
Pold_max = 1.4025867
den_err = 7.0162634e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4023198
Pold_max = 1.4025441
den_err = 6.4577505e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4022954
Pold_max = 1.4025045
den_err = 5.9442685e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4022727
Pold_max = 1.4024675
den_err = 5.4721131e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4022515
Pold_max = 1.4024331
den_err = 5.0378954e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4022317
Pold_max = 1.4024010
den_err = 4.6385135e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4022133
Pold_max = 1.4023711
den_err = 4.2711265e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4021961
Pold_max = 1.4023432
den_err = 3.9578943e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4021801
Pold_max = 1.4023172
den_err = 3.6983512e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4021652
Pold_max = 1.4022930
den_err = 3.4556534e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4021512
Pold_max = 1.4022704
den_err = 3.2287349e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4021382
Pold_max = 1.4022494
den_err = 3.0165924e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4021261
Pold_max = 1.4022297
den_err = 2.8182834e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4021148
Pold_max = 1.4022114
den_err = 2.6329220e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4021042
Pold_max = 1.4021944
den_err = 2.4596769e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4020944
Pold_max = 1.4021785
den_err = 2.2977678e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4020852
Pold_max = 1.4021636
den_err = 2.1464629e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4020766
Pold_max = 1.4021498
den_err = 2.0050762e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4020686
Pold_max = 1.4021369
den_err = 1.8729648e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4020612
Pold_max = 1.4021248
den_err = 1.7495263e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4020542
Pold_max = 1.4021136
den_err = 1.6341966e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4020477
Pold_max = 1.4021031
den_err = 1.5264474e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.4020416
Pold_max = 1.4020933
den_err = 1.4257842e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.4020360
Pold_max = 1.4020842
den_err = 1.3317443e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.4020307
Pold_max = 1.4020757
den_err = 1.2438945e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.4020257
Pold_max = 1.4020677
den_err = 1.1618297e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.4020211
Pold_max = 1.4020603
den_err = 1.0851710e-05
Using constant lamb_min = 0.20000000
===============Iteration# 97 =====================
Pmax = 1.4020168
Pold_max = 1.4020534
den_err = 1.0135639e-05
Using constant lamb_min = 0.20000000
===============Iteration# 98 =====================
Pmax = 1.4020128
Pold_max = 1.4020469
den_err = 9.4667693e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.6830000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.30834
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3220000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -510.57239
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15700000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Nuclear-nuclear calculations, time = 3.3540000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.285
actual force: n=  0 MOL[i].f[n]=  -0.0169044907627
all forces: n= 

s=  0 force(s,n)=  (-0.0169044907627-0j)
s=  1 force(s,n)=  (-0.0146376366733-0j)
actual force: n=  1 MOL[i].f[n]=  0.0473454532513
all forces: n= 

s=  0 force(s,n)=  (0.0473454532513-0j)
s=  1 force(s,n)=  (0.042346262011-0j)
actual force: n=  2 MOL[i].f[n]=  0.068383538041
all forces: n= 

s=  0 force(s,n)=  (0.068383538041-0j)
s=  1 force(s,n)=  (0.0600193570752-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0807141377168
all forces: n= 

s=  0 force(s,n)=  (-0.0807141377168-0j)
s=  1 force(s,n)=  (-0.0800951053898-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0263449136077
all forces: n= 

s=  0 force(s,n)=  (-0.0263449136077-0j)
s=  1 force(s,n)=  (-0.0258564314325-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0510818038087
all forces: n= 

s=  0 force(s,n)=  (-0.0510818038087-0j)
s=  1 force(s,n)=  (-0.039494450566-0j)
actual force: n=  6 MOL[i].f[n]=  0.182614275475
all forces: n= 

s=  0 force(s,n)=  (0.182614275475-0j)
s=  1 force(s,n)=  (0.156959181579-0j)
actual force: n=  7 MOL[i].f[n]=  0.0204515726211
all forces: n= 

s=  0 force(s,n)=  (0.0204515726211-0j)
s=  1 force(s,n)=  (0.0081320928768-0j)
actual force: n=  8 MOL[i].f[n]=  -0.102031854089
all forces: n= 

s=  0 force(s,n)=  (-0.102031854089-0j)
s=  1 force(s,n)=  (-0.102577238081-0j)
actual force: n=  9 MOL[i].f[n]=  0.0036299900662
all forces: n= 

s=  0 force(s,n)=  (0.0036299900662-0j)
s=  1 force(s,n)=  (0.000843254816777-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0942925305708
all forces: n= 

s=  0 force(s,n)=  (-0.0942925305708-0j)
s=  1 force(s,n)=  (-0.0905394458099-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0637776980346
all forces: n= 

s=  0 force(s,n)=  (-0.0637776980346-0j)
s=  1 force(s,n)=  (-0.0618020998202-0j)
actual force: n=  12 MOL[i].f[n]=  -0.09207602441
all forces: n= 

s=  0 force(s,n)=  (-0.09207602441-0j)
s=  1 force(s,n)=  (-0.0951520091142-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0118066115682
all forces: n= 

s=  0 force(s,n)=  (-0.0118066115682-0j)
s=  1 force(s,n)=  (-0.0163081064291-0j)
actual force: n=  14 MOL[i].f[n]=  0.0959924320461
all forces: n= 

s=  0 force(s,n)=  (0.0959924320461-0j)
s=  1 force(s,n)=  (0.0908609980544-0j)
actual force: n=  15 MOL[i].f[n]=  0.0547976265132
all forces: n= 

s=  0 force(s,n)=  (0.0547976265132-0j)
s=  1 force(s,n)=  (0.0609059234534-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0289731243181
all forces: n= 

s=  0 force(s,n)=  (-0.0289731243181-0j)
s=  1 force(s,n)=  (-0.0228788668912-0j)
actual force: n=  17 MOL[i].f[n]=  -0.109004648009
all forces: n= 

s=  0 force(s,n)=  (-0.109004648009-0j)
s=  1 force(s,n)=  (-0.106163715798-0j)
actual force: n=  18 MOL[i].f[n]=  0.0152887080216
all forces: n= 

s=  0 force(s,n)=  (0.0152887080216-0j)
s=  1 force(s,n)=  (0.0142039362238-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0130142229036
all forces: n= 

s=  0 force(s,n)=  (-0.0130142229036-0j)
s=  1 force(s,n)=  (-0.0121796429612-0j)
actual force: n=  20 MOL[i].f[n]=  0.0136042227961
all forces: n= 

s=  0 force(s,n)=  (0.0136042227961-0j)
s=  1 force(s,n)=  (0.0132209888879-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00624089266032
all forces: n= 

s=  0 force(s,n)=  (-0.00624089266032-0j)
s=  1 force(s,n)=  (-0.00828312850251-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0296827447028
all forces: n= 

s=  0 force(s,n)=  (-0.0296827447028-0j)
s=  1 force(s,n)=  (-0.0297369973891-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0264755759909
all forces: n= 

s=  0 force(s,n)=  (-0.0264755759909-0j)
s=  1 force(s,n)=  (-0.0260211801207-0j)
actual force: n=  24 MOL[i].f[n]=  0.0780930100358
all forces: n= 

s=  0 force(s,n)=  (0.0780930100358-0j)
s=  1 force(s,n)=  (0.0793876607127-0j)
actual force: n=  25 MOL[i].f[n]=  0.0783865256711
all forces: n= 

s=  0 force(s,n)=  (0.0783865256711-0j)
s=  1 force(s,n)=  (0.0780804074256-0j)
actual force: n=  26 MOL[i].f[n]=  -0.026691637996
all forces: n= 

s=  0 force(s,n)=  (-0.026691637996-0j)
s=  1 force(s,n)=  (-0.0255013942139-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0135612963956
all forces: n= 

s=  0 force(s,n)=  (-0.0135612963956-0j)
s=  1 force(s,n)=  (-0.0132619818152-0j)
actual force: n=  28 MOL[i].f[n]=  0.0228476857565
all forces: n= 

s=  0 force(s,n)=  (0.0228476857565-0j)
s=  1 force(s,n)=  (0.0225670909411-0j)
actual force: n=  29 MOL[i].f[n]=  0.0377200119584
all forces: n= 

s=  0 force(s,n)=  (0.0377200119584-0j)
s=  1 force(s,n)=  (0.0379772797888-0j)
actual force: n=  30 MOL[i].f[n]=  -0.054638730234
all forces: n= 

s=  0 force(s,n)=  (-0.054638730234-0j)
s=  1 force(s,n)=  (-0.0545790625221-0j)
actual force: n=  31 MOL[i].f[n]=  0.0312006648451
all forces: n= 

s=  0 force(s,n)=  (0.0312006648451-0j)
s=  1 force(s,n)=  (0.0310651118411-0j)
actual force: n=  32 MOL[i].f[n]=  0.078756432472
all forces: n= 

s=  0 force(s,n)=  (0.078756432472-0j)
s=  1 force(s,n)=  (0.0786546451966-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0553574657017
all forces: n= 

s=  0 force(s,n)=  (-0.0553574657017-0j)
s=  1 force(s,n)=  (0.0369126421668-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0308505346642
all forces: n= 

s=  0 force(s,n)=  (-0.0308505346642-0j)
s=  1 force(s,n)=  (-0.0100077117857-0j)
actual force: n=  35 MOL[i].f[n]=  0.0550076710606
all forces: n= 

s=  0 force(s,n)=  (0.0550076710606-0j)
s=  1 force(s,n)=  (0.133475891186-0j)
actual force: n=  36 MOL[i].f[n]=  0.0160060465725
all forces: n= 

s=  0 force(s,n)=  (0.0160060465725-0j)
s=  1 force(s,n)=  (0.00113371287905-0j)
actual force: n=  37 MOL[i].f[n]=  -0.00703533801021
all forces: n= 

s=  0 force(s,n)=  (-0.00703533801021-0j)
s=  1 force(s,n)=  (-0.00911973736716-0j)
actual force: n=  38 MOL[i].f[n]=  0.0260491467171
all forces: n= 

s=  0 force(s,n)=  (0.0260491467171-0j)
s=  1 force(s,n)=  (0.0183883137522-0j)
actual force: n=  39 MOL[i].f[n]=  0.0255875231827
all forces: n= 

s=  0 force(s,n)=  (0.0255875231827-0j)
s=  1 force(s,n)=  (-0.120383997465-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0561208401042
all forces: n= 

s=  0 force(s,n)=  (-0.0561208401042-0j)
s=  1 force(s,n)=  (-0.0406053677909-0j)
actual force: n=  41 MOL[i].f[n]=  0.0250023891375
all forces: n= 

s=  0 force(s,n)=  (0.0250023891375-0j)
s=  1 force(s,n)=  (-0.0112331390836-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0561873413745
all forces: n= 

s=  0 force(s,n)=  (-0.0561873413745-0j)
s=  1 force(s,n)=  (-0.00924705980176-0j)
actual force: n=  43 MOL[i].f[n]=  0.0964327121065
all forces: n= 

s=  0 force(s,n)=  (0.0964327121065-0j)
s=  1 force(s,n)=  (0.0541510076164-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0206073749918
all forces: n= 

s=  0 force(s,n)=  (-0.0206073749918-0j)
s=  1 force(s,n)=  (-0.0173786798298-0j)
actual force: n=  45 MOL[i].f[n]=  -0.147942514667
all forces: n= 

s=  0 force(s,n)=  (-0.147942514667-0j)
s=  1 force(s,n)=  (-0.0610140078569-0j)
actual force: n=  46 MOL[i].f[n]=  -0.00258507564088
all forces: n= 

s=  0 force(s,n)=  (-0.00258507564088-0j)
s=  1 force(s,n)=  (0.0238854997948-0j)
actual force: n=  47 MOL[i].f[n]=  0.00499040489552
all forces: n= 

s=  0 force(s,n)=  (0.00499040489552-0j)
s=  1 force(s,n)=  (-0.0714953949804-0j)
actual force: n=  48 MOL[i].f[n]=  0.0566673264705
all forces: n= 

s=  0 force(s,n)=  (0.0566673264705-0j)
s=  1 force(s,n)=  (-0.0105791572679-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00155153940007
all forces: n= 

s=  0 force(s,n)=  (-0.00155153940007-0j)
s=  1 force(s,n)=  (0.00245065937725-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0383155899553
all forces: n= 

s=  0 force(s,n)=  (-0.0383155899553-0j)
s=  1 force(s,n)=  (-0.0273780153662-0j)
actual force: n=  51 MOL[i].f[n]=  0.108231014657
all forces: n= 

s=  0 force(s,n)=  (0.108231014657-0j)
s=  1 force(s,n)=  (0.0967831175695-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0212406779137
all forces: n= 

s=  0 force(s,n)=  (-0.0212406779137-0j)
s=  1 force(s,n)=  (-0.0311516796637-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0732445441934
all forces: n= 

s=  0 force(s,n)=  (-0.0732445441934-0j)
s=  1 force(s,n)=  (-0.00887358944185-0j)
actual force: n=  54 MOL[i].f[n]=  0.0818807615124
all forces: n= 

s=  0 force(s,n)=  (0.0818807615124-0j)
s=  1 force(s,n)=  (0.0859856870516-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0357699754773
all forces: n= 

s=  0 force(s,n)=  (-0.0357699754773-0j)
s=  1 force(s,n)=  (-0.0224692370566-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0224645511664
all forces: n= 

s=  0 force(s,n)=  (-0.0224645511664-0j)
s=  1 force(s,n)=  (-0.0598904408039-0j)
actual force: n=  57 MOL[i].f[n]=  0.044589200426
all forces: n= 

s=  0 force(s,n)=  (0.044589200426-0j)
s=  1 force(s,n)=  (0.0467941641995-0j)
actual force: n=  58 MOL[i].f[n]=  0.0194167625999
all forces: n= 

s=  0 force(s,n)=  (0.0194167625999-0j)
s=  1 force(s,n)=  (0.0140132740057-0j)
actual force: n=  59 MOL[i].f[n]=  0.0237872525428
all forces: n= 

s=  0 force(s,n)=  (0.0237872525428-0j)
s=  1 force(s,n)=  (0.0225191546811-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0554255442916
all forces: n= 

s=  0 force(s,n)=  (-0.0554255442916-0j)
s=  1 force(s,n)=  (0.00264773743025-0j)
actual force: n=  61 MOL[i].f[n]=  -0.00476462708206
all forces: n= 

s=  0 force(s,n)=  (-0.00476462708206-0j)
s=  1 force(s,n)=  (-0.000189523009594-0j)
actual force: n=  62 MOL[i].f[n]=  0.0843827118239
all forces: n= 

s=  0 force(s,n)=  (0.0843827118239-0j)
s=  1 force(s,n)=  (0.0730036577257-0j)
actual force: n=  63 MOL[i].f[n]=  -0.00920865570682
all forces: n= 

s=  0 force(s,n)=  (-0.00920865570682-0j)
s=  1 force(s,n)=  (-0.00832095564764-0j)
actual force: n=  64 MOL[i].f[n]=  0.0234101696253
all forces: n= 

s=  0 force(s,n)=  (0.0234101696253-0j)
s=  1 force(s,n)=  (0.0260041024359-0j)
actual force: n=  65 MOL[i].f[n]=  -0.012792594556
all forces: n= 

s=  0 force(s,n)=  (-0.012792594556-0j)
s=  1 force(s,n)=  (-0.0136055773532-0j)
actual force: n=  66 MOL[i].f[n]=  -0.112142327305
all forces: n= 

s=  0 force(s,n)=  (-0.112142327305-0j)
s=  1 force(s,n)=  (-0.138106429164-0j)
actual force: n=  67 MOL[i].f[n]=  0.0328609260516
all forces: n= 

s=  0 force(s,n)=  (0.0328609260516-0j)
s=  1 force(s,n)=  (0.0138784517334-0j)
actual force: n=  68 MOL[i].f[n]=  0.00319932109813
all forces: n= 

s=  0 force(s,n)=  (0.00319932109813-0j)
s=  1 force(s,n)=  (0.0136592554068-0j)
actual force: n=  69 MOL[i].f[n]=  -0.019516184094
all forces: n= 

s=  0 force(s,n)=  (-0.019516184094-0j)
s=  1 force(s,n)=  (-0.0198369873301-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00264552883982
all forces: n= 

s=  0 force(s,n)=  (-0.00264552883982-0j)
s=  1 force(s,n)=  (-0.00211374593467-0j)
actual force: n=  71 MOL[i].f[n]=  0.00374402953685
all forces: n= 

s=  0 force(s,n)=  (0.00374402953685-0j)
s=  1 force(s,n)=  (0.0039824967181-0j)
actual force: n=  72 MOL[i].f[n]=  0.0227657986883
all forces: n= 

s=  0 force(s,n)=  (0.0227657986883-0j)
s=  1 force(s,n)=  (0.0224111231656-0j)
actual force: n=  73 MOL[i].f[n]=  -0.012927709507
all forces: n= 

s=  0 force(s,n)=  (-0.012927709507-0j)
s=  1 force(s,n)=  (-0.00818884144522-0j)
actual force: n=  74 MOL[i].f[n]=  0.0170959873978
all forces: n= 

s=  0 force(s,n)=  (0.0170959873978-0j)
s=  1 force(s,n)=  (0.0178569542771-0j)
actual force: n=  75 MOL[i].f[n]=  0.0297643236986
all forces: n= 

s=  0 force(s,n)=  (0.0297643236986-0j)
s=  1 force(s,n)=  (0.0285293773014-0j)
actual force: n=  76 MOL[i].f[n]=  0.00725352178198
all forces: n= 

s=  0 force(s,n)=  (0.00725352178198-0j)
s=  1 force(s,n)=  (0.00477137490718-0j)
actual force: n=  77 MOL[i].f[n]=  0.00877232126706
all forces: n= 

s=  0 force(s,n)=  (0.00877232126706-0j)
s=  1 force(s,n)=  (0.00779592270855-0j)
half  4.75077095275 10.2916998754 -0.0807141377168 -113.561575485
end  4.75077095275 9.48455849821 -0.0807141377168 0.212272442469
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.75077095275 9.48455849821 -0.0807141377168
n= 0 D(0,1,n)=  11.7763824474
n= 1 D(0,1,n)=  -1.45901413774
n= 2 D(0,1,n)=  -27.2157541899
n= 3 D(0,1,n)=  -1.05728070138
n= 4 D(0,1,n)=  -3.00538050895
n= 5 D(0,1,n)=  9.91233689383
n= 6 D(0,1,n)=  1.58910141655
n= 7 D(0,1,n)=  -2.84184347785
n= 8 D(0,1,n)=  6.09840061623
n= 9 D(0,1,n)=  11.1988097435
n= 10 D(0,1,n)=  -7.39472404109
n= 11 D(0,1,n)=  35.7598242166
n= 12 D(0,1,n)=  -13.5788527454
n= 13 D(0,1,n)=  39.3406092839
n= 14 D(0,1,n)=  -20.8314569465
n= 15 D(0,1,n)=  -2.83533208754
n= 16 D(0,1,n)=  -4.16789750752
n= 17 D(0,1,n)=  5.18062163541
n= 18 D(0,1,n)=  -15.8008599773
n= 19 D(0,1,n)=  -16.089949309
n= 20 D(0,1,n)=  1.65739830692
n= 21 D(0,1,n)=  1.77343270839
n= 22 D(0,1,n)=  2.30933627066
n= 23 D(0,1,n)=  1.43572101824
n= 24 D(0,1,n)=  -0.31824894194
n= 25 D(0,1,n)=  0.0770906928273
n= 26 D(0,1,n)=  0.0145090786161
n= 27 D(0,1,n)=  0.750790052059
n= 28 D(0,1,n)=  -2.91628663496
n= 29 D(0,1,n)=  -2.50361119387
n= 30 D(0,1,n)=  0.114021927396
n= 31 D(0,1,n)=  -3.36511196918
n= 32 D(0,1,n)=  -1.22684496399
n= 33 D(0,1,n)=  0.107865166319
n= 34 D(0,1,n)=  17.0788603017
n= 35 D(0,1,n)=  8.5137589239
n= 36 D(0,1,n)=  13.7501327799
n= 37 D(0,1,n)=  -9.86731642628
n= 38 D(0,1,n)=  -1.61110403319
n= 39 D(0,1,n)=  -15.2160420134
n= 40 D(0,1,n)=  -15.8792885353
n= 41 D(0,1,n)=  -37.7069720096
n= 42 D(0,1,n)=  -0.618694762468
n= 43 D(0,1,n)=  -0.464991910399
n= 44 D(0,1,n)=  0.286411584621
n= 45 D(0,1,n)=  18.751207704
n= 46 D(0,1,n)=  -2.27057947224
n= 47 D(0,1,n)=  18.1649690244
n= 48 D(0,1,n)=  -32.4294589355
n= 49 D(0,1,n)=  -5.28654465359
n= 50 D(0,1,n)=  7.27074966453
n= 51 D(0,1,n)=  11.9047251457
n= 52 D(0,1,n)=  0.778332828785
n= 53 D(0,1,n)=  7.5361502829
n= 54 D(0,1,n)=  3.1810270598
n= 55 D(0,1,n)=  15.6270941611
n= 56 D(0,1,n)=  -38.4982495993
n= 57 D(0,1,n)=  18.728480705
n= 58 D(0,1,n)=  10.0595702953
n= 59 D(0,1,n)=  24.5483316325
n= 60 D(0,1,n)=  -6.65411117762
n= 61 D(0,1,n)=  -11.5335245328
n= 62 D(0,1,n)=  4.2168411721
n= 63 D(0,1,n)=  -1.36534665744
n= 64 D(0,1,n)=  0.299428236479
n= 65 D(0,1,n)=  -0.810027472671
n= 66 D(0,1,n)=  4.26205810359
n= 67 D(0,1,n)=  -1.50272026962
n= 68 D(0,1,n)=  9.47281586485
n= 69 D(0,1,n)=  -6.81310851643
n= 70 D(0,1,n)=  4.50655211893
n= 71 D(0,1,n)=  -11.382455563
n= 72 D(0,1,n)=  0.0755185485176
n= 73 D(0,1,n)=  -0.76447507732
n= 74 D(0,1,n)=  -0.113768260638
n= 75 D(0,1,n)=  -1.27621699184
n= 76 D(0,1,n)=  -1.2672257258
n= 77 D(0,1,n)=  1.83140431698
v=  [-0.00043644605429456174, 0.00090299120847825215, -0.00046444167461307358, 0.00039633142540579955, -0.0001581245922170162, -0.0003499755142918761, -0.00023885929661091347, -0.0004745864838662718, -0.00029726230703442107, -0.00018915364528712897, -0.00045436917881907856, -5.1370655321290672e-05, 0.00011713826144875655, 0.00047712674786697915, 0.00076321026331855647, 0.0010627055701156018, -0.00110497015971266, 4.2829945419853474e-05, -0.0028557071009753894, 0.0015225563745681554, 0.0010839941901947927, -0.0013095379343331965, -0.0010454766323328428, -0.0015749838988216326, 0.00060551638368785954, 0.00042523314746546997, 0.0038464646093843997, -0.002856732757292718, 0.0025114018751748756, 6.6308090255694443e-06, -0.0017735501372142634, 6.5460499468036022e-05, 0.00044539077864505077, -0.00032020509514630934, 0.00024488584217221383, -0.00028510749477691323, -0.0021128291705031104, 0.0003802911078001019, -0.00052321814338741608, 0.0002381878121582269, -0.00012712468527093068, 6.9266029186769115e-05, 0.00050543681344342086, -0.0016725039588022022, -0.00015484052455207639, 4.7366790412306976e-05, -0.00087390414708129007, -0.00013975554242246847, 0.00019997573782450741, 0.00098763642741179309, 0.00025519391723115428, 0.00016829119370488803, 0.00038206887610891101, 0.0002076134226415358, 4.2492718691699983e-06, -1.1991180677851924e-05, -0.00071288028180877753, 0.0014003875310361941, 0.0013951144857681319, -0.0028130439734762344, 0.00012106879119831407, -0.00084229848586106525, -9.099773450409147e-05, -0.0018223117847653667, 0.0037362345716774304, 0.0020665322115631969, -0.00017618257749888648, 0.00045966149874896437, 0.00090660069950588141, -0.0011361458615049295, -0.0017267922186983997, -0.0014377311391109036, 0.00012922830913691702, -0.0018080718862465231, -0.00035873073403998974, -0.00046149692168188401, 0.0030495747496862022, 0.0015935145254416447]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999776
Pold_max = 1.9997729
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9997729
den_err = 1.9986433
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999841
Pold_max = 1.9999776
den_err = 1.9999294
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999992
Pold_max = 1.9999998
den_err = 1.9999358
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999889
Pold_max = 1.9999841
den_err = 1.9999290
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999992
den_err = 1.9999245
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999892
Pold_max = 1.9999889
den_err = 1.9999477
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999655
Pold_max = 1.9999997
den_err = 0.39999943
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9994345
Pold_max = 1.6001610
den_err = 0.31998274
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6260617
Pold_max = 1.5897729
den_err = 0.25588535
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5104060
Pold_max = 1.4755024
den_err = 0.15708059
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4793487
Pold_max = 1.3932951
den_err = 0.12728808
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4617558
Pold_max = 1.3295552
den_err = 0.10455876
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4504006
Pold_max = 1.3513325
den_err = 0.084776691
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4426349
Pold_max = 1.3734172
den_err = 0.068331760
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4371218
Pold_max = 1.3888139
den_err = 0.054906904
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4330877
Pold_max = 1.3995781
den_err = 0.044040497
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4300535
Pold_max = 1.4070868
den_err = 0.035282863
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4277105
Pold_max = 1.4122870
den_err = 0.028240968
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4258544
Pold_max = 1.4158403
den_err = 0.022585874
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4243476
Pold_max = 1.4182143
den_err = 0.018047804
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4230960
Pold_max = 1.4197423
den_err = 0.014407761
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4220341
Pold_max = 1.4206634
den_err = 0.011759697
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4211162
Pold_max = 1.4211499
den_err = 0.010165610
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4203100
Pold_max = 1.4213267
den_err = 0.0087969167
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4195921
Pold_max = 1.4212846
den_err = 0.0076233225
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4189459
Pold_max = 1.4210897
den_err = 0.0066174735
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4183588
Pold_max = 1.4207902
den_err = 0.0057551939
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4178219
Pold_max = 1.4204213
den_err = 0.0050154243
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4173281
Pold_max = 1.4200088
den_err = 0.0043800048
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4168722
Pold_max = 1.4195714
den_err = 0.0038333878
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4164499
Pold_max = 1.4191228
den_err = 0.0033623291
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4160578
Pold_max = 1.4186727
den_err = 0.0029555857
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4156932
Pold_max = 1.4182281
den_err = 0.0026036356
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4153538
Pold_max = 1.4177940
den_err = 0.0022984245
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4150376
Pold_max = 1.4173739
den_err = 0.0020331442
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4147429
Pold_max = 1.4169699
den_err = 0.0018020394
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4144680
Pold_max = 1.4165834
den_err = 0.0016002426
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4142117
Pold_max = 1.4162153
den_err = 0.0014236331
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4139726
Pold_max = 1.4158658
den_err = 0.0012687182
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4137496
Pold_max = 1.4155350
den_err = 0.0011325331
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4135417
Pold_max = 1.4152225
den_err = 0.0010125561
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4133478
Pold_max = 1.4149280
den_err = 0.00090663880
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4131669
Pold_max = 1.4146507
den_err = 0.00081294638
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4129983
Pold_max = 1.4143901
den_err = 0.00072990872
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4128412
Pold_max = 1.4141455
den_err = 0.00065617892
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4126946
Pold_max = 1.4139160
den_err = 0.00059059887
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4125581
Pold_max = 1.4137011
den_err = 0.00053217036
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4124308
Pold_max = 1.4134998
den_err = 0.00048003092
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4123122
Pold_max = 1.4133114
den_err = 0.00043343359
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4122017
Pold_max = 1.4131353
den_err = 0.00039172982
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4120987
Pold_max = 1.4129707
den_err = 0.00035435526
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4120027
Pold_max = 1.4128169
den_err = 0.00032081763
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4119133
Pold_max = 1.4126732
den_err = 0.00029068659
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4118300
Pold_max = 1.4125391
den_err = 0.00026358508
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4117524
Pold_max = 1.4124140
den_err = 0.00023918206
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4116801
Pold_max = 1.4122972
den_err = 0.00021718627
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4116128
Pold_max = 1.4121882
den_err = 0.00019875333
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4115500
Pold_max = 1.4120866
den_err = 0.00018237842
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4114915
Pold_max = 1.4119919
den_err = 0.00016739768
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4114371
Pold_max = 1.4119035
den_err = 0.00015368561
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4113863
Pold_max = 1.4118211
den_err = 0.00014112907
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4113390
Pold_max = 1.4117443
den_err = 0.00012962590
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4112949
Pold_max = 1.4116727
den_err = 0.00011908372
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4112538
Pold_max = 1.4116059
den_err = 0.00010941886
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4112156
Pold_max = 1.4115437
den_err = 0.00010055547
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4111799
Pold_max = 1.4114858
den_err = 9.2424684e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4111466
Pold_max = 1.4114317
den_err = 8.4963929e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4111157
Pold_max = 1.4113814
den_err = 7.8116273e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4110868
Pold_max = 1.4113344
den_err = 7.1829879e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4110598
Pold_max = 1.4112907
den_err = 6.6057511e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4110347
Pold_max = 1.4112499
den_err = 6.0756084e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4110113
Pold_max = 1.4112119
den_err = 5.5886280e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4109895
Pold_max = 1.4111764
den_err = 5.1412190e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4109692
Pold_max = 1.4111434
den_err = 4.7643499e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4109502
Pold_max = 1.4111126
den_err = 4.4532356e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4109325
Pold_max = 1.4110840
den_err = 4.1621312e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4109160
Pold_max = 1.4110572
den_err = 3.8897970e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4109006
Pold_max = 1.4110323
den_err = 3.6350626e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4108863
Pold_max = 1.4110090
den_err = 3.3968242e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4108729
Pold_max = 1.4109873
den_err = 3.1740420e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4108604
Pold_max = 1.4109671
den_err = 2.9657375e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4108487
Pold_max = 1.4109483
den_err = 2.7709901e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4108379
Pold_max = 1.4109307
den_err = 2.5889348e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4108277
Pold_max = 1.4109143
den_err = 2.4187591e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4108183
Pold_max = 1.4108990
den_err = 2.2597004e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4108094
Pold_max = 1.4108848
den_err = 2.1110430e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4108012
Pold_max = 1.4108715
den_err = 1.9721159e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4107935
Pold_max = 1.4108591
den_err = 1.8422898e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4107863
Pold_max = 1.4108475
den_err = 1.7209752e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4107796
Pold_max = 1.4108367
den_err = 1.6076195e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4107734
Pold_max = 1.4108266
den_err = 1.5017055e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.4107675
Pold_max = 1.4108172
den_err = 1.4027487e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.4107621
Pold_max = 1.4108084
den_err = 1.3102956e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.4107570
Pold_max = 1.4108003
den_err = 1.2239217e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.4107522
Pold_max = 1.4107926
den_err = 1.1432299e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.4107478
Pold_max = 1.4107855
den_err = 1.0678485e-05
Using constant lamb_min = 0.20000000
===============Iteration# 97 =====================
Pmax = 1.4107437
Pold_max = 1.4107788
den_err = 9.9742980e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9110000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7130000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.22217
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.2910000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -510.47093
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 3.3070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.238
actual force: n=  0 MOL[i].f[n]=  -0.0239110885431
all forces: n= 

s=  0 force(s,n)=  (-0.0239110885431-0j)
s=  1 force(s,n)=  (-0.0275099580947-0j)
actual force: n=  1 MOL[i].f[n]=  0.0157468999753
all forces: n= 

s=  0 force(s,n)=  (0.0157468999753-0j)
s=  1 force(s,n)=  (0.0134936477403-0j)
actual force: n=  2 MOL[i].f[n]=  0.0581178971214
all forces: n= 

s=  0 force(s,n)=  (0.0581178971214-0j)
s=  1 force(s,n)=  (0.0597450353885-0j)
actual force: n=  3 MOL[i].f[n]=  -0.10016876182
all forces: n= 

s=  0 force(s,n)=  (-0.10016876182-0j)
s=  1 force(s,n)=  (-0.0970491606514-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0445670300769
all forces: n= 

s=  0 force(s,n)=  (-0.0445670300769-0j)
s=  1 force(s,n)=  (-0.0461693260337-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0598635476754
all forces: n= 

s=  0 force(s,n)=  (-0.0598635476754-0j)
s=  1 force(s,n)=  (-0.0593416521374-0j)
actual force: n=  6 MOL[i].f[n]=  0.188292918193
all forces: n= 

s=  0 force(s,n)=  (0.188292918193-0j)
s=  1 force(s,n)=  (0.164210772422-0j)
actual force: n=  7 MOL[i].f[n]=  0.0272159169098
all forces: n= 

s=  0 force(s,n)=  (0.0272159169098-0j)
s=  1 force(s,n)=  (0.0174703705284-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0964242407542
all forces: n= 

s=  0 force(s,n)=  (-0.0964242407542-0j)
s=  1 force(s,n)=  (-0.0921436872668-0j)
actual force: n=  9 MOL[i].f[n]=  0.00173109134683
all forces: n= 

s=  0 force(s,n)=  (0.00173109134683-0j)
s=  1 force(s,n)=  (0.00356164718912-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0864822706938
all forces: n= 

s=  0 force(s,n)=  (-0.0864822706938-0j)
s=  1 force(s,n)=  (-0.0850835587909-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0473635839134
all forces: n= 

s=  0 force(s,n)=  (-0.0473635839134-0j)
s=  1 force(s,n)=  (-0.0528182383286-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0911865312363
all forces: n= 

s=  0 force(s,n)=  (-0.0911865312363-0j)
s=  1 force(s,n)=  (-0.0934062167183-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0126734146828
all forces: n= 

s=  0 force(s,n)=  (-0.0126734146828-0j)
s=  1 force(s,n)=  (-0.0124968217209-0j)
actual force: n=  14 MOL[i].f[n]=  0.0907502985458
all forces: n= 

s=  0 force(s,n)=  (0.0907502985458-0j)
s=  1 force(s,n)=  (0.0914676570067-0j)
actual force: n=  15 MOL[i].f[n]=  0.040013965356
all forces: n= 

s=  0 force(s,n)=  (0.040013965356-0j)
s=  1 force(s,n)=  (0.0416456306184-0j)
actual force: n=  16 MOL[i].f[n]=  -0.00495364772128
all forces: n= 

s=  0 force(s,n)=  (-0.00495364772128-0j)
s=  1 force(s,n)=  (-0.00414740845-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0833338352591
all forces: n= 

s=  0 force(s,n)=  (-0.0833338352591-0j)
s=  1 force(s,n)=  (-0.0835213247624-0j)
actual force: n=  18 MOL[i].f[n]=  0.0284204600696
all forces: n= 

s=  0 force(s,n)=  (0.0284204600696-0j)
s=  1 force(s,n)=  (0.0274379069258-0j)
actual force: n=  19 MOL[i].f[n]=  0.000474184523403
all forces: n= 

s=  0 force(s,n)=  (0.000474184523403-0j)
s=  1 force(s,n)=  (0.000868552374365-0j)
actual force: n=  20 MOL[i].f[n]=  0.00681522204498
all forces: n= 

s=  0 force(s,n)=  (0.00681522204498-0j)
s=  1 force(s,n)=  (0.00697696610866-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00147298858471
all forces: n= 

s=  0 force(s,n)=  (-0.00147298858471-0j)
s=  1 force(s,n)=  (-0.00340790774213-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0121271528137
all forces: n= 

s=  0 force(s,n)=  (-0.0121271528137-0j)
s=  1 force(s,n)=  (-0.0127881782913-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0110463319957
all forces: n= 

s=  0 force(s,n)=  (-0.0110463319957-0j)
s=  1 force(s,n)=  (-0.0103090295253-0j)
actual force: n=  24 MOL[i].f[n]=  0.0732347241812
all forces: n= 

s=  0 force(s,n)=  (0.0732347241812-0j)
s=  1 force(s,n)=  (0.0748055370062-0j)
actual force: n=  25 MOL[i].f[n]=  0.0728302622326
all forces: n= 

s=  0 force(s,n)=  (0.0728302622326-0j)
s=  1 force(s,n)=  (0.0727048207562-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0346028562977
all forces: n= 

s=  0 force(s,n)=  (-0.0346028562977-0j)
s=  1 force(s,n)=  (-0.0335985405246-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0104036838568
all forces: n= 

s=  0 force(s,n)=  (-0.0104036838568-0j)
s=  1 force(s,n)=  (-0.010207437622-0j)
actual force: n=  28 MOL[i].f[n]=  0.0150056812482
all forces: n= 

s=  0 force(s,n)=  (0.0150056812482-0j)
s=  1 force(s,n)=  (0.0149931890041-0j)
actual force: n=  29 MOL[i].f[n]=  0.0319542678836
all forces: n= 

s=  0 force(s,n)=  (0.0319542678836-0j)
s=  1 force(s,n)=  (0.0321111231397-0j)
actual force: n=  30 MOL[i].f[n]=  -0.03844210891
all forces: n= 

s=  0 force(s,n)=  (-0.03844210891-0j)
s=  1 force(s,n)=  (-0.0384393188426-0j)
actual force: n=  31 MOL[i].f[n]=  0.0264920227139
all forces: n= 

s=  0 force(s,n)=  (0.0264920227139-0j)
s=  1 force(s,n)=  (0.0262158781041-0j)
actual force: n=  32 MOL[i].f[n]=  0.0636155169364
all forces: n= 

s=  0 force(s,n)=  (0.0636155169364-0j)
s=  1 force(s,n)=  (0.0638754206872-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0532942225315
all forces: n= 

s=  0 force(s,n)=  (-0.0532942225315-0j)
s=  1 force(s,n)=  (0.0420139933085-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0220263397743
all forces: n= 

s=  0 force(s,n)=  (-0.0220263397743-0j)
s=  1 force(s,n)=  (-0.00229409713057-0j)
actual force: n=  35 MOL[i].f[n]=  0.0663775995395
all forces: n= 

s=  0 force(s,n)=  (0.0663775995395-0j)
s=  1 force(s,n)=  (0.14785533344-0j)
actual force: n=  36 MOL[i].f[n]=  0.0279738045991
all forces: n= 

s=  0 force(s,n)=  (0.0279738045991-0j)
s=  1 force(s,n)=  (0.00952471382285-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0224712127976
all forces: n= 

s=  0 force(s,n)=  (-0.0224712127976-0j)
s=  1 force(s,n)=  (-0.0211975309912-0j)
actual force: n=  38 MOL[i].f[n]=  0.0273520483935
all forces: n= 

s=  0 force(s,n)=  (0.0273520483935-0j)
s=  1 force(s,n)=  (0.0184833981597-0j)
actual force: n=  39 MOL[i].f[n]=  0.0221503844485
all forces: n= 

s=  0 force(s,n)=  (0.0221503844485-0j)
s=  1 force(s,n)=  (-0.130945518077-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0643115257233
all forces: n= 

s=  0 force(s,n)=  (-0.0643115257233-0j)
s=  1 force(s,n)=  (-0.0403949988341-0j)
actual force: n=  41 MOL[i].f[n]=  0.00930060782063
all forces: n= 

s=  0 force(s,n)=  (0.00930060782063-0j)
s=  1 force(s,n)=  (-0.0276358926153-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0632945700055
all forces: n= 

s=  0 force(s,n)=  (-0.0632945700055-0j)
s=  1 force(s,n)=  (-0.00947893850377-0j)
actual force: n=  43 MOL[i].f[n]=  0.110371918092
all forces: n= 

s=  0 force(s,n)=  (0.110371918092-0j)
s=  1 force(s,n)=  (0.0565947339136-0j)
actual force: n=  44 MOL[i].f[n]=  -0.020738244555
all forces: n= 

s=  0 force(s,n)=  (-0.020738244555-0j)
s=  1 force(s,n)=  (-0.0160219324209-0j)
actual force: n=  45 MOL[i].f[n]=  -0.140374682633
all forces: n= 

s=  0 force(s,n)=  (-0.140374682633-0j)
s=  1 force(s,n)=  (-0.0561223443205-0j)
actual force: n=  46 MOL[i].f[n]=  0.0052358738121
all forces: n= 

s=  0 force(s,n)=  (0.0052358738121-0j)
s=  1 force(s,n)=  (0.0304272602493-0j)
actual force: n=  47 MOL[i].f[n]=  0.0167402524889
all forces: n= 

s=  0 force(s,n)=  (0.0167402524889-0j)
s=  1 force(s,n)=  (-0.0688257801402-0j)
actual force: n=  48 MOL[i].f[n]=  0.0510767604181
all forces: n= 

s=  0 force(s,n)=  (0.0510767604181-0j)
s=  1 force(s,n)=  (-0.0151082828856-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0118918138132
all forces: n= 

s=  0 force(s,n)=  (-0.0118918138132-0j)
s=  1 force(s,n)=  (-0.00702700935884-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0668891144197
all forces: n= 

s=  0 force(s,n)=  (-0.0668891144197-0j)
s=  1 force(s,n)=  (-0.0542723304063-0j)
actual force: n=  51 MOL[i].f[n]=  0.0889698823863
all forces: n= 

s=  0 force(s,n)=  (0.0889698823863-0j)
s=  1 force(s,n)=  (0.0790013277567-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0181282452494
all forces: n= 

s=  0 force(s,n)=  (-0.0181282452494-0j)
s=  1 force(s,n)=  (-0.0255578399035-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0925826470973
all forces: n= 

s=  0 force(s,n)=  (-0.0925826470973-0j)
s=  1 force(s,n)=  (-0.022652350764-0j)
actual force: n=  54 MOL[i].f[n]=  0.0673569210064
all forces: n= 

s=  0 force(s,n)=  (0.0673569210064-0j)
s=  1 force(s,n)=  (0.0720031392878-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0388998289097
all forces: n= 

s=  0 force(s,n)=  (-0.0388998289097-0j)
s=  1 force(s,n)=  (-0.0257438091134-0j)
actual force: n=  56 MOL[i].f[n]=  0.00347343393883
all forces: n= 

s=  0 force(s,n)=  (0.00347343393883-0j)
s=  1 force(s,n)=  (-0.0401028635195-0j)
actual force: n=  57 MOL[i].f[n]=  0.0514927140479
all forces: n= 

s=  0 force(s,n)=  (0.0514927140479-0j)
s=  1 force(s,n)=  (0.0538010620993-0j)
actual force: n=  58 MOL[i].f[n]=  0.022390663615
all forces: n= 

s=  0 force(s,n)=  (0.022390663615-0j)
s=  1 force(s,n)=  (0.0175921382721-0j)
actual force: n=  59 MOL[i].f[n]=  0.0474573508136
all forces: n= 

s=  0 force(s,n)=  (0.0474573508136-0j)
s=  1 force(s,n)=  (0.0456529088828-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0653273465736
all forces: n= 

s=  0 force(s,n)=  (-0.0653273465736-0j)
s=  1 force(s,n)=  (-0.00897457768022-0j)
actual force: n=  61 MOL[i].f[n]=  -0.00366447389359
all forces: n= 

s=  0 force(s,n)=  (-0.00366447389359-0j)
s=  1 force(s,n)=  (-0.000251651682014-0j)
actual force: n=  62 MOL[i].f[n]=  0.0834535540373
all forces: n= 

s=  0 force(s,n)=  (0.0834535540373-0j)
s=  1 force(s,n)=  (0.0709880122919-0j)
actual force: n=  63 MOL[i].f[n]=  0.0144498346057
all forces: n= 

s=  0 force(s,n)=  (0.0144498346057-0j)
s=  1 force(s,n)=  (0.0152988333681-0j)
actual force: n=  64 MOL[i].f[n]=  0.0167336523042
all forces: n= 

s=  0 force(s,n)=  (0.0167336523042-0j)
s=  1 force(s,n)=  (0.01945676236-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00800241884691
all forces: n= 

s=  0 force(s,n)=  (-0.00800241884691-0j)
s=  1 force(s,n)=  (-0.00867568879576-0j)
actual force: n=  66 MOL[i].f[n]=  -0.124792770283
all forces: n= 

s=  0 force(s,n)=  (-0.124792770283-0j)
s=  1 force(s,n)=  (-0.148156229673-0j)
actual force: n=  67 MOL[i].f[n]=  0.0364777220466
all forces: n= 

s=  0 force(s,n)=  (0.0364777220466-0j)
s=  1 force(s,n)=  (0.0171641733062-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0220022202913
all forces: n= 

s=  0 force(s,n)=  (-0.0220022202913-0j)
s=  1 force(s,n)=  (-0.00521921884829-0j)
actual force: n=  69 MOL[i].f[n]=  -0.000413859164997
all forces: n= 

s=  0 force(s,n)=  (-0.000413859164997-0j)
s=  1 force(s,n)=  (-0.000676578626365-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00121870679904
all forces: n= 

s=  0 force(s,n)=  (-0.00121870679904-0j)
s=  1 force(s,n)=  (-0.000835488361972-0j)
actual force: n=  71 MOL[i].f[n]=  0.0103927359653
all forces: n= 

s=  0 force(s,n)=  (0.0103927359653-0j)
s=  1 force(s,n)=  (0.0106169480877-0j)
actual force: n=  72 MOL[i].f[n]=  0.0243018067509
all forces: n= 

s=  0 force(s,n)=  (0.0243018067509-0j)
s=  1 force(s,n)=  (0.0239741009435-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0110490590596
all forces: n= 

s=  0 force(s,n)=  (-0.0110490590596-0j)
s=  1 force(s,n)=  (-0.00705008242376-0j)
actual force: n=  74 MOL[i].f[n]=  0.0233942709272
all forces: n= 

s=  0 force(s,n)=  (0.0233942709272-0j)
s=  1 force(s,n)=  (0.0241790047197-0j)
actual force: n=  75 MOL[i].f[n]=  0.0336173467331
all forces: n= 

s=  0 force(s,n)=  (0.0336173467331-0j)
s=  1 force(s,n)=  (0.0322038046896-0j)
actual force: n=  76 MOL[i].f[n]=  0.005489924535
all forces: n= 

s=  0 force(s,n)=  (0.005489924535-0j)
s=  1 force(s,n)=  (0.00405627447751-0j)
actual force: n=  77 MOL[i].f[n]=  0.00365398464898
all forces: n= 

s=  0 force(s,n)=  (0.00365398464898-0j)
s=  1 force(s,n)=  (0.00318672214284-0j)
half  4.75869758126 8.67741712105 -0.10016876182 -113.563732078
end  4.75869758126 7.67572950284 -0.10016876182 0.214455117972
Hopping probability matrix = 

     0.60206802     0.39793198
     0.21553714     0.78446286
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.75869758126 7.67572950284 -0.10016876182
n= 0 D(0,1,n)=  -4.32699600418
n= 1 D(0,1,n)=  -7.89818633995
n= 2 D(0,1,n)=  -5.59064293053
n= 3 D(0,1,n)=  1.13975269618
n= 4 D(0,1,n)=  0.0537829173741
n= 5 D(0,1,n)=  3.30841166007
n= 6 D(0,1,n)=  2.41193490398
n= 7 D(0,1,n)=  -0.276622530667
n= 8 D(0,1,n)=  -2.14765540501
n= 9 D(0,1,n)=  10.0155438857
n= 10 D(0,1,n)=  0.0951546851423
n= 11 D(0,1,n)=  -4.8483815346
n= 12 D(0,1,n)=  -5.50392087462
n= 13 D(0,1,n)=  8.56638182982
n= 14 D(0,1,n)=  7.92622678867
n= 15 D(0,1,n)=  -6.96307345467
n= 16 D(0,1,n)=  -2.56740178266
n= 17 D(0,1,n)=  1.39251604532
n= 18 D(0,1,n)=  3.25951249255
n= 19 D(0,1,n)=  3.23012224585
n= 20 D(0,1,n)=  0.422173155999
n= 21 D(0,1,n)=  -0.0351979918321
n= 22 D(0,1,n)=  -0.989629657109
n= 23 D(0,1,n)=  -0.360927767419
n= 24 D(0,1,n)=  0.630554642865
n= 25 D(0,1,n)=  -0.399529004848
n= 26 D(0,1,n)=  -0.406712611091
n= 27 D(0,1,n)=  0.0773583307654
n= 28 D(0,1,n)=  -0.458038415203
n= 29 D(0,1,n)=  -0.444569935962
n= 30 D(0,1,n)=  0.407015674913
n= 31 D(0,1,n)=  0.72398454196
n= 32 D(0,1,n)=  -0.241395716699
n= 33 D(0,1,n)=  -6.59290252136
n= 34 D(0,1,n)=  -0.797021520891
n= 35 D(0,1,n)=  10.1633136145
n= 36 D(0,1,n)=  1.50170679351
n= 37 D(0,1,n)=  -3.47235553885
n= 38 D(0,1,n)=  0.638600769862
n= 39 D(0,1,n)=  4.59842976231
n= 40 D(0,1,n)=  7.02377503656
n= 41 D(0,1,n)=  -5.77155247033
n= 42 D(0,1,n)=  -0.195292510932
n= 43 D(0,1,n)=  -0.475792467863
n= 44 D(0,1,n)=  -0.0885123685448
n= 45 D(0,1,n)=  -11.5355013393
n= 46 D(0,1,n)=  -3.50241060331
n= 47 D(0,1,n)=  0.95881257576
n= 48 D(0,1,n)=  -0.793640850928
n= 49 D(0,1,n)=  -4.75485683075
n= 50 D(0,1,n)=  -2.54858228382
n= 51 D(0,1,n)=  1.50903029531
n= 52 D(0,1,n)=  -1.47278189507
n= 53 D(0,1,n)=  -1.06893347599
n= 54 D(0,1,n)=  9.94867139199
n= 55 D(0,1,n)=  1.07268794418
n= 56 D(0,1,n)=  6.98411088852
n= 57 D(0,1,n)=  6.29158904821
n= 58 D(0,1,n)=  2.93650373043
n= 59 D(0,1,n)=  -1.52203829881
n= 60 D(0,1,n)=  -2.78074278672
n= 61 D(0,1,n)=  1.68814962762
n= 62 D(0,1,n)=  -4.2454014285
n= 63 D(0,1,n)=  -0.759596973232
n= 64 D(0,1,n)=  -0.0520902497799
n= 65 D(0,1,n)=  0.230016788396
n= 66 D(0,1,n)=  3.42717145165
n= 67 D(0,1,n)=  1.74257906319
n= 68 D(0,1,n)=  -2.90500672513
n= 69 D(0,1,n)=  -5.4814572339
n= 70 D(0,1,n)=  -0.391905745312
n= 71 D(0,1,n)=  -0.419843383603
n= 72 D(0,1,n)=  -0.016982669938
n= 73 D(0,1,n)=  0.229748677621
n= 74 D(0,1,n)=  0.243735590239
n= 75 D(0,1,n)=  -0.232966158361
n= 76 D(0,1,n)=  0.145752282522
n= 77 D(0,1,n)=  0.342238458685
v=  [-0.00045828830452434292, 0.00091737565312548187, -0.00041135226174652764, 0.00030482947822579133, -0.00019883558792014948, -0.00040465954030807132, -6.6857882779377905e-05, -0.00044972534605970481, -0.00038534371708695564, -0.00018757233165099196, -0.00053336881923808047, -9.463624106616881e-05, 3.3841383129874841e-05, 0.00046554986401796156, 0.00084610865272848122, 0.0010992574419559518, -0.0011094952072814128, -3.329366890467535e-05, -0.0025463485815055043, 0.0015277179033314563, 0.001158178316578689, -0.0013255715089708813, -0.0011774814637338558, -0.0016952239267236898, 0.0014026810246190219, 0.0012179951943041799, 0.0034698103128859661, -0.0029699775192388888, 0.0026747396720719009, 0.00035445505180661785, -0.0021919949431239015, 0.00035382785539618772, 0.0011378497355565296, -0.00036195103758292311, 0.00022763237137126416, -0.00023311320125252521, -0.0018083325243014004, 0.00013569052411048228, -0.00022548935311617592, 0.00025553844849765306, -0.00017750060077033192, 7.6551296149352619e-05, -0.00018352861566742223, -0.00047109859490476812, -0.00038057763845613458, -8.0862375669469476e-05, -0.00086912129222425905, -0.00012446369223705802, 0.00024663322813347111, 0.00097677351866023434, 0.0001940921914703805, 0.00024956321235387012, 0.00036550912525314398, 0.000123041223379778, 6.5778328594261833e-05, -4.7525313530422819e-05, -0.00070970737677303396, 0.0019608890057604394, 0.0016388382864712487, -0.0022964676847848898, 6.1393705802959521e-05, -0.00084564590166775263, -1.4764759725096452e-05, -0.0016650244140031592, 0.0039183814436658214, 0.0019794253723144591, -0.00029017801147792949, 0.00049298309058349167, 0.00088650215818075143, -0.0011406507448966504, -0.0017400579198902308, -0.0013246055456617326, 0.00039375502469671681, -0.0019283415984134035, -0.0001040826037711525, -9.5569959613094993e-05, 0.0031093329281952214, 0.0016332883812626075]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999763
Pold_max = 1.9997846
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9997846
den_err = 1.9986443
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999829
Pold_max = 1.9999763
den_err = 1.9999239
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999993
Pold_max = 1.9999998
den_err = 1.9999305
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999894
Pold_max = 1.9999829
den_err = 1.9999289
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999993
den_err = 1.9999192
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999891
Pold_max = 1.9999894
den_err = 1.9999424
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999673
Pold_max = 1.9999997
den_err = 0.39999943
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9993817
Pold_max = 1.6001616
den_err = 0.31998166
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6198079
Pold_max = 1.5810221
den_err = 0.25587438
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5118923
Pold_max = 1.4674651
den_err = 0.15709897
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4815696
Pold_max = 1.3861756
den_err = 0.12720006
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4643297
Pold_max = 1.3232290
den_err = 0.10438999
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4532141
Pold_max = 1.3513409
den_err = 0.084605354
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4456383
Pold_max = 1.3739387
den_err = 0.068176653
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4402872
Pold_max = 1.3897938
den_err = 0.054773394
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4363965
Pold_max = 1.4009627
den_err = 0.043929280
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4334918
Pold_max = 1.4088276
den_err = 0.035192693
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4312670
Pold_max = 1.4143414
den_err = 0.028169784
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4295194
Pold_max = 1.4181715
den_err = 0.022531344
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4281127
Pold_max = 1.4207906
den_err = 0.018007604
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4269536
Pold_max = 1.4225363
den_err = 0.014379715
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4259774
Pold_max = 1.4236516
den_err = 0.011916486
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4251391
Pold_max = 1.4243120
den_err = 0.010297328
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4244067
Pold_max = 1.4246451
den_err = 0.0089072701
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4237576
Pold_max = 1.4247439
den_err = 0.0077155189
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4231753
Pold_max = 1.4246765
den_err = 0.0066942699
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4226478
Pold_max = 1.4244927
den_err = 0.0058189485
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4221665
Pold_max = 1.4242292
den_err = 0.0050681476
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4217245
Pold_max = 1.4239129
den_err = 0.0044234074
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4213169
Pold_max = 1.4235636
den_err = 0.0038689233
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4209398
Pold_max = 1.4231958
den_err = 0.0033912313
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4205900
Pold_max = 1.4228200
den_err = 0.0029789019
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4202649
Pold_max = 1.4224440
den_err = 0.0026222540
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4199624
Pold_max = 1.4220732
den_err = 0.0023130986
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4196808
Pold_max = 1.4217115
den_err = 0.0020445131
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4194184
Pold_max = 1.4213617
den_err = 0.0018106449
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4191739
Pold_max = 1.4210255
den_err = 0.0016065443
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4189460
Pold_max = 1.4207041
den_err = 0.0014280206
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4187336
Pold_max = 1.4203981
den_err = 0.0012715217
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4185356
Pold_max = 1.4201077
den_err = 0.0011340321
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4183510
Pold_max = 1.4198328
den_err = 0.0010129874
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4181790
Pold_max = 1.4195734
den_err = 0.00090620251
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4180188
Pold_max = 1.4193289
den_err = 0.00081181156
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4178696
Pold_max = 1.4190989
den_err = 0.00072821794
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4177305
Pold_max = 1.4188829
den_err = 0.00065405222
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4176011
Pold_max = 1.4186802
den_err = 0.00058813709
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4174805
Pold_max = 1.4184903
den_err = 0.00052945799
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4173682
Pold_max = 1.4183124
den_err = 0.00047713854
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4172637
Pold_max = 1.4181461
den_err = 0.00043041990
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4171665
Pold_max = 1.4179905
den_err = 0.00038864348
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4170759
Pold_max = 1.4178451
den_err = 0.00035123634
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4169917
Pold_max = 1.4177094
den_err = 0.00031769894
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4169133
Pold_max = 1.4175827
den_err = 0.00028759474
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4168403
Pold_max = 1.4174645
den_err = 0.00026054147
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4167724
Pold_max = 1.4173543
den_err = 0.00023620367
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4167092
Pold_max = 1.4172515
den_err = 0.00021428634
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4166504
Pold_max = 1.4171557
den_err = 0.00019452960
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4165957
Pold_max = 1.4170664
den_err = 0.00017670407
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4165448
Pold_max = 1.4169832
den_err = 0.00016060691
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4164975
Pold_max = 1.4169057
den_err = 0.00014629287
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4164534
Pold_max = 1.4168335
den_err = 0.00013421678
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4164124
Pold_max = 1.4167663
den_err = 0.00012316482
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4163742
Pold_max = 1.4167037
den_err = 0.00011304620
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4163387
Pold_max = 1.4166455
den_err = 0.00010377876
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4163057
Pold_max = 1.4165912
den_err = 9.5288094e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4162749
Pold_max = 1.4165407
den_err = 8.7506719e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4162463
Pold_max = 1.4164937
den_err = 8.0373373e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4162197
Pold_max = 1.4164500
den_err = 7.3832383e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4161949
Pold_max = 1.4164092
den_err = 6.7833112e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4161718
Pold_max = 1.4163713
den_err = 6.2329462e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4161503
Pold_max = 1.4163360
den_err = 5.7279436e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4161303
Pold_max = 1.4163032
den_err = 5.2644746e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4161117
Pold_max = 1.4162726
den_err = 4.8390462e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4160944
Pold_max = 1.4162442
den_err = 4.4484700e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4160782
Pold_max = 1.4162177
den_err = 4.0898337e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4160632
Pold_max = 1.4161930
den_err = 3.7604763e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4160492
Pold_max = 1.4161701
den_err = 3.5095851e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4160362
Pold_max = 1.4161487
den_err = 3.2756545e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4160240
Pold_max = 1.4161288
den_err = 3.0571366e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4160127
Pold_max = 1.4161103
den_err = 2.8530428e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4160022
Pold_max = 1.4160930
den_err = 2.6624436e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4159924
Pold_max = 1.4160770
den_err = 2.4844660e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4159833
Pold_max = 1.4160620
den_err = 2.3182906e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4159747
Pold_max = 1.4160481
den_err = 2.1631487e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4159668
Pold_max = 1.4160351
den_err = 2.0183194e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4159594
Pold_max = 1.4160230
den_err = 1.8831275e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4159525
Pold_max = 1.4160118
den_err = 1.7569403e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4159461
Pold_max = 1.4160013
den_err = 1.6391654e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4159401
Pold_max = 1.4159916
den_err = 1.5292482e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4159346
Pold_max = 1.4159825
den_err = 1.4266700e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4159294
Pold_max = 1.4159740
den_err = 1.3309454e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.4159245
Pold_max = 1.4159661
den_err = 1.2416205e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.4159200
Pold_max = 1.4159588
den_err = 1.1582708e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.4159158
Pold_max = 1.4159519
den_err = 1.0804996e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.4159119
Pold_max = 1.4159455
den_err = 1.0079361e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.4159082
Pold_max = 1.4159396
den_err = 9.4023375e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9730000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7590000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.26690
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3080000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -510.51774
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.347
actual force: n=  0 MOL[i].f[n]=  -0.0278887439832
all forces: n= 

s=  0 force(s,n)=  (-0.0278887439832-0j)
s=  1 force(s,n)=  (-0.0321023965609-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0169202413055
all forces: n= 

s=  0 force(s,n)=  (-0.0169202413055-0j)
s=  1 force(s,n)=  (-0.0193314584244-0j)
actual force: n=  2 MOL[i].f[n]=  0.0441453693958
all forces: n= 

s=  0 force(s,n)=  (0.0441453693958-0j)
s=  1 force(s,n)=  (0.0465000928187-0j)
actual force: n=  3 MOL[i].f[n]=  -0.116872566931
all forces: n= 

s=  0 force(s,n)=  (-0.116872566931-0j)
s=  1 force(s,n)=  (-0.112861138819-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0631689568948
all forces: n= 

s=  0 force(s,n)=  (-0.0631689568948-0j)
s=  1 force(s,n)=  (-0.0650453193977-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0690655086894
all forces: n= 

s=  0 force(s,n)=  (-0.0690655086894-0j)
s=  1 force(s,n)=  (-0.0690475391034-0j)
actual force: n=  6 MOL[i].f[n]=  0.186175101468
all forces: n= 

s=  0 force(s,n)=  (0.186175101468-0j)
s=  1 force(s,n)=  (0.160203397413-0j)
actual force: n=  7 MOL[i].f[n]=  0.0325987781017
all forces: n= 

s=  0 force(s,n)=  (0.0325987781017-0j)
s=  1 force(s,n)=  (0.0231926567226-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0864092059089
all forces: n= 

s=  0 force(s,n)=  (-0.0864092059089-0j)
s=  1 force(s,n)=  (-0.0808565526159-0j)
actual force: n=  9 MOL[i].f[n]=  0.00569077193122
all forces: n= 

s=  0 force(s,n)=  (0.00569077193122-0j)
s=  1 force(s,n)=  (0.00799730321051-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0714445496036
all forces: n= 

s=  0 force(s,n)=  (-0.0714445496036-0j)
s=  1 force(s,n)=  (-0.0700925406641-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0313358567443
all forces: n= 

s=  0 force(s,n)=  (-0.0313358567443-0j)
s=  1 force(s,n)=  (-0.0378167454376-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0858661303079
all forces: n= 

s=  0 force(s,n)=  (-0.0858661303079-0j)
s=  1 force(s,n)=  (-0.088234779254-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0105545481778
all forces: n= 

s=  0 force(s,n)=  (-0.0105545481778-0j)
s=  1 force(s,n)=  (-0.0100487449341-0j)
actual force: n=  14 MOL[i].f[n]=  0.0860634319839
all forces: n= 

s=  0 force(s,n)=  (0.0860634319839-0j)
s=  1 force(s,n)=  (0.0869823900885-0j)
actual force: n=  15 MOL[i].f[n]=  0.0157746788486
all forces: n= 

s=  0 force(s,n)=  (0.0157746788486-0j)
s=  1 force(s,n)=  (0.0173153887772-0j)
actual force: n=  16 MOL[i].f[n]=  0.0219265923215
all forces: n= 

s=  0 force(s,n)=  (0.0219265923215-0j)
s=  1 force(s,n)=  (0.0224281888169-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0454267312964
all forces: n= 

s=  0 force(s,n)=  (-0.0454267312964-0j)
s=  1 force(s,n)=  (-0.0457959823427-0j)
actual force: n=  18 MOL[i].f[n]=  0.0392795703916
all forces: n= 

s=  0 force(s,n)=  (0.0392795703916-0j)
s=  1 force(s,n)=  (0.0381059724087-0j)
actual force: n=  19 MOL[i].f[n]=  0.0124657213956
all forces: n= 

s=  0 force(s,n)=  (0.0124657213956-0j)
s=  1 force(s,n)=  (0.0129231164273-0j)
actual force: n=  20 MOL[i].f[n]=  0.000876935055117
all forces: n= 

s=  0 force(s,n)=  (0.000876935055117-0j)
s=  1 force(s,n)=  (0.00106698406089-0j)
actual force: n=  21 MOL[i].f[n]=  0.00309174768817
all forces: n= 

s=  0 force(s,n)=  (0.00309174768817-0j)
s=  1 force(s,n)=  (0.000993383874208-0j)
actual force: n=  22 MOL[i].f[n]=  0.00805643636868
all forces: n= 

s=  0 force(s,n)=  (0.00805643636868-0j)
s=  1 force(s,n)=  (0.00723415126103-0j)
actual force: n=  23 MOL[i].f[n]=  0.00669741310309
all forces: n= 

s=  0 force(s,n)=  (0.00669741310309-0j)
s=  1 force(s,n)=  (0.00754634985533-0j)
actual force: n=  24 MOL[i].f[n]=  0.06012924663
all forces: n= 

s=  0 force(s,n)=  (0.06012924663-0j)
s=  1 force(s,n)=  (0.061999575327-0j)
actual force: n=  25 MOL[i].f[n]=  0.0600030314039
all forces: n= 

s=  0 force(s,n)=  (0.0600030314039-0j)
s=  1 force(s,n)=  (0.0597805679843-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0400633918074
all forces: n= 

s=  0 force(s,n)=  (-0.0400633918074-0j)
s=  1 force(s,n)=  (-0.0389032903651-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00782205454208
all forces: n= 

s=  0 force(s,n)=  (-0.00782205454208-0j)
s=  1 force(s,n)=  (-0.00761353913225-0j)
actual force: n=  28 MOL[i].f[n]=  0.00532277192142
all forces: n= 

s=  0 force(s,n)=  (0.00532277192142-0j)
s=  1 force(s,n)=  (0.00531545147062-0j)
actual force: n=  29 MOL[i].f[n]=  0.023509523042
all forces: n= 

s=  0 force(s,n)=  (0.023509523042-0j)
s=  1 force(s,n)=  (0.0236944594231-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0144147083272
all forces: n= 

s=  0 force(s,n)=  (-0.0144147083272-0j)
s=  1 force(s,n)=  (-0.014384977886-0j)
actual force: n=  31 MOL[i].f[n]=  0.0197594654437
all forces: n= 

s=  0 force(s,n)=  (0.0197594654437-0j)
s=  1 force(s,n)=  (0.0194136467687-0j)
actual force: n=  32 MOL[i].f[n]=  0.0371622474863
all forces: n= 

s=  0 force(s,n)=  (0.0371622474863-0j)
s=  1 force(s,n)=  (0.0374512221168-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0439574953222
all forces: n= 

s=  0 force(s,n)=  (-0.0439574953222-0j)
s=  1 force(s,n)=  (0.053078919508-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0181905794353
all forces: n= 

s=  0 force(s,n)=  (-0.0181905794353-0j)
s=  1 force(s,n)=  (0.00104500923275-0j)
actual force: n=  35 MOL[i].f[n]=  0.0726410736527
all forces: n= 

s=  0 force(s,n)=  (0.0726410736527-0j)
s=  1 force(s,n)=  (0.153094188667-0j)
actual force: n=  36 MOL[i].f[n]=  0.0364551271221
all forces: n= 

s=  0 force(s,n)=  (0.0364551271221-0j)
s=  1 force(s,n)=  (0.0174463999058-0j)
actual force: n=  37 MOL[i].f[n]=  -0.032024146266
all forces: n= 

s=  0 force(s,n)=  (-0.032024146266-0j)
s=  1 force(s,n)=  (-0.0305264679726-0j)
actual force: n=  38 MOL[i].f[n]=  0.0279240335825
all forces: n= 

s=  0 force(s,n)=  (0.0279240335825-0j)
s=  1 force(s,n)=  (0.0190439330915-0j)
actual force: n=  39 MOL[i].f[n]=  0.0115132744298
all forces: n= 

s=  0 force(s,n)=  (0.0115132744298-0j)
s=  1 force(s,n)=  (-0.139493184404-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0609326949331
all forces: n= 

s=  0 force(s,n)=  (-0.0609326949331-0j)
s=  1 force(s,n)=  (-0.0369857078953-0j)
actual force: n=  41 MOL[i].f[n]=  -0.00468807134279
all forces: n= 

s=  0 force(s,n)=  (-0.00468807134279-0j)
s=  1 force(s,n)=  (-0.0426779892322-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0632686082206
all forces: n= 

s=  0 force(s,n)=  (-0.0632686082206-0j)
s=  1 force(s,n)=  (-0.0103371130589-0j)
actual force: n=  43 MOL[i].f[n]=  0.111373601773
all forces: n= 

s=  0 force(s,n)=  (0.111373601773-0j)
s=  1 force(s,n)=  (0.0583987878158-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0203312212011
all forces: n= 

s=  0 force(s,n)=  (-0.0203312212011-0j)
s=  1 force(s,n)=  (-0.0158050589327-0j)
actual force: n=  45 MOL[i].f[n]=  -0.128968310412
all forces: n= 

s=  0 force(s,n)=  (-0.128968310412-0j)
s=  1 force(s,n)=  (-0.050481400408-0j)
actual force: n=  46 MOL[i].f[n]=  0.0132338814062
all forces: n= 

s=  0 force(s,n)=  (0.0132338814062-0j)
s=  1 force(s,n)=  (0.0352908167747-0j)
actual force: n=  47 MOL[i].f[n]=  0.0270444778323
all forces: n= 

s=  0 force(s,n)=  (0.0270444778323-0j)
s=  1 force(s,n)=  (-0.0610171673168-0j)
actual force: n=  48 MOL[i].f[n]=  0.0478264232639
all forces: n= 

s=  0 force(s,n)=  (0.0478264232639-0j)
s=  1 force(s,n)=  (-0.0152155435951-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0202320071716
all forces: n= 

s=  0 force(s,n)=  (-0.0202320071716-0j)
s=  1 force(s,n)=  (-0.0145502389-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0876856205882
all forces: n= 

s=  0 force(s,n)=  (-0.0876856205882-0j)
s=  1 force(s,n)=  (-0.073951008041-0j)
actual force: n=  51 MOL[i].f[n]=  0.0655580783654
all forces: n= 

s=  0 force(s,n)=  (0.0655580783654-0j)
s=  1 force(s,n)=  (0.0571338966011-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0160819885072
all forces: n= 

s=  0 force(s,n)=  (-0.0160819885072-0j)
s=  1 force(s,n)=  (-0.0211647065523-0j)
actual force: n=  53 MOL[i].f[n]=  -0.106864766944
all forces: n= 

s=  0 force(s,n)=  (-0.106864766944-0j)
s=  1 force(s,n)=  (-0.0346892132669-0j)
actual force: n=  54 MOL[i].f[n]=  0.0514583830679
all forces: n= 

s=  0 force(s,n)=  (0.0514583830679-0j)
s=  1 force(s,n)=  (0.056160723282-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0416257753173
all forces: n= 

s=  0 force(s,n)=  (-0.0416257753173-0j)
s=  1 force(s,n)=  (-0.0285231801718-0j)
actual force: n=  56 MOL[i].f[n]=  0.0269680643788
all forces: n= 

s=  0 force(s,n)=  (0.0269680643788-0j)
s=  1 force(s,n)=  (-0.0208916825965-0j)
actual force: n=  57 MOL[i].f[n]=  0.0533804892497
all forces: n= 

s=  0 force(s,n)=  (0.0533804892497-0j)
s=  1 force(s,n)=  (0.055884717387-0j)
actual force: n=  58 MOL[i].f[n]=  0.0235538840842
all forces: n= 

s=  0 force(s,n)=  (0.0235538840842-0j)
s=  1 force(s,n)=  (0.0193730570621-0j)
actual force: n=  59 MOL[i].f[n]=  0.0629479053479
all forces: n= 

s=  0 force(s,n)=  (0.0629479053479-0j)
s=  1 force(s,n)=  (0.0606843301535-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0717774011014
all forces: n= 

s=  0 force(s,n)=  (-0.0717774011014-0j)
s=  1 force(s,n)=  (-0.0180616573012-0j)
actual force: n=  61 MOL[i].f[n]=  -0.00258727104486
all forces: n= 

s=  0 force(s,n)=  (-0.00258727104486-0j)
s=  1 force(s,n)=  (-0.000354652741649-0j)
actual force: n=  62 MOL[i].f[n]=  0.0803512959609
all forces: n= 

s=  0 force(s,n)=  (0.0803512959609-0j)
s=  1 force(s,n)=  (0.0676746689626-0j)
actual force: n=  63 MOL[i].f[n]=  0.0372028234594
all forces: n= 

s=  0 force(s,n)=  (0.0372028234594-0j)
s=  1 force(s,n)=  (0.0379534524953-0j)
actual force: n=  64 MOL[i].f[n]=  0.0112851062732
all forces: n= 

s=  0 force(s,n)=  (0.0112851062732-0j)
s=  1 force(s,n)=  (0.0142042270816-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00256383527122
all forces: n= 

s=  0 force(s,n)=  (-0.00256383527122-0j)
s=  1 force(s,n)=  (-0.00319557231523-0j)
actual force: n=  66 MOL[i].f[n]=  -0.13030578203
all forces: n= 

s=  0 force(s,n)=  (-0.13030578203-0j)
s=  1 force(s,n)=  (-0.151155496467-0j)
actual force: n=  67 MOL[i].f[n]=  0.0398090566079
all forces: n= 

s=  0 force(s,n)=  (0.0398090566079-0j)
s=  1 force(s,n)=  (0.0207053085901-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0452158980564
all forces: n= 

s=  0 force(s,n)=  (-0.0452158980564-0j)
s=  1 force(s,n)=  (-0.0233107689182-0j)
actual force: n=  69 MOL[i].f[n]=  0.0182663044469
all forces: n= 

s=  0 force(s,n)=  (0.0182663044469-0j)
s=  1 force(s,n)=  (0.0180723181101-0j)
actual force: n=  70 MOL[i].f[n]=  0.00076858660843
all forces: n= 

s=  0 force(s,n)=  (0.00076858660843-0j)
s=  1 force(s,n)=  (0.000874879935602-0j)
actual force: n=  71 MOL[i].f[n]=  0.0166822057063
all forces: n= 

s=  0 force(s,n)=  (0.0166822057063-0j)
s=  1 force(s,n)=  (0.0168614937824-0j)
actual force: n=  72 MOL[i].f[n]=  0.0249192352998
all forces: n= 

s=  0 force(s,n)=  (0.0249192352998-0j)
s=  1 force(s,n)=  (0.0246236165322-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00957737928647
all forces: n= 

s=  0 force(s,n)=  (-0.00957737928647-0j)
s=  1 force(s,n)=  (-0.00617281911944-0j)
actual force: n=  74 MOL[i].f[n]=  0.0262159081838
all forces: n= 

s=  0 force(s,n)=  (0.0262159081838-0j)
s=  1 force(s,n)=  (0.0270320612745-0j)
actual force: n=  75 MOL[i].f[n]=  0.0344205455153
all forces: n= 

s=  0 force(s,n)=  (0.0344205455153-0j)
s=  1 force(s,n)=  (0.0329721620542-0j)
actual force: n=  76 MOL[i].f[n]=  0.00318322423384
all forces: n= 

s=  0 force(s,n)=  (0.00318322423384-0j)
s=  1 force(s,n)=  (0.00261597082941-0j)
actual force: n=  77 MOL[i].f[n]=  0.00042022313884
all forces: n= 

s=  0 force(s,n)=  (0.00042022313884-0j)
s=  1 force(s,n)=  (0.000326396190007-0j)
half  4.76479417083 6.67404188464 -0.116872566931 -113.568640433
end  4.76479417083 5.50531621533 -0.116872566931 0.219251912331
Hopping probability matrix = 

     0.92161803    0.078381969
    0.018360874     0.98163913
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.76479417083 5.50531621533 -0.116872566931
n= 0 D(0,1,n)=  1.29414470241
n= 1 D(0,1,n)=  -2.08016618217
n= 2 D(0,1,n)=  -4.19790924474
n= 3 D(0,1,n)=  0.52348762815
n= 4 D(0,1,n)=  -1.22592858736
n= 5 D(0,1,n)=  2.35342137699
n= 6 D(0,1,n)=  1.35245526901
n= 7 D(0,1,n)=  -2.04181687423
n= 8 D(0,1,n)=  -2.01025192603
n= 9 D(0,1,n)=  -2.61523452967
n= 10 D(0,1,n)=  1.48047004452
n= 11 D(0,1,n)=  4.53029339532
n= 12 D(0,1,n)=  4.63386260978
n= 13 D(0,1,n)=  5.61458059777
n= 14 D(0,1,n)=  -7.59302922156
n= 15 D(0,1,n)=  -2.09936530408
n= 16 D(0,1,n)=  -0.0561605039197
n= 17 D(0,1,n)=  7.3315158075
n= 18 D(0,1,n)=  -2.49454890403
n= 19 D(0,1,n)=  -2.17362468017
n= 20 D(0,1,n)=  0.0186428023991
n= 21 D(0,1,n)=  0.485609479773
n= 22 D(0,1,n)=  0.682338927229
n= 23 D(0,1,n)=  -0.466499210882
n= 24 D(0,1,n)=  -0.958283759652
n= 25 D(0,1,n)=  0.396971602017
n= 26 D(0,1,n)=  0.426596082728
n= 27 D(0,1,n)=  -0.13534918629
n= 28 D(0,1,n)=  -0.0211889817506
n= 29 D(0,1,n)=  0.196799996413
n= 30 D(0,1,n)=  0.0372791899862
n= 31 D(0,1,n)=  -0.245437940148
n= 32 D(0,1,n)=  -0.0424671790065
n= 33 D(0,1,n)=  0.468580522319
n= 34 D(0,1,n)=  -3.28067411142
n= 35 D(0,1,n)=  1.25972259653
n= 36 D(0,1,n)=  -0.528172989135
n= 37 D(0,1,n)=  -0.657908525504
n= 38 D(0,1,n)=  -0.892356497904
n= 39 D(0,1,n)=  7.36339467843
n= 40 D(0,1,n)=  5.34644963779
n= 41 D(0,1,n)=  -5.6595724473
n= 42 D(0,1,n)=  -0.652010274593
n= 43 D(0,1,n)=  -1.14713544738
n= 44 D(0,1,n)=  -0.130371143459
n= 45 D(0,1,n)=  -3.13329868252
n= 46 D(0,1,n)=  1.65055465668
n= 47 D(0,1,n)=  1.41255128017
n= 48 D(0,1,n)=  -4.54512702921
n= 49 D(0,1,n)=  -5.24681090613
n= 50 D(0,1,n)=  3.86395068093
n= 51 D(0,1,n)=  -1.18174986216
n= 52 D(0,1,n)=  1.06360811613
n= 53 D(0,1,n)=  -1.58387397084
n= 54 D(0,1,n)=  -3.19572933274
n= 55 D(0,1,n)=  -0.263918095636
n= 56 D(0,1,n)=  -3.99709414253
n= 57 D(0,1,n)=  0.199381364852
n= 58 D(0,1,n)=  3.89119033983
n= 59 D(0,1,n)=  2.03444312511
n= 60 D(0,1,n)=  -0.233487581603
n= 61 D(0,1,n)=  -0.0776195503365
n= 62 D(0,1,n)=  0.992735131508
n= 63 D(0,1,n)=  0.133834969386
n= 64 D(0,1,n)=  0.157040229709
n= 65 D(0,1,n)=  0.21913643946
n= 66 D(0,1,n)=  1.04662043673
n= 67 D(0,1,n)=  -2.20715346368
n= 68 D(0,1,n)=  0.0834978117353
n= 69 D(0,1,n)=  4.21163335499
n= 70 D(0,1,n)=  0.514731406374
n= 71 D(0,1,n)=  2.13629294082
n= 72 D(0,1,n)=  -0.0530657363719
n= 73 D(0,1,n)=  -0.153667451088
n= 74 D(0,1,n)=  -0.105178853939
n= 75 D(0,1,n)=  0.0751389662362
n= 76 D(0,1,n)=  0.0812757428594
n= 77 D(0,1,n)=  -0.180995629423
v=  [-0.00048376405497276882, 0.00090191938713922188, -0.00037102644374416581, 0.00019806897473399597, -0.00025653903210926362, -0.00046774935407036721, 0.00010320895234087068, -0.00041994708367745607, -0.00046427661444188128, -0.00018237393742907539, -0.00059863183422718708, -0.00012326085273697032, -4.459542668184131e-05, 0.00045590851783053956, 0.00092472569325486068, 0.001113667261989162, -0.001089465750433054, -7.4789982646640481e-05, -0.0021187879539862737, 0.0016634080753284168, 0.0011677238105523196, -0.0012919176383071409, -0.0010897866403174032, -0.0016223221581816993, 0.0020571917070199191, 0.0018711320159231358, 0.0030337177392924081, -0.0030551210815325286, 0.0027326783837272484, 0.00061035770869186004, -0.0023488999621051687, 0.00056891089628342188, 0.001542363168287534, -0.00039638342034807958, 0.00021338349323924127, -0.00017621266053357863, -0.0014115161418092458, -0.00021289434931727707, 7.8465532397477858e-05, 0.00026455692120960078, -0.00022522984147140403, 7.2879079028649217e-05, -0.00087221144909470306, 0.0007412101597114697, -0.00060188427720784664, -0.00019867207315147945, -0.00085703243442658734, -9.9759160233750521e-05, 0.00029032160738235249, 0.00095829202784494794, 0.00011399331755310671, 0.00030944906613491845, 0.00035081858464751972, 2.5422623702419384e-05, 0.00011278442274845882, -8.5549538100962243e-05, -0.00068507264676852622, 0.0025419390338886926, 0.0018952238161289458, -0.001611275722569407, -4.1733616633586872e-06, -0.00084800931651070745, 5.8634370954330412e-05, -0.0012600693092191854, 0.0040412205447985725, 0.0019515178619601045, -0.00040920945968435601, 0.00052934778281712568, 0.00084519843593777819, -0.00094182085663885957, -0.0017316918056652689, -0.0011430186731705822, 0.00066500248936779904, -0.0020325919824398233, 0.00018127922789695387, 0.00027909987239777164, 0.0031439825268895862, 0.0016378625369152676]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999747
Pold_max = 1.9997893
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9997893
den_err = 1.9985905
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999815
Pold_max = 1.9999747
den_err = 1.9999165
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999993
Pold_max = 1.9999998
den_err = 1.9999299
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999897
Pold_max = 1.9999815
den_err = 1.9999290
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999993
den_err = 1.9999181
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999891
Pold_max = 1.9999897
den_err = 1.9999357
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999691
Pold_max = 1.9999997
den_err = 0.39999941
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9993159
Pold_max = 1.6001638
den_err = 0.31998025
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6211617
Pold_max = 1.5738357
den_err = 0.25586068
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5074875
Pold_max = 1.4610605
den_err = 0.15715095
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4785714
Pold_max = 1.3807930
den_err = 0.12727708
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4619946
Pold_max = 1.3186674
den_err = 0.10417684
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4512818
Pold_max = 1.3505587
den_err = 0.084328364
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4439920
Pold_max = 1.3728459
den_err = 0.067906884
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4388657
Pold_max = 1.3885331
den_err = 0.054533806
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4351641
Pold_max = 1.3996249
den_err = 0.043725600
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4324259
Pold_max = 1.4074730
den_err = 0.035024148
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4303517
Pold_max = 1.4130112
den_err = 0.028033219
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4287431
Pold_max = 1.4168942
den_err = 0.022422901
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4274659
Pold_max = 1.4195857
den_err = 0.017923423
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4264283
Pold_max = 1.4214172
den_err = 0.014316216
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4255667
Pold_max = 1.4226269
den_err = 0.012051141
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4248366
Pold_max = 1.4233872
den_err = 0.010412501
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4242066
Pold_max = 1.4238231
den_err = 0.0090056217
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4236544
Pold_max = 1.4240258
den_err = 0.0077993618
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4231637
Pold_max = 1.4240620
den_err = 0.0067656112
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4227231
Pold_max = 1.4239805
den_err = 0.0058795265
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4223238
Pold_max = 1.4238171
den_err = 0.0051194660
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4219595
Pold_max = 1.4235983
den_err = 0.0044667656
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4216254
Pold_max = 1.4233434
den_err = 0.0039054433
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4213178
Pold_max = 1.4230666
den_err = 0.0034218818
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4210336
Pold_max = 1.4227784
den_err = 0.0030045187
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4207705
Pold_max = 1.4224863
den_err = 0.0026435579
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4205267
Pold_max = 1.4221957
den_err = 0.0023307112
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4203005
Pold_max = 1.4219107
den_err = 0.0020589702
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4200904
Pold_max = 1.4216339
den_err = 0.0018224085
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4198952
Pold_max = 1.4213672
den_err = 0.0016160122
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4197139
Pold_max = 1.4211118
den_err = 0.0014355356
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4195454
Pold_max = 1.4208685
den_err = 0.0012773788
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4193888
Pold_max = 1.4206376
den_err = 0.0011384854
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4192434
Pold_max = 1.4204191
den_err = 0.0010162553
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4191084
Pold_max = 1.4202131
den_err = 0.00090847278
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4189830
Pold_max = 1.4200191
den_err = 0.00081324560
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4188665
Pold_max = 1.4198370
den_err = 0.00072895429
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4187585
Pold_max = 1.4196662
den_err = 0.00065420969
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4186582
Pold_max = 1.4195063
den_err = 0.00058781748
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4185651
Pold_max = 1.4193567
den_err = 0.00052874842
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4184788
Pold_max = 1.4192170
den_err = 0.00047611344
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4183987
Pold_max = 1.4190866
den_err = 0.00042914277
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4183245
Pold_max = 1.4189651
den_err = 0.00038716837
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4182557
Pold_max = 1.4188518
den_err = 0.00034960916
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4181919
Pold_max = 1.4187463
den_err = 0.00031595858
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4181328
Pold_max = 1.4186482
den_err = 0.00028577405
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4180779
Pold_max = 1.4185569
den_err = 0.00025866808
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4180272
Pold_max = 1.4184721
den_err = 0.00023430072
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4179801
Pold_max = 1.4183933
den_err = 0.00021237311
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4179365
Pold_max = 1.4183200
den_err = 0.00019262206
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4178961
Pold_max = 1.4182521
den_err = 0.00017481534
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4178587
Pold_max = 1.4181889
den_err = 0.00015874767
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4178240
Pold_max = 1.4181304
den_err = 0.00014423731
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4177919
Pold_max = 1.4180760
den_err = 0.00013112310
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4177621
Pold_max = 1.4180256
den_err = 0.00011926190
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4177345
Pold_max = 1.4179789
den_err = 0.00010852641
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4177090
Pold_max = 1.4179355
den_err = 9.8803238e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4176854
Pold_max = 1.4178953
den_err = 9.0241149e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4176634
Pold_max = 1.4178581
den_err = 8.3171009e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4176431
Pold_max = 1.4178235
den_err = 7.7426462e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4176243
Pold_max = 1.4177915
den_err = 7.2073429e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4176069
Pold_max = 1.4177618
den_err = 6.7086006e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4175908
Pold_max = 1.4177343
den_err = 6.2439885e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4175758
Pold_max = 1.4177089
den_err = 5.8112266e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4175620
Pold_max = 1.4176852
den_err = 5.4081790e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4175492
Pold_max = 1.4176634
den_err = 5.0328455e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4175373
Pold_max = 1.4176431
den_err = 4.6833544e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4175263
Pold_max = 1.4176243
den_err = 4.3579551e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4175161
Pold_max = 1.4176069
den_err = 4.0550116e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4175066
Pold_max = 1.4175908
den_err = 3.7729949e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4174978
Pold_max = 1.4175758
den_err = 3.5104773e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4174897
Pold_max = 1.4175620
den_err = 3.2661257e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4174822
Pold_max = 1.4175492
den_err = 3.0386960e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4174752
Pold_max = 1.4175373
den_err = 2.8270276e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4174688
Pold_max = 1.4175263
den_err = 2.6300376e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4174628
Pold_max = 1.4175161
den_err = 2.4467163e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4174572
Pold_max = 1.4175066
den_err = 2.2761226e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4174521
Pold_max = 1.4174978
den_err = 2.1173787e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4174473
Pold_max = 1.4174897
den_err = 1.9696670e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4174429
Pold_max = 1.4174822
den_err = 1.8322253e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4174388
Pold_max = 1.4174752
den_err = 1.7043435e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4174350
Pold_max = 1.4174688
den_err = 1.5853604e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4174315
Pold_max = 1.4174628
den_err = 1.4746596e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4174282
Pold_max = 1.4174572
den_err = 1.3716674e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.4174252
Pold_max = 1.4174521
den_err = 1.2758493e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.4174224
Pold_max = 1.4174473
den_err = 1.1867077e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.4174198
Pold_max = 1.4174429
den_err = 1.1037792e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.4174174
Pold_max = 1.4174388
den_err = 1.0266324e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.4174152
Pold_max = 1.4174350
den_err = 9.5486559e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8330000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7130000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.42935
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3220000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -510.69084
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3080000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.176
actual force: n=  0 MOL[i].f[n]=  -0.0266813435664
all forces: n= 

s=  0 force(s,n)=  (-0.0266813435664-0j)
s=  1 force(s,n)=  (-0.0314036817778-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0461987201368
all forces: n= 

s=  0 force(s,n)=  (-0.0461987201368-0j)
s=  1 force(s,n)=  (-0.0488525223087-0j)
actual force: n=  2 MOL[i].f[n]=  0.0270157796859
all forces: n= 

s=  0 force(s,n)=  (0.0270157796859-0j)
s=  1 force(s,n)=  (0.0298557883208-0j)
actual force: n=  3 MOL[i].f[n]=  -0.129997593709
all forces: n= 

s=  0 force(s,n)=  (-0.129997593709-0j)
s=  1 force(s,n)=  (-0.125124588869-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0787852824597
all forces: n= 

s=  0 force(s,n)=  (-0.0787852824597-0j)
s=  1 force(s,n)=  (-0.0808972491769-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0757768339576
all forces: n= 

s=  0 force(s,n)=  (-0.0757768339576-0j)
s=  1 force(s,n)=  (-0.0758815794432-0j)
actual force: n=  6 MOL[i].f[n]=  0.176780755596
all forces: n= 

s=  0 force(s,n)=  (0.176780755596-0j)
s=  1 force(s,n)=  (0.148998112334-0j)
actual force: n=  7 MOL[i].f[n]=  0.0368427187004
all forces: n= 

s=  0 force(s,n)=  (0.0368427187004-0j)
s=  1 force(s,n)=  (0.0279524650609-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0722672771981
all forces: n= 

s=  0 force(s,n)=  (-0.0722672771981-0j)
s=  1 force(s,n)=  (-0.0658676450437-0j)
actual force: n=  9 MOL[i].f[n]=  0.0162150980963
all forces: n= 

s=  0 force(s,n)=  (0.0162150980963-0j)
s=  1 force(s,n)=  (0.0189428494827-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0491486928714
all forces: n= 

s=  0 force(s,n)=  (-0.0491486928714-0j)
s=  1 force(s,n)=  (-0.0478741619921-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0172357042185
all forces: n= 

s=  0 force(s,n)=  (-0.0172357042185-0j)
s=  1 force(s,n)=  (-0.0246215287634-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0760635857865
all forces: n= 

s=  0 force(s,n)=  (-0.0760635857865-0j)
s=  1 force(s,n)=  (-0.0786625741652-0j)
actual force: n=  13 MOL[i].f[n]=  -0.00666893703316
all forces: n= 

s=  0 force(s,n)=  (-0.00666893703316-0j)
s=  1 force(s,n)=  (-0.00595090454396-0j)
actual force: n=  14 MOL[i].f[n]=  0.0807728695364
all forces: n= 

s=  0 force(s,n)=  (0.0807728695364-0j)
s=  1 force(s,n)=  (0.0817320378516-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0172806641779
all forces: n= 

s=  0 force(s,n)=  (-0.0172806641779-0j)
s=  1 force(s,n)=  (-0.0156890777681-0j)
actual force: n=  16 MOL[i].f[n]=  0.0498928044919
all forces: n= 

s=  0 force(s,n)=  (0.0498928044919-0j)
s=  1 force(s,n)=  (0.0502185891783-0j)
actual force: n=  17 MOL[i].f[n]=  0.00354007063493
all forces: n= 

s=  0 force(s,n)=  (0.00354007063493-0j)
s=  1 force(s,n)=  (0.0030576758111-0j)
actual force: n=  18 MOL[i].f[n]=  0.0457937161542
all forces: n= 

s=  0 force(s,n)=  (0.0457937161542-0j)
s=  1 force(s,n)=  (0.0443923327407-0j)
actual force: n=  19 MOL[i].f[n]=  0.019798990592
all forces: n= 

s=  0 force(s,n)=  (0.019798990592-0j)
s=  1 force(s,n)=  (0.0203339410311-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00351057913371
all forces: n= 

s=  0 force(s,n)=  (-0.00351057913371-0j)
s=  1 force(s,n)=  (-0.00330536806068-0j)
actual force: n=  21 MOL[i].f[n]=  0.00675957078399
all forces: n= 

s=  0 force(s,n)=  (0.00675957078399-0j)
s=  1 force(s,n)=  (0.00448954358118-0j)
actual force: n=  22 MOL[i].f[n]=  0.0273185770761
all forces: n= 

s=  0 force(s,n)=  (0.0273185770761-0j)
s=  1 force(s,n)=  (0.0263446037785-0j)
actual force: n=  23 MOL[i].f[n]=  0.0235509406675
all forces: n= 

s=  0 force(s,n)=  (0.0235509406675-0j)
s=  1 force(s,n)=  (0.0244978226069-0j)
actual force: n=  24 MOL[i].f[n]=  0.0383086855121
all forces: n= 

s=  0 force(s,n)=  (0.0383086855121-0j)
s=  1 force(s,n)=  (0.0405214887216-0j)
actual force: n=  25 MOL[i].f[n]=  0.0396463723296
all forces: n= 

s=  0 force(s,n)=  (0.0396463723296-0j)
s=  1 force(s,n)=  (0.0393041934925-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0419175740358
all forces: n= 

s=  0 force(s,n)=  (-0.0419175740358-0j)
s=  1 force(s,n)=  (-0.0405460972549-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00584646902041
all forces: n= 

s=  0 force(s,n)=  (-0.00584646902041-0j)
s=  1 force(s,n)=  (-0.00563677001412-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00494316624168
all forces: n= 

s=  0 force(s,n)=  (-0.00494316624168-0j)
s=  1 force(s,n)=  (-0.00492959423449-0j)
actual force: n=  29 MOL[i].f[n]=  0.0135974132505
all forces: n= 

s=  0 force(s,n)=  (0.0135974132505-0j)
s=  1 force(s,n)=  (0.0138219021637-0j)
actual force: n=  30 MOL[i].f[n]=  0.0163439357157
all forces: n= 

s=  0 force(s,n)=  (0.0163439357157-0j)
s=  1 force(s,n)=  (0.016409107739-0j)
actual force: n=  31 MOL[i].f[n]=  0.0116039406566
all forces: n= 

s=  0 force(s,n)=  (0.0116039406566-0j)
s=  1 force(s,n)=  (0.0111746160142-0j)
actual force: n=  32 MOL[i].f[n]=  -0.00028909032907
all forces: n= 

s=  0 force(s,n)=  (-0.00028909032907-0j)
s=  1 force(s,n)=  (2.41119535931e-05-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0270354157955
all forces: n= 

s=  0 force(s,n)=  (-0.0270354157955-0j)
s=  1 force(s,n)=  (0.0707678345773-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0201473763029
all forces: n= 

s=  0 force(s,n)=  (-0.0201473763029-0j)
s=  1 force(s,n)=  (-0.00155008431672-0j)
actual force: n=  35 MOL[i].f[n]=  0.0740320636952
all forces: n= 

s=  0 force(s,n)=  (0.0740320636952-0j)
s=  1 force(s,n)=  (0.152288884998-0j)
actual force: n=  36 MOL[i].f[n]=  0.0404038502881
all forces: n= 

s=  0 force(s,n)=  (0.0404038502881-0j)
s=  1 force(s,n)=  (0.0222387946144-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0347824211137
all forces: n= 

s=  0 force(s,n)=  (-0.0347824211137-0j)
s=  1 force(s,n)=  (-0.0347339878976-0j)
actual force: n=  38 MOL[i].f[n]=  0.0276599723721
all forces: n= 

s=  0 force(s,n)=  (0.0276599723721-0j)
s=  1 force(s,n)=  (0.0196868537832-0j)
actual force: n=  39 MOL[i].f[n]=  -0.00585716741411
all forces: n= 

s=  0 force(s,n)=  (-0.00585716741411-0j)
s=  1 force(s,n)=  (-0.150222674096-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0461471143447
all forces: n= 

s=  0 force(s,n)=  (-0.0461471143447-0j)
s=  1 force(s,n)=  (-0.0259251049947-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0163454830174
all forces: n= 

s=  0 force(s,n)=  (-0.0163454830174-0j)
s=  1 force(s,n)=  (-0.055378398989-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0563478062277
all forces: n= 

s=  0 force(s,n)=  (-0.0563478062277-0j)
s=  1 force(s,n)=  (-0.00816645337771-0j)
actual force: n=  43 MOL[i].f[n]=  0.0994806591262
all forces: n= 

s=  0 force(s,n)=  (0.0994806591262-0j)
s=  1 force(s,n)=  (0.053495191396-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0195882188238
all forces: n= 

s=  0 force(s,n)=  (-0.0195882188238-0j)
s=  1 force(s,n)=  (-0.0162564830226-0j)
actual force: n=  45 MOL[i].f[n]=  -0.113896422871
all forces: n= 

s=  0 force(s,n)=  (-0.113896422871-0j)
s=  1 force(s,n)=  (-0.0414810221167-0j)
actual force: n=  46 MOL[i].f[n]=  0.0212690069984
all forces: n= 

s=  0 force(s,n)=  (0.0212690069984-0j)
s=  1 force(s,n)=  (0.038846243127-0j)
actual force: n=  47 MOL[i].f[n]=  0.0353917954961
all forces: n= 

s=  0 force(s,n)=  (0.0353917954961-0j)
s=  1 force(s,n)=  (-0.0559073555629-0j)
actual force: n=  48 MOL[i].f[n]=  0.0460415390196
all forces: n= 

s=  0 force(s,n)=  (0.0460415390196-0j)
s=  1 force(s,n)=  (-0.0158661490568-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0266129697741
all forces: n= 

s=  0 force(s,n)=  (-0.0266129697741-0j)
s=  1 force(s,n)=  (-0.0200085290548-0j)
actual force: n=  50 MOL[i].f[n]=  -0.100042506958
all forces: n= 

s=  0 force(s,n)=  (-0.100042506958-0j)
s=  1 force(s,n)=  (-0.0852225428577-0j)
actual force: n=  51 MOL[i].f[n]=  0.0430537294889
all forces: n= 

s=  0 force(s,n)=  (0.0430537294889-0j)
s=  1 force(s,n)=  (0.036303446614-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0158753552898
all forces: n= 

s=  0 force(s,n)=  (-0.0158753552898-0j)
s=  1 force(s,n)=  (-0.0182105163851-0j)
actual force: n=  53 MOL[i].f[n]=  -0.113519205873
all forces: n= 

s=  0 force(s,n)=  (-0.113519205873-0j)
s=  1 force(s,n)=  (-0.0359473941025-0j)
actual force: n=  54 MOL[i].f[n]=  0.0374465109727
all forces: n= 

s=  0 force(s,n)=  (0.0374465109727-0j)
s=  1 force(s,n)=  (0.0417122405828-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0438463308237
all forces: n= 

s=  0 force(s,n)=  (-0.0438463308237-0j)
s=  1 force(s,n)=  (-0.0298431325419-0j)
actual force: n=  56 MOL[i].f[n]=  0.0482847390477
all forces: n= 

s=  0 force(s,n)=  (0.0482847390477-0j)
s=  1 force(s,n)=  (-0.00674266619667-0j)
actual force: n=  57 MOL[i].f[n]=  0.0507824370414
all forces: n= 

s=  0 force(s,n)=  (0.0507824370414-0j)
s=  1 force(s,n)=  (0.0534990400827-0j)
actual force: n=  58 MOL[i].f[n]=  0.0230885546638
all forces: n= 

s=  0 force(s,n)=  (0.0230885546638-0j)
s=  1 force(s,n)=  (0.019458619859-0j)
actual force: n=  59 MOL[i].f[n]=  0.0700150154725
all forces: n= 

s=  0 force(s,n)=  (0.0700150154725-0j)
s=  1 force(s,n)=  (0.0672738868244-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0743942964264
all forces: n= 

s=  0 force(s,n)=  (-0.0743942964264-0j)
s=  1 force(s,n)=  (-0.0204626844332-0j)
actual force: n=  61 MOL[i].f[n]=  -0.00130209698552
all forces: n= 

s=  0 force(s,n)=  (-0.00130209698552-0j)
s=  1 force(s,n)=  (7.89193105497e-05-0j)
actual force: n=  62 MOL[i].f[n]=  0.0759167966419
all forces: n= 

s=  0 force(s,n)=  (0.0759167966419-0j)
s=  1 force(s,n)=  (0.0628332509676-0j)
actual force: n=  63 MOL[i].f[n]=  0.0537793301579
all forces: n= 

s=  0 force(s,n)=  (0.0537793301579-0j)
s=  1 force(s,n)=  (0.0544555658002-0j)
actual force: n=  64 MOL[i].f[n]=  0.0076990240523
all forces: n= 

s=  0 force(s,n)=  (0.0076990240523-0j)
s=  1 force(s,n)=  (0.0108591107247-0j)
actual force: n=  65 MOL[i].f[n]=  0.00136080452723
all forces: n= 

s=  0 force(s,n)=  (0.00136080452723-0j)
s=  1 force(s,n)=  (0.000768150967484-0j)
actual force: n=  66 MOL[i].f[n]=  -0.128411892128
all forces: n= 

s=  0 force(s,n)=  (-0.128411892128-0j)
s=  1 force(s,n)=  (-0.148236060459-0j)
actual force: n=  67 MOL[i].f[n]=  0.0425847333833
all forces: n= 

s=  0 force(s,n)=  (0.0425847333833-0j)
s=  1 force(s,n)=  (0.0222835309001-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0663152991658
all forces: n= 

s=  0 force(s,n)=  (-0.0663152991658-0j)
s=  1 force(s,n)=  (-0.0371690689011-0j)
actual force: n=  69 MOL[i].f[n]=  0.033605632715
all forces: n= 

s=  0 force(s,n)=  (0.033605632715-0j)
s=  1 force(s,n)=  (0.0334630732498-0j)
actual force: n=  70 MOL[i].f[n]=  0.00319987661153
all forces: n= 

s=  0 force(s,n)=  (0.00319987661153-0j)
s=  1 force(s,n)=  (0.002942757649-0j)
actual force: n=  71 MOL[i].f[n]=  0.0216278899351
all forces: n= 

s=  0 force(s,n)=  (0.0216278899351-0j)
s=  1 force(s,n)=  (0.0217298165696-0j)
actual force: n=  72 MOL[i].f[n]=  0.0244414805294
all forces: n= 

s=  0 force(s,n)=  (0.0244414805294-0j)
s=  1 force(s,n)=  (0.0242303020343-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00852868975475
all forces: n= 

s=  0 force(s,n)=  (-0.00852868975475-0j)
s=  1 force(s,n)=  (-0.00553211982901-0j)
actual force: n=  74 MOL[i].f[n]=  0.0247794930414
all forces: n= 

s=  0 force(s,n)=  (0.0247794930414-0j)
s=  1 force(s,n)=  (0.0256937105821-0j)
actual force: n=  75 MOL[i].f[n]=  0.0320563850515
all forces: n= 

s=  0 force(s,n)=  (0.0320563850515-0j)
s=  1 force(s,n)=  (0.0305280039793-0j)
actual force: n=  76 MOL[i].f[n]=  0.00056189444992
all forces: n= 

s=  0 force(s,n)=  (0.00056189444992-0j)
s=  1 force(s,n)=  (0.00101512575436-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00073787129431
all forces: n= 

s=  0 force(s,n)=  (-0.00073787129431-0j)
s=  1 force(s,n)=  (-0.000417765201448-0j)
half  4.76875555032 4.33659054602 -0.129997593709 -113.574893763
end  4.76875555032 3.03661460892 -0.129997593709 0.225352160642
Hopping probability matrix = 

     0.65803397     0.34196603
     0.13194858     0.86805142
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.76875555032 3.03661460892 -0.129997593709
n= 0 D(0,1,n)=  2.23348865509
n= 1 D(0,1,n)=  0.532180158862
n= 2 D(0,1,n)=  -3.60482126156
n= 3 D(0,1,n)=  0.43950752766
n= 4 D(0,1,n)=  -1.21077451684
n= 5 D(0,1,n)=  2.10731610893
n= 6 D(0,1,n)=  1.32371831222
n= 7 D(0,1,n)=  -1.88902710418
n= 8 D(0,1,n)=  -1.81963543919
n= 9 D(0,1,n)=  4.02282719046
n= 10 D(0,1,n)=  4.68554833138
n= 11 D(0,1,n)=  -5.2680960108
n= 12 D(0,1,n)=  -1.65211852611
n= 13 D(0,1,n)=  -0.138088348327
n= 14 D(0,1,n)=  1.80518348461
n= 15 D(0,1,n)=  -4.42887555067
n= 16 D(0,1,n)=  1.0750768021
n= 17 D(0,1,n)=  7.61614788899
n= 18 D(0,1,n)=  -2.65823628157
n= 19 D(0,1,n)=  -2.89341294361
n= 20 D(0,1,n)=  0.0272859118792
n= 21 D(0,1,n)=  0.40524319176
n= 22 D(0,1,n)=  0.75719148711
n= 23 D(0,1,n)=  -0.240305861754
n= 24 D(0,1,n)=  1.20324797507
n= 25 D(0,1,n)=  -0.612365298637
n= 26 D(0,1,n)=  -0.521334283553
n= 27 D(0,1,n)=  -0.108600419374
n= 28 D(0,1,n)=  -0.152480191589
n= 29 D(0,1,n)=  -0.040085741438
n= 30 D(0,1,n)=  -0.0719230051945
n= 31 D(0,1,n)=  -0.357732165801
n= 32 D(0,1,n)=  -0.0133094136523
n= 33 D(0,1,n)=  -0.190815049787
n= 34 D(0,1,n)=  -4.32152597064
n= 35 D(0,1,n)=  3.28168043466
n= 36 D(0,1,n)=  -0.845220483926
n= 37 D(0,1,n)=  0.627094294461
n= 38 D(0,1,n)=  -1.18691800776
n= 39 D(0,1,n)=  -4.78360079325
n= 40 D(0,1,n)=  0.775042671658
n= 41 D(0,1,n)=  -6.48026460265
n= 42 D(0,1,n)=  1.25037060983
n= 43 D(0,1,n)=  0.614411534891
n= 44 D(0,1,n)=  -0.740251179327
n= 45 D(0,1,n)=  4.75540825842
n= 46 D(0,1,n)=  2.03978206737
n= 47 D(0,1,n)=  4.85372334648
n= 48 D(0,1,n)=  2.95525226052
n= 49 D(0,1,n)=  3.96217245177
n= 50 D(0,1,n)=  -9.02644974447
n= 51 D(0,1,n)=  -1.02111432523
n= 52 D(0,1,n)=  1.62976043639
n= 53 D(0,1,n)=  -2.3965066358
n= 54 D(0,1,n)=  -5.29236237957
n= 55 D(0,1,n)=  0.308538107659
n= 56 D(0,1,n)=  4.17998422835
n= 57 D(0,1,n)=  1.27517824356
n= 58 D(0,1,n)=  -2.84533039505
n= 59 D(0,1,n)=  -0.762819167598
n= 60 D(0,1,n)=  3.10784606744
n= 61 D(0,1,n)=  -1.46837902104
n= 62 D(0,1,n)=  5.13331356877
n= 63 D(0,1,n)=  -0.215754192386
n= 64 D(0,1,n)=  0.0473443041711
n= 65 D(0,1,n)=  -0.0925471437483
n= 66 D(0,1,n)=  1.14542277061
n= 67 D(0,1,n)=  -0.961702935129
n= 68 D(0,1,n)=  3.98371102787
n= 69 D(0,1,n)=  -2.63172126306
n= 70 D(0,1,n)=  -0.0452632799592
n= 71 D(0,1,n)=  -1.10622425014
n= 72 D(0,1,n)=  0.00416147462649
n= 73 D(0,1,n)=  -0.125395003886
n= 74 D(0,1,n)=  -0.0350042380489
n= 75 D(0,1,n)=  -0.221330267137
n= 76 D(0,1,n)=  -0.0326654731283
n= 77 D(0,1,n)=  0.346226980938
v=  [-0.00050813687186032511, 0.00085971787867573652, -0.00034634812686255075, 7.9319049737922823e-05, -0.00032850764411140312, -0.00053696981494297789, 0.00026469426040512931, -0.00038629207547708454, -0.00053029117288152031, -0.0001675618041595783, -0.00064352807750056281, -0.00013900528711298561, -0.00011407782900431256, 0.0004498165914348731, 0.00099850992206603623, 0.001097881757685177, -0.0010438897776615908, -7.1556206463690251e-05, -0.0016203204346079236, 0.0018789213499742158, 0.0011295109329061894, -0.0012183392794464206, -0.00079242218746969622, -0.0013659686678030227, 0.0024741841907389098, 0.0023026853059185839, 0.0025774422739502545, -0.0031187602694925493, 0.0026788717040931781, 0.00075836641866701751, -0.0021709951800238246, 0.0006952205300032084, 0.0015392164016280574, -0.00041756055471531018, 0.0001976018349011049, -0.00011822254223031479, -0.00097171765595100183, -0.00059150322028363438, 0.0003795460948043436, 0.00025996893845844536, -0.0002613773765613094, 6.007548492916856e-05, -0.0014855609116746226, 0.0018240634755198127, -0.00081510328772198737, -0.00030271393490674786, -0.00083760366721846258, -6.7429538271459314e-05, 0.00033237953437371005, 0.00093398166890349917, 2.2606701396368228e-05, 0.00034877769524040646, 0.00033631679891324239, -7.8274658673032528e-05, 0.00014699098182760102, -0.00012560219098551865, -0.00064096560619373742, 0.0030947090981218966, 0.0021465442053833872, -0.00084915781616675301, -7.213090509695393e-05, -0.00084919875329146134, 0.00012798268464170773, -0.00067467787238150573, 0.0041250249123686482, 0.0019663303059810457, -0.000526510881377292, 0.00056824799435910842, 0.00078462087771286482, -0.00057602140240405845, -0.0016968609447782128, -0.00090759771259471154, 0.0009310495629096336, -0.0021254273140666464, 0.00045100558917833485, 0.00062803566706148947, 0.0031500987837939348, 0.0016298307608423976]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999730
Pold_max = 1.9997819
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9997819
den_err = 1.9984790
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999801
Pold_max = 1.9999730
den_err = 1.9999082
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999993
Pold_max = 1.9999998
den_err = 1.9999302
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999898
Pold_max = 1.9999801
den_err = 1.9999293
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999993
den_err = 1.9999196
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999892
Pold_max = 1.9999898
den_err = 1.9999283
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999707
Pold_max = 1.9999997
den_err = 0.39999939
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9992461
Pold_max = 1.6001675
den_err = 0.31997876
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6407149
Pold_max = 1.5690579
den_err = 0.25584610
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.4984603
Pold_max = 1.4570149
den_err = 0.15719030
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4717429
Pold_max = 1.3777972
den_err = 0.12769192
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4562262
Pold_max = 1.3206833
den_err = 0.10416667
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4461314
Pold_max = 1.3508952
den_err = 0.084188589
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4392458
Pold_max = 1.3719614
den_err = 0.067741494
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4344074
Pold_max = 1.3867954
den_err = 0.054379387
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4309257
Pold_max = 1.3972855
den_err = 0.043593680
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4283653
Pold_max = 1.4047099
den_err = 0.034916745
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4264420
Pold_max = 1.4099530
den_err = 0.027948833
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4249660
Pold_max = 1.4136355
den_err = 0.022358886
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4238085
Pold_max = 1.4161968
den_err = 0.017876936
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4228810
Pold_max = 1.4179506
den_err = 0.014284579
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4221220
Pold_max = 1.4191222
den_err = 0.012133464
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4214881
Pold_max = 1.4198740
den_err = 0.010484478
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4209490
Pold_max = 1.4203236
den_err = 0.0090685026
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4204828
Pold_max = 1.4205565
den_err = 0.0078542153
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4200737
Pold_max = 1.4206350
den_err = 0.0068133675
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4197105
Pold_max = 1.4206045
den_err = 0.0059210056
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4193848
Pold_max = 1.4204984
den_err = 0.0051553958
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4190903
Pold_max = 1.4203408
den_err = 0.0044977956
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4188225
Pold_max = 1.4201496
den_err = 0.0039321537
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4185776
Pold_max = 1.4199377
den_err = 0.0034447912
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4183530
Pold_max = 1.4197147
den_err = 0.0030240898
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4181465
Pold_max = 1.4194873
den_err = 0.0026602034
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4179561
Pold_max = 1.4192604
den_err = 0.0023447981
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4177804
Pold_max = 1.4190376
den_err = 0.0020708245
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4176182
Pold_max = 1.4188213
den_err = 0.0018323188
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4174683
Pold_max = 1.4186131
den_err = 0.0016242337
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4173297
Pold_max = 1.4184142
den_err = 0.0014422933
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4172016
Pold_max = 1.4182250
den_err = 0.0012828711
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4170832
Pold_max = 1.4180459
den_err = 0.0011428863
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4169738
Pold_max = 1.4178771
den_err = 0.0010197176
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4168728
Pold_max = 1.4177183
den_err = 0.00091113033
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4167794
Pold_max = 1.4175694
den_err = 0.00081521534
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4166932
Pold_max = 1.4174301
den_err = 0.00073033833
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4166136
Pold_max = 1.4172999
den_err = 0.00065509704
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4165402
Pold_max = 1.4171786
den_err = 0.00058828559
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4164725
Pold_max = 1.4170656
den_err = 0.00052886459
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4164100
Pold_max = 1.4169605
den_err = 0.00047593607
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4163525
Pold_max = 1.4168629
den_err = 0.00042872243
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4162994
Pold_max = 1.4167723
den_err = 0.00038654878
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4162505
Pold_max = 1.4166884
den_err = 0.00034882805
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4162055
Pold_max = 1.4166106
den_err = 0.00031504843
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4161641
Pold_max = 1.4165386
den_err = 0.00028476275
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4161259
Pold_max = 1.4164720
den_err = 0.00025757954
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4160908
Pold_max = 1.4164104
den_err = 0.00023315536
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4160584
Pold_max = 1.4163535
den_err = 0.00021118831
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4160287
Pold_max = 1.4163009
den_err = 0.00019141256
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4160014
Pold_max = 1.4162524
den_err = 0.00017359357
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4159762
Pold_max = 1.4162077
den_err = 0.00015752408
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4159531
Pold_max = 1.4161664
den_err = 0.00014302061
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4159318
Pold_max = 1.4161284
den_err = 0.00013051867
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4159123
Pold_max = 1.4160933
den_err = 0.00012173498
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4158943
Pold_max = 1.4160610
den_err = 0.00011352870
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4158778
Pold_max = 1.4160313
den_err = 0.00010586391
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4158627
Pold_max = 1.4160039
den_err = 9.8706634e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4158488
Pold_max = 1.4159787
den_err = 9.2024760e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4158360
Pold_max = 1.4159555
den_err = 8.5787979e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4158243
Pold_max = 1.4159341
den_err = 7.9967721e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4158135
Pold_max = 1.4159145
den_err = 7.4537088e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4158036
Pold_max = 1.4158965
den_err = 6.9470781e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4157945
Pold_max = 1.4158799
den_err = 6.4745022e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4157862
Pold_max = 1.4158646
den_err = 6.0337487e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4157785
Pold_max = 1.4158506
den_err = 5.6227229e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4157715
Pold_max = 1.4158377
den_err = 5.2394607e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4157651
Pold_max = 1.4158259
den_err = 4.8821218e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4157592
Pold_max = 1.4158150
den_err = 4.5489824e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4157538
Pold_max = 1.4158050
den_err = 4.2384290e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4157488
Pold_max = 1.4157958
den_err = 3.9489521e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4157443
Pold_max = 1.4157874
den_err = 3.6791396e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4157401
Pold_max = 1.4157797
den_err = 3.4276714e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4157363
Pold_max = 1.4157726
den_err = 3.1933139e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4157328
Pold_max = 1.4157661
den_err = 2.9749141e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4157296
Pold_max = 1.4157601
den_err = 2.7713954e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4157266
Pold_max = 1.4157547
den_err = 2.5817523e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4157239
Pold_max = 1.4157496
den_err = 2.4050458e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4157215
Pold_max = 1.4157450
den_err = 2.2403998e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4157192
Pold_max = 1.4157408
den_err = 2.0869962e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4157172
Pold_max = 1.4157370
den_err = 1.9440721e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4157153
Pold_max = 1.4157334
den_err = 1.8109154e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4157136
Pold_max = 1.4157302
den_err = 1.6868619e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4157120
Pold_max = 1.4157272
den_err = 1.5712921e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.4157105
Pold_max = 1.4157245
den_err = 1.4636284e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.4157092
Pold_max = 1.4157220
den_err = 1.3633319e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.4157080
Pold_max = 1.4157197
den_err = 1.2699004e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.4157069
Pold_max = 1.4157176
den_err = 1.1828655e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.4157059
Pold_max = 1.4157157
den_err = 1.1017905e-05
Using constant lamb_min = 0.20000000
===============Iteration# 97 =====================
Pmax = 1.4157050
Pold_max = 1.4157139
den_err = 1.0262686e-05
Using constant lamb_min = 0.20000000
===============Iteration# 98 =====================
Pmax = 1.4157041
Pold_max = 1.4157123
den_err = 9.5592022e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Ground state calculations, time = 6.9730000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7280000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.67418
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3070000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -510.95268
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3080000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.316
actual force: n=  0 MOL[i].f[n]=  -0.0190705842737
all forces: n= 

s=  0 force(s,n)=  (-0.0190705842737-0j)
s=  1 force(s,n)=  (-0.0242739724249-0j)
actual force: n=  1 MOL[i].f[n]=  -0.068423145768
all forces: n= 

s=  0 force(s,n)=  (-0.068423145768-0j)
s=  1 force(s,n)=  (-0.0713260922154-0j)
actual force: n=  2 MOL[i].f[n]=  0.00765025407984
all forces: n= 

s=  0 force(s,n)=  (0.00765025407984-0j)
s=  1 force(s,n)=  (0.0109002055794-0j)
actual force: n=  3 MOL[i].f[n]=  -0.138780745337
all forces: n= 

s=  0 force(s,n)=  (-0.138780745337-0j)
s=  1 force(s,n)=  (-0.133119990758-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0872217947186
all forces: n= 

s=  0 force(s,n)=  (-0.0872217947186-0j)
s=  1 force(s,n)=  (-0.0895529664437-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0765203690796
all forces: n= 

s=  0 force(s,n)=  (-0.0765203690796-0j)
s=  1 force(s,n)=  (-0.0765736914127-0j)
actual force: n=  6 MOL[i].f[n]=  0.160905627281
all forces: n= 

s=  0 force(s,n)=  (0.160905627281-0j)
s=  1 force(s,n)=  (0.131684202786-0j)
actual force: n=  7 MOL[i].f[n]=  0.0401115246643
all forces: n= 

s=  0 force(s,n)=  (0.0401115246643-0j)
s=  1 force(s,n)=  (0.0318869931303-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0546256546057
all forces: n= 

s=  0 force(s,n)=  (-0.0546256546057-0j)
s=  1 force(s,n)=  (-0.047799747071-0j)
actual force: n=  9 MOL[i].f[n]=  0.0333903586947
all forces: n= 

s=  0 force(s,n)=  (0.0333903586947-0j)
s=  1 force(s,n)=  (0.0365427430556-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0201919697748
all forces: n= 

s=  0 force(s,n)=  (-0.0201919697748-0j)
s=  1 force(s,n)=  (-0.0190545190325-0j)
actual force: n=  11 MOL[i].f[n]=  -0.00648863492034
all forces: n= 

s=  0 force(s,n)=  (-0.00648863492034-0j)
s=  1 force(s,n)=  (-0.0147508128931-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0622253660389
all forces: n= 

s=  0 force(s,n)=  (-0.0622253660389-0j)
s=  1 force(s,n)=  (-0.0650838661889-0j)
actual force: n=  13 MOL[i].f[n]=  -0.00262803564777
all forces: n= 

s=  0 force(s,n)=  (-0.00262803564777-0j)
s=  1 force(s,n)=  (-0.00172039928411-0j)
actual force: n=  14 MOL[i].f[n]=  0.0732191039501
all forces: n= 

s=  0 force(s,n)=  (0.0732191039501-0j)
s=  1 force(s,n)=  (0.0741494744327-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0550851329903
all forces: n= 

s=  0 force(s,n)=  (-0.0550851329903-0j)
s=  1 force(s,n)=  (-0.0534226413222-0j)
actual force: n=  16 MOL[i].f[n]=  0.0765755757808
all forces: n= 

s=  0 force(s,n)=  (0.0765755757808-0j)
s=  1 force(s,n)=  (0.0767446674546-0j)
actual force: n=  17 MOL[i].f[n]=  0.0582976363046
all forces: n= 

s=  0 force(s,n)=  (0.0582976363046-0j)
s=  1 force(s,n)=  (0.057716386089-0j)
actual force: n=  18 MOL[i].f[n]=  0.0467106285638
all forces: n= 

s=  0 force(s,n)=  (0.0467106285638-0j)
s=  1 force(s,n)=  (0.045069455562-0j)
actual force: n=  19 MOL[i].f[n]=  0.0201330861038
all forces: n= 

s=  0 force(s,n)=  (0.0201330861038-0j)
s=  1 force(s,n)=  (0.0207481388093-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0060410679818
all forces: n= 

s=  0 force(s,n)=  (-0.0060410679818-0j)
s=  1 force(s,n)=  (-0.00582711804732-0j)
actual force: n=  21 MOL[i].f[n]=  0.00896776696413
all forces: n= 

s=  0 force(s,n)=  (0.00896776696413-0j)
s=  1 force(s,n)=  (0.00654748157654-0j)
actual force: n=  22 MOL[i].f[n]=  0.0412572773416
all forces: n= 

s=  0 force(s,n)=  (0.0412572773416-0j)
s=  1 force(s,n)=  (0.0401378566152-0j)
actual force: n=  23 MOL[i].f[n]=  0.0356075315696
all forces: n= 

s=  0 force(s,n)=  (0.0356075315696-0j)
s=  1 force(s,n)=  (0.0366391657542-0j)
actual force: n=  24 MOL[i].f[n]=  0.00795789692217
all forces: n= 

s=  0 force(s,n)=  (0.00795789692217-0j)
s=  1 force(s,n)=  (0.0105227763337-0j)
actual force: n=  25 MOL[i].f[n]=  0.0121872168438
all forces: n= 

s=  0 force(s,n)=  (0.0121872168438-0j)
s=  1 force(s,n)=  (0.0117069984762-0j)
actual force: n=  26 MOL[i].f[n]=  -0.039080028923
all forces: n= 

s=  0 force(s,n)=  (-0.039080028923-0j)
s=  1 force(s,n)=  (-0.037478023927-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00425138190589
all forces: n= 

s=  0 force(s,n)=  (-0.00425138190589-0j)
s=  1 force(s,n)=  (-0.00405000780917-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0143192203024
all forces: n= 

s=  0 force(s,n)=  (-0.0143192203024-0j)
s=  1 force(s,n)=  (-0.0142784602731-0j)
actual force: n=  29 MOL[i].f[n]=  0.00386900443657
all forces: n= 

s=  0 force(s,n)=  (0.00386900443657-0j)
s=  1 force(s,n)=  (0.00414839286314-0j)
actual force: n=  30 MOL[i].f[n]=  0.0496062323632
all forces: n= 

s=  0 force(s,n)=  (0.0496062323632-0j)
s=  1 force(s,n)=  (0.0497154754253-0j)
actual force: n=  31 MOL[i].f[n]=  0.00340465055852
all forces: n= 

s=  0 force(s,n)=  (0.00340465055852-0j)
s=  1 force(s,n)=  (0.00287976674471-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0441038775548
all forces: n= 

s=  0 force(s,n)=  (-0.0441038775548-0j)
s=  1 force(s,n)=  (-0.0437682100383-0j)
actual force: n=  33 MOL[i].f[n]=  -0.00310172629822
all forces: n= 

s=  0 force(s,n)=  (-0.00310172629822-0j)
s=  1 force(s,n)=  (0.0947087809988-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0279140905903
all forces: n= 

s=  0 force(s,n)=  (-0.0279140905903-0j)
s=  1 force(s,n)=  (-0.0102017953122-0j)
actual force: n=  35 MOL[i].f[n]=  0.0711513104076
all forces: n= 

s=  0 force(s,n)=  (0.0711513104076-0j)
s=  1 force(s,n)=  (0.146497731146-0j)
actual force: n=  36 MOL[i].f[n]=  0.0393499214579
all forces: n= 

s=  0 force(s,n)=  (0.0393499214579-0j)
s=  1 force(s,n)=  (0.0231441592027-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0306182604613
all forces: n= 

s=  0 force(s,n)=  (-0.0306182604613-0j)
s=  1 force(s,n)=  (-0.0331355919927-0j)
actual force: n=  38 MOL[i].f[n]=  0.0265555097732
all forces: n= 

s=  0 force(s,n)=  (0.0265555097732-0j)
s=  1 force(s,n)=  (0.0202463521195-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0302948881455
all forces: n= 

s=  0 force(s,n)=  (-0.0302948881455-0j)
s=  1 force(s,n)=  (-0.164045977246-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0180824386862
all forces: n= 

s=  0 force(s,n)=  (-0.0180824386862-0j)
s=  1 force(s,n)=  (-0.00431243406625-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0251794582712
all forces: n= 

s=  0 force(s,n)=  (-0.0251794582712-0j)
s=  1 force(s,n)=  (-0.0663117296265-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0419135835754
all forces: n= 

s=  0 force(s,n)=  (-0.0419135835754-0j)
s=  1 force(s,n)=  (-0.00177504631359-0j)
actual force: n=  43 MOL[i].f[n]=  0.0727472021407
all forces: n= 

s=  0 force(s,n)=  (0.0727472021407-0j)
s=  1 force(s,n)=  (0.0389176883439-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0187898724975
all forces: n= 

s=  0 force(s,n)=  (-0.0187898724975-0j)
s=  1 force(s,n)=  (-0.0170576659777-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0954506383659
all forces: n= 

s=  0 force(s,n)=  (-0.0954506383659-0j)
s=  1 force(s,n)=  (-0.0314431147372-0j)
actual force: n=  46 MOL[i].f[n]=  0.0291695708289
all forces: n= 

s=  0 force(s,n)=  (0.0291695708289-0j)
s=  1 force(s,n)=  (0.0399474770742-0j)
actual force: n=  47 MOL[i].f[n]=  0.0414528455299
all forces: n= 

s=  0 force(s,n)=  (0.0414528455299-0j)
s=  1 force(s,n)=  (-0.0537518640883-0j)
actual force: n=  48 MOL[i].f[n]=  0.044824890551
all forces: n= 

s=  0 force(s,n)=  (0.044824890551-0j)
s=  1 force(s,n)=  (-0.0156657738251-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0311577696315
all forces: n= 

s=  0 force(s,n)=  (-0.0311577696315-0j)
s=  1 force(s,n)=  (-0.0234755420065-0j)
actual force: n=  50 MOL[i].f[n]=  -0.103401779085
all forces: n= 

s=  0 force(s,n)=  (-0.103401779085-0j)
s=  1 force(s,n)=  (-0.0875152765846-0j)
actual force: n=  51 MOL[i].f[n]=  0.026161910989
all forces: n= 

s=  0 force(s,n)=  (0.026161910989-0j)
s=  1 force(s,n)=  (0.0218199945766-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0174437185642
all forces: n= 

s=  0 force(s,n)=  (-0.0174437185642-0j)
s=  1 force(s,n)=  (-0.0162982316553-0j)
actual force: n=  53 MOL[i].f[n]=  -0.110200820273
all forces: n= 

s=  0 force(s,n)=  (-0.110200820273-0j)
s=  1 force(s,n)=  (-0.0244330577071-0j)
actual force: n=  54 MOL[i].f[n]=  0.0275641212002
all forces: n= 

s=  0 force(s,n)=  (0.0275641212002-0j)
s=  1 force(s,n)=  (0.030191182129-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0453482589741
all forces: n= 

s=  0 force(s,n)=  (-0.0453482589741-0j)
s=  1 force(s,n)=  (-0.0292175062303-0j)
actual force: n=  56 MOL[i].f[n]=  0.0674595678477
all forces: n= 

s=  0 force(s,n)=  (0.0674595678477-0j)
s=  1 force(s,n)=  (0.0024007514724-0j)
actual force: n=  57 MOL[i].f[n]=  0.0442573969466
all forces: n= 

s=  0 force(s,n)=  (0.0442573969466-0j)
s=  1 force(s,n)=  (0.0471987764096-0j)
actual force: n=  58 MOL[i].f[n]=  0.0212295862453
all forces: n= 

s=  0 force(s,n)=  (0.0212295862453-0j)
s=  1 force(s,n)=  (0.0180812552975-0j)
actual force: n=  59 MOL[i].f[n]=  0.0685398126684
all forces: n= 

s=  0 force(s,n)=  (0.0685398126684-0j)
s=  1 force(s,n)=  (0.0653368036392-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0730662374117
all forces: n= 

s=  0 force(s,n)=  (-0.0730662374117-0j)
s=  1 force(s,n)=  (-0.0179072824544-0j)
actual force: n=  61 MOL[i].f[n]=  0.000323955379552
all forces: n= 

s=  0 force(s,n)=  (0.000323955379552-0j)
s=  1 force(s,n)=  (0.00105972852258-0j)
actual force: n=  62 MOL[i].f[n]=  0.0705167802141
all forces: n= 

s=  0 force(s,n)=  (0.0705167802141-0j)
s=  1 force(s,n)=  (0.0568281849028-0j)
actual force: n=  63 MOL[i].f[n]=  0.059653064102
all forces: n= 

s=  0 force(s,n)=  (0.059653064102-0j)
s=  1 force(s,n)=  (0.0602648947608-0j)
actual force: n=  64 MOL[i].f[n]=  0.00575669166533
all forces: n= 

s=  0 force(s,n)=  (0.00575669166533-0j)
s=  1 force(s,n)=  (0.00921860383192-0j)
actual force: n=  65 MOL[i].f[n]=  0.00142434614916
all forces: n= 

s=  0 force(s,n)=  (0.00142434614916-0j)
s=  1 force(s,n)=  (0.000885983085661-0j)
actual force: n=  66 MOL[i].f[n]=  -0.119492123177
all forces: n= 

s=  0 force(s,n)=  (-0.119492123177-0j)
s=  1 force(s,n)=  (-0.138172448344-0j)
actual force: n=  67 MOL[i].f[n]=  0.0445133517078
all forces: n= 

s=  0 force(s,n)=  (0.0445133517078-0j)
s=  1 force(s,n)=  (0.0219083925784-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0851607410539
all forces: n= 

s=  0 force(s,n)=  (-0.0851607410539-0j)
s=  1 force(s,n)=  (-0.0461007309161-0j)
actual force: n=  69 MOL[i].f[n]=  0.0437669197307
all forces: n= 

s=  0 force(s,n)=  (0.0437669197307-0j)
s=  1 force(s,n)=  (0.0436542006073-0j)
actual force: n=  70 MOL[i].f[n]=  0.00582935544081
all forces: n= 

s=  0 force(s,n)=  (0.00582935544081-0j)
s=  1 force(s,n)=  (0.00495186632752-0j)
actual force: n=  71 MOL[i].f[n]=  0.0246320844141
all forces: n= 

s=  0 force(s,n)=  (0.0246320844141-0j)
s=  1 force(s,n)=  (0.0246178449631-0j)
actual force: n=  72 MOL[i].f[n]=  0.0227932912661
all forces: n= 

s=  0 force(s,n)=  (0.0227932912661-0j)
s=  1 force(s,n)=  (0.0226955488047-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0077809059149
all forces: n= 

s=  0 force(s,n)=  (-0.0077809059149-0j)
s=  1 force(s,n)=  (-0.00515563160622-0j)
actual force: n=  74 MOL[i].f[n]=  0.019133542342
all forces: n= 

s=  0 force(s,n)=  (0.019133542342-0j)
s=  1 force(s,n)=  (0.0201667970112-0j)
actual force: n=  75 MOL[i].f[n]=  0.0268223804873
all forces: n= 

s=  0 force(s,n)=  (0.0268223804873-0j)
s=  1 force(s,n)=  (0.0252004491947-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0021094356672
all forces: n= 

s=  0 force(s,n)=  (-0.0021094356672-0j)
s=  1 force(s,n)=  (-0.000460263087992-0j)
actual force: n=  77 MOL[i].f[n]=  8.29745588855e-05
all forces: n= 

s=  0 force(s,n)=  (8.29745588855e-05-0j)
s=  1 force(s,n)=  (0.000833855231192-0j)
half  4.77034193132 1.73663867183 -0.138780745337 -113.580737011
end  4.77034193132 0.348831218463 -0.138780745337 0.230496567256
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.77034193132 0.348831218463 -0.138780745337
n= 0 D(0,1,n)=  1.04795212023
n= 1 D(0,1,n)=  -1.73828689842
n= 2 D(0,1,n)=  -4.57857827762
n= 3 D(0,1,n)=  0.402652463638
n= 4 D(0,1,n)=  -0.37503161779
n= 5 D(0,1,n)=  2.95519296525
n= 6 D(0,1,n)=  0.722970645683
n= 7 D(0,1,n)=  4.06867531909
n= 8 D(0,1,n)=  -0.199527963897
n= 9 D(0,1,n)=  -4.06130863645
n= 10 D(0,1,n)=  -1.13308917459
n= 11 D(0,1,n)=  -3.74540570931
n= 12 D(0,1,n)=  3.6290028113
n= 13 D(0,1,n)=  9.47784253928
n= 14 D(0,1,n)=  6.28341550958
n= 15 D(0,1,n)=  -0.857248672027
n= 16 D(0,1,n)=  -4.05792720667
n= 17 D(0,1,n)=  1.29457005569
n= 18 D(0,1,n)=  -3.33316225691
n= 19 D(0,1,n)=  -4.01236986227
n= 20 D(0,1,n)=  -0.377162805111
n= 21 D(0,1,n)=  -0.183567042614
n= 22 D(0,1,n)=  0.406532750463
n= 23 D(0,1,n)=  0.175005341935
n= 24 D(0,1,n)=  1.72886140412
n= 25 D(0,1,n)=  -1.23444967147
n= 26 D(0,1,n)=  -1.08589419439
n= 27 D(0,1,n)=  -0.133241982806
n= 28 D(0,1,n)=  -0.149872908678
n= 29 D(0,1,n)=  -0.0694630525559
n= 30 D(0,1,n)=  0.622095597951
n= 31 D(0,1,n)=  -0.760301946947
n= 32 D(0,1,n)=  -0.504147960931
n= 33 D(0,1,n)=  -3.78291621805
n= 34 D(0,1,n)=  -2.51606838768
n= 35 D(0,1,n)=  2.36086921285
n= 36 D(0,1,n)=  0.66452122647
n= 37 D(0,1,n)=  -0.305904151641
n= 38 D(0,1,n)=  -0.828702628288
n= 39 D(0,1,n)=  11.1343720077
n= 40 D(0,1,n)=  7.97338108419
n= 41 D(0,1,n)=  -3.80375322173
n= 42 D(0,1,n)=  -0.405266937663
n= 43 D(0,1,n)=  -2.51100402001
n= 44 D(0,1,n)=  -0.699920182858
n= 45 D(0,1,n)=  -6.83260710035
n= 46 D(0,1,n)=  -2.16416319388
n= 47 D(0,1,n)=  1.14779863093
n= 48 D(0,1,n)=  6.69520927729
n= 49 D(0,1,n)=  8.53004026228
n= 50 D(0,1,n)=  -3.67787017981
n= 51 D(0,1,n)=  -0.0752714334558
n= 52 D(0,1,n)=  1.79872046927
n= 53 D(0,1,n)=  2.12309660588
n= 54 D(0,1,n)=  -7.75268612139
n= 55 D(0,1,n)=  -4.41460834567
n= 56 D(0,1,n)=  -0.0139926673816
n= 57 D(0,1,n)=  -0.761271799111
n= 58 D(0,1,n)=  -4.31760302232
n= 59 D(0,1,n)=  -2.93065961841
n= 60 D(0,1,n)=  2.23456481745
n= 61 D(0,1,n)=  -2.16610896453
n= 62 D(0,1,n)=  0.393703828382
n= 63 D(0,1,n)=  0.0994077776856
n= 64 D(0,1,n)=  -0.0848485978285
n= 65 D(0,1,n)=  0.447592262753
n= 66 D(0,1,n)=  2.26078258928
n= 67 D(0,1,n)=  -0.84997573302
n= 68 D(0,1,n)=  5.21038979388
n= 69 D(0,1,n)=  -2.90193941936
n= 70 D(0,1,n)=  0.310899079222
n= 71 D(0,1,n)=  -0.143756808327
n= 72 D(0,1,n)=  -0.0517910727078
n= 73 D(0,1,n)=  0.145246492889
n= 74 D(0,1,n)=  0.142611085632
n= 75 D(0,1,n)=  -0.11011404589
n= 76 D(0,1,n)=  0.0802757067135
n= 77 D(0,1,n)=  0.124589977843
v=  [-0.00052555742856071335, 0.00079721484922651656, -0.00033935978906137853, -4.7454089897694334e-05, -0.00040818282336128713, -0.00060686947869508575, 0.00041167799007112436, -0.00034965108536765281, -0.00058019049949358708, -0.00013706045042342132, -0.00066197299503986575, -0.00014493251151869008, -0.00017091932382830318, 0.00044741593902927822, 0.0010653939531796159, 0.0010475627077370735, -0.00097393968380970889, -1.8302605830928076e-05, -0.0011118722652045585, 0.0020980712755626378, 0.0010637535228470343, -0.0011207245644073609, -0.00034333409373350548, -0.0009783784169287487, 0.002560806405998913, 0.0024353439381165744, 0.002152053668035231, -0.003165036832535047, 0.0025230060783485173, 0.0008004807785819616, -0.0016310281786879304, 0.00073228036835618646, 0.0010591428831201132, -0.0004199901705601222, 0.0001757364250386524, -6.248894921640974e-05, -0.0005433912525905257, -0.00092478493711243323, 0.0006686045114199931, 0.00023623862405340709, -0.00027554154687191014, 4.0352142216906108e-05, -0.0019417929406004707, 0.0026159214079636236, -0.0010196322475848039, -0.00038990598072341309, -0.00081095790979129369, -2.9563281234760182e-05, 0.00037332607991349563, 0.00090551973586913302, -7.1848535507662635e-05, 0.00037267602196357181, 0.00032038234803577384, -0.00017894066923921257, 0.00017217019654771368, -0.00016702682199758225, -0.00057934278385071139, 0.0035764536849960012, 0.0023776296049062358, -0.00010309758632159417, -0.0001388752960106362, -0.00084890282722139957, 0.00019239820282506917, -2.5350467151376162e-05, 0.0041876868680959072, 0.0019818344046070961, -0.00063566429152919117, 0.00060890995606005657, 0.00070682842537442378, -9.9615691290595677e-05, -0.0016334080392230181, -0.00063947590361836289, 0.0011791559912595337, -0.0022101229709305097, 0.00065927541720501768, 0.00091999898841121756, 0.0031271374420941901, 0.0016307339442049335]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999719
Pold_max = 1.9998879
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9998879
den_err = 1.9997225
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999870
Pold_max = 1.9999719
den_err = 1.9998996
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999965
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999908
Pold_max = 1.9999870
den_err = 1.9999967
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999909
Pold_max = 1.9999908
den_err = 1.9999956
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999811
Pold_max = 1.9999998
den_err = 0.39999911
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998972
Pold_max = 1.6005160
den_err = 0.31999398
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.5446736
Pold_max = 1.4890766
den_err = 0.25597840
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5017483
Pold_max = 1.3793000
den_err = 0.15987510
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4715651
Pold_max = 1.3268748
den_err = 0.12758962
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4506195
Pold_max = 1.3272813
den_err = 0.10211855
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4415347
Pold_max = 1.3542521
den_err = 0.081804533
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4355523
Pold_max = 1.3733969
den_err = 0.065561489
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4312364
Pold_max = 1.3870245
den_err = 0.052559366
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4280659
Pold_max = 1.3967300
den_err = 0.042145579
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4256919
Pold_max = 1.4036313
den_err = 0.033802013
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4238773
Pold_max = 1.4085182
den_err = 0.027115550
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4224599
Pold_max = 1.4119530
den_err = 0.021756105
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4213274
Pold_max = 1.4143378
den_err = 0.017459641
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4204019
Pold_max = 1.4159622
den_err = 0.014014823
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4196289
Pold_max = 1.4170353
den_err = 0.011252432
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4189699
Pold_max = 1.4177086
den_err = 0.0090369381
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4183977
Pold_max = 1.4180927
den_err = 0.0072597792
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4178928
Pold_max = 1.4182681
den_err = 0.0058712049
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4174414
Pold_max = 1.4182940
den_err = 0.0050710196
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4170332
Pold_max = 1.4182138
den_err = 0.0044225710
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4166611
Pold_max = 1.4180593
den_err = 0.0038549664
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4163193
Pold_max = 1.4178541
den_err = 0.0033602967
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4160040
Pold_max = 1.4176155
den_err = 0.0029304686
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4157119
Pold_max = 1.4173563
den_err = 0.0025576911
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4154406
Pold_max = 1.4170858
den_err = 0.0022347362
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4151882
Pold_max = 1.4168110
den_err = 0.0019550595
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4149529
Pold_max = 1.4165370
den_err = 0.0017128345
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4147335
Pold_max = 1.4162672
den_err = 0.0015029351
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4145288
Pold_max = 1.4160043
den_err = 0.0013208909
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4143378
Pold_max = 1.4157502
den_err = 0.0011628278
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4141595
Pold_max = 1.4155059
den_err = 0.0010254039
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4139931
Pold_max = 1.4152723
den_err = 0.00090574581
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4138379
Pold_max = 1.4150497
den_err = 0.00080138885
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4136932
Pold_max = 1.4148384
den_err = 0.00071022172
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4135582
Pold_max = 1.4146383
den_err = 0.00063043737
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4134323
Pold_max = 1.4144493
den_err = 0.00056048957
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4133151
Pold_max = 1.4142711
den_err = 0.00049905501
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4132058
Pold_max = 1.4141033
den_err = 0.00044500050
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4131041
Pold_max = 1.4139457
den_err = 0.00039735486
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4130093
Pold_max = 1.4137977
den_err = 0.00035528478
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4129212
Pold_max = 1.4136590
den_err = 0.00031807435
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4128391
Pold_max = 1.4135290
den_err = 0.00028510753
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4127627
Pold_max = 1.4134075
den_err = 0.00025585341
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4126917
Pold_max = 1.4132938
den_err = 0.00022985363
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4126257
Pold_max = 1.4131876
den_err = 0.00020671171
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4125643
Pold_max = 1.4130884
den_err = 0.00018608409
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4125072
Pold_max = 1.4129959
den_err = 0.00016767245
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4124541
Pold_max = 1.4129095
den_err = 0.00015121730
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4124047
Pold_max = 1.4128291
den_err = 0.00013649242
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4123589
Pold_max = 1.4127541
den_err = 0.00012330028
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4123163
Pold_max = 1.4126842
den_err = 0.00011146801
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4122767
Pold_max = 1.4126191
den_err = 0.00010084407
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4122399
Pold_max = 1.4125586
den_err = 9.1295353e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4122058
Pold_max = 1.4125022
den_err = 8.2704749e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4121740
Pold_max = 1.4124497
den_err = 7.4969029e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4121445
Pold_max = 1.4124009
den_err = 6.7997047e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4121172
Pold_max = 1.4123556
den_err = 6.1708197e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4120917
Pold_max = 1.4123134
den_err = 5.6031080e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4120681
Pold_max = 1.4122741
den_err = 5.0902354e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4120461
Pold_max = 1.4122376
den_err = 4.6265748e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4120258
Pold_max = 1.4122037
den_err = 4.2071200e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4120377
Pold_max = 1.4121722
den_err = 3.8274111e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4120574
Pold_max = 1.4121429
den_err = 3.4834704e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4120757
Pold_max = 1.4121157
den_err = 3.1717452e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4120925
Pold_max = 1.4120904
den_err = 2.8890595e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4121081
Pold_max = 1.4120669
den_err = 2.6619275e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4121225
Pold_max = 1.4120451
den_err = 2.4833284e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4121358
Pold_max = 1.4120248
den_err = 2.3162382e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4121481
Pold_max = 1.4120371
den_err = 2.1599817e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4121594
Pold_max = 1.4120568
den_err = 2.0139129e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4121699
Pold_max = 1.4120751
den_err = 1.8774161e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4121796
Pold_max = 1.4120919
den_err = 1.7499057e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4121885
Pold_max = 1.4121075
den_err = 1.6308258e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4121968
Pold_max = 1.4121219
den_err = 1.5196497e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4122044
Pold_max = 1.4121352
den_err = 1.4158794e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4122114
Pold_max = 1.4121476
den_err = 1.3190444e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4122179
Pold_max = 1.4121589
den_err = 1.2287008e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4122240
Pold_max = 1.4121694
den_err = 1.1444306e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4122295
Pold_max = 1.4121791
den_err = 1.0658402e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4122346
Pold_max = 1.4121881
den_err = 9.9255971e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9410000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7130000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.95686
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3380000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.25283
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 3.3860000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.378
actual force: n=  0 MOL[i].f[n]=  -0.00531268533065
all forces: n= 

s=  0 force(s,n)=  (-0.00531268533065-0j)
s=  1 force(s,n)=  (-0.0109666361946-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0819157568753
all forces: n= 

s=  0 force(s,n)=  (-0.0819157568753-0j)
s=  1 force(s,n)=  (-0.0850135867109-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0126173014552
all forces: n= 

s=  0 force(s,n)=  (-0.0126173014552-0j)
s=  1 force(s,n)=  (-0.00896569514861-0j)
actual force: n=  3 MOL[i].f[n]=  -0.142738222758
all forces: n= 

s=  0 force(s,n)=  (-0.142738222758-0j)
s=  1 force(s,n)=  (-0.136451435194-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0849561721958
all forces: n= 

s=  0 force(s,n)=  (-0.0849561721958-0j)
s=  1 force(s,n)=  (-0.0874842872169-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0686389392213
all forces: n= 

s=  0 force(s,n)=  (-0.0686389392213-0j)
s=  1 force(s,n)=  (-0.0685616319896-0j)
actual force: n=  6 MOL[i].f[n]=  0.139502967904
all forces: n= 

s=  0 force(s,n)=  (0.139502967904-0j)
s=  1 force(s,n)=  (0.109451187403-0j)
actual force: n=  7 MOL[i].f[n]=  0.0424462998363
all forces: n= 

s=  0 force(s,n)=  (0.0424462998363-0j)
s=  1 force(s,n)=  (0.0348859141554-0j)
actual force: n=  8 MOL[i].f[n]=  -0.034355531842
all forces: n= 

s=  0 force(s,n)=  (-0.034355531842-0j)
s=  1 force(s,n)=  (-0.0274000248917-0j)
actual force: n=  9 MOL[i].f[n]=  0.055167893557
all forces: n= 

s=  0 force(s,n)=  (0.055167893557-0j)
s=  1 force(s,n)=  (0.0587558994778-0j)
actual force: n=  10 MOL[i].f[n]=  0.0129791394
all forces: n= 

s=  0 force(s,n)=  (0.0129791394-0j)
s=  1 force(s,n)=  (0.0138930520534-0j)
actual force: n=  11 MOL[i].f[n]=  0.000367176077363
all forces: n= 

s=  0 force(s,n)=  (0.000367176077363-0j)
s=  1 force(s,n)=  (-0.00874556396654-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0453163346872
all forces: n= 

s=  0 force(s,n)=  (-0.0453163346872-0j)
s=  1 force(s,n)=  (-0.048402083338-0j)
actual force: n=  13 MOL[i].f[n]=  -0.000121884686494
all forces: n= 

s=  0 force(s,n)=  (-0.000121884686494-0j)
s=  1 force(s,n)=  (0.000989953023934-0j)
actual force: n=  14 MOL[i].f[n]=  0.0615758499303
all forces: n= 

s=  0 force(s,n)=  (0.0615758499303-0j)
s=  1 force(s,n)=  (0.0624414794575-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0893135321283
all forces: n= 

s=  0 force(s,n)=  (-0.0893135321283-0j)
s=  1 force(s,n)=  (-0.087645266948-0j)
actual force: n=  16 MOL[i].f[n]=  0.0992835796181
all forces: n= 

s=  0 force(s,n)=  (0.0992835796181-0j)
s=  1 force(s,n)=  (0.0992506395616-0j)
actual force: n=  17 MOL[i].f[n]=  0.10757807178
all forces: n= 

s=  0 force(s,n)=  (0.10757807178-0j)
s=  1 force(s,n)=  (0.106877073036-0j)
actual force: n=  18 MOL[i].f[n]=  0.0421146486077
all forces: n= 

s=  0 force(s,n)=  (0.0421146486077-0j)
s=  1 force(s,n)=  (0.0402565899582-0j)
actual force: n=  19 MOL[i].f[n]=  0.0129800182015
all forces: n= 

s=  0 force(s,n)=  (0.0129800182015-0j)
s=  1 force(s,n)=  (0.0136700688382-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00692012830077
all forces: n= 

s=  0 force(s,n)=  (-0.00692012830077-0j)
s=  1 force(s,n)=  (-0.00670173990421-0j)
actual force: n=  21 MOL[i].f[n]=  0.00950911921266
all forces: n= 

s=  0 force(s,n)=  (0.00950911921266-0j)
s=  1 force(s,n)=  (0.00698884786475-0j)
actual force: n=  22 MOL[i].f[n]=  0.0461383884858
all forces: n= 

s=  0 force(s,n)=  (0.0461383884858-0j)
s=  1 force(s,n)=  (0.0448928636555-0j)
actual force: n=  23 MOL[i].f[n]=  0.0396377640419
all forces: n= 

s=  0 force(s,n)=  (0.0396377640419-0j)
s=  1 force(s,n)=  (0.0407360744703-0j)
actual force: n=  24 MOL[i].f[n]=  -0.028562552311
all forces: n= 

s=  0 force(s,n)=  (-0.028562552311-0j)
s=  1 force(s,n)=  (-0.0256811802946-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0199980875157
all forces: n= 

s=  0 force(s,n)=  (-0.0199980875157-0j)
s=  1 force(s,n)=  (-0.0206359385831-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0312917672823
all forces: n= 

s=  0 force(s,n)=  (-0.0312917672823-0j)
s=  1 force(s,n)=  (-0.029488402725-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00255693615866
all forces: n= 

s=  0 force(s,n)=  (-0.00255693615866-0j)
s=  1 force(s,n)=  (-0.00237270785552-0j)
actual force: n=  28 MOL[i].f[n]=  -0.021400351266
all forces: n= 

s=  0 force(s,n)=  (-0.021400351266-0j)
s=  1 force(s,n)=  (-0.0213380979074-0j)
actual force: n=  29 MOL[i].f[n]=  -0.00385317712969
all forces: n= 

s=  0 force(s,n)=  (-0.00385317712969-0j)
s=  1 force(s,n)=  (-0.00351227932706-0j)
actual force: n=  30 MOL[i].f[n]=  0.0772780750677
all forces: n= 

s=  0 force(s,n)=  (0.0772780750677-0j)
s=  1 force(s,n)=  (0.0774386325122-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00283615769796
all forces: n= 

s=  0 force(s,n)=  (-0.00283615769796-0j)
s=  1 force(s,n)=  (-0.00345955477446-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0834958707475
all forces: n= 

s=  0 force(s,n)=  (-0.0834958707475-0j)
s=  1 force(s,n)=  (-0.0831396218989-0j)
actual force: n=  33 MOL[i].f[n]=  0.0265381569652
all forces: n= 

s=  0 force(s,n)=  (0.0265381569652-0j)
s=  1 force(s,n)=  (0.124348681695-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0409383708606
all forces: n= 

s=  0 force(s,n)=  (-0.0409383708606-0j)
s=  1 force(s,n)=  (-0.0243554605459-0j)
actual force: n=  35 MOL[i].f[n]=  0.0647869063162
all forces: n= 

s=  0 force(s,n)=  (0.0647869063162-0j)
s=  1 force(s,n)=  (0.137601169447-0j)
actual force: n=  36 MOL[i].f[n]=  0.0333297189077
all forces: n= 

s=  0 force(s,n)=  (0.0333297189077-0j)
s=  1 force(s,n)=  (0.0189610491764-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0199848626933
all forces: n= 

s=  0 force(s,n)=  (-0.0199848626933-0j)
s=  1 force(s,n)=  (-0.0247028004722-0j)
actual force: n=  38 MOL[i].f[n]=  0.0247016202542
all forces: n= 

s=  0 force(s,n)=  (0.0247016202542-0j)
s=  1 force(s,n)=  (0.0201469689737-0j)
actual force: n=  39 MOL[i].f[n]=  -0.062021499465
all forces: n= 

s=  0 force(s,n)=  (-0.062021499465-0j)
s=  1 force(s,n)=  (-0.183901995601-0j)
actual force: n=  40 MOL[i].f[n]=  0.0255751455258
all forces: n= 

s=  0 force(s,n)=  (0.0255751455258-0j)
s=  1 force(s,n)=  (0.0326146108579-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0306617622133
all forces: n= 

s=  0 force(s,n)=  (-0.0306617622133-0j)
s=  1 force(s,n)=  (-0.075909956718-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0193814510511
all forces: n= 

s=  0 force(s,n)=  (-0.0193814510511-0j)
s=  1 force(s,n)=  (0.0118279543403-0j)
actual force: n=  43 MOL[i].f[n]=  0.0288615916255
all forces: n= 

s=  0 force(s,n)=  (0.0288615916255-0j)
s=  1 force(s,n)=  (0.00842211361218-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0184055135379
all forces: n= 

s=  0 force(s,n)=  (-0.0184055135379-0j)
s=  1 force(s,n)=  (-0.0176970587669-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0740653596142
all forces: n= 

s=  0 force(s,n)=  (-0.0740653596142-0j)
s=  1 force(s,n)=  (-0.021450705179-0j)
actual force: n=  46 MOL[i].f[n]=  0.0367129563657
all forces: n= 

s=  0 force(s,n)=  (0.0367129563657-0j)
s=  1 force(s,n)=  (0.0387845747771-0j)
actual force: n=  47 MOL[i].f[n]=  0.0451210954614
all forces: n= 

s=  0 force(s,n)=  (0.0451210954614-0j)
s=  1 force(s,n)=  (-0.0527632506886-0j)
actual force: n=  48 MOL[i].f[n]=  0.0434468905677
all forces: n= 

s=  0 force(s,n)=  (0.0434468905677-0j)
s=  1 force(s,n)=  (-0.0124675280267-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0340420176255
all forces: n= 

s=  0 force(s,n)=  (-0.0340420176255-0j)
s=  1 force(s,n)=  (-0.0250607914954-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0970452394005
all forces: n= 

s=  0 force(s,n)=  (-0.0970452394005-0j)
s=  1 force(s,n)=  (-0.0808435381353-0j)
actual force: n=  51 MOL[i].f[n]=  0.0170692817846
all forces: n= 

s=  0 force(s,n)=  (0.0170692817846-0j)
s=  1 force(s,n)=  (0.0161539693652-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0198450405356
all forces: n= 

s=  0 force(s,n)=  (-0.0198450405356-0j)
s=  1 force(s,n)=  (-0.0149447502698-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0959358510688
all forces: n= 

s=  0 force(s,n)=  (-0.0959358510688-0j)
s=  1 force(s,n)=  (-0.00249501325724-0j)
actual force: n=  54 MOL[i].f[n]=  0.0231216244129
all forces: n= 

s=  0 force(s,n)=  (0.0231216244129-0j)
s=  1 force(s,n)=  (0.0225366682862-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0458817717752
all forces: n= 

s=  0 force(s,n)=  (-0.0458817717752-0j)
s=  1 force(s,n)=  (-0.0269244318734-0j)
actual force: n=  56 MOL[i].f[n]=  0.0843158085987
all forces: n= 

s=  0 force(s,n)=  (0.0843158085987-0j)
s=  1 force(s,n)=  (0.00934678744418-0j)
actual force: n=  57 MOL[i].f[n]=  0.0342926879306
all forces: n= 

s=  0 force(s,n)=  (0.0342926879306-0j)
s=  1 force(s,n)=  (0.0374266039623-0j)
actual force: n=  58 MOL[i].f[n]=  0.0182338282615
all forces: n= 

s=  0 force(s,n)=  (0.0182338282615-0j)
s=  1 force(s,n)=  (0.015469086388-0j)
actual force: n=  59 MOL[i].f[n]=  0.0582230314109
all forces: n= 

s=  0 force(s,n)=  (0.0582230314109-0j)
s=  1 force(s,n)=  (0.0546704559947-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0680359865374
all forces: n= 

s=  0 force(s,n)=  (-0.0680359865374-0j)
s=  1 force(s,n)=  (-0.0136445979923-0j)
actual force: n=  61 MOL[i].f[n]=  0.00233957311783
all forces: n= 

s=  0 force(s,n)=  (0.00233957311783-0j)
s=  1 force(s,n)=  (0.00237839782625-0j)
actual force: n=  62 MOL[i].f[n]=  0.0639732012104
all forces: n= 

s=  0 force(s,n)=  (0.0639732012104-0j)
s=  1 force(s,n)=  (0.0499800343778-0j)
actual force: n=  63 MOL[i].f[n]=  0.0532302862
all forces: n= 

s=  0 force(s,n)=  (0.0532302862-0j)
s=  1 force(s,n)=  (0.0537549421132-0j)
actual force: n=  64 MOL[i].f[n]=  0.0043719007466
all forces: n= 

s=  0 force(s,n)=  (0.0043719007466-0j)
s=  1 force(s,n)=  (0.00826824287355-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00377094989952
all forces: n= 

s=  0 force(s,n)=  (-0.00377094989952-0j)
s=  1 force(s,n)=  (-0.00423311964732-0j)
actual force: n=  66 MOL[i].f[n]=  -0.104535076131
all forces: n= 

s=  0 force(s,n)=  (-0.104535076131-0j)
s=  1 force(s,n)=  (-0.120390417766-0j)
actual force: n=  67 MOL[i].f[n]=  0.0453256836602
all forces: n= 

s=  0 force(s,n)=  (0.0453256836602-0j)
s=  1 force(s,n)=  (0.0205954636329-0j)
actual force: n=  68 MOL[i].f[n]=  -0.101432237812
all forces: n= 

s=  0 force(s,n)=  (-0.101432237812-0j)
s=  1 force(s,n)=  (-0.0515314954262-0j)
actual force: n=  69 MOL[i].f[n]=  0.0478186246293
all forces: n= 

s=  0 force(s,n)=  (0.0478186246293-0j)
s=  1 force(s,n)=  (0.0476845602141-0j)
actual force: n=  70 MOL[i].f[n]=  0.00837535560883
all forces: n= 

s=  0 force(s,n)=  (0.00837535560883-0j)
s=  1 force(s,n)=  (0.00646546092258-0j)
actual force: n=  71 MOL[i].f[n]=  0.0254256568072
all forces: n= 

s=  0 force(s,n)=  (0.0254256568072-0j)
s=  1 force(s,n)=  (0.0252439892088-0j)
actual force: n=  72 MOL[i].f[n]=  0.0199909703307
all forces: n= 

s=  0 force(s,n)=  (0.0199909703307-0j)
s=  1 force(s,n)=  (0.0199936710854-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00712079798328
all forces: n= 

s=  0 force(s,n)=  (-0.00712079798328-0j)
s=  1 force(s,n)=  (-0.00492608621331-0j)
actual force: n=  74 MOL[i].f[n]=  0.0102489898208
all forces: n= 

s=  0 force(s,n)=  (0.0102489898208-0j)
s=  1 force(s,n)=  (0.0113645754125-0j)
actual force: n=  75 MOL[i].f[n]=  0.0194286900949
all forces: n= 

s=  0 force(s,n)=  (0.0194286900949-0j)
s=  1 force(s,n)=  (0.0177952969363-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0045821887428
all forces: n= 

s=  0 force(s,n)=  (-0.0045821887428-0j)
s=  1 force(s,n)=  (-0.00173465611581-0j)
actual force: n=  77 MOL[i].f[n]=  0.00246909820212
all forces: n= 

s=  0 force(s,n)=  (0.00246909820212-0j)
s=  1 force(s,n)=  (0.00357978466827-0j)
half  4.76939284952 -1.0389762349 -0.142738222758 -113.582668717
end  4.76939284952 -2.46635846248 -0.142738222758 0.232419461214
Hopping probability matrix = 

     0.18652703     0.81347297
      1.3168959    -0.31689591
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.76939284952 -2.2663754379 -0.142738222758
n= 0 D(0,1,n)=  2.19593339184
n= 1 D(0,1,n)=  4.33531595027
n= 2 D(0,1,n)=  0.550231700932
n= 3 D(0,1,n)=  0.945800974301
n= 4 D(0,1,n)=  -0.428371251562
n= 5 D(0,1,n)=  4.41021070941
n= 6 D(0,1,n)=  2.58394349553
n= 7 D(0,1,n)=  -0.120989452534
n= 8 D(0,1,n)=  -5.42470028467
n= 9 D(0,1,n)=  -5.15356719836
n= 10 D(0,1,n)=  -7.6458312394
n= 11 D(0,1,n)=  31.9929135376
n= 12 D(0,1,n)=  4.5529830877
n= 13 D(0,1,n)=  5.7753046554
n= 14 D(0,1,n)=  -22.3116914396
n= 15 D(0,1,n)=  -6.7470387233
n= 16 D(0,1,n)=  3.06480326253
n= 17 D(0,1,n)=  -9.97803655709
n= 18 D(0,1,n)=  -2.37802631364
n= 19 D(0,1,n)=  -4.03881397023
n= 20 D(0,1,n)=  3.47257319927
n= 21 D(0,1,n)=  0.516859455313
n= 22 D(0,1,n)=  3.21065734259
n= 23 D(0,1,n)=  1.7804335403
n= 24 D(0,1,n)=  3.70296153533
n= 25 D(0,1,n)=  -2.25319381678
n= 26 D(0,1,n)=  -1.50670484634
n= 27 D(0,1,n)=  0.138142127643
n= 28 D(0,1,n)=  -0.849502189531
n= 29 D(0,1,n)=  -0.346692865921
n= 30 D(0,1,n)=  0.373280702234
n= 31 D(0,1,n)=  -1.75120953369
n= 32 D(0,1,n)=  -1.97935900542
n= 33 D(0,1,n)=  0.161062343917
n= 34 D(0,1,n)=  -6.89454006149
n= 35 D(0,1,n)=  8.07853079544
n= 36 D(0,1,n)=  -5.09005914252
n= 37 D(0,1,n)=  2.9760670453
n= 38 D(0,1,n)=  -0.815612107742
n= 39 D(0,1,n)=  -8.11284182082
n= 40 D(0,1,n)=  -0.80194234144
n= 41 D(0,1,n)=  -5.43034655232
n= 42 D(0,1,n)=  0.62046833591
n= 43 D(0,1,n)=  3.2950043165
n= 44 D(0,1,n)=  -0.815698668794
n= 45 D(0,1,n)=  20.2766123309
n= 46 D(0,1,n)=  -3.94551240405
n= 47 D(0,1,n)=  -11.9521697892
n= 48 D(0,1,n)=  26.9088818582
n= 49 D(0,1,n)=  32.0003858181
n= 50 D(0,1,n)=  0.974156416068
n= 51 D(0,1,n)=  -13.8118683789
n= 52 D(0,1,n)=  -7.78523401527
n= 53 D(0,1,n)=  -3.94858388941
n= 54 D(0,1,n)=  -29.6682577894
n= 55 D(0,1,n)=  -9.66109770265
n= 56 D(0,1,n)=  5.66967349485
n= 57 D(0,1,n)=  -1.6789239458
n= 58 D(0,1,n)=  -9.95745001688
n= 59 D(0,1,n)=  -7.80903216147
n= 60 D(0,1,n)=  11.605030407
n= 61 D(0,1,n)=  2.84403490104
n= 62 D(0,1,n)=  13.4276734982
n= 63 D(0,1,n)=  -0.118347402652
n= 64 D(0,1,n)=  0.728213458566
n= 65 D(0,1,n)=  0.502505046948
n= 66 D(0,1,n)=  2.10773468348
n= 67 D(0,1,n)=  -3.49482593685
n= 68 D(0,1,n)=  2.54399204551
n= 69 D(0,1,n)=  -4.72258269996
n= 70 D(0,1,n)=  1.25007936603
n= 71 D(0,1,n)=  -1.3151779951
n= 72 D(0,1,n)=  0.295239984264
n= 73 D(0,1,n)=  0.109170271311
n= 74 D(0,1,n)=  -0.199009586143
n= 75 D(0,1,n)=  0.496578701773
n= 76 D(0,1,n)=  0.0394775447047
n= 77 D(0,1,n)=  0.429921764687
v=  [-0.00050920338377207451, 0.00076425461314390806, -0.00034557159252471313, -0.00016870829421257219, -0.00048992537043948008, -0.00062697834503835058, 0.000564065108353795, -0.00031204577654895621, -0.00066396216166964873, -0.00013643599681327829, -0.00072395589143543738, 0.00016437210580073, -0.00016834469331530834, 0.000503079180125542, 0.00090616860987937124, 0.00090081774228314862, -0.00085364821882494355, -1.6394572351705848e-05, -0.00092711143502929524, 0.0017745787721414987, 0.0013880461509546825, -0.00095773776235299601, 0.00052836297642675379, -0.00034202913017825911, 0.0026760326233364767, 0.001958369218233268, 0.0016380513874124482, -0.0031769720507720959, 0.0021923024160668894, 0.00071864178987887423, -0.00074689480611184514, 0.00049988196862675431, -7.7496743558384736e-05, -0.00039786874190669266, 8.6573331942776556e-05, 5.5159920226132252e-05, -0.00076635172989836513, -0.00079983998066503572, 0.00084362376907410805, 0.00012047178854486807, -0.00026214936787636499, -2.8635774072285114e-05, -0.0020813586783785358, 0.0033092659699216656, -0.001313846850366074, -0.00026174315498206884, -0.00081552493254652436, -0.00010377335997815591, 0.00067288440093962211, 0.0011834644792188894, -0.00015108937012093794, 0.00025488132982625945, 0.00022706901761300317, -0.00030470910470080197, -9.322772937330922e-05, -0.00030224014584415192, -0.00044756770371771117, 0.0037565236568126215, 0.001430217143461912, -0.00036798822493449288, -8.8949936215005116e-05, -0.00081929962101400813, 0.00038051307589063765, 0.00054044534448965172, 0.0043190770305296076, 0.0019986149234540434, -0.0007107994774779178, 0.00061656294050666059, 0.00063874073696019008, -0.00012257485249019868, -0.00139838444691729, -0.00051406477660371444, 0.0014307347649533686, -0.0022750701550714922, 0.00074793459140377796, 0.0011886270722470771, 0.0030818030438886168, 0.001707085005998248]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999731
Pold_max = 1.9998879
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9998879
den_err = 1.9997466
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999879
Pold_max = 1.9999731
den_err = 1.9998975
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999964
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999911
Pold_max = 1.9999879
den_err = 1.9999966
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999911
Pold_max = 1.9999911
den_err = 1.9999954
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999752
Pold_max = 1.9999998
den_err = 0.39999907
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999071
Pold_max = 1.6005440
den_err = 0.31999293
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8801495
Pold_max = 1.4993459
den_err = 0.25598001
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5112307
Pold_max = 1.4167429
den_err = 0.18015919
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4796575
Pold_max = 1.3694859
den_err = 0.12752427
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4587195
Pold_max = 1.3200245
den_err = 0.10200398
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4446294
Pold_max = 1.3367360
den_err = 0.081665404
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4350442
Pold_max = 1.3566440
den_err = 0.065416402
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4284763
Pold_max = 1.3711689
den_err = 0.052418793
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4239632
Pold_max = 1.3817900
den_err = 0.042035050
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4208698
Pold_max = 1.3895610
den_err = 0.033745855
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4187690
Pold_max = 1.3952403
den_err = 0.027082284
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4173684
Pold_max = 1.3993778
den_err = 0.021729622
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4164649
Pold_max = 1.4023752
den_err = 0.017432154
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4159156
Pold_max = 1.4045273
den_err = 0.014046517
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4156186
Pold_max = 1.4060514
den_err = 0.011320598
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4155007
Pold_max = 1.4071089
den_err = 0.0091238263
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4155091
Pold_max = 1.4078195
den_err = 0.0073537286
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4156053
Pold_max = 1.4090453
den_err = 0.0059275262
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4157612
Pold_max = 1.4103381
den_err = 0.0047784169
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4159564
Pold_max = 1.4113915
den_err = 0.0038638342
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4161759
Pold_max = 1.4122655
den_err = 0.0032332007
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4164088
Pold_max = 1.4130036
den_err = 0.0027554708
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4166472
Pold_max = 1.4136381
den_err = 0.0023864177
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4168856
Pold_max = 1.4141922
den_err = 0.0020681481
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4171198
Pold_max = 1.4146832
den_err = 0.0017939610
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4173472
Pold_max = 1.4151237
den_err = 0.0015578579
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4175658
Pold_max = 1.4155229
den_err = 0.0013545446
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4177746
Pold_max = 1.4158878
den_err = 0.0011793970
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4179728
Pold_max = 1.4162234
den_err = 0.0010284063
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4181602
Pold_max = 1.4165336
den_err = 0.00089811651
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4183367
Pold_max = 1.4168215
den_err = 0.00078555998
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4185024
Pold_max = 1.4170892
den_err = 0.00068819615
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4186577
Pold_max = 1.4173387
den_err = 0.00060385425
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4188028
Pold_max = 1.4175714
den_err = 0.00053068195
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4189384
Pold_max = 1.4177887
den_err = 0.00046709977
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4190647
Pold_max = 1.4179915
den_err = 0.00041176119
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4191823
Pold_max = 1.4181809
den_err = 0.00036351813
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4192918
Pold_max = 1.4183576
den_err = 0.00032139125
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4193935
Pold_max = 1.4185226
den_err = 0.00028454447
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4194880
Pold_max = 1.4186764
den_err = 0.00025226337
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4195757
Pold_max = 1.4188198
den_err = 0.00022393674
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4196571
Pold_max = 1.4189535
den_err = 0.00019904098
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4197326
Pold_max = 1.4190779
den_err = 0.00017712690
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4198026
Pold_max = 1.4191938
den_err = 0.00015780855
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4198675
Pold_max = 1.4193015
den_err = 0.00014075379
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4199276
Pold_max = 1.4194017
den_err = 0.00012567627
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4199833
Pold_max = 1.4194949
den_err = 0.00011232874
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4200349
Pold_max = 1.4195814
den_err = 0.00010049730
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4200826
Pold_max = 1.4196618
den_err = 8.9996607e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4201269
Pold_max = 1.4197364
den_err = 8.0665759e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4201678
Pold_max = 1.4198056
den_err = 7.2364846e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4202057
Pold_max = 1.4198699
den_err = 6.4971995e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4202408
Pold_max = 1.4199295
den_err = 5.8380867e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4202733
Pold_max = 1.4199847
den_err = 5.2498525e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4203033
Pold_max = 1.4200359
den_err = 4.7464646e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4203311
Pold_max = 1.4200834
den_err = 4.3981327e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4203568
Pold_max = 1.4201274
den_err = 4.0746154e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4203806
Pold_max = 1.4201681
den_err = 3.7742656e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4204027
Pold_max = 1.4202059
den_err = 3.4955257e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4204230
Pold_max = 1.4202408
den_err = 3.2369268e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4204419
Pold_max = 1.4202732
den_err = 2.9970856e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4204593
Pold_max = 1.4203032
den_err = 2.7747019e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4204755
Pold_max = 1.4203309
den_err = 2.5685558e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4204904
Pold_max = 1.4203566
den_err = 2.3775042e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4205042
Pold_max = 1.4203804
den_err = 2.2004774e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4205170
Pold_max = 1.4204024
den_err = 2.0364755e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4205288
Pold_max = 1.4204227
den_err = 1.8845652e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4205397
Pold_max = 1.4204416
den_err = 1.7438756e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4205498
Pold_max = 1.4204590
den_err = 1.6135953e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4205592
Pold_max = 1.4204752
den_err = 1.4929686e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4205678
Pold_max = 1.4204901
den_err = 1.3812922e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4205758
Pold_max = 1.4205039
den_err = 1.2779121e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4205832
Pold_max = 1.4205167
den_err = 1.1822205e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4205900
Pold_max = 1.4205285
den_err = 1.0936526e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4205963
Pold_max = 1.4205394
den_err = 1.0116840e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4206022
Pold_max = 1.4205496
den_err = 9.3582795e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7860000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7280000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.14884
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3540000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.45570
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3080000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.176
actual force: n=  0 MOL[i].f[n]=  0.00680196844381
all forces: n= 

s=  0 force(s,n)=  (0.00680196844381-0j)
s=  1 force(s,n)=  (-0.010022979935-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0950164971196
all forces: n= 

s=  0 force(s,n)=  (-0.0950164971196-0j)
s=  1 force(s,n)=  (-0.0674083704723-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0294494790621
all forces: n= 

s=  0 force(s,n)=  (-0.0294494790621-0j)
s=  1 force(s,n)=  (0.00153841628305-0j)
actual force: n=  3 MOL[i].f[n]=  -0.139596549971
all forces: n= 

s=  0 force(s,n)=  (-0.139596549971-0j)
s=  1 force(s,n)=  (-0.0969579533922-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0657627380332
all forces: n= 

s=  0 force(s,n)=  (-0.0657627380332-0j)
s=  1 force(s,n)=  (-0.0569334216122-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0494990871919
all forces: n= 

s=  0 force(s,n)=  (-0.0494990871919-0j)
s=  1 force(s,n)=  (-0.0581894359764-0j)
actual force: n=  6 MOL[i].f[n]=  0.111092188882
all forces: n= 

s=  0 force(s,n)=  (0.111092188882-0j)
s=  1 force(s,n)=  (0.0516239384475-0j)
actual force: n=  7 MOL[i].f[n]=  0.0452625079125
all forces: n= 

s=  0 force(s,n)=  (0.0452625079125-0j)
s=  1 force(s,n)=  (0.0608303798794-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0081966844578
all forces: n= 

s=  0 force(s,n)=  (-0.0081966844578-0j)
s=  1 force(s,n)=  (0.0464658879949-0j)
actual force: n=  9 MOL[i].f[n]=  0.0853890965923
all forces: n= 

s=  0 force(s,n)=  (0.0853890965923-0j)
s=  1 force(s,n)=  (0.0940035576729-0j)
actual force: n=  10 MOL[i].f[n]=  0.0464402629112
all forces: n= 

s=  0 force(s,n)=  (0.0464402629112-0j)
s=  1 force(s,n)=  (0.0116796975389-0j)
actual force: n=  11 MOL[i].f[n]=  -0.00598816806001
all forces: n= 

s=  0 force(s,n)=  (-0.00598816806001-0j)
s=  1 force(s,n)=  (-0.0718190621639-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0319578304499
all forces: n= 

s=  0 force(s,n)=  (-0.0319578304499-0j)
s=  1 force(s,n)=  (-0.0926522334491-0j)
actual force: n=  13 MOL[i].f[n]=  -9.33257047797e-05
all forces: n= 

s=  0 force(s,n)=  (-9.33257047797e-05-0j)
s=  1 force(s,n)=  (-0.0157573900581-0j)
actual force: n=  14 MOL[i].f[n]=  0.0509721833212
all forces: n= 

s=  0 force(s,n)=  (0.0509721833212-0j)
s=  1 force(s,n)=  (0.0672414997401-0j)
actual force: n=  15 MOL[i].f[n]=  -0.107015097306
all forces: n= 

s=  0 force(s,n)=  (-0.107015097306-0j)
s=  1 force(s,n)=  (-0.0513326533601-0j)
actual force: n=  16 MOL[i].f[n]=  0.116250329021
all forces: n= 

s=  0 force(s,n)=  (0.116250329021-0j)
s=  1 force(s,n)=  (0.100692349407-0j)
actual force: n=  17 MOL[i].f[n]=  0.133628894914
all forces: n= 

s=  0 force(s,n)=  (0.133628894914-0j)
s=  1 force(s,n)=  (0.119017301993-0j)
actual force: n=  18 MOL[i].f[n]=  0.0389953810574
all forces: n= 

s=  0 force(s,n)=  (0.0389953810574-0j)
s=  1 force(s,n)=  (0.035876687905-0j)
actual force: n=  19 MOL[i].f[n]=  0.0079283280899
all forces: n= 

s=  0 force(s,n)=  (0.0079283280899-0j)
s=  1 force(s,n)=  (0.010782873896-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00844562944239
all forces: n= 

s=  0 force(s,n)=  (-0.00844562944239-0j)
s=  1 force(s,n)=  (-0.00856192109059-0j)
actual force: n=  21 MOL[i].f[n]=  0.00791159623731
all forces: n= 

s=  0 force(s,n)=  (0.00791159623731-0j)
s=  1 force(s,n)=  (0.00485889664269-0j)
actual force: n=  22 MOL[i].f[n]=  0.0355786078053
all forces: n= 

s=  0 force(s,n)=  (0.0355786078053-0j)
s=  1 force(s,n)=  (0.03535899741-0j)
actual force: n=  23 MOL[i].f[n]=  0.0302266648
all forces: n= 

s=  0 force(s,n)=  (0.0302266648-0j)
s=  1 force(s,n)=  (0.031268567747-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0701038133112
all forces: n= 

s=  0 force(s,n)=  (-0.0701038133112-0j)
s=  1 force(s,n)=  (-0.0659221900138-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0554967718828
all forces: n= 

s=  0 force(s,n)=  (-0.0554967718828-0j)
s=  1 force(s,n)=  (-0.0583353367108-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0180217858226
all forces: n= 

s=  0 force(s,n)=  (-0.0180217858226-0j)
s=  1 force(s,n)=  (-0.0149600156913-0j)
actual force: n=  27 MOL[i].f[n]=  -0.000398483768274
all forces: n= 

s=  0 force(s,n)=  (-0.000398483768274-0j)
s=  1 force(s,n)=  (-0.0015712913705-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0253119371713
all forces: n= 

s=  0 force(s,n)=  (-0.0253119371713-0j)
s=  1 force(s,n)=  (-0.0250559452255-0j)
actual force: n=  29 MOL[i].f[n]=  -0.00839966452554
all forces: n= 

s=  0 force(s,n)=  (-0.00839966452554-0j)
s=  1 force(s,n)=  (-0.00937656692271-0j)
actual force: n=  30 MOL[i].f[n]=  0.0877983158258
all forces: n= 

s=  0 force(s,n)=  (0.0877983158258-0j)
s=  1 force(s,n)=  (0.0859186966039-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00502050363159
all forces: n= 

s=  0 force(s,n)=  (-0.00502050363159-0j)
s=  1 force(s,n)=  (-0.00269475844983-0j)
actual force: n=  32 MOL[i].f[n]=  -0.100677851411
all forces: n= 

s=  0 force(s,n)=  (-0.100677851411-0j)
s=  1 force(s,n)=  (-0.103535837146-0j)
actual force: n=  33 MOL[i].f[n]=  0.0530243031623
all forces: n= 

s=  0 force(s,n)=  (0.0530243031623-0j)
s=  1 force(s,n)=  (0.167817750685-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0488713477866
all forces: n= 

s=  0 force(s,n)=  (-0.0488713477866-0j)
s=  1 force(s,n)=  (-0.0409330127768-0j)
actual force: n=  35 MOL[i].f[n]=  0.0513421939626
all forces: n= 

s=  0 force(s,n)=  (0.0513421939626-0j)
s=  1 force(s,n)=  (0.11036314838-0j)
actual force: n=  36 MOL[i].f[n]=  0.0300359620853
all forces: n= 

s=  0 force(s,n)=  (0.0300359620853-0j)
s=  1 force(s,n)=  (0.0110421383489-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0129583670911
all forces: n= 

s=  0 force(s,n)=  (-0.0129583670911-0j)
s=  1 force(s,n)=  (-0.0120378928622-0j)
actual force: n=  38 MOL[i].f[n]=  0.0228593543886
all forces: n= 

s=  0 force(s,n)=  (0.0228593543886-0j)
s=  1 force(s,n)=  (0.0202049523325-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0972238908124
all forces: n= 

s=  0 force(s,n)=  (-0.0972238908124-0j)
s=  1 force(s,n)=  (-0.205073560202-0j)
actual force: n=  40 MOL[i].f[n]=  0.0877928689529
all forces: n= 

s=  0 force(s,n)=  (0.0877928689529-0j)
s=  1 force(s,n)=  (0.0815255567348-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0326801049144
all forces: n= 

s=  0 force(s,n)=  (-0.0326801049144-0j)
s=  1 force(s,n)=  (-0.0925679358291-0j)
actual force: n=  42 MOL[i].f[n]=  0.0125475906869
all forces: n= 

s=  0 force(s,n)=  (0.0125475906869-0j)
s=  1 force(s,n)=  (0.0282694544177-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0357214711968
all forces: n= 

s=  0 force(s,n)=  (-0.0357214711968-0j)
s=  1 force(s,n)=  (-0.0327338774854-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0193044794909
all forces: n= 

s=  0 force(s,n)=  (-0.0193044794909-0j)
s=  1 force(s,n)=  (-0.0165798745051-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0551101439682
all forces: n= 

s=  0 force(s,n)=  (-0.0551101439682-0j)
s=  1 force(s,n)=  (-0.0151663373975-0j)
actual force: n=  46 MOL[i].f[n]=  0.0443814630132
all forces: n= 

s=  0 force(s,n)=  (0.0443814630132-0j)
s=  1 force(s,n)=  (0.0408952558497-0j)
actual force: n=  47 MOL[i].f[n]=  0.0490662616652
all forces: n= 

s=  0 force(s,n)=  (0.0490662616652-0j)
s=  1 force(s,n)=  (0.0165801368319-0j)
actual force: n=  48 MOL[i].f[n]=  0.0291096752718
all forces: n= 

s=  0 force(s,n)=  (0.0291096752718-0j)
s=  1 force(s,n)=  (0.00319049132276-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0401111645956
all forces: n= 

s=  0 force(s,n)=  (-0.0401111645956-0j)
s=  1 force(s,n)=  (-0.0310181889025-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0854126502398
all forces: n= 

s=  0 force(s,n)=  (-0.0854126502398-0j)
s=  1 force(s,n)=  (-0.0765369092542-0j)
actual force: n=  51 MOL[i].f[n]=  0.0177984903208
all forces: n= 

s=  0 force(s,n)=  (0.0177984903208-0j)
s=  1 force(s,n)=  (0.0114087682806-0j)
actual force: n=  52 MOL[i].f[n]=  -0.021218785393
all forces: n= 

s=  0 force(s,n)=  (-0.021218785393-0j)
s=  1 force(s,n)=  (-0.0214139653562-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0702303919216
all forces: n= 

s=  0 force(s,n)=  (-0.0702303919216-0j)
s=  1 force(s,n)=  (-0.0369440664126-0j)
actual force: n=  54 MOL[i].f[n]=  0.0309807522689
all forces: n= 

s=  0 force(s,n)=  (0.0309807522689-0j)
s=  1 force(s,n)=  (0.035136573036-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0442602407885
all forces: n= 

s=  0 force(s,n)=  (-0.0442602407885-0j)
s=  1 force(s,n)=  (-0.0365327736295-0j)
actual force: n=  56 MOL[i].f[n]=  0.0926855272392
all forces: n= 

s=  0 force(s,n)=  (0.0926855272392-0j)
s=  1 force(s,n)=  (0.0669889346153-0j)
actual force: n=  57 MOL[i].f[n]=  0.0256866170136
all forces: n= 

s=  0 force(s,n)=  (0.0256866170136-0j)
s=  1 force(s,n)=  (0.0290757202945-0j)
actual force: n=  58 MOL[i].f[n]=  0.0173878740457
all forces: n= 

s=  0 force(s,n)=  (0.0173878740457-0j)
s=  1 force(s,n)=  (0.0137847379629-0j)
actual force: n=  59 MOL[i].f[n]=  0.0511808886525
all forces: n= 

s=  0 force(s,n)=  (0.0511808886525-0j)
s=  1 force(s,n)=  (0.0491238597369-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0628686391531
all forces: n= 

s=  0 force(s,n)=  (-0.0628686391531-0j)
s=  1 force(s,n)=  (-0.0397345585278-0j)
actual force: n=  61 MOL[i].f[n]=  0.00418666765162
all forces: n= 

s=  0 force(s,n)=  (0.00418666765162-0j)
s=  1 force(s,n)=  (0.00431207462622-0j)
actual force: n=  62 MOL[i].f[n]=  0.0528415737455
all forces: n= 

s=  0 force(s,n)=  (0.0528415737455-0j)
s=  1 force(s,n)=  (0.0470861162596-0j)
actual force: n=  63 MOL[i].f[n]=  0.0349248800067
all forces: n= 

s=  0 force(s,n)=  (0.0349248800067-0j)
s=  1 force(s,n)=  (0.0346002380057-0j)
actual force: n=  64 MOL[i].f[n]=  0.00199787942079
all forces: n= 

s=  0 force(s,n)=  (0.00199787942079-0j)
s=  1 force(s,n)=  (0.00533705105383-0j)
actual force: n=  65 MOL[i].f[n]=  -0.014799665945
all forces: n= 

s=  0 force(s,n)=  (-0.014799665945-0j)
s=  1 force(s,n)=  (-0.015565230512-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0848958198273
all forces: n= 

s=  0 force(s,n)=  (-0.0848958198273-0j)
s=  1 force(s,n)=  (-0.0907860189873-0j)
actual force: n=  67 MOL[i].f[n]=  0.0452543040741
all forces: n= 

s=  0 force(s,n)=  (0.0452543040741-0j)
s=  1 force(s,n)=  (0.0395452144358-0j)
actual force: n=  68 MOL[i].f[n]=  -0.116567744505
all forces: n= 

s=  0 force(s,n)=  (-0.116567744505-0j)
s=  1 force(s,n)=  (-0.103910521509-0j)
actual force: n=  69 MOL[i].f[n]=  0.0494953077375
all forces: n= 

s=  0 force(s,n)=  (0.0494953077375-0j)
s=  1 force(s,n)=  (0.0495404120553-0j)
actual force: n=  70 MOL[i].f[n]=  0.010242070892
all forces: n= 

s=  0 force(s,n)=  (0.010242070892-0j)
s=  1 force(s,n)=  (0.00840418286963-0j)
actual force: n=  71 MOL[i].f[n]=  0.0253003428058
all forces: n= 

s=  0 force(s,n)=  (0.0253003428058-0j)
s=  1 force(s,n)=  (0.0252395935213-0j)
actual force: n=  72 MOL[i].f[n]=  0.0167174373473
all forces: n= 

s=  0 force(s,n)=  (0.0167174373473-0j)
s=  1 force(s,n)=  (0.0162628776294-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00609631781542
all forces: n= 

s=  0 force(s,n)=  (-0.00609631781542-0j)
s=  1 force(s,n)=  (-0.00545109303446-0j)
actual force: n=  74 MOL[i].f[n]=  0.00172219968363
all forces: n= 

s=  0 force(s,n)=  (0.00172219968363-0j)
s=  1 force(s,n)=  (0.00174460044325-0j)
actual force: n=  75 MOL[i].f[n]=  0.0108607056277
all forces: n= 

s=  0 force(s,n)=  (0.0108607056277-0j)
s=  1 force(s,n)=  (0.0105935752878-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00676369557966
all forces: n= 

s=  0 force(s,n)=  (-0.00676369557966-0j)
s=  1 force(s,n)=  (-0.0068423450879-0j)
actual force: n=  77 MOL[i].f[n]=  0.00584730181086
all forces: n= 

s=  0 force(s,n)=  (0.00584730181086-0j)
s=  1 force(s,n)=  (0.00568436113448-0j)
half  4.76601868363 -3.69375766548 -0.139596549971 -113.577576649
end  4.76601868363 -5.08972316519 -0.139596549971 0.227372030892
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.76601868363 -5.08972316519 -0.139596549971
n= 0 D(0,1,n)=  -23.4146031035
n= 1 D(0,1,n)=  24.6618044528
n= 2 D(0,1,n)=  52.8947364886
n= 3 D(0,1,n)=  69.2358072133
n= 4 D(0,1,n)=  10.9949523075
n= 5 D(0,1,n)=  -24.5923604358
n= 6 D(0,1,n)=  -12.6263479216
n= 7 D(0,1,n)=  -90.9550777399
n= 8 D(0,1,n)=  -38.3745190662
n= 9 D(0,1,n)=  -9.5520620505
n= 10 D(0,1,n)=  -0.94308182863
n= 11 D(0,1,n)=  197.874557298
n= 12 D(0,1,n)=  -47.519009563
n= 13 D(0,1,n)=  -66.1832626882
n= 14 D(0,1,n)=  -206.802231663
n= 15 D(0,1,n)=  75.585247889
n= 16 D(0,1,n)=  118.336049552
n= 17 D(0,1,n)=  -28.6086878977
n= 18 D(0,1,n)=  -20.1488326162
n= 19 D(0,1,n)=  -41.3887884941
n= 20 D(0,1,n)=  23.6471790317
n= 21 D(0,1,n)=  7.47505715757
n= 22 D(0,1,n)=  -28.0421264894
n= 23 D(0,1,n)=  -21.2153225568
n= 24 D(0,1,n)=  -36.7788860039
n= 25 D(0,1,n)=  28.6785964624
n= 26 D(0,1,n)=  22.1482158488
n= 27 D(0,1,n)=  0.397555357288
n= 28 D(0,1,n)=  -9.21403516758
n= 29 D(0,1,n)=  -5.91221717974
n= 30 D(0,1,n)=  2.98480748625
n= 31 D(0,1,n)=  7.02989943652
n= 32 D(0,1,n)=  6.34343851303
n= 33 D(0,1,n)=  -88.3759021561
n= 34 D(0,1,n)=  -2.32675822225
n= 35 D(0,1,n)=  189.671278818
n= 36 D(0,1,n)=  5.82576519471
n= 37 D(0,1,n)=  -6.78668513599
n= 38 D(0,1,n)=  18.4980833983
n= 39 D(0,1,n)=  102.144176078
n= 40 D(0,1,n)=  1.57984682335
n= 41 D(0,1,n)=  -173.456362054
n= 42 D(0,1,n)=  8.29022336139
n= 43 D(0,1,n)=  10.4139835021
n= 44 D(0,1,n)=  0.314525189923
n= 45 D(0,1,n)=  -51.5879012231
n= 46 D(0,1,n)=  95.7369743089
n= 47 D(0,1,n)=  -38.7508930088
n= 48 D(0,1,n)=  -58.0066866076
n= 49 D(0,1,n)=  -42.0700622796
n= 50 D(0,1,n)=  -6.1873457067
n= 51 D(0,1,n)=  108.578469715
n= 52 D(0,1,n)=  -41.9779722117
n= 53 D(0,1,n)=  21.2822511056
n= 54 D(0,1,n)=  -86.8449976843
n= 55 D(0,1,n)=  -26.0829786342
n= 56 D(0,1,n)=  -185.903022072
n= 57 D(0,1,n)=  90.6521483225
n= 58 D(0,1,n)=  -6.9241171864
n= 59 D(0,1,n)=  82.7788932144
n= 60 D(0,1,n)=  -31.0599602769
n= 61 D(0,1,n)=  22.4138988869
n= 62 D(0,1,n)=  9.63664793845
n= 63 D(0,1,n)=  -3.95558506485
n= 64 D(0,1,n)=  2.6975827997
n= 65 D(0,1,n)=  0.850901878639
n= 66 D(0,1,n)=  31.8326863163
n= 67 D(0,1,n)=  19.5189794777
n= 68 D(0,1,n)=  107.268093212
n= 69 D(0,1,n)=  -31.9070888646
n= 70 D(0,1,n)=  20.8711316104
n= 71 D(0,1,n)=  -4.82226831798
n= 72 D(0,1,n)=  1.2509319247
n= 73 D(0,1,n)=  -1.01957666684
n= 74 D(0,1,n)=  -2.7167046637
n= 75 D(0,1,n)=  -2.47501288013
n= 76 D(0,1,n)=  0.980823124461
n= 77 D(0,1,n)=  4.1331326881
v=  [-0.00050298993612678342, 0.00067745914574811404, -0.00037247303992849173, -0.00029622665332814735, -0.0005499981762979283, -0.00067219466576927075, 0.00066554536441847426, -0.00027069947723397901, -0.00067144965152854212, -5.8434946744005122e-05, -0.00068153373899292795, 0.00015890204679656962, -0.00019753746420187203, 0.0005029939291595313, 0.00095273057132464964, 0.0008030618191471223, -0.00074745611589389514, 0.00010567246593362035, -0.00050264422652716205, 0.0018608791287773572, 0.0012961149361224288, -0.00087161953299908109, 0.00091563839028350211, -1.3009957084861341e-05, 0.0019129481467993251, 0.001354283318745067, 0.0014418830999663574, -0.0031813095719904084, 0.0019167803664925025, 0.00062721090609651987, 0.00020879545820072523, 0.00044523346657373924, -0.0011733815736945099, -0.0003563342302390658, 4.8291875255921812e-05, 9.5376817516729296e-05, -0.00043940836801064438, -0.0009408926324598843, 0.0010924492987238914, 4.431526056631251e-05, -0.00019338026159128726, -5.4234454637948907e-05, -0.0019447773539273973, 0.0029204354789425417, -0.0015239773401543757, -0.00031208505190491882, -0.00077498344824939802, -5.8952415787391388e-05, 0.00069947544510086368, 0.0011468238180242492, -0.00022911193592593988, 0.00027113985685224708, 0.00020768612672996162, -0.00036886301351676907, -6.4927497782322317e-05, -0.00034267089632167308, -0.00036290152572308545, 0.0040361241203541974, 0.0016194852608087703, 0.00018911901048398471, -0.00014637904679313119, -0.00081547519276555652, 0.00042878268411875351, 0.00092060488958743095, 0.0043408240753761793, 0.0018375196162640221, -0.00078834993013862057, 0.00065790174579680367, 0.00053225868200901315, 0.00041618472722332225, -0.0012868988523953781, -0.00023866893243621237, 0.0016127051361025937, -0.0023414289630913419, 0.00076668084473865462, 0.0013068465453013555, 0.0030081797863641567, 0.0017707332589354584]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999743
Pold_max = 1.9998870
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9998870
den_err = 1.9997491
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999888
Pold_max = 1.9999743
den_err = 1.9998998
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999913
Pold_max = 1.9999888
den_err = 1.9999965
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999951
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999913
Pold_max = 1.9999913
den_err = 1.9999951
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999758
Pold_max = 1.9999998
den_err = 0.39999902
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999133
Pold_max = 1.6005753
den_err = 0.31999317
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8747579
Pold_max = 1.4966932
den_err = 0.25598061
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5185974
Pold_max = 1.4149993
den_err = 0.17915480
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4872883
Pold_max = 1.3675758
den_err = 0.12726468
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4664790
Pold_max = 1.3185902
den_err = 0.10177759
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4524540
Pold_max = 1.3336049
den_err = 0.081476509
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4429017
Pold_max = 1.3529793
den_err = 0.065261203
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4363496
Pold_max = 1.3670745
den_err = 0.052292141
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4318426
Pold_max = 1.3773466
den_err = 0.042001406
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4287495
Pold_max = 1.3848320
den_err = 0.033721610
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4266455
Pold_max = 1.3902763
den_err = 0.027064568
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4252397
Pold_max = 1.3956659
den_err = 0.021772356
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4243297
Pold_max = 1.4018618
den_err = 0.017548976
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4237732
Pold_max = 1.4065374
den_err = 0.014143649
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4234687
Pold_max = 1.4100959
den_err = 0.011398873
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4233433
Pold_max = 1.4128313
den_err = 0.0091870013
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4233442
Pold_max = 1.4149588
den_err = 0.0074047908
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4234332
Pold_max = 1.4166357
den_err = 0.0059688560
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4235821
Pold_max = 1.4179774
den_err = 0.0048119149
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4237707
Pold_max = 1.4190686
den_err = 0.0038797176
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4239839
Pold_max = 1.4199713
den_err = 0.0032369527
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4242109
Pold_max = 1.4207312
den_err = 0.0027490188
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4244438
Pold_max = 1.4213817
den_err = 0.0023827115
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4246769
Pold_max = 1.4219475
den_err = 0.0020665508
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4249063
Pold_max = 1.4224468
den_err = 0.0017939648
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4251292
Pold_max = 1.4228928
den_err = 0.0015590593
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4253437
Pold_max = 1.4232955
den_err = 0.0013566248
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4255486
Pold_max = 1.4236623
den_err = 0.0011821048
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4257433
Pold_max = 1.4239986
den_err = 0.0010315449
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4259274
Pold_max = 1.4243086
den_err = 0.00090153245
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4261008
Pold_max = 1.4245955
den_err = 0.00078913457
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4262638
Pold_max = 1.4248619
den_err = 0.00069183823
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4264165
Pold_max = 1.4251097
den_err = 0.00060749454
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4265593
Pold_max = 1.4253405
den_err = 0.00053426852
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4266926
Pold_max = 1.4255557
den_err = 0.00047059438
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4268170
Pold_max = 1.4257564
den_err = 0.00041513639
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4269328
Pold_max = 1.4259437
den_err = 0.00036675497
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4270406
Pold_max = 1.4261183
den_err = 0.00032447735
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4271408
Pold_max = 1.4262812
den_err = 0.00028747263
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4272339
Pold_max = 1.4264331
den_err = 0.00025503034
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4273204
Pold_max = 1.4265746
den_err = 0.00022654231
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4274006
Pold_max = 1.4267065
den_err = 0.00020148722
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4274751
Pold_max = 1.4268293
den_err = 0.00017941760
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4275441
Pold_max = 1.4269435
den_err = 0.00015994872
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4276081
Pold_max = 1.4270499
den_err = 0.00014274931
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4276675
Pold_max = 1.4271487
den_err = 0.00012753360
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4277225
Pold_max = 1.4272406
den_err = 0.00011405469
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4277734
Pold_max = 1.4273260
den_err = 0.00010209886
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4278206
Pold_max = 1.4274053
den_err = 9.1480803e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4278643
Pold_max = 1.4274789
den_err = 8.2039563e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4279048
Pold_max = 1.4275472
den_err = 7.3635085e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4279423
Pold_max = 1.4276107
den_err = 6.6145297e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4279770
Pold_max = 1.4276695
den_err = 5.9463622e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4280091
Pold_max = 1.4277240
den_err = 5.3496853e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4280388
Pold_max = 1.4277746
den_err = 4.8163350e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4280664
Pold_max = 1.4278215
den_err = 4.3464986e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4280919
Pold_max = 1.4278650
den_err = 4.0278741e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4281155
Pold_max = 1.4279053
den_err = 3.7320291e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4281373
Pold_max = 1.4279426
den_err = 3.4574297e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4281575
Pold_max = 1.4279772
den_err = 3.2026302e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4281762
Pold_max = 1.4280092
den_err = 2.9662702e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4281935
Pold_max = 1.4280388
den_err = 2.7470716e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4282095
Pold_max = 1.4280663
den_err = 2.5438357e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4282244
Pold_max = 1.4280918
den_err = 2.3554395e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4282381
Pold_max = 1.4281153
den_err = 2.1808327e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4282508
Pold_max = 1.4281371
den_err = 2.0190333e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4282625
Pold_max = 1.4281573
den_err = 1.8691250e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4282734
Pold_max = 1.4281760
den_err = 1.7302529e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4282834
Pold_max = 1.4281933
den_err = 1.6016204e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4282928
Pold_max = 1.4282093
den_err = 1.4824858e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4283014
Pold_max = 1.4282241
den_err = 1.3721586e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4283093
Pold_max = 1.4282379
den_err = 1.2699969e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4283167
Pold_max = 1.4282506
den_err = 1.1754038e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4283235
Pold_max = 1.4282623
den_err = 1.0878248e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4283298
Pold_max = 1.4282732
den_err = 1.0067451e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4283357
Pold_max = 1.4282833
den_err = 9.3168664e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8330000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7280000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.29008
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3390000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.59878
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.223
actual force: n=  0 MOL[i].f[n]=  0.0223535027261
all forces: n= 

s=  0 force(s,n)=  (0.0223535027261-0j)
s=  1 force(s,n)=  (0.00271123139504-0j)
actual force: n=  1 MOL[i].f[n]=  -0.100210719763
all forces: n= 

s=  0 force(s,n)=  (-0.100210719763-0j)
s=  1 force(s,n)=  (-0.0609001629227-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0445028519629
all forces: n= 

s=  0 force(s,n)=  (-0.0445028519629-0j)
s=  1 force(s,n)=  (-0.0052169059984-0j)
actual force: n=  3 MOL[i].f[n]=  -0.131936948281
all forces: n= 

s=  0 force(s,n)=  (-0.131936948281-0j)
s=  1 force(s,n)=  (-0.0837032263722-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0380995038259
all forces: n= 

s=  0 force(s,n)=  (-0.0380995038259-0j)
s=  1 force(s,n)=  (-0.0272516615363-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0253104423263
all forces: n= 

s=  0 force(s,n)=  (-0.0253104423263-0j)
s=  1 force(s,n)=  (-0.0362994611452-0j)
actual force: n=  6 MOL[i].f[n]=  0.0793990387067
all forces: n= 

s=  0 force(s,n)=  (0.0793990387067-0j)
s=  1 force(s,n)=  (0.0171629681958-0j)
actual force: n=  7 MOL[i].f[n]=  0.0464680181453
all forces: n= 

s=  0 force(s,n)=  (0.0464680181453-0j)
s=  1 force(s,n)=  (0.068657882188-0j)
actual force: n=  8 MOL[i].f[n]=  0.0180242137671
all forces: n= 

s=  0 force(s,n)=  (0.0180242137671-0j)
s=  1 force(s,n)=  (0.0828958077221-0j)
actual force: n=  9 MOL[i].f[n]=  0.105975614917
all forces: n= 

s=  0 force(s,n)=  (0.105975614917-0j)
s=  1 force(s,n)=  (0.11510852093-0j)
actual force: n=  10 MOL[i].f[n]=  0.0716604989591
all forces: n= 

s=  0 force(s,n)=  (0.0716604989591-0j)
s=  1 force(s,n)=  (0.0271868757868-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0106416325009
all forces: n= 

s=  0 force(s,n)=  (-0.0106416325009-0j)
s=  1 force(s,n)=  (-0.0917014924362-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0184451055345
all forces: n= 

s=  0 force(s,n)=  (-0.0184451055345-0j)
s=  1 force(s,n)=  (-0.094279923874-0j)
actual force: n=  13 MOL[i].f[n]=  -0.00344266739212
all forces: n= 

s=  0 force(s,n)=  (-0.00344266739212-0j)
s=  1 force(s,n)=  (-0.0220514276019-0j)
actual force: n=  14 MOL[i].f[n]=  0.0345970260088
all forces: n= 

s=  0 force(s,n)=  (0.0345970260088-0j)
s=  1 force(s,n)=  (0.0544744583264-0j)
actual force: n=  15 MOL[i].f[n]=  -0.106290082721
all forces: n= 

s=  0 force(s,n)=  (-0.106290082721-0j)
s=  1 force(s,n)=  (-0.0348206792308-0j)
actual force: n=  16 MOL[i].f[n]=  0.127265020216
all forces: n= 

s=  0 force(s,n)=  (0.127265020216-0j)
s=  1 force(s,n)=  (0.101239532937-0j)
actual force: n=  17 MOL[i].f[n]=  0.130863382024
all forces: n= 

s=  0 force(s,n)=  (0.130863382024-0j)
s=  1 force(s,n)=  (0.112239129552-0j)
actual force: n=  18 MOL[i].f[n]=  0.0321907138753
all forces: n= 

s=  0 force(s,n)=  (0.0321907138753-0j)
s=  1 force(s,n)=  (0.0285347983629-0j)
actual force: n=  19 MOL[i].f[n]=  -0.00227837997029
all forces: n= 

s=  0 force(s,n)=  (-0.00227837997029-0j)
s=  1 force(s,n)=  (0.00138423274312-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00907579910922
all forces: n= 

s=  0 force(s,n)=  (-0.00907579910922-0j)
s=  1 force(s,n)=  (-0.00937724146264-0j)
actual force: n=  21 MOL[i].f[n]=  0.00568699213331
all forces: n= 

s=  0 force(s,n)=  (0.00568699213331-0j)
s=  1 force(s,n)=  (0.00272778520225-0j)
actual force: n=  22 MOL[i].f[n]=  0.0179616160683
all forces: n= 

s=  0 force(s,n)=  (0.0179616160683-0j)
s=  1 force(s,n)=  (0.0180028576919-0j)
actual force: n=  23 MOL[i].f[n]=  0.0149606744447
all forces: n= 

s=  0 force(s,n)=  (0.0149606744447-0j)
s=  1 force(s,n)=  (0.0161114247074-0j)
actual force: n=  24 MOL[i].f[n]=  -0.102385420164
all forces: n= 

s=  0 force(s,n)=  (-0.102385420164-0j)
s=  1 force(s,n)=  (-0.0975931720306-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0827916592748
all forces: n= 

s=  0 force(s,n)=  (-0.0827916592748-0j)
s=  1 force(s,n)=  (-0.0861358135789-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00571749179086
all forces: n= 

s=  0 force(s,n)=  (-0.00571749179086-0j)
s=  1 force(s,n)=  (-0.00246094435424-0j)
actual force: n=  27 MOL[i].f[n]=  0.00295646628736
all forces: n= 

s=  0 force(s,n)=  (0.00295646628736-0j)
s=  1 force(s,n)=  (0.00110900367614-0j)
actual force: n=  28 MOL[i].f[n]=  -0.025704404104
all forces: n= 

s=  0 force(s,n)=  (-0.025704404104-0j)
s=  1 force(s,n)=  (-0.0253509829241-0j)
actual force: n=  29 MOL[i].f[n]=  -0.00872010423929
all forces: n= 

s=  0 force(s,n)=  (-0.00872010423929-0j)
s=  1 force(s,n)=  (-0.0101708957834-0j)
actual force: n=  30 MOL[i].f[n]=  0.0790043329654
all forces: n= 

s=  0 force(s,n)=  (0.0790043329654-0j)
s=  1 force(s,n)=  (0.0761120338506-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00387946645231
all forces: n= 

s=  0 force(s,n)=  (-0.00387946645231-0j)
s=  1 force(s,n)=  (-0.00019305230609-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0905260059805
all forces: n= 

s=  0 force(s,n)=  (-0.0905260059805-0j)
s=  1 force(s,n)=  (-0.0948361967993-0j)
actual force: n=  33 MOL[i].f[n]=  0.0803751681723
all forces: n= 

s=  0 force(s,n)=  (0.0803751681723-0j)
s=  1 force(s,n)=  (0.195264683781-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0590714349182
all forces: n= 

s=  0 force(s,n)=  (-0.0590714349182-0j)
s=  1 force(s,n)=  (-0.0512093251756-0j)
actual force: n=  35 MOL[i].f[n]=  0.0363491028102
all forces: n= 

s=  0 force(s,n)=  (0.0363491028102-0j)
s=  1 force(s,n)=  (0.0923698195429-0j)
actual force: n=  36 MOL[i].f[n]=  0.0236898954366
all forces: n= 

s=  0 force(s,n)=  (0.0236898954366-0j)
s=  1 force(s,n)=  (0.00656552204648-0j)
actual force: n=  37 MOL[i].f[n]=  -0.00233625666969
all forces: n= 

s=  0 force(s,n)=  (-0.00233625666969-0j)
s=  1 force(s,n)=  (-0.00249317024485-0j)
actual force: n=  38 MOL[i].f[n]=  0.0205309777472
all forces: n= 

s=  0 force(s,n)=  (0.0205309777472-0j)
s=  1 force(s,n)=  (0.0185508100037-0j)
actual force: n=  39 MOL[i].f[n]=  -0.13251145499
all forces: n= 

s=  0 force(s,n)=  (-0.13251145499-0j)
s=  1 force(s,n)=  (-0.241922431642-0j)
actual force: n=  40 MOL[i].f[n]=  0.153978913433
all forces: n= 

s=  0 force(s,n)=  (0.153978913433-0j)
s=  1 force(s,n)=  (0.143061795092-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0299535874125
all forces: n= 

s=  0 force(s,n)=  (-0.0299535874125-0j)
s=  1 force(s,n)=  (-0.0888514177315-0j)
actual force: n=  42 MOL[i].f[n]=  0.0459658931924
all forces: n= 

s=  0 force(s,n)=  (0.0459658931924-0j)
s=  1 force(s,n)=  (0.0617928087087-0j)
actual force: n=  43 MOL[i].f[n]=  -0.105358748603
all forces: n= 

s=  0 force(s,n)=  (-0.105358748603-0j)
s=  1 force(s,n)=  (-0.0995110176609-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0219591551251
all forces: n= 

s=  0 force(s,n)=  (-0.0219591551251-0j)
s=  1 force(s,n)=  (-0.0203223057963-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0345471703229
all forces: n= 

s=  0 force(s,n)=  (-0.0345471703229-0j)
s=  1 force(s,n)=  (0.00188841697039-0j)
actual force: n=  46 MOL[i].f[n]=  0.0509545939622
all forces: n= 

s=  0 force(s,n)=  (0.0509545939622-0j)
s=  1 force(s,n)=  (0.0573191191888-0j)
actual force: n=  47 MOL[i].f[n]=  0.050627191911
all forces: n= 

s=  0 force(s,n)=  (0.050627191911-0j)
s=  1 force(s,n)=  (0.0355607874944-0j)
actual force: n=  48 MOL[i].f[n]=  0.0142183265729
all forces: n= 

s=  0 force(s,n)=  (0.0142183265729-0j)
s=  1 force(s,n)=  (-0.00155917688767-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0447982950901
all forces: n= 

s=  0 force(s,n)=  (-0.0447982950901-0j)
s=  1 force(s,n)=  (-0.0371033519292-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0651677514902
all forces: n= 

s=  0 force(s,n)=  (-0.0651677514902-0j)
s=  1 force(s,n)=  (-0.0583368772911-0j)
actual force: n=  51 MOL[i].f[n]=  0.0209501563495
all forces: n= 

s=  0 force(s,n)=  (0.0209501563495-0j)
s=  1 force(s,n)=  (0.0136147779831-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0211129952499
all forces: n= 

s=  0 force(s,n)=  (-0.0211129952499-0j)
s=  1 force(s,n)=  (-0.0247093865662-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0378748366414
all forces: n= 

s=  0 force(s,n)=  (-0.0378748366414-0j)
s=  1 force(s,n)=  (-0.0237108870996-0j)
actual force: n=  54 MOL[i].f[n]=  0.0448320100166
all forces: n= 

s=  0 force(s,n)=  (0.0448320100166-0j)
s=  1 force(s,n)=  (0.0496860978155-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0411073441031
all forces: n= 

s=  0 force(s,n)=  (-0.0411073441031-0j)
s=  1 force(s,n)=  (-0.0380100092063-0j)
actual force: n=  56 MOL[i].f[n]=  0.0987492444911
all forces: n= 

s=  0 force(s,n)=  (0.0987492444911-0j)
s=  1 force(s,n)=  (0.0866408647605-0j)
actual force: n=  57 MOL[i].f[n]=  0.0147831204814
all forces: n= 

s=  0 force(s,n)=  (0.0147831204814-0j)
s=  1 force(s,n)=  (0.0183832324543-0j)
actual force: n=  58 MOL[i].f[n]=  0.015587595889
all forces: n= 

s=  0 force(s,n)=  (0.015587595889-0j)
s=  1 force(s,n)=  (0.012224569127-0j)
actual force: n=  59 MOL[i].f[n]=  0.0364480846003
all forces: n= 

s=  0 force(s,n)=  (0.0364480846003-0j)
s=  1 force(s,n)=  (0.0344721342402-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0552066876599
all forces: n= 

s=  0 force(s,n)=  (-0.0552066876599-0j)
s=  1 force(s,n)=  (-0.0448156711061-0j)
actual force: n=  61 MOL[i].f[n]=  0.00649888590365
all forces: n= 

s=  0 force(s,n)=  (0.00649888590365-0j)
s=  1 force(s,n)=  (0.00350716169893-0j)
actual force: n=  62 MOL[i].f[n]=  0.0398119448581
all forces: n= 

s=  0 force(s,n)=  (0.0398119448581-0j)
s=  1 force(s,n)=  (0.037432877658-0j)
actual force: n=  63 MOL[i].f[n]=  0.0118588079981
all forces: n= 

s=  0 force(s,n)=  (0.0118588079981-0j)
s=  1 force(s,n)=  (0.0111498988716-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00218376014954
all forces: n= 

s=  0 force(s,n)=  (-0.00218376014954-0j)
s=  1 force(s,n)=  (0.00158810352495-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0284218121531
all forces: n= 

s=  0 force(s,n)=  (-0.0284218121531-0j)
s=  1 force(s,n)=  (-0.0292551684258-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0628435055942
all forces: n= 

s=  0 force(s,n)=  (-0.0628435055942-0j)
s=  1 force(s,n)=  (-0.0628342378229-0j)
actual force: n=  67 MOL[i].f[n]=  0.043744120757
all forces: n= 

s=  0 force(s,n)=  (0.043744120757-0j)
s=  1 force(s,n)=  (0.0442570370859-0j)
actual force: n=  68 MOL[i].f[n]=  -0.127440306881
all forces: n= 

s=  0 force(s,n)=  (-0.127440306881-0j)
s=  1 force(s,n)=  (-0.124110488736-0j)
actual force: n=  69 MOL[i].f[n]=  0.0445620261576
all forces: n= 

s=  0 force(s,n)=  (0.0445620261576-0j)
s=  1 force(s,n)=  (0.0447736602902-0j)
actual force: n=  70 MOL[i].f[n]=  0.0116256628501
all forces: n= 

s=  0 force(s,n)=  (0.0116256628501-0j)
s=  1 force(s,n)=  (0.0102237684846-0j)
actual force: n=  71 MOL[i].f[n]=  0.022896274761
all forces: n= 

s=  0 force(s,n)=  (0.022896274761-0j)
s=  1 force(s,n)=  (0.0228771214362-0j)
actual force: n=  72 MOL[i].f[n]=  0.012709243191
all forces: n= 

s=  0 force(s,n)=  (0.012709243191-0j)
s=  1 force(s,n)=  (0.0121751675832-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00487036336027
all forces: n= 

s=  0 force(s,n)=  (-0.00487036336027-0j)
s=  1 force(s,n)=  (-0.00449050045382-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00738905664302
all forces: n= 

s=  0 force(s,n)=  (-0.00738905664302-0j)
s=  1 force(s,n)=  (-0.00737649143334-0j)
actual force: n=  75 MOL[i].f[n]=  0.0026550660874
all forces: n= 

s=  0 force(s,n)=  (0.0026550660874-0j)
s=  1 force(s,n)=  (0.00276791084869-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00849892725793
all forces: n= 

s=  0 force(s,n)=  (-0.00849892725793-0j)
s=  1 force(s,n)=  (-0.00924307344209-0j)
actual force: n=  77 MOL[i].f[n]=  0.00884271683353
all forces: n= 

s=  0 force(s,n)=  (0.00884271683353-0j)
s=  1 force(s,n)=  (0.00840153904909-0j)
half  4.76009415057 -6.48568866491 -0.131936948281 -113.569217986
end  4.76009415057 -7.80505814771 -0.131936948281 0.219266310438
Hopping probability matrix = 

     0.42081441     0.57918559
     0.25967017     0.74032983
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.76009415057 -7.80505814771 -0.131936948281
n= 0 D(0,1,n)=  0.297951970279
n= 1 D(0,1,n)=  3.89681406464
n= 2 D(0,1,n)=  2.07715689981
n= 3 D(0,1,n)=  -0.506796221419
n= 4 D(0,1,n)=  -2.93156541955
n= 5 D(0,1,n)=  -10.0192009926
n= 6 D(0,1,n)=  5.64716744941
n= 7 D(0,1,n)=  -4.38688968896
n= 8 D(0,1,n)=  2.90576911482
n= 9 D(0,1,n)=  -20.2753477114
n= 10 D(0,1,n)=  4.49683856292
n= 11 D(0,1,n)=  -13.6093694831
n= 12 D(0,1,n)=  28.172545285
n= 13 D(0,1,n)=  10.069978513
n= 14 D(0,1,n)=  22.2349990529
n= 15 D(0,1,n)=  -8.91494629957
n= 16 D(0,1,n)=  2.03137192651
n= 17 D(0,1,n)=  -10.0844084365
n= 18 D(0,1,n)=  -3.87900823514
n= 19 D(0,1,n)=  -4.8570356179
n= 20 D(0,1,n)=  3.91984260544
n= 21 D(0,1,n)=  -0.577780396984
n= 22 D(0,1,n)=  -7.06889775158
n= 23 D(0,1,n)=  -6.71834551963
n= 24 D(0,1,n)=  -0.0715994123381
n= 25 D(0,1,n)=  -2.32812116261
n= 26 D(0,1,n)=  1.12263612851
n= 27 D(0,1,n)=  0.427992132664
n= 28 D(0,1,n)=  -0.70527631403
n= 29 D(0,1,n)=  0.0349650426437
n= 30 D(0,1,n)=  -0.705983681894
n= 31 D(0,1,n)=  1.26533961872
n= 32 D(0,1,n)=  5.07345696821
n= 33 D(0,1,n)=  -3.64063679494
n= 34 D(0,1,n)=  -8.99466932226
n= 35 D(0,1,n)=  22.9254633007
n= 36 D(0,1,n)=  -0.944089058905
n= 37 D(0,1,n)=  1.52495466813
n= 38 D(0,1,n)=  1.67122306823
n= 39 D(0,1,n)=  -4.72594421987
n= 40 D(0,1,n)=  0.611004928793
n= 41 D(0,1,n)=  -29.0980452324
n= 42 D(0,1,n)=  1.10111131058
n= 43 D(0,1,n)=  0.59574710643
n= 44 D(0,1,n)=  -0.535260445703
n= 45 D(0,1,n)=  9.07084848668
n= 46 D(0,1,n)=  14.3669021352
n= 47 D(0,1,n)=  14.0651233566
n= 48 D(0,1,n)=  12.1683405044
n= 49 D(0,1,n)=  -1.21190166461
n= 50 D(0,1,n)=  16.8755889976
n= 51 D(0,1,n)=  0.13269634426
n= 52 D(0,1,n)=  -2.88657229188
n= 53 D(0,1,n)=  0.566549652362
n= 54 D(0,1,n)=  6.03540270922
n= 55 D(0,1,n)=  0.0431660008396
n= 56 D(0,1,n)=  -11.0891444984
n= 57 D(0,1,n)=  0.0860947213242
n= 58 D(0,1,n)=  -4.46058341599
n= 59 D(0,1,n)=  -7.8625656036
n= 60 D(0,1,n)=  -18.1661612545
n= 61 D(0,1,n)=  0.557683981796
n= 62 D(0,1,n)=  -7.57339149416
n= 63 D(0,1,n)=  -0.346620716553
n= 64 D(0,1,n)=  -0.367195382097
n= 65 D(0,1,n)=  0.54478798157
n= 66 D(0,1,n)=  7.59095589703
n= 67 D(0,1,n)=  -1.86819248616
n= 68 D(0,1,n)=  4.79967859137
n= 69 D(0,1,n)=  -8.94217288222
n= 70 D(0,1,n)=  2.58133011257
n= 71 D(0,1,n)=  -3.28627994923
n= 72 D(0,1,n)=  0.478583186464
n= 73 D(0,1,n)=  -0.0151495348615
n= 74 D(0,1,n)=  0.395599409727
n= 75 D(0,1,n)=  0.487396888288
n= 76 D(0,1,n)=  0.0409184329702
n= 77 D(0,1,n)=  0.663171484835
v=  [-0.000482570506071373, 0.0005859188709165876, -0.00041312541034484016, -0.00041674813580691437, -0.00058480122989770485, -0.00069531519471212647, 0.00073807462916973706, -0.00022825197099932221, -0.00065498493112964339, 3.8371432233859147e-05, -0.00061607345904661894, 0.00014918115100716399, -0.00021438665991594001, 0.0004998491286833446, 0.00098433418894867757, 0.00070596818078948393, -0.00063120233631216549, 0.00022521326939470239, -0.00015224625405381158, 0.0018360788175694589, 0.0011973242842977375, -0.00080971626112074312, 0.0011111517261182793, 0.00014983793788740979, 0.00079847632193566823, 0.00045309083013068735, 0.001379647837371392, -0.0031491282479977636, 0.0016369862893386824, 0.00053229201560419401, 0.0010687626585217432, 0.00040300522695062405, -0.0021587629192135744, -0.00029337548941364634, 2.020579708175345e-06, 0.00012384946392109876, -0.00018154234611249213, -0.00096632293523006216, 0.0013159303002133885, -5.9482399094274024e-05, -7.2766908936993259e-05, -7.7697424477750514e-05, -0.0014444356765129858, 0.0017735987844928987, -0.0017630041434389078, -0.00034364312746314418, -0.00072843755429436222, -1.2705596360690788e-05, 0.00071246357177244047, 0.0011059015668494143, -0.00028864123474448174, 0.0002902773610488201, 0.00018839987280152071, -0.00040346083861538646, -2.3974448768299405e-05, -0.00038022154545093017, -0.00027269627620939239, 0.0041970393291187466, 0.0017891572356643691, 0.00058585873467755217, -0.00019680913424187195, -0.00080953860431345686, 0.00046515001470502529, 0.0010496887705660207, 0.004317053706948462, 0.0015281463792793501, -0.00084575608176693266, 0.00069786103204726017, 0.00041584478193737678, 0.00090124522247732374, -0.0011603527712151164, 1.0558477820407657e-05, 0.0017510460583654696, -0.0023944431787206785, 0.00068625049217696033, 0.001335747108905221, 0.0029156684214124446, 0.0018669867953318125]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999755
Pold_max = 1.9998847
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9998847
den_err = 1.9997419
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999897
Pold_max = 1.9999755
den_err = 1.9999065
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999962
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999915
Pold_max = 1.9999897
den_err = 1.9999964
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999949
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999915
Pold_max = 1.9999915
den_err = 1.9999949
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999764
Pold_max = 1.9999998
den_err = 0.39999897
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999190
Pold_max = 1.6006091
den_err = 0.31999339
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8758666
Pold_max = 1.4950960
den_err = 0.25598119
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5251151
Pold_max = 1.4132301
den_err = 0.17942782
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4937189
Pold_max = 1.3645577
den_err = 0.12697529
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4728651
Pold_max = 1.3158269
den_err = 0.10152944
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4588185
Pold_max = 1.3325336
den_err = 0.081270970
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4492574
Pold_max = 1.3517399
den_err = 0.065092857
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4427031
Pold_max = 1.3656906
den_err = 0.052242224
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4381968
Pold_max = 1.3758406
den_err = 0.041970778
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4351055
Pold_max = 1.3832245
den_err = 0.033737558
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4330030
Pold_max = 1.3929194
den_err = 0.027204354
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4315981
Pold_max = 1.4013566
den_err = 0.021930246
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4306884
Pold_max = 1.4076859
den_err = 0.017675898
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4301312
Pold_max = 1.4124684
den_err = 0.014245880
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4298255
Pold_max = 1.4161124
den_err = 0.011481372
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4296982
Pold_max = 1.4189161
den_err = 0.0092536980
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4296970
Pold_max = 1.4210980
den_err = 0.0074588075
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4297834
Pold_max = 1.4228180
den_err = 0.0060126789
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4299297
Pold_max = 1.4241938
den_err = 0.0048475282
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4301155
Pold_max = 1.4253117
den_err = 0.0039087081
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4303259
Pold_max = 1.4262353
den_err = 0.0032422559
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4305501
Pold_max = 1.4270114
den_err = 0.0027428131
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4307803
Pold_max = 1.4276743
den_err = 0.0023800398
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4310109
Pold_max = 1.4282494
den_err = 0.0020665700
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4312378
Pold_max = 1.4287556
den_err = 0.0017960059
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4314583
Pold_max = 1.4292067
den_err = 0.0015625932
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4316706
Pold_max = 1.4296129
den_err = 0.0013612341
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4318735
Pold_max = 1.4299820
den_err = 0.0011874618
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4320663
Pold_max = 1.4303197
den_err = 0.0010373931
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4322486
Pold_max = 1.4306305
den_err = 0.00090767253
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4324204
Pold_max = 1.4309176
den_err = 0.00079541247
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4325819
Pold_max = 1.4311838
den_err = 0.00069813599
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4327333
Pold_max = 1.4314311
den_err = 0.00061372289
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4328749
Pold_max = 1.4316613
den_err = 0.00054036090
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4330071
Pold_max = 1.4318757
den_err = 0.00047650223
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4331305
Pold_max = 1.4320755
den_err = 0.00042082535
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4332454
Pold_max = 1.4322618
den_err = 0.00037220181
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4333524
Pold_max = 1.4324356
den_err = 0.00032966761
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4334519
Pold_max = 1.4325975
den_err = 0.00029239864
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4335444
Pold_max = 1.4327485
den_err = 0.00025968970
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4336303
Pold_max = 1.4328892
den_err = 0.00023093664
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4337101
Pold_max = 1.4330203
den_err = 0.00020562118
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4337841
Pold_max = 1.4331423
den_err = 0.00018329810
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4338528
Pold_max = 1.4332558
den_err = 0.00016358432
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4339165
Pold_max = 1.4333615
den_err = 0.00014614969
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4339756
Pold_max = 1.4334598
den_err = 0.00013070921
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4340304
Pold_max = 1.4335511
den_err = 0.00011701641
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4340811
Pold_max = 1.4336360
den_err = 0.00010485779
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4341281
Pold_max = 1.4337149
den_err = 9.4048039e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4341717
Pold_max = 1.4337881
den_err = 8.4426085e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4342121
Pold_max = 1.4338561
den_err = 7.5851640e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4342495
Pold_max = 1.4339192
den_err = 6.8202319e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4342841
Pold_max = 1.4339778
den_err = 6.1371174e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4343162
Pold_max = 1.4340322
den_err = 5.5264586e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4343460
Pold_max = 1.4340826
den_err = 4.9800480e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4343735
Pold_max = 1.4341293
den_err = 4.4906777e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4343990
Pold_max = 1.4341726
den_err = 4.0520087e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4344226
Pold_max = 1.4342128
den_err = 3.7236572e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4344444
Pold_max = 1.4342500
den_err = 3.4510528e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4344647
Pold_max = 1.4342845
den_err = 3.1980358e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4344834
Pold_max = 1.4343165
den_err = 2.9632616e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4345008
Pold_max = 1.4343462
den_err = 2.7454674e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4345169
Pold_max = 1.4343736
den_err = 2.5434692e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4345317
Pold_max = 1.4343990
den_err = 2.3561582e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4345455
Pold_max = 1.4344226
den_err = 2.1824971e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4345583
Pold_max = 1.4344444
den_err = 2.0215167e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4345701
Pold_max = 1.4344646
den_err = 1.8723122e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4345810
Pold_max = 1.4344834
den_err = 1.7340398e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4345911
Pold_max = 1.4345007
den_err = 1.6059130e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4346005
Pold_max = 1.4345168
den_err = 1.4871995e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4346092
Pold_max = 1.4345316
den_err = 1.3772174e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4346172
Pold_max = 1.4345454
den_err = 1.2753329e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4346247
Pold_max = 1.4345582
den_err = 1.1809565e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4346315
Pold_max = 1.4345700
den_err = 1.0935403e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4346379
Pold_max = 1.4345809
den_err = 1.0125756e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4346438
Pold_max = 1.4345910
den_err = 9.3759003e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8170000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.33997
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3380000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.65029
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.222
actual force: n=  0 MOL[i].f[n]=  0.0391992754227
all forces: n= 

s=  0 force(s,n)=  (0.0391992754227-0j)
s=  1 force(s,n)=  (0.0200361842048-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0995961954192
all forces: n= 

s=  0 force(s,n)=  (-0.0995961954192-0j)
s=  1 force(s,n)=  (-0.0559900782688-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0566108860579
all forces: n= 

s=  0 force(s,n)=  (-0.0566108860579-0j)
s=  1 force(s,n)=  (-0.0161414436928-0j)
actual force: n=  3 MOL[i].f[n]=  -0.120040636267
all forces: n= 

s=  0 force(s,n)=  (-0.120040636267-0j)
s=  1 force(s,n)=  (-0.0762653310257-0j)
actual force: n=  4 MOL[i].f[n]=  -0.00654391722625
all forces: n= 

s=  0 force(s,n)=  (-0.00654391722625-0j)
s=  1 force(s,n)=  (0.00305780464946-0j)
actual force: n=  5 MOL[i].f[n]=  -0.000787030858369
all forces: n= 

s=  0 force(s,n)=  (-0.000787030858369-0j)
s=  1 force(s,n)=  (-0.0112900894139-0j)
actual force: n=  6 MOL[i].f[n]=  0.0453432946346
all forces: n= 

s=  0 force(s,n)=  (0.0453432946346-0j)
s=  1 force(s,n)=  (-0.0112029556086-0j)
actual force: n=  7 MOL[i].f[n]=  0.0455179706727
all forces: n= 

s=  0 force(s,n)=  (0.0455179706727-0j)
s=  1 force(s,n)=  (0.0702201787099-0j)
actual force: n=  8 MOL[i].f[n]=  0.0432008882079
all forces: n= 

s=  0 force(s,n)=  (0.0432008882079-0j)
s=  1 force(s,n)=  (0.106439875578-0j)
actual force: n=  9 MOL[i].f[n]=  0.106113609395
all forces: n= 

s=  0 force(s,n)=  (0.106113609395-0j)
s=  1 force(s,n)=  (0.114053194314-0j)
actual force: n=  10 MOL[i].f[n]=  0.0799625064927
all forces: n= 

s=  0 force(s,n)=  (0.0799625064927-0j)
s=  1 force(s,n)=  (0.0348862600402-0j)
actual force: n=  11 MOL[i].f[n]=  -0.00720089608493
all forces: n= 

s=  0 force(s,n)=  (-0.00720089608493-0j)
s=  1 force(s,n)=  (-0.0876649599119-0j)
actual force: n=  12 MOL[i].f[n]=  -0.00555998693681
all forces: n= 

s=  0 force(s,n)=  (-0.00555998693681-0j)
s=  1 force(s,n)=  (-0.0798119022434-0j)
actual force: n=  13 MOL[i].f[n]=  -0.00985134758963
all forces: n= 

s=  0 force(s,n)=  (-0.00985134758963-0j)
s=  1 force(s,n)=  (-0.026519649408-0j)
actual force: n=  14 MOL[i].f[n]=  0.0129878711711
all forces: n= 

s=  0 force(s,n)=  (0.0129878711711-0j)
s=  1 force(s,n)=  (0.0321322491249-0j)
actual force: n=  15 MOL[i].f[n]=  -0.090501383954
all forces: n= 

s=  0 force(s,n)=  (-0.090501383954-0j)
s=  1 force(s,n)=  (-0.0186988681476-0j)
actual force: n=  16 MOL[i].f[n]=  0.133977875462
all forces: n= 

s=  0 force(s,n)=  (0.133977875462-0j)
s=  1 force(s,n)=  (0.100445795266-0j)
actual force: n=  17 MOL[i].f[n]=  0.103083280766
all forces: n= 

s=  0 force(s,n)=  (0.103083280766-0j)
s=  1 force(s,n)=  (0.0838102890402-0j)
actual force: n=  18 MOL[i].f[n]=  0.0232580658564
all forces: n= 

s=  0 force(s,n)=  (0.0232580658564-0j)
s=  1 force(s,n)=  (0.0194727966826-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0154019153955
all forces: n= 

s=  0 force(s,n)=  (-0.0154019153955-0j)
s=  1 force(s,n)=  (-0.0115040816518-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00935266214671
all forces: n= 

s=  0 force(s,n)=  (-0.00935266214671-0j)
s=  1 force(s,n)=  (-0.00976224731306-0j)
actual force: n=  21 MOL[i].f[n]=  0.00342834180828
all forces: n= 

s=  0 force(s,n)=  (0.00342834180828-0j)
s=  1 force(s,n)=  (0.000759793921842-0j)
actual force: n=  22 MOL[i].f[n]=  -0.00214297180019
all forces: n= 

s=  0 force(s,n)=  (-0.00214297180019-0j)
s=  1 force(s,n)=  (-0.00207072338615-0j)
actual force: n=  23 MOL[i].f[n]=  -0.00208428757299
all forces: n= 

s=  0 force(s,n)=  (-0.00208428757299-0j)
s=  1 force(s,n)=  (-0.000816033080964-0j)
actual force: n=  24 MOL[i].f[n]=  -0.114295879858
all forces: n= 

s=  0 force(s,n)=  (-0.114295879858-0j)
s=  1 force(s,n)=  (-0.1094112843-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0927415250336
all forces: n= 

s=  0 force(s,n)=  (-0.0927415250336-0j)
s=  1 force(s,n)=  (-0.0961053686331-0j)
actual force: n=  26 MOL[i].f[n]=  -0.000606939291869
all forces: n= 

s=  0 force(s,n)=  (-0.000606939291869-0j)
s=  1 force(s,n)=  (0.00249204889137-0j)
actual force: n=  27 MOL[i].f[n]=  0.00772953235332
all forces: n= 

s=  0 force(s,n)=  (0.00772953235332-0j)
s=  1 force(s,n)=  (0.00556479485686-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0230979569108
all forces: n= 

s=  0 force(s,n)=  (-0.0230979569108-0j)
s=  1 force(s,n)=  (-0.0227365803359-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0051567375642
all forces: n= 

s=  0 force(s,n)=  (-0.0051567375642-0j)
s=  1 force(s,n)=  (-0.00669727068075-0j)
actual force: n=  30 MOL[i].f[n]=  0.0548785305672
all forces: n= 

s=  0 force(s,n)=  (0.0548785305672-0j)
s=  1 force(s,n)=  (0.0516291007987-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00100517862332
all forces: n= 

s=  0 force(s,n)=  (-0.00100517862332-0j)
s=  1 force(s,n)=  (0.00325641262878-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0569070481845
all forces: n= 

s=  0 force(s,n)=  (-0.0569070481845-0j)
s=  1 force(s,n)=  (-0.061962956026-0j)
actual force: n=  33 MOL[i].f[n]=  0.106183735714
all forces: n= 

s=  0 force(s,n)=  (0.106183735714-0j)
s=  1 force(s,n)=  (0.218090033299-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0698616229913
all forces: n= 

s=  0 force(s,n)=  (-0.0698616229913-0j)
s=  1 force(s,n)=  (-0.061763326447-0j)
actual force: n=  35 MOL[i].f[n]=  0.0203550580133
all forces: n= 

s=  0 force(s,n)=  (0.0203550580133-0j)
s=  1 force(s,n)=  (0.0797174498166-0j)
actual force: n=  36 MOL[i].f[n]=  0.015598880521
all forces: n= 

s=  0 force(s,n)=  (0.015598880521-0j)
s=  1 force(s,n)=  (-0.00017581460747-0j)
actual force: n=  37 MOL[i].f[n]=  0.0101055934898
all forces: n= 

s=  0 force(s,n)=  (0.0101055934898-0j)
s=  1 force(s,n)=  (0.00891701165-0j)
actual force: n=  38 MOL[i].f[n]=  0.0179261105389
all forces: n= 

s=  0 force(s,n)=  (0.0179261105389-0j)
s=  1 force(s,n)=  (0.015785919962-0j)
actual force: n=  39 MOL[i].f[n]=  -0.155408594499
all forces: n= 

s=  0 force(s,n)=  (-0.155408594499-0j)
s=  1 force(s,n)=  (-0.266203950942-0j)
actual force: n=  40 MOL[i].f[n]=  0.198696552274
all forces: n= 

s=  0 force(s,n)=  (0.198696552274-0j)
s=  1 force(s,n)=  (0.187347709906-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0235559750833
all forces: n= 

s=  0 force(s,n)=  (-0.0235559750833-0j)
s=  1 force(s,n)=  (-0.0838373538866-0j)
actual force: n=  42 MOL[i].f[n]=  0.0686104178501
all forces: n= 

s=  0 force(s,n)=  (0.0686104178501-0j)
s=  1 force(s,n)=  (0.0849863674157-0j)
actual force: n=  43 MOL[i].f[n]=  -0.154116161336
all forces: n= 

s=  0 force(s,n)=  (-0.154116161336-0j)
s=  1 force(s,n)=  (-0.148447626624-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0252813413021
all forces: n= 

s=  0 force(s,n)=  (-0.0252813413021-0j)
s=  1 force(s,n)=  (-0.0241623719525-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0130820562954
all forces: n= 

s=  0 force(s,n)=  (-0.0130820562954-0j)
s=  1 force(s,n)=  (0.0232993294407-0j)
actual force: n=  46 MOL[i].f[n]=  0.0560735371817
all forces: n= 

s=  0 force(s,n)=  (0.0560735371817-0j)
s=  1 force(s,n)=  (0.0636649873419-0j)
actual force: n=  47 MOL[i].f[n]=  0.0501558487623
all forces: n= 

s=  0 force(s,n)=  (0.0501558487623-0j)
s=  1 force(s,n)=  (0.0361764445861-0j)
actual force: n=  48 MOL[i].f[n]=  -0.00101442454978
all forces: n= 

s=  0 force(s,n)=  (-0.00101442454978-0j)
s=  1 force(s,n)=  (-0.0159938362899-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0483148568804
all forces: n= 

s=  0 force(s,n)=  (-0.0483148568804-0j)
s=  1 force(s,n)=  (-0.0399702998093-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0374487950522
all forces: n= 

s=  0 force(s,n)=  (-0.0374487950522-0j)
s=  1 force(s,n)=  (-0.0309280741472-0j)
actual force: n=  51 MOL[i].f[n]=  0.0224916449153
all forces: n= 

s=  0 force(s,n)=  (0.0224916449153-0j)
s=  1 force(s,n)=  (0.0150660163699-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0195864728783
all forces: n= 

s=  0 force(s,n)=  (-0.0195864728783-0j)
s=  1 force(s,n)=  (-0.023188206885-0j)
actual force: n=  53 MOL[i].f[n]=  -0.00295558079034
all forces: n= 

s=  0 force(s,n)=  (-0.00295558079034-0j)
s=  1 force(s,n)=  (0.00956801932379-0j)
actual force: n=  54 MOL[i].f[n]=  0.0637382720556
all forces: n= 

s=  0 force(s,n)=  (0.0637382720556-0j)
s=  1 force(s,n)=  (0.0689920943477-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0363614146521
all forces: n= 

s=  0 force(s,n)=  (-0.0363614146521-0j)
s=  1 force(s,n)=  (-0.0340385366923-0j)
actual force: n=  56 MOL[i].f[n]=  0.102706675099
all forces: n= 

s=  0 force(s,n)=  (0.102706675099-0j)
s=  1 force(s,n)=  (0.0903166236154-0j)
actual force: n=  57 MOL[i].f[n]=  0.00242673897975
all forces: n= 

s=  0 force(s,n)=  (0.00242673897975-0j)
s=  1 force(s,n)=  (0.00613121513661-0j)
actual force: n=  58 MOL[i].f[n]=  0.0130500682696
all forces: n= 

s=  0 force(s,n)=  (0.0130500682696-0j)
s=  1 force(s,n)=  (0.00984924635959-0j)
actual force: n=  59 MOL[i].f[n]=  0.0148731833503
all forces: n= 

s=  0 force(s,n)=  (0.0148731833503-0j)
s=  1 force(s,n)=  (0.0127706938663-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0459850518688
all forces: n= 

s=  0 force(s,n)=  (-0.0459850518688-0j)
s=  1 force(s,n)=  (-0.0373268630117-0j)
actual force: n=  61 MOL[i].f[n]=  0.0092558009486
all forces: n= 

s=  0 force(s,n)=  (0.0092558009486-0j)
s=  1 force(s,n)=  (0.00502800751697-0j)
actual force: n=  62 MOL[i].f[n]=  0.024701885477
all forces: n= 

s=  0 force(s,n)=  (0.024701885477-0j)
s=  1 force(s,n)=  (0.0230946059842-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0106772232235
all forces: n= 

s=  0 force(s,n)=  (-0.0106772232235-0j)
s=  1 force(s,n)=  (-0.0116458612988-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0080783813389
all forces: n= 

s=  0 force(s,n)=  (-0.0080783813389-0j)
s=  1 force(s,n)=  (-0.00391204634952-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0418496411718
all forces: n= 

s=  0 force(s,n)=  (-0.0418496411718-0j)
s=  1 force(s,n)=  (-0.0426565213776-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0402915692703
all forces: n= 

s=  0 force(s,n)=  (-0.0402915692703-0j)
s=  1 force(s,n)=  (-0.0391604337867-0j)
actual force: n=  67 MOL[i].f[n]=  0.0409282702538
all forces: n= 

s=  0 force(s,n)=  (0.0409282702538-0j)
s=  1 force(s,n)=  (0.0421320808818-0j)
actual force: n=  68 MOL[i].f[n]=  -0.132932625787
all forces: n= 

s=  0 force(s,n)=  (-0.132932625787-0j)
s=  1 force(s,n)=  (-0.128725993252-0j)
actual force: n=  69 MOL[i].f[n]=  0.0334594221891
all forces: n= 

s=  0 force(s,n)=  (0.0334594221891-0j)
s=  1 force(s,n)=  (0.0337424993943-0j)
actual force: n=  70 MOL[i].f[n]=  0.0123976591992
all forces: n= 

s=  0 force(s,n)=  (0.0123976591992-0j)
s=  1 force(s,n)=  (0.0107833379246-0j)
actual force: n=  71 MOL[i].f[n]=  0.0183797346789
all forces: n= 

s=  0 force(s,n)=  (0.0183797346789-0j)
s=  1 force(s,n)=  (0.0182990604631-0j)
actual force: n=  72 MOL[i].f[n]=  0.00824628576399
all forces: n= 

s=  0 force(s,n)=  (0.00824628576399-0j)
s=  1 force(s,n)=  (0.00774852824255-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00337231112362
all forces: n= 

s=  0 force(s,n)=  (-0.00337231112362-0j)
s=  1 force(s,n)=  (-0.00312368067669-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0157977684709
all forces: n= 

s=  0 force(s,n)=  (-0.0157977684709-0j)
s=  1 force(s,n)=  (-0.0157782985154-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00384924130355
all forces: n= 

s=  0 force(s,n)=  (-0.00384924130355-0j)
s=  1 force(s,n)=  (-0.00367484716346-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00989360504578
all forces: n= 

s=  0 force(s,n)=  (-0.00989360504578-0j)
s=  1 force(s,n)=  (-0.0102186277077-0j)
actual force: n=  77 MOL[i].f[n]=  0.0101576793539
all forces: n= 

s=  0 force(s,n)=  (0.0101576793539-0j)
s=  1 force(s,n)=  (0.00982033299795-0j)
half  4.75175918785 -9.12442763052 -0.120040636267 -113.561630297
end  4.75175918785 -10.3248339932 -0.120040636267 0.212095131559
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.75175918785 -10.3248339932 -0.120040636267
n= 0 D(0,1,n)=  4.09937237365
n= 1 D(0,1,n)=  -5.23458157293
n= 2 D(0,1,n)=  -4.91645352581
n= 3 D(0,1,n)=  -5.15464750175
n= 4 D(0,1,n)=  3.66085031442
n= 5 D(0,1,n)=  3.229416402
n= 6 D(0,1,n)=  5.12277941031
n= 7 D(0,1,n)=  -3.49975910577
n= 8 D(0,1,n)=  -2.63702179143
n= 9 D(0,1,n)=  15.7163619678
n= 10 D(0,1,n)=  8.58698965961
n= 11 D(0,1,n)=  5.27646230379
n= 12 D(0,1,n)=  -6.61064173317
n= 13 D(0,1,n)=  -1.4524522938
n= 14 D(0,1,n)=  -1.25865869811
n= 15 D(0,1,n)=  -10.9852502132
n= 16 D(0,1,n)=  -0.463121199758
n= 17 D(0,1,n)=  0.246419260422
n= 18 D(0,1,n)=  2.23121521413
n= 19 D(0,1,n)=  2.74181564767
n= 20 D(0,1,n)=  -1.20284444095
n= 21 D(0,1,n)=  -0.898829097948
n= 22 D(0,1,n)=  -2.45445756184
n= 23 D(0,1,n)=  -2.75706458856
n= 24 D(0,1,n)=  0.443188712619
n= 25 D(0,1,n)=  1.55618049791
n= 26 D(0,1,n)=  -0.390593069211
n= 27 D(0,1,n)=  0.1078633125
n= 28 D(0,1,n)=  -0.771573686856
n= 29 D(0,1,n)=  -0.327163510742
n= 30 D(0,1,n)=  0.652009601325
n= 31 D(0,1,n)=  0.0316005385644
n= 32 D(0,1,n)=  -2.89115450562
n= 33 D(0,1,n)=  -9.964216134
n= 34 D(0,1,n)=  6.19567285159
n= 35 D(0,1,n)=  4.63175640372
n= 36 D(0,1,n)=  4.95604993104
n= 37 D(0,1,n)=  -7.22288886535
n= 38 D(0,1,n)=  0.460026218591
n= 39 D(0,1,n)=  7.21787382788
n= 40 D(0,1,n)=  -2.63348518784
n= 41 D(0,1,n)=  1.1436150861
n= 42 D(0,1,n)=  -0.358961918602
n= 43 D(0,1,n)=  -0.700788489885
n= 44 D(0,1,n)=  0.0684663082305
n= 45 D(0,1,n)=  -11.3248035634
n= 46 D(0,1,n)=  4.32730019883
n= 47 D(0,1,n)=  -0.0636692774746
n= 48 D(0,1,n)=  -7.35520477909
n= 49 D(0,1,n)=  2.4585175141
n= 50 D(0,1,n)=  -2.10113524967
n= 51 D(0,1,n)=  -8.28954573255
n= 52 D(0,1,n)=  -0.160654287471
n= 53 D(0,1,n)=  -0.863407867669
n= 54 D(0,1,n)=  10.0296579946
n= 55 D(0,1,n)=  -7.67996737403
n= 56 D(0,1,n)=  -4.99490821393
n= 57 D(0,1,n)=  4.44004090158
n= 58 D(0,1,n)=  1.11846844261
n= 59 D(0,1,n)=  3.76243508082
n= 60 D(0,1,n)=  9.22787874991
n= 61 D(0,1,n)=  0.150698605088
n= 62 D(0,1,n)=  1.32230807214
n= 63 D(0,1,n)=  0.348069220995
n= 64 D(0,1,n)=  -0.214729287429
n= 65 D(0,1,n)=  -0.0290042404058
n= 66 D(0,1,n)=  1.95237256507
n= 67 D(0,1,n)=  0.256390483877
n= 68 D(0,1,n)=  5.94511551172
n= 69 D(0,1,n)=  -5.34694780497
n= 70 D(0,1,n)=  1.39092542371
n= 71 D(0,1,n)=  -2.11285368203
n= 72 D(0,1,n)=  -0.00582466358282
n= 73 D(0,1,n)=  0.00663846731614
n= 74 D(0,1,n)=  -0.254363688455
n= 75 D(0,1,n)=  -0.249860641126
n= 76 D(0,1,n)=  0.00641026766153
n= 77 D(0,1,n)=  0.714275702526
v=  [-0.00044676283545598691, 0.00049493995047322781, -0.00046483820195509221, -0.0005264026005276707, -0.00059077895346645154, -0.00069603412998418812, 0.00077949472536760283, -0.00018667231210626429, -0.0006155218757910038, 0.00013530386611286323, -0.00054302947894243356, 0.00014260329179000678, -0.0002194655849397413, 0.00049085014067136044, 0.00099619832184085258, 0.00062329716935068179, -0.0005088165120187574, 0.00031937756513324475, 0.00010091927533737654, 0.0016684279867217803, 0.0010955199606618251, -0.00077239854200399885, 0.0010878253414732648, 0.00012715033479616982, -0.0004456416159039094, -0.00055640658150540173, 0.0013730412644911215, -0.0030649917956263963, 0.0013855635560261485, 0.00047616059851072638, 0.0016661189618811657, 0.00039206379356248976, -0.0027781997661420381, -0.00021020061776259936, -5.2702787167060062e-05, 0.00013979380159509443, -1.1747537317977083e-05, -0.00085632290593003722, 0.001511057156097255, -0.00018121563643086158, 8.2874255143826171e-05, -9.6149075203752992e-05, -0.00069760690476377283, 9.6034544488662378e-05, -0.0020381931550273154, -0.00035559329638197725, -0.00067721561899091191, 3.3110661530552152e-05, 0.0007115369173955157, 0.0010617670143009208, -0.00032284988027973972, 0.00031082298093700538, 0.00017050806327749556, -0.00040616069626011274, 3.424905222126223e-05, -0.00041343689305448837, -0.00017887600141387307, 0.0042234545376015273, 0.0019312080606323956, 0.00074775428351053959, -0.00023881546147104695, -0.0008010836349785519, 0.0004877146404334936, 0.00093346651517712046, 0.0042291200111322889, 0.0010726103674926224, -0.00088256153863960506, 0.00073524810117807035, 0.00029441377009136957, 0.0012654531658174368, -0.0010254034605647066, 0.00021062306138358713, 0.0018408074045515295, -0.0024311510002632715, 0.00051429077537068133, 0.0012938478719529863, 0.0028079758998386813, 0.001977553782582811]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999767
Pold_max = 1.9998793
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9998793
den_err = 1.9997269
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999905
Pold_max = 1.9999767
den_err = 1.9999148
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999961
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999917
Pold_max = 1.9999905
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999946
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999917
Pold_max = 1.9999917
den_err = 1.9999946
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999768
Pold_max = 1.9999998
den_err = 0.39999893
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999241
Pold_max = 1.6006443
den_err = 0.31999356
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8845215
Pold_max = 1.4941085
den_err = 0.25598253
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5294627
Pold_max = 1.4121945
den_err = 0.18118660
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4979054
Pold_max = 1.3625017
den_err = 0.12667333
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4769708
Pold_max = 1.3140641
den_err = 0.10126898
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4628861
Pold_max = 1.3344954
den_err = 0.081053858
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4533096
Pold_max = 1.3540156
den_err = 0.064913986
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4467513
Pold_max = 1.3682130
den_err = 0.052194541
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4422464
Pold_max = 1.3785610
den_err = 0.042090692
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4391583
Pold_max = 1.3861069
den_err = 0.033954217
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4370593
Pold_max = 1.3965219
den_err = 0.027378614
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4356573
Pold_max = 1.4050492
den_err = 0.022070753
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4347495
Pold_max = 1.4114512
den_err = 0.017789463
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4341934
Pold_max = 1.4162924
den_err = 0.014337883
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4338878
Pold_max = 1.4199838
den_err = 0.011556079
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4337600
Pold_max = 1.4228257
den_err = 0.0093144977
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4337577
Pold_max = 1.4250382
den_err = 0.0075083995
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4338426
Pold_max = 1.4267825
den_err = 0.0060532192
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4339870
Pold_max = 1.4281776
den_err = 0.0048807425
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4341708
Pold_max = 1.4293106
den_err = 0.0039359805
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4343790
Pold_max = 1.4302459
den_err = 0.0032537971
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4346010
Pold_max = 1.4310308
den_err = 0.0027398569
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4348290
Pold_max = 1.4317005
den_err = 0.0023734401
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4350574
Pold_max = 1.4322806
den_err = 0.0020632474
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4352823
Pold_max = 1.4327903
den_err = 0.0017952264
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4355008
Pold_max = 1.4332437
den_err = 0.0015637669
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4357112
Pold_max = 1.4336514
den_err = 0.0013638876
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4359123
Pold_max = 1.4340213
den_err = 0.0011912159
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4361034
Pold_max = 1.4343593
den_err = 0.0010419452
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4362842
Pold_max = 1.4346699
den_err = 0.00091278144
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4364547
Pold_max = 1.4349566
den_err = 0.00080088710
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4366148
Pold_max = 1.4352221
den_err = 0.00070382551
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4367650
Pold_max = 1.4354686
den_err = 0.00061950904
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4369055
Pold_max = 1.4356979
den_err = 0.00054615171
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4370368
Pold_max = 1.4359113
den_err = 0.00048222691
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4371593
Pold_max = 1.4361101
den_err = 0.00042643020
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4372734
Pold_max = 1.4362955
den_err = 0.00037764687
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4373797
Pold_max = 1.4364682
den_err = 0.00033492393
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4374785
Pold_max = 1.4366293
den_err = 0.00029744608
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4375704
Pold_max = 1.4367793
den_err = 0.00026451513
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4376558
Pold_max = 1.4369192
den_err = 0.00023553249
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4377351
Pold_max = 1.4370494
den_err = 0.00020998430
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4378088
Pold_max = 1.4371707
den_err = 0.00018742875
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4378771
Pold_max = 1.4372836
den_err = 0.00016748540
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4379405
Pold_max = 1.4373886
den_err = 0.00014982615
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4379993
Pold_max = 1.4374863
den_err = 0.00013416748
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4380538
Pold_max = 1.4375771
den_err = 0.00012026404
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4381043
Pold_max = 1.4376616
den_err = 0.00010790309
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4381512
Pold_max = 1.4377400
den_err = 9.6899833e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4381946
Pold_max = 1.4378129
den_err = 8.7093483e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4382349
Pold_max = 1.4378805
den_err = 7.8343879e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4382722
Pold_max = 1.4379433
den_err = 7.0528629e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4383067
Pold_max = 1.4380016
den_err = 6.3540673e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4383387
Pold_max = 1.4380557
den_err = 5.7286207e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4383684
Pold_max = 1.4381059
den_err = 5.1682905e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4383959
Pold_max = 1.4381525
den_err = 4.6658396e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4384213
Pold_max = 1.4381957
den_err = 4.2168051e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4384449
Pold_max = 1.4382357
den_err = 3.8354392e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4384668
Pold_max = 1.4382728
den_err = 3.4893159e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4384870
Pold_max = 1.4383073
den_err = 3.1902649e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4385058
Pold_max = 1.4383392
den_err = 2.9569526e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4385231
Pold_max = 1.4383687
den_err = 2.7404630e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4385392
Pold_max = 1.4383961
den_err = 2.5396251e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4385541
Pold_max = 1.4384215
den_err = 2.3533422e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4385679
Pold_max = 1.4384451
den_err = 2.1805887e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4385807
Pold_max = 1.4384669
den_err = 2.0204061e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4385925
Pold_max = 1.4384871
den_err = 1.8718997e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4386035
Pold_max = 1.4385058
den_err = 1.7342350e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4386136
Pold_max = 1.4385231
den_err = 1.6066344e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4386230
Pold_max = 1.4385392
den_err = 1.4883732e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4386317
Pold_max = 1.4385541
den_err = 1.3787774e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4386398
Pold_max = 1.4385679
den_err = 1.2772195e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4386473
Pold_max = 1.4385806
den_err = 1.1831165e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4386542
Pold_max = 1.4385925
den_err = 1.0959261e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4386606
Pold_max = 1.4386034
den_err = 1.0151448e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4386665
Pold_max = 1.4386136
den_err = 9.4030484e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7390000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7760000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.29249
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3380000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.60470
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3380000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.191
actual force: n=  0 MOL[i].f[n]=  0.0550788165264
all forces: n= 

s=  0 force(s,n)=  (0.0550788165264-0j)
s=  1 force(s,n)=  (0.03628831212-0j)
actual force: n=  1 MOL[i].f[n]=  -0.09584724793
all forces: n= 

s=  0 force(s,n)=  (-0.09584724793-0j)
s=  1 force(s,n)=  (-0.0481044854155-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0648852145479
all forces: n= 

s=  0 force(s,n)=  (-0.0648852145479-0j)
s=  1 force(s,n)=  (-0.0239528409971-0j)
actual force: n=  3 MOL[i].f[n]=  -0.10414126815
all forces: n= 

s=  0 force(s,n)=  (-0.10414126815-0j)
s=  1 force(s,n)=  (-0.0644190473875-0j)
actual force: n=  4 MOL[i].f[n]=  0.0248119547414
all forces: n= 

s=  0 force(s,n)=  (0.0248119547414-0j)
s=  1 force(s,n)=  (0.0336724890875-0j)
actual force: n=  5 MOL[i].f[n]=  0.0200270480085
all forces: n= 

s=  0 force(s,n)=  (0.0200270480085-0j)
s=  1 force(s,n)=  (0.0103155443819-0j)
actual force: n=  6 MOL[i].f[n]=  0.00984265081616
all forces: n= 

s=  0 force(s,n)=  (0.00984265081616-0j)
s=  1 force(s,n)=  (-0.0412682258132-0j)
actual force: n=  7 MOL[i].f[n]=  0.0420291067156
all forces: n= 

s=  0 force(s,n)=  (0.0420291067156-0j)
s=  1 force(s,n)=  (0.0674488872513-0j)
actual force: n=  8 MOL[i].f[n]=  0.0664692384804
all forces: n= 

s=  0 force(s,n)=  (0.0664692384804-0j)
s=  1 force(s,n)=  (0.127163074557-0j)
actual force: n=  9 MOL[i].f[n]=  0.0818234102888
all forces: n= 

s=  0 force(s,n)=  (0.0818234102888-0j)
s=  1 force(s,n)=  (0.0885357813368-0j)
actual force: n=  10 MOL[i].f[n]=  0.0684197872065
all forces: n= 

s=  0 force(s,n)=  (0.0684197872065-0j)
s=  1 force(s,n)=  (0.0238256611048-0j)
actual force: n=  11 MOL[i].f[n]=  0.00774990475832
all forces: n= 

s=  0 force(s,n)=  (0.00774990475832-0j)
s=  1 force(s,n)=  (-0.0708155966639-0j)
actual force: n=  12 MOL[i].f[n]=  0.00636128551542
all forces: n= 

s=  0 force(s,n)=  (0.00636128551542-0j)
s=  1 force(s,n)=  (-0.0660530979263-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0182321585344
all forces: n= 

s=  0 force(s,n)=  (-0.0182321585344-0j)
s=  1 force(s,n)=  (-0.0332430113967-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0120894220836
all forces: n= 

s=  0 force(s,n)=  (-0.0120894220836-0j)
s=  1 force(s,n)=  (0.00606554350133-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0680723155171
all forces: n= 

s=  0 force(s,n)=  (-0.0680723155171-0j)
s=  1 force(s,n)=  (0.00398735341129-0j)
actual force: n=  16 MOL[i].f[n]=  0.138314925532
all forces: n= 

s=  0 force(s,n)=  (0.138314925532-0j)
s=  1 force(s,n)=  (0.0979396584746-0j)
actual force: n=  17 MOL[i].f[n]=  0.0627194932988
all forces: n= 

s=  0 force(s,n)=  (0.0627194932988-0j)
s=  1 force(s,n)=  (0.0433950053522-0j)
actual force: n=  18 MOL[i].f[n]=  0.0139138131742
all forces: n= 

s=  0 force(s,n)=  (0.0139138131742-0j)
s=  1 force(s,n)=  (0.0102015505886-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0288293812534
all forces: n= 

s=  0 force(s,n)=  (-0.0288293812534-0j)
s=  1 force(s,n)=  (-0.0248551630039-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00970064532236
all forces: n= 

s=  0 force(s,n)=  (-0.00970064532236-0j)
s=  1 force(s,n)=  (-0.0101515366975-0j)
actual force: n=  21 MOL[i].f[n]=  0.00151412752343
all forces: n= 

s=  0 force(s,n)=  (0.00151412752343-0j)
s=  1 force(s,n)=  (-0.000840331677352-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0206466510561
all forces: n= 

s=  0 force(s,n)=  (-0.0206466510561-0j)
s=  1 force(s,n)=  (-0.0204907997076-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0173968910849
all forces: n= 

s=  0 force(s,n)=  (-0.0173968910849-0j)
s=  1 force(s,n)=  (-0.0160679451307-0j)
actual force: n=  24 MOL[i].f[n]=  -0.101533740806
all forces: n= 

s=  0 force(s,n)=  (-0.101533740806-0j)
s=  1 force(s,n)=  (-0.0968410041546-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0821305349488
all forces: n= 

s=  0 force(s,n)=  (-0.0821305349488-0j)
s=  1 force(s,n)=  (-0.0854981070582-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00619832367174
all forces: n= 

s=  0 force(s,n)=  (-0.00619832367174-0j)
s=  1 force(s,n)=  (-0.0033303119544-0j)
actual force: n=  27 MOL[i].f[n]=  0.0136971625556
all forces: n= 

s=  0 force(s,n)=  (0.0136971625556-0j)
s=  1 force(s,n)=  (0.0112708439125-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0186043559866
all forces: n= 

s=  0 force(s,n)=  (-0.0186043559866-0j)
s=  1 force(s,n)=  (-0.0182782570133-0j)
actual force: n=  29 MOL[i].f[n]=  0.00101386813085
all forces: n= 

s=  0 force(s,n)=  (0.00101386813085-0j)
s=  1 force(s,n)=  (-0.000576941828329-0j)
actual force: n=  30 MOL[i].f[n]=  0.0243278377066
all forces: n= 

s=  0 force(s,n)=  (0.0243278377066-0j)
s=  1 force(s,n)=  (0.0208179449482-0j)
actual force: n=  31 MOL[i].f[n]=  0.00177396546475
all forces: n= 

s=  0 force(s,n)=  (0.00177396546475-0j)
s=  1 force(s,n)=  (0.00663942860528-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0123197438961
all forces: n= 

s=  0 force(s,n)=  (-0.0123197438961-0j)
s=  1 force(s,n)=  (-0.0183285154709-0j)
actual force: n=  33 MOL[i].f[n]=  0.127735367955
all forces: n= 

s=  0 force(s,n)=  (0.127735367955-0j)
s=  1 force(s,n)=  (0.236750561119-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0789313854351
all forces: n= 

s=  0 force(s,n)=  (-0.0789313854351-0j)
s=  1 force(s,n)=  (-0.0707960386294-0j)
actual force: n=  35 MOL[i].f[n]=  0.00380902804495
all forces: n= 

s=  0 force(s,n)=  (0.00380902804495-0j)
s=  1 force(s,n)=  (0.0668687176885-0j)
actual force: n=  36 MOL[i].f[n]=  0.00772821696316
all forces: n= 

s=  0 force(s,n)=  (0.00772821696316-0j)
s=  1 force(s,n)=  (-0.0069557175666-0j)
actual force: n=  37 MOL[i].f[n]=  0.0218807922325
all forces: n= 

s=  0 force(s,n)=  (0.0218807922325-0j)
s=  1 force(s,n)=  (0.0200675107886-0j)
actual force: n=  38 MOL[i].f[n]=  0.0152394135712
all forces: n= 

s=  0 force(s,n)=  (0.0152394135712-0j)
s=  1 force(s,n)=  (0.0129728613495-0j)
actual force: n=  39 MOL[i].f[n]=  -0.154549734044
all forces: n= 

s=  0 force(s,n)=  (-0.154549734044-0j)
s=  1 force(s,n)=  (-0.266824356648-0j)
actual force: n=  40 MOL[i].f[n]=  0.196984026059
all forces: n= 

s=  0 force(s,n)=  (0.196984026059-0j)
s=  1 force(s,n)=  (0.184899306804-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0168978557299
all forces: n= 

s=  0 force(s,n)=  (-0.0168978557299-0j)
s=  1 force(s,n)=  (-0.0789312555437-0j)
actual force: n=  42 MOL[i].f[n]=  0.0692868601782
all forces: n= 

s=  0 force(s,n)=  (0.0692868601782-0j)
s=  1 force(s,n)=  (0.0859621356049-0j)
actual force: n=  43 MOL[i].f[n]=  -0.156581796302
all forces: n= 

s=  0 force(s,n)=  (-0.156581796302-0j)
s=  1 force(s,n)=  (-0.150942501115-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0260003100516
all forces: n= 

s=  0 force(s,n)=  (-0.0260003100516-0j)
s=  1 force(s,n)=  (-0.0253655234338-0j)
actual force: n=  45 MOL[i].f[n]=  0.00840509002046
all forces: n= 

s=  0 force(s,n)=  (0.00840509002046-0j)
s=  1 force(s,n)=  (0.0450505951077-0j)
actual force: n=  46 MOL[i].f[n]=  0.0595584842965
all forces: n= 

s=  0 force(s,n)=  (0.0595584842965-0j)
s=  1 force(s,n)=  (0.0682106565478-0j)
actual force: n=  47 MOL[i].f[n]=  0.0480844913091
all forces: n= 

s=  0 force(s,n)=  (0.0480844913091-0j)
s=  1 force(s,n)=  (0.0349928766163-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0165249948814
all forces: n= 

s=  0 force(s,n)=  (-0.0165249948814-0j)
s=  1 force(s,n)=  (-0.0308387518791-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0510722799729
all forces: n= 

s=  0 force(s,n)=  (-0.0510722799729-0j)
s=  1 force(s,n)=  (-0.0418639711827-0j)
actual force: n=  50 MOL[i].f[n]=  -0.00495896731731
all forces: n= 

s=  0 force(s,n)=  (-0.00495896731731-0j)
s=  1 force(s,n)=  (0.00126686183239-0j)
actual force: n=  51 MOL[i].f[n]=  0.0199072613519
all forces: n= 

s=  0 force(s,n)=  (0.0199072613519-0j)
s=  1 force(s,n)=  (0.0123185476593-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0172783316031
all forces: n= 

s=  0 force(s,n)=  (-0.0172783316031-0j)
s=  1 force(s,n)=  (-0.0208841153396-0j)
actual force: n=  53 MOL[i].f[n]=  0.0309014610545
all forces: n= 

s=  0 force(s,n)=  (0.0309014610545-0j)
s=  1 force(s,n)=  (0.0418867989791-0j)
actual force: n=  54 MOL[i].f[n]=  0.0860037523384
all forces: n= 

s=  0 force(s,n)=  (0.0860037523384-0j)
s=  1 force(s,n)=  (0.09169431231-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0301050313441
all forces: n= 

s=  0 force(s,n)=  (-0.0301050313441-0j)
s=  1 force(s,n)=  (-0.0284631598076-0j)
actual force: n=  56 MOL[i].f[n]=  0.104574093501
all forces: n= 

s=  0 force(s,n)=  (0.104574093501-0j)
s=  1 force(s,n)=  (0.0916953263247-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0101540736982
all forces: n= 

s=  0 force(s,n)=  (-0.0101540736982-0j)
s=  1 force(s,n)=  (-0.00638443366892-0j)
actual force: n=  58 MOL[i].f[n]=  0.0101849811744
all forces: n= 

s=  0 force(s,n)=  (0.0101849811744-0j)
s=  1 force(s,n)=  (0.00711095905771-0j)
actual force: n=  59 MOL[i].f[n]=  -0.011140293423
all forces: n= 

s=  0 force(s,n)=  (-0.011140293423-0j)
s=  1 force(s,n)=  (-0.0133380822621-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0361821310525
all forces: n= 

s=  0 force(s,n)=  (-0.0361821310525-0j)
s=  1 force(s,n)=  (-0.0291558357208-0j)
actual force: n=  61 MOL[i].f[n]=  0.0124236068618
all forces: n= 

s=  0 force(s,n)=  (0.0124236068618-0j)
s=  1 force(s,n)=  (0.00694377009167-0j)
actual force: n=  62 MOL[i].f[n]=  0.00752730090532
all forces: n= 

s=  0 force(s,n)=  (0.00752730090532-0j)
s=  1 force(s,n)=  (0.00674063694117-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0289870162299
all forces: n= 

s=  0 force(s,n)=  (-0.0289870162299-0j)
s=  1 force(s,n)=  (-0.0302578153697-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0149548263573
all forces: n= 

s=  0 force(s,n)=  (-0.0149548263573-0j)
s=  1 force(s,n)=  (-0.0103344093118-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0528515049635
all forces: n= 

s=  0 force(s,n)=  (-0.0528515049635-0j)
s=  1 force(s,n)=  (-0.0536269208008-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0187169516643
all forces: n= 

s=  0 force(s,n)=  (-0.0187169516643-0j)
s=  1 force(s,n)=  (-0.0164325154995-0j)
actual force: n=  67 MOL[i].f[n]=  0.0370822615009
all forces: n= 

s=  0 force(s,n)=  (0.0370822615009-0j)
s=  1 force(s,n)=  (0.0389127473015-0j)
actual force: n=  68 MOL[i].f[n]=  -0.132086167597
all forces: n= 

s=  0 force(s,n)=  (-0.132086167597-0j)
s=  1 force(s,n)=  (-0.126900177158-0j)
actual force: n=  69 MOL[i].f[n]=  0.0173202166629
all forces: n= 

s=  0 force(s,n)=  (0.0173202166629-0j)
s=  1 force(s,n)=  (0.0176895203219-0j)
actual force: n=  70 MOL[i].f[n]=  0.0125293613374
all forces: n= 

s=  0 force(s,n)=  (0.0125293613374-0j)
s=  1 force(s,n)=  (0.0106328363286-0j)
actual force: n=  71 MOL[i].f[n]=  0.0121411456105
all forces: n= 

s=  0 force(s,n)=  (0.0121411456105-0j)
s=  1 force(s,n)=  (0.0119867076298-0j)
actual force: n=  72 MOL[i].f[n]=  0.00364903695545
all forces: n= 

s=  0 force(s,n)=  (0.00364903695545-0j)
s=  1 force(s,n)=  (0.00317911349704-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00160514453253
all forces: n= 

s=  0 force(s,n)=  (-0.00160514453253-0j)
s=  1 force(s,n)=  (-0.00148639016833-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0224237443595
all forces: n= 

s=  0 force(s,n)=  (-0.0224237443595-0j)
s=  1 force(s,n)=  (-0.0224046056965-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00773268048922
all forces: n= 

s=  0 force(s,n)=  (-0.00773268048922-0j)
s=  1 force(s,n)=  (-0.00747543862552-0j)
actual force: n=  76 MOL[i].f[n]=  -0.011174127866
all forces: n= 

s=  0 force(s,n)=  (-0.011174127866-0j)
s=  1 force(s,n)=  (-0.0110635022942-0j)
actual force: n=  77 MOL[i].f[n]=  0.00869259737415
all forces: n= 

s=  0 force(s,n)=  (0.00869259737415-0j)
s=  1 force(s,n)=  (0.00844029848435-0j)
half  4.74123113584 -11.5252403559 -0.10414126815 -113.558170214
end  4.74123113584 -12.5666530374 -0.10414126815 0.208871411227
Hopping probability matrix = 

     0.70261928     0.29738072
    0.085413068     0.91458693
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.74123113584 -12.5666530374 -0.10414126815
n= 0 D(0,1,n)=  2.42562709216
n= 1 D(0,1,n)=  -3.30597150808
n= 2 D(0,1,n)=  -2.37387268474
n= 3 D(0,1,n)=  -1.633040562
n= 4 D(0,1,n)=  0.866058588378
n= 5 D(0,1,n)=  3.16208178927
n= 6 D(0,1,n)=  1.21926252608
n= 7 D(0,1,n)=  -0.690925868421
n= 8 D(0,1,n)=  -6.04026485168
n= 9 D(0,1,n)=  11.6801559352
n= 10 D(0,1,n)=  3.36986380442
n= 11 D(0,1,n)=  4.98514573087
n= 12 D(0,1,n)=  -0.462976268273
n= 13 D(0,1,n)=  -1.41522781264
n= 14 D(0,1,n)=  -2.19230427796
n= 15 D(0,1,n)=  -11.2000881036
n= 16 D(0,1,n)=  -1.01901184255
n= 17 D(0,1,n)=  -3.95948824476
n= 18 D(0,1,n)=  1.70351737691
n= 19 D(0,1,n)=  2.16576307594
n= 20 D(0,1,n)=  -0.732784288538
n= 21 D(0,1,n)=  -0.078032097014
n= 22 D(0,1,n)=  -1.43539723831
n= 23 D(0,1,n)=  -1.56656803344
n= 24 D(0,1,n)=  -0.513629768795
n= 25 D(0,1,n)=  -1.3911092525
n= 26 D(0,1,n)=  0.376489871615
n= 27 D(0,1,n)=  -0.161539615462
n= 28 D(0,1,n)=  0.555062381332
n= 29 D(0,1,n)=  0.250155105215
n= 30 D(0,1,n)=  -0.315122565639
n= 31 D(0,1,n)=  -0.578072007669
n= 32 D(0,1,n)=  2.07251466026
n= 33 D(0,1,n)=  -5.32015286838
n= 34 D(0,1,n)=  9.07365065816
n= 35 D(0,1,n)=  2.36787567104
n= 36 D(0,1,n)=  3.37602060953
n= 37 D(0,1,n)=  -4.39542290363
n= 38 D(0,1,n)=  -0.587157539221
n= 39 D(0,1,n)=  1.68630252251
n= 40 D(0,1,n)=  -1.54401314966
n= 41 D(0,1,n)=  7.05501540922
n= 42 D(0,1,n)=  -0.198812555039
n= 43 D(0,1,n)=  -0.475715342555
n= 44 D(0,1,n)=  -0.100431780393
n= 45 D(0,1,n)=  -7.43055149866
n= 46 D(0,1,n)=  1.02985223767
n= 47 D(0,1,n)=  -1.07236891873
n= 48 D(0,1,n)=  7.0833744572
n= 49 D(0,1,n)=  -0.115343047293
n= 50 D(0,1,n)=  9.08481579435
n= 51 D(0,1,n)=  -0.842694533421
n= 52 D(0,1,n)=  -2.04967500832
n= 53 D(0,1,n)=  1.38943569159
n= 54 D(0,1,n)=  2.49338301741
n= 55 D(0,1,n)=  -0.884762760262
n= 56 D(0,1,n)=  -5.71940465679
n= 57 D(0,1,n)=  -3.62313106419
n= 58 D(0,1,n)=  0.21577864412
n= 59 D(0,1,n)=  -4.10916239886
n= 60 D(0,1,n)=  -2.21343249663
n= 61 D(0,1,n)=  1.66866642259
n= 62 D(0,1,n)=  -4.40547461745
n= 63 D(0,1,n)=  0.120511009385
n= 64 D(0,1,n)=  0.178570838
n= 65 D(0,1,n)=  0.0540648567459
n= 66 D(0,1,n)=  -2.64871085261
n= 67 D(0,1,n)=  1.14455716507
n= 68 D(0,1,n)=  0.300799128318
n= 69 D(0,1,n)=  4.51054566063
n= 70 D(0,1,n)=  -0.891568747365
n= 71 D(0,1,n)=  2.48019871967
n= 72 D(0,1,n)=  -0.0402573814749
n= 73 D(0,1,n)=  0.0178313248323
n= 74 D(0,1,n)=  0.101817005963
n= 75 D(0,1,n)=  0.38347202421
n= 76 D(0,1,n)=  -0.093438651247
n= 77 D(0,1,n)=  -0.821127141583
v=  [-0.00039644955545786341, 0.00040738561059674435, -0.00052410940952937984, -0.00062153334432773415, -0.00056811378190078021, -0.00067773986482866572, 0.00078848576906948313, -0.00014827965322917314, -0.00055480369740891738, 0.00021004774065284558, -0.0004805295174648238, 0.00014968265828069698, -0.00021365469139718394, 0.00047419546732936304, 0.00098515490230735667, 0.00056111461557179138, -0.00038246888846647082, 0.00037667043427407391, 0.00025237201865012989, 0.0013546183340999408, 0.00098992781797731526, -0.00075591716739610657, 0.00086308522864309847, -6.2215933597377344e-05, -0.0015508428566660076, -0.0014504026896894004, 0.0013055721162230384, -0.0029158973081069251, 0.0011830539552104362, 0.00048719661774231565, 0.0019309290260522299, 0.00041137352072457737, -0.0029123009637517243, -0.00011014411886878525, -0.00011453059731792378, 0.00014277745456816996, 7.2374596947671546e-05, -0.00061814908772689445, 0.0016769391442291507, -0.00030227611905954242, 0.000237173978869389, -0.00010938534883893354, 5.6584984845324432e-05, -0.0016083682892874074, -0.0023212081872828988, -0.00034791543265362643, -0.00062281026162023059, 7.7034780227627685e-05, 0.00069644170027086995, 0.0010151136167794754, -0.0003273797871817404, 0.00032900782363266573, 0.00015472468972896976, -0.00037793289543873318, 0.00011281157671217514, -0.00044093717296051551, -8.3349881233749632e-05, 0.0041129267981429539, 0.0020420722299390264, 0.00062649147948282613, -0.00027186703747391109, -0.00078973494504570385, 0.00049459066323070846, 0.00061794099578839747, 0.0040663357729638673, 0.00049731836703903898, -0.00089965905977726021, 0.00076912192642562274, 0.00017375597906976812, 0.0014539848282401648, -0.00088902056374519172, 0.00034278020527022057, 0.0018805274044130598, -0.0024486231008169664, 0.00027020688865574144, 0.0012096771519217045, 0.0026863448057419244, 0.0020721732590947128]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999781
Pold_max = 1.9998697
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9998697
den_err = 1.9997100
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999913
Pold_max = 1.9999781
den_err = 1.9999229
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999995
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999917
Pold_max = 1.9999913
den_err = 1.9999962
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999944
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999918
Pold_max = 1.9999917
den_err = 1.9999944
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999771
Pold_max = 1.9999998
den_err = 0.39999888
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999285
Pold_max = 1.6006794
den_err = 0.31999367
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8977012
Pold_max = 1.4930391
den_err = 0.25598373
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5311154
Pold_max = 1.4117332
den_err = 0.18384108
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4992632
Pold_max = 1.3617514
den_err = 0.12637997
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4781645
Pold_max = 1.3137997
den_err = 0.10100832
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4639887
Pold_max = 1.3394656
den_err = 0.080832201
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4543618
Pold_max = 1.3597523
den_err = 0.064817020
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4477755
Pold_max = 1.3745711
den_err = 0.052340745
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4432547
Pold_max = 1.3854282
den_err = 0.042254279
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4401573
Pold_max = 1.3933948
den_err = 0.034087282
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4380524
Pold_max = 1.3992409
den_err = 0.027487147
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4366461
Pold_max = 1.4061381
den_err = 0.022159544
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4357349
Pold_max = 1.4125209
den_err = 0.017862329
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4351758
Pold_max = 1.4173460
den_err = 0.014397870
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4348673
Pold_max = 1.4210238
den_err = 0.011605618
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4347366
Pold_max = 1.4238542
den_err = 0.0093555350
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4347314
Pold_max = 1.4260568
den_err = 0.0075424986
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4348136
Pold_max = 1.4277928
den_err = 0.0060816384
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4349554
Pold_max = 1.4291805
den_err = 0.0049044978
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4351365
Pold_max = 1.4303071
den_err = 0.0039558946
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4353423
Pold_max = 1.4312368
den_err = 0.0032753072
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4355620
Pold_max = 1.4320167
den_err = 0.0027615583
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4357878
Pold_max = 1.4326818
den_err = 0.0023618247
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4360141
Pold_max = 1.4332579
den_err = 0.0020550126
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4362371
Pold_max = 1.4337638
den_err = 0.0017897213
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4364539
Pold_max = 1.4342139
den_err = 0.0015604547
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4366628
Pold_max = 1.4346185
den_err = 0.0013623265
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4368624
Pold_max = 1.4349856
den_err = 0.0011910424
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4370523
Pold_max = 1.4353210
den_err = 0.0010428607
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4372319
Pold_max = 1.4356293
den_err = 0.00091454104
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4374013
Pold_max = 1.4359139
den_err = 0.00080329020
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4375605
Pold_max = 1.4361775
den_err = 0.00070670830
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4377099
Pold_max = 1.4364223
den_err = 0.00062273809
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4378496
Pold_max = 1.4366499
den_err = 0.00054961876
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4379803
Pold_max = 1.4368619
den_err = 0.00048584449
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4381022
Pold_max = 1.4370594
den_err = 0.00043012803
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4382158
Pold_max = 1.4372436
den_err = 0.00038136884
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4383217
Pold_max = 1.4374153
den_err = 0.00033862567
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4384201
Pold_max = 1.4375754
den_err = 0.00030109285
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4385117
Pold_max = 1.4377247
den_err = 0.00026808013
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4385968
Pold_max = 1.4378638
den_err = 0.00023899545
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4386759
Pold_max = 1.4379934
den_err = 0.00021333026
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4387493
Pold_max = 1.4381141
den_err = 0.00019064713
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4388175
Pold_max = 1.4382264
den_err = 0.00017056915
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4388807
Pold_max = 1.4383310
den_err = 0.00015277108
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4389394
Pold_max = 1.4384283
den_err = 0.00013697172
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4389938
Pold_max = 1.4385188
den_err = 0.00012292756
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4390443
Pold_max = 1.4386029
den_err = 0.00011042729
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4390911
Pold_max = 1.4386811
den_err = 9.9287277e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4391345
Pold_max = 1.4387537
den_err = 8.9347600e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4391747
Pold_max = 1.4388212
den_err = 8.0468756e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4392120
Pold_max = 1.4388839
den_err = 7.2528833e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4392465
Pold_max = 1.4389420
den_err = 6.5439698e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4392785
Pold_max = 1.4389960
den_err = 5.9491688e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4393082
Pold_max = 1.4390461
den_err = 5.4103102e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4393357
Pold_max = 1.4390926
den_err = 4.9217623e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4393612
Pold_max = 1.4391357
den_err = 4.4785310e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4393848
Pold_max = 1.4391757
den_err = 4.0761748e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4394067
Pold_max = 1.4392128
den_err = 3.7107333e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4394269
Pold_max = 1.4392472
den_err = 3.3786672e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4394457
Pold_max = 1.4392791
den_err = 3.0768061e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4394631
Pold_max = 1.4393087
den_err = 2.8023050e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4394792
Pold_max = 1.4393361
den_err = 2.5526060e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4394941
Pold_max = 1.4393615
den_err = 2.3546057e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4395080
Pold_max = 1.4393850
den_err = 2.1822474e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4395208
Pold_max = 1.4394069
den_err = 2.0223912e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4395327
Pold_max = 1.4394271
den_err = 1.8741507e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4395436
Pold_max = 1.4394458
den_err = 1.7366987e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4395538
Pold_max = 1.4394632
den_err = 1.6092641e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4395633
Pold_max = 1.4394793
den_err = 1.4911284e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4395720
Pold_max = 1.4394942
den_err = 1.3816226e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4395801
Pold_max = 1.4395080
den_err = 1.2801241e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4395876
Pold_max = 1.4395208
den_err = 1.1860538e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4395946
Pold_max = 1.4395327
den_err = 1.0988735e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4396010
Pold_max = 1.4395437
den_err = 1.0180828e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4396070
Pold_max = 1.4395538
den_err = 9.4321703e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.17644
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3080000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.49061
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3220000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.254
actual force: n=  0 MOL[i].f[n]=  0.0681185421946
all forces: n= 

s=  0 force(s,n)=  (0.0681185421946-0j)
s=  1 force(s,n)=  (0.0495278290615-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0913552714527
all forces: n= 

s=  0 force(s,n)=  (-0.0913552714527-0j)
s=  1 force(s,n)=  (-0.039419329671-0j)
actual force: n=  2 MOL[i].f[n]=  -0.068809066809
all forces: n= 

s=  0 force(s,n)=  (-0.068809066809-0j)
s=  1 force(s,n)=  (-0.0277688747618-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0845547342415
all forces: n= 

s=  0 force(s,n)=  (-0.0845547342415-0j)
s=  1 force(s,n)=  (-0.04855955644-0j)
actual force: n=  4 MOL[i].f[n]=  0.0531927474263
all forces: n= 

s=  0 force(s,n)=  (0.0531927474263-0j)
s=  1 force(s,n)=  (0.061659549395-0j)
actual force: n=  5 MOL[i].f[n]=  0.0345652684068
all forces: n= 

s=  0 force(s,n)=  (0.0345652684068-0j)
s=  1 force(s,n)=  (0.0257730301961-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0260773716816
all forces: n= 

s=  0 force(s,n)=  (-0.0260773716816-0j)
s=  1 force(s,n)=  (-0.0720061232884-0j)
actual force: n=  7 MOL[i].f[n]=  0.035933246582
all forces: n= 

s=  0 force(s,n)=  (0.035933246582-0j)
s=  1 force(s,n)=  (0.0608005792302-0j)
actual force: n=  8 MOL[i].f[n]=  0.087193541753
all forces: n= 

s=  0 force(s,n)=  (0.087193541753-0j)
s=  1 force(s,n)=  (0.144907525194-0j)
actual force: n=  9 MOL[i].f[n]=  0.0392449312241
all forces: n= 

s=  0 force(s,n)=  (0.0392449312241-0j)
s=  1 force(s,n)=  (0.0446715742886-0j)
actual force: n=  10 MOL[i].f[n]=  0.0421278724273
all forces: n= 

s=  0 force(s,n)=  (0.0421278724273-0j)
s=  1 force(s,n)=  (-0.00123496036976-0j)
actual force: n=  11 MOL[i].f[n]=  0.0316780210974
all forces: n= 

s=  0 force(s,n)=  (0.0316780210974-0j)
s=  1 force(s,n)=  (-0.0442160535831-0j)
actual force: n=  12 MOL[i].f[n]=  0.0173017093435
all forces: n= 

s=  0 force(s,n)=  (0.0173017093435-0j)
s=  1 force(s,n)=  (-0.0529326566347-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0271249077693
all forces: n= 

s=  0 force(s,n)=  (-0.0271249077693-0j)
s=  1 force(s,n)=  (-0.0405636057593-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0380832679113
all forces: n= 

s=  0 force(s,n)=  (-0.0380832679113-0j)
s=  1 force(s,n)=  (-0.0210986818833-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0468737683537
all forces: n= 

s=  0 force(s,n)=  (-0.0468737683537-0j)
s=  1 force(s,n)=  (0.0251961122584-0j)
actual force: n=  16 MOL[i].f[n]=  0.141318676998
all forces: n= 

s=  0 force(s,n)=  (0.141318676998-0j)
s=  1 force(s,n)=  (0.0944148342243-0j)
actual force: n=  17 MOL[i].f[n]=  0.0222561336454
all forces: n= 

s=  0 force(s,n)=  (0.0222561336454-0j)
s=  1 force(s,n)=  (0.00323766535547-0j)
actual force: n=  18 MOL[i].f[n]=  0.00561726241781
all forces: n= 

s=  0 force(s,n)=  (0.00561726241781-0j)
s=  1 force(s,n)=  (0.00214860039567-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0402984739097
all forces: n= 

s=  0 force(s,n)=  (-0.0402984739097-0j)
s=  1 force(s,n)=  (-0.0364066210442-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0103431358374
all forces: n= 

s=  0 force(s,n)=  (-0.0103431358374-0j)
s=  1 force(s,n)=  (-0.0107727008958-0j)
actual force: n=  21 MOL[i].f[n]=  0.000126816822344
all forces: n= 

s=  0 force(s,n)=  (0.000126816822344-0j)
s=  1 force(s,n)=  (-0.00190456117396-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0348333897841
all forces: n= 

s=  0 force(s,n)=  (-0.0348333897841-0j)
s=  1 force(s,n)=  (-0.0345834165856-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0287599142219
all forces: n= 

s=  0 force(s,n)=  (-0.0287599142219-0j)
s=  1 force(s,n)=  (-0.0274206024764-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0698537352992
all forces: n= 

s=  0 force(s,n)=  (-0.0698537352992-0j)
s=  1 force(s,n)=  (-0.0655663761326-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0560648760097
all forces: n= 

s=  0 force(s,n)=  (-0.0560648760097-0j)
s=  1 force(s,n)=  (-0.0594645104161-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0204345368107
all forces: n= 

s=  0 force(s,n)=  (-0.0204345368107-0j)
s=  1 force(s,n)=  (-0.0177847896556-0j)
actual force: n=  27 MOL[i].f[n]=  0.0202673362656
all forces: n= 

s=  0 force(s,n)=  (0.0202673362656-0j)
s=  1 force(s,n)=  (0.0176661790398-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0135264095298
all forces: n= 

s=  0 force(s,n)=  (-0.0135264095298-0j)
s=  1 force(s,n)=  (-0.0132791098574-0j)
actual force: n=  29 MOL[i].f[n]=  0.00805973212068
all forces: n= 

s=  0 force(s,n)=  (0.00805973212068-0j)
s=  1 force(s,n)=  (0.00646526830982-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0045095108129
all forces: n= 

s=  0 force(s,n)=  (-0.0045095108129-0j)
s=  1 force(s,n)=  (-0.00817610954243-0j)
actual force: n=  31 MOL[i].f[n]=  0.00345507976268
all forces: n= 

s=  0 force(s,n)=  (0.00345507976268-0j)
s=  1 force(s,n)=  (0.00894504670782-0j)
actual force: n=  32 MOL[i].f[n]=  0.030704811009
all forces: n= 

s=  0 force(s,n)=  (0.030704811009-0j)
s=  1 force(s,n)=  (0.0235346015996-0j)
actual force: n=  33 MOL[i].f[n]=  0.142374411261
all forces: n= 

s=  0 force(s,n)=  (0.142374411261-0j)
s=  1 force(s,n)=  (0.248633866099-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0836707358494
all forces: n= 

s=  0 force(s,n)=  (-0.0836707358494-0j)
s=  1 force(s,n)=  (-0.0755657446244-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0127794175149
all forces: n= 

s=  0 force(s,n)=  (-0.0127794175149-0j)
s=  1 force(s,n)=  (0.0538803298247-0j)
actual force: n=  36 MOL[i].f[n]=  0.00231595902271
all forces: n= 

s=  0 force(s,n)=  (0.00231595902271-0j)
s=  1 force(s,n)=  (-0.0114713557355-0j)
actual force: n=  37 MOL[i].f[n]=  0.0302435311578
all forces: n= 

s=  0 force(s,n)=  (0.0302435311578-0j)
s=  1 force(s,n)=  (0.0281108687957-0j)
actual force: n=  38 MOL[i].f[n]=  0.0125411081647
all forces: n= 

s=  0 force(s,n)=  (0.0125411081647-0j)
s=  1 force(s,n)=  (0.0102219439549-0j)
actual force: n=  39 MOL[i].f[n]=  -0.129989863313
all forces: n= 

s=  0 force(s,n)=  (-0.129989863313-0j)
s=  1 force(s,n)=  (-0.243602182017-0j)
actual force: n=  40 MOL[i].f[n]=  0.147562424659
all forces: n= 

s=  0 force(s,n)=  (0.147562424659-0j)
s=  1 force(s,n)=  (0.134360226957-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0133852255879
all forces: n= 

s=  0 force(s,n)=  (-0.0133852255879-0j)
s=  1 force(s,n)=  (-0.0773093520558-0j)
actual force: n=  42 MOL[i].f[n]=  0.0482274902754
all forces: n= 

s=  0 force(s,n)=  (0.0482274902754-0j)
s=  1 force(s,n)=  (0.0648913318584-0j)
actual force: n=  43 MOL[i].f[n]=  -0.111329019873
all forces: n= 

s=  0 force(s,n)=  (-0.111329019873-0j)
s=  1 force(s,n)=  (-0.105542088692-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0210452832474
all forces: n= 

s=  0 force(s,n)=  (-0.0210452832474-0j)
s=  1 force(s,n)=  (-0.0208581002371-0j)
actual force: n=  45 MOL[i].f[n]=  0.0288389671038
all forces: n= 

s=  0 force(s,n)=  (0.0288389671038-0j)
s=  1 force(s,n)=  (0.0658685426663-0j)
actual force: n=  46 MOL[i].f[n]=  0.0615475202751
all forces: n= 

s=  0 force(s,n)=  (0.0615475202751-0j)
s=  1 force(s,n)=  (0.0712166583185-0j)
actual force: n=  47 MOL[i].f[n]=  0.0448862878927
all forces: n= 

s=  0 force(s,n)=  (0.0448862878927-0j)
s=  1 force(s,n)=  (0.0327028413372-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0323990658535
all forces: n= 

s=  0 force(s,n)=  (-0.0323990658535-0j)
s=  1 force(s,n)=  (-0.0459758593596-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0536700788777
all forces: n= 

s=  0 force(s,n)=  (-0.0536700788777-0j)
s=  1 force(s,n)=  (-0.0434518059331-0j)
actual force: n=  50 MOL[i].f[n]=  0.0274801089619
all forces: n= 

s=  0 force(s,n)=  (0.0274801089619-0j)
s=  1 force(s,n)=  (0.0334204273943-0j)
actual force: n=  51 MOL[i].f[n]=  0.0122958602743
all forces: n= 

s=  0 force(s,n)=  (0.0122958602743-0j)
s=  1 force(s,n)=  (0.00450478924729-0j)
actual force: n=  52 MOL[i].f[n]=  -0.015001596312
all forces: n= 

s=  0 force(s,n)=  (-0.015001596312-0j)
s=  1 force(s,n)=  (-0.0186586169401-0j)
actual force: n=  53 MOL[i].f[n]=  0.0610131855776
all forces: n= 

s=  0 force(s,n)=  (0.0610131855776-0j)
s=  1 force(s,n)=  (0.0703446220903-0j)
actual force: n=  54 MOL[i].f[n]=  0.108955324799
all forces: n= 

s=  0 force(s,n)=  (0.108955324799-0j)
s=  1 force(s,n)=  (0.115091005107-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0226138139263
all forces: n= 

s=  0 force(s,n)=  (-0.0226138139263-0j)
s=  1 force(s,n)=  (-0.0215885444957-0j)
actual force: n=  56 MOL[i].f[n]=  0.104050710489
all forces: n= 

s=  0 force(s,n)=  (0.104050710489-0j)
s=  1 force(s,n)=  (0.0906280922366-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0214417497037
all forces: n= 

s=  0 force(s,n)=  (-0.0214417497037-0j)
s=  1 force(s,n)=  (-0.0176315304874-0j)
actual force: n=  58 MOL[i].f[n]=  0.00757335479337
all forces: n= 

s=  0 force(s,n)=  (0.00757335479337-0j)
s=  1 force(s,n)=  (0.00460165354255-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0370453747013
all forces: n= 

s=  0 force(s,n)=  (-0.0370453747013-0j)
s=  1 force(s,n)=  (-0.0393235630972-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0266890334124
all forces: n= 

s=  0 force(s,n)=  (-0.0266890334124-0j)
s=  1 force(s,n)=  (-0.0213873802441-0j)
actual force: n=  61 MOL[i].f[n]=  0.0159646991866
all forces: n= 

s=  0 force(s,n)=  (0.0159646991866-0j)
s=  1 force(s,n)=  (0.00920402101277-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0114521340136
all forces: n= 

s=  0 force(s,n)=  (-0.0114521340136-0j)
s=  1 force(s,n)=  (-0.0113234140399-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0411757438276
all forces: n= 

s=  0 force(s,n)=  (-0.0411757438276-0j)
s=  1 force(s,n)=  (-0.0427944590586-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0218751012674
all forces: n= 

s=  0 force(s,n)=  (-0.0218751012674-0j)
s=  1 force(s,n)=  (-0.0167358928694-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0600973821667
all forces: n= 

s=  0 force(s,n)=  (-0.0600973821667-0j)
s=  1 force(s,n)=  (-0.0608385167077-0j)
actual force: n=  66 MOL[i].f[n]=  0.00112708297443
all forces: n= 

s=  0 force(s,n)=  (0.00112708297443-0j)
s=  1 force(s,n)=  (0.00467063763327-0j)
actual force: n=  67 MOL[i].f[n]=  0.0325320619737
all forces: n= 

s=  0 force(s,n)=  (0.0325320619737-0j)
s=  1 force(s,n)=  (0.034984090071-0j)
actual force: n=  68 MOL[i].f[n]=  -0.124462969108
all forces: n= 

s=  0 force(s,n)=  (-0.124462969108-0j)
s=  1 force(s,n)=  (-0.118262455972-0j)
actual force: n=  69 MOL[i].f[n]=  -0.00172662256494
all forces: n= 

s=  0 force(s,n)=  (-0.00172662256494-0j)
s=  1 force(s,n)=  (-0.00125381376096-0j)
actual force: n=  70 MOL[i].f[n]=  0.0121370550616
all forces: n= 

s=  0 force(s,n)=  (0.0121370550616-0j)
s=  1 force(s,n)=  (0.00989389797048-0j)
actual force: n=  71 MOL[i].f[n]=  0.00490256828009
all forces: n= 

s=  0 force(s,n)=  (0.00490256828009-0j)
s=  1 force(s,n)=  (0.00466198635987-0j)
actual force: n=  72 MOL[i].f[n]=  -0.000739241964597
all forces: n= 

s=  0 force(s,n)=  (-0.000739241964597-0j)
s=  1 force(s,n)=  (-0.00119126116852-0j)
actual force: n=  73 MOL[i].f[n]=  0.000363971251003
all forces: n= 

s=  0 force(s,n)=  (0.000363971251003-0j)
s=  1 force(s,n)=  (0.000349651057578-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0265624544259
all forces: n= 

s=  0 force(s,n)=  (-0.0265624544259-0j)
s=  1 force(s,n)=  (-0.0265434716239-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00878125294998
all forces: n= 

s=  0 force(s,n)=  (-0.00878125294998-0j)
s=  1 force(s,n)=  (-0.00841724261134-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0125885669933
all forces: n= 

s=  0 force(s,n)=  (-0.0125885669933-0j)
s=  1 force(s,n)=  (-0.0120468300242-0j)
actual force: n=  77 MOL[i].f[n]=  0.0039286849577
all forces: n= 

s=  0 force(s,n)=  (0.0039286849577-0j)
s=  1 force(s,n)=  (0.00374224313689-0j)
half  4.72880046895 -13.6080657189 -0.0845547342415 -113.556546289
end  4.72880046895 -14.4536130613 -0.0845547342415 0.2067902911
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.72880046895 -14.4536130613 -0.0845547342415
n= 0 D(0,1,n)=  1.30423600029
n= 1 D(0,1,n)=  -2.96171627255
n= 2 D(0,1,n)=  -2.23352543375
n= 3 D(0,1,n)=  -0.76068963994
n= 4 D(0,1,n)=  1.35826000332
n= 5 D(0,1,n)=  4.45263318851
n= 6 D(0,1,n)=  0.544482374898
n= 7 D(0,1,n)=  -1.53632499253
n= 8 D(0,1,n)=  0.523441751845
n= 9 D(0,1,n)=  4.3938903104
n= 10 D(0,1,n)=  1.53032466349
n= 11 D(0,1,n)=  7.64722966495
n= 12 D(0,1,n)=  1.94487124586
n= 13 D(0,1,n)=  2.03023819007
n= 14 D(0,1,n)=  -5.75930152115
n= 15 D(0,1,n)=  -7.64812369449
n= 16 D(0,1,n)=  -0.892397002365
n= 17 D(0,1,n)=  -0.894355223394
n= 18 D(0,1,n)=  1.4789869369
n= 19 D(0,1,n)=  1.58687500296
n= 20 D(0,1,n)=  -0.747025575399
n= 21 D(0,1,n)=  0.0617612804471
n= 22 D(0,1,n)=  -1.03486270354
n= 23 D(0,1,n)=  -1.07359600259
n= 24 D(0,1,n)=  -1.43792485592
n= 25 D(0,1,n)=  1.32859132732
n= 26 D(0,1,n)=  0.158056776968
n= 27 D(0,1,n)=  0.0813658534185
n= 28 D(0,1,n)=  -0.486280511802
n= 29 D(0,1,n)=  -0.402225340631
n= 30 D(0,1,n)=  0.181846902429
n= 31 D(0,1,n)=  0.383276032731
n= 32 D(0,1,n)=  -1.61671790807
n= 33 D(0,1,n)=  -0.224593390177
n= 34 D(0,1,n)=  -5.5341125731
n= 35 D(0,1,n)=  7.39135710415
n= 36 D(0,1,n)=  -1.758168064
n= 37 D(0,1,n)=  2.98311295863
n= 38 D(0,1,n)=  -1.35309234522
n= 39 D(0,1,n)=  -4.29261059098
n= 40 D(0,1,n)=  1.59510061276
n= 41 D(0,1,n)=  -5.98803696796
n= 42 D(0,1,n)=  0.300906525169
n= 43 D(0,1,n)=  0.272427920654
n= 44 D(0,1,n)=  0.0635402501321
n= 45 D(0,1,n)=  1.13665290005
n= 46 D(0,1,n)=  -1.61578460789
n= 47 D(0,1,n)=  1.29526209226
n= 48 D(0,1,n)=  -6.51454202605
n= 49 D(0,1,n)=  -1.48956155265
n= 50 D(0,1,n)=  -5.18838500165
n= 51 D(0,1,n)=  -1.62294917072
n= 52 D(0,1,n)=  1.22373597101
n= 53 D(0,1,n)=  3.56402592347
n= 54 D(0,1,n)=  4.81568084326
n= 55 D(0,1,n)=  0.833876751943
n= 56 D(0,1,n)=  -0.891045343137
n= 57 D(0,1,n)=  3.73099910718
n= 58 D(0,1,n)=  1.32111113356
n= 59 D(0,1,n)=  1.69956048471
n= 60 D(0,1,n)=  1.88009252054
n= 61 D(0,1,n)=  -1.20949168673
n= 62 D(0,1,n)=  -3.37778337189
n= 63 D(0,1,n)=  0.295439134066
n= 64 D(0,1,n)=  0.104251070977
n= 65 D(0,1,n)=  -0.0660699381952
n= 66 D(0,1,n)=  -0.428590528031
n= 67 D(0,1,n)=  -1.21379732772
n= 68 D(0,1,n)=  0.656629685413
n= 69 D(0,1,n)=  2.81073115265
n= 70 D(0,1,n)=  1.35231473256
n= 71 D(0,1,n)=  1.6245954616
n= 72 D(0,1,n)=  -0.0347052678656
n= 73 D(0,1,n)=  0.0371487674515
n= 74 D(0,1,n)=  0.0794383208907
n= 75 D(0,1,n)=  -0.239045859396
n= 76 D(0,1,n)=  0.0336840914334
n= 77 D(0,1,n)=  0.435389268135
v=  [-0.00033422477463205825, 0.00032393459182445295, -0.00058696496930906123, -0.0006987722228540622, -0.00051952338428673485, -0.00064616525707133902, 0.0007646646671327017, -0.00011545542768222054, -0.00047515432661786333, 0.00024589711683247823, -0.00044204663829581874, 0.00017861982951596986, -0.0001978499628001276, 0.00044941746435856221, 0.00095036667985629497, 0.00051829646550105297, -0.00025337740442302572, 0.00039700091982906589, 0.00031351627813054037, 0.00091596687683788858, 0.00087734212508173873, -0.00075453675820117262, 0.00048392156045002374, -0.00037526943315315003, -0.0023112052181012989, -0.0020606724388119251, 0.0010831408804751488, -0.002695286060950024, 0.001035818125261333, 0.00057492731562941836, 0.0018818427134029794, 0.00044898228417938299, -0.0025780771386943258, 1.3793013936953755e-06, -0.00018007079204221944, 0.00013276719824749004, 9.7583958536643021e-05, -0.00028894632325343535, 0.0018134499060133201, -0.00040409858861492669, 0.00035276122628596549, -0.00011987014119263445, 0.00058154429066975077, -0.0028201917670773445, -0.0025502874369248895, -0.00032157167441303441, -0.00056658796390066123, 0.00011803741088030573, 0.00066684587060768686, 0.00096608718744794965, -0.00030227731578215752, 0.00034023981988482658, 0.00014102106348451009, -0.00032219870064041509, 0.00021233985472544046, -0.00046159439153659136, 1.169814014704493e-05, 0.0038795319858513548, 0.0021245086796150055, 0.00022325021446650397, -0.00029624687886562319, -0.00077515154563884852, 0.00048412939224596951, 0.00016974039955013957, 0.0038282239012784477, -0.0001568454686477617, -0.00089862949442255993, 0.00079883924510132463, 6.006181116553869e-05, 0.001435190431560294, -0.00075690794574489843, 0.00039614497350462242, 0.0018724807085067471, -0.0024446612505490931, -1.8927120946977663e-05, 0.0011140926538156519, 0.0025493174515839817, 0.0021149372452864365]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999836
Pold_max = 1.9999828
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999828
den_err = 1.9998594
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999921
Pold_max = 1.9999836
den_err = 1.9999380
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999918
Pold_max = 1.9999921
den_err = 1.9999962
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999998
den_err = 1.9999942
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999918
Pold_max = 1.9999918
den_err = 1.9999942
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999785
Pold_max = 1.9999997
den_err = 0.39999884
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999323
Pold_max = 1.6007127
den_err = 0.31999370
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9094234
Pold_max = 1.4911328
den_err = 0.25598474
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5302609
Pold_max = 1.4108388
den_err = 0.18620277
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4977248
Pold_max = 1.3609955
den_err = 0.12610624
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4762228
Pold_max = 1.3171932
den_err = 0.10075578
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4618042
Pold_max = 1.3463882
den_err = 0.080612191
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4520272
Pold_max = 1.3677193
den_err = 0.064793140
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4453452
Pold_max = 1.3833936
den_err = 0.052375895
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4407614
Pold_max = 1.3949571
den_err = 0.042286907
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4376209
Pold_max = 1.4035110
den_err = 0.034117081
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4354855
Pold_max = 1.4098482
den_err = 0.027514170
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4340568
Pold_max = 1.4145443
den_err = 0.022183966
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4331284
Pold_max = 1.4180203
den_err = 0.017884359
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4325559
Pold_max = 1.4205859
den_err = 0.014417714
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4322365
Pold_max = 1.4224701
den_err = 0.011623475
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4320969
Pold_max = 1.4238432
den_err = 0.0093715883
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4320842
Pold_max = 1.4248320
den_err = 0.0075569167
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4321600
Pold_max = 1.4255318
den_err = 0.0060945761
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4322963
Pold_max = 1.4267367
den_err = 0.0049160969
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4324727
Pold_max = 1.4278214
den_err = 0.0040151986
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4326743
Pold_max = 1.4287164
den_err = 0.0033523281
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4328904
Pold_max = 1.4294676
den_err = 0.0028096550
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4331131
Pold_max = 1.4301090
den_err = 0.0023643175
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4333368
Pold_max = 1.4306653
den_err = 0.0020403075
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4335574
Pold_max = 1.4311548
den_err = 0.0017776900
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4337722
Pold_max = 1.4315912
den_err = 0.0015506991
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4339793
Pold_max = 1.4319845
den_err = 0.0013545023
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4341775
Pold_max = 1.4323420
den_err = 0.0011848529
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4343661
Pold_max = 1.4326695
den_err = 0.0010380502
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4345446
Pold_max = 1.4329711
den_err = 0.00091088984
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4347131
Pold_max = 1.4332501
den_err = 0.00080061001
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4348716
Pold_max = 1.4335090
den_err = 0.00070483788
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4350203
Pold_max = 1.4337498
den_err = 0.00062153969
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4351595
Pold_max = 1.4339742
den_err = 0.00054897489
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4352898
Pold_max = 1.4341834
den_err = 0.00048565517
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4354113
Pold_max = 1.4343786
den_err = 0.00043030831
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4355247
Pold_max = 1.4345608
den_err = 0.00038184675
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4356304
Pold_max = 1.4347309
den_err = 0.00033934033
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4357287
Pold_max = 1.4348897
den_err = 0.00030199293
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4358202
Pold_max = 1.4350378
den_err = 0.00026912247
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4359053
Pold_max = 1.4351760
den_err = 0.00024014385
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4359843
Pold_max = 1.4353048
den_err = 0.00021455451
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4360577
Pold_max = 1.4354249
den_err = 0.00019192208
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4361259
Pold_max = 1.4355368
den_err = 0.00017187402
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4361892
Pold_max = 1.4356410
den_err = 0.00015408876
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4362480
Pold_max = 1.4357380
den_err = 0.00013828824
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4363025
Pold_max = 1.4358282
den_err = 0.00012423159
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4363530
Pold_max = 1.4359122
den_err = 0.00011173387
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4363999
Pold_max = 1.4359902
den_err = 0.00010139913
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4364434
Pold_max = 1.4360628
den_err = 9.2078791e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4364837
Pold_max = 1.4361302
den_err = 8.3662064e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4365211
Pold_max = 1.4361929
den_err = 7.6052292e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4365558
Pold_max = 1.4362510
den_err = 6.9164811e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4365879
Pold_max = 1.4363050
den_err = 6.2925191e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4366177
Pold_max = 1.4363552
den_err = 5.7267768e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4366453
Pold_max = 1.4364017
den_err = 5.2134428e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4366709
Pold_max = 1.4364449
den_err = 4.7473578e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4366946
Pold_max = 1.4364850
den_err = 4.3239288e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4367166
Pold_max = 1.4365222
den_err = 3.9390565e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4367369
Pold_max = 1.4365567
den_err = 3.5890735e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4367558
Pold_max = 1.4365886
den_err = 3.2706918e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4367733
Pold_max = 1.4366183
den_err = 2.9809579e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4367895
Pold_max = 1.4366458
den_err = 2.7172139e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4368045
Pold_max = 1.4366713
den_err = 2.4770644e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4368184
Pold_max = 1.4366949
den_err = 2.2583476e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4368313
Pold_max = 1.4367169
den_err = 2.0591098e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4368433
Pold_max = 1.4367372
den_err = 1.8829327e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4368543
Pold_max = 1.4367560
den_err = 1.7452385e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4368646
Pold_max = 1.4367735
den_err = 1.6175391e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4368741
Pold_max = 1.4367896
den_err = 1.4991219e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4368829
Pold_max = 1.4368046
den_err = 1.3893226e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4368910
Pold_max = 1.4368185
den_err = 1.2875229e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4368986
Pold_max = 1.4368314
den_err = 1.1931472e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4369056
Pold_max = 1.4368433
den_err = 1.1056601e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4369121
Pold_max = 1.4368544
den_err = 1.0245637e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4369181
Pold_max = 1.4368646
den_err = 9.4939543e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8010000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Derivative couplings computations for all atoms, time = 3.6980000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.04596
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3380000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.36193
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3390000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.176
actual force: n=  0 MOL[i].f[n]=  0.0770561545883
all forces: n= 

s=  0 force(s,n)=  (0.0770561545883-0j)
s=  1 force(s,n)=  (0.0584623569902-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0877884513749
all forces: n= 

s=  0 force(s,n)=  (-0.0877884513749-0j)
s=  1 force(s,n)=  (-0.0315910667103-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0682278453147
all forces: n= 

s=  0 force(s,n)=  (-0.0682278453147-0j)
s=  1 force(s,n)=  (-0.0272808975555-0j)
actual force: n=  3 MOL[i].f[n]=  -0.061851324961
all forces: n= 

s=  0 force(s,n)=  (-0.061851324961-0j)
s=  1 force(s,n)=  (-0.0293440679404-0j)
actual force: n=  4 MOL[i].f[n]=  0.0770072805501
all forces: n= 

s=  0 force(s,n)=  (0.0770072805501-0j)
s=  1 force(s,n)=  (0.0852393690746-0j)
actual force: n=  5 MOL[i].f[n]=  0.0416663191291
all forces: n= 

s=  0 force(s,n)=  (0.0416663191291-0j)
s=  1 force(s,n)=  (0.033863043414-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0612455298865
all forces: n= 

s=  0 force(s,n)=  (-0.0612455298865-0j)
s=  1 force(s,n)=  (-0.102271615441-0j)
actual force: n=  7 MOL[i].f[n]=  0.0274845544225
all forces: n= 

s=  0 force(s,n)=  (0.0274845544225-0j)
s=  1 force(s,n)=  (0.0510225659116-0j)
actual force: n=  8 MOL[i].f[n]=  0.104898198428
all forces: n= 

s=  0 force(s,n)=  (0.104898198428-0j)
s=  1 force(s,n)=  (0.159497973539-0j)
actual force: n=  9 MOL[i].f[n]=  -0.00978205866522
all forces: n= 

s=  0 force(s,n)=  (-0.00978205866522-0j)
s=  1 force(s,n)=  (-0.00568466942038-0j)
actual force: n=  10 MOL[i].f[n]=  0.0103122924296
all forces: n= 

s=  0 force(s,n)=  (0.0103122924296-0j)
s=  1 force(s,n)=  (-0.0313485414036-0j)
actual force: n=  11 MOL[i].f[n]=  0.0580601261972
all forces: n= 

s=  0 force(s,n)=  (0.0580601261972-0j)
s=  1 force(s,n)=  (-0.0147323688229-0j)
actual force: n=  12 MOL[i].f[n]=  0.0272993036746
all forces: n= 

s=  0 force(s,n)=  (0.0272993036746-0j)
s=  1 force(s,n)=  (-0.0403060635512-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0351265297724
all forces: n= 

s=  0 force(s,n)=  (-0.0351265297724-0j)
s=  1 force(s,n)=  (-0.0469324415343-0j)
actual force: n=  14 MOL[i].f[n]=  -0.062237298556
all forces: n= 

s=  0 force(s,n)=  (-0.062237298556-0j)
s=  1 force(s,n)=  (-0.0465505523579-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0312720603863
all forces: n= 

s=  0 force(s,n)=  (-0.0312720603863-0j)
s=  1 force(s,n)=  (0.0403546249557-0j)
actual force: n=  16 MOL[i].f[n]=  0.143061784715
all forces: n= 

s=  0 force(s,n)=  (0.143061784715-0j)
s=  1 force(s,n)=  (0.0898340221253-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0110000696187
all forces: n= 

s=  0 force(s,n)=  (-0.0110000696187-0j)
s=  1 force(s,n)=  (-0.0295250978028-0j)
actual force: n=  18 MOL[i].f[n]=  -0.000603033428469
all forces: n= 

s=  0 force(s,n)=  (-0.000603033428469-0j)
s=  1 force(s,n)=  (-0.00369085615123-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0482335247677
all forces: n= 

s=  0 force(s,n)=  (-0.0482335247677-0j)
s=  1 force(s,n)=  (-0.0445728455827-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0113203541557
all forces: n= 

s=  0 force(s,n)=  (-0.0113203541557-0j)
s=  1 force(s,n)=  (-0.0116708923473-0j)
actual force: n=  21 MOL[i].f[n]=  -0.000662717877987
all forces: n= 

s=  0 force(s,n)=  (-0.000662717877987-0j)
s=  1 force(s,n)=  (-0.0023785463119-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0432916583051
all forces: n= 

s=  0 force(s,n)=  (-0.0432916583051-0j)
s=  1 force(s,n)=  (-0.0429686110155-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0351318078039
all forces: n= 

s=  0 force(s,n)=  (-0.0351318078039-0j)
s=  1 force(s,n)=  (-0.0338224129776-0j)
actual force: n=  24 MOL[i].f[n]=  -0.03058611433
all forces: n= 

s=  0 force(s,n)=  (-0.03058611433-0j)
s=  1 force(s,n)=  (-0.0268260302446-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0240139917926
all forces: n= 

s=  0 force(s,n)=  (-0.0240139917926-0j)
s=  1 force(s,n)=  (-0.0274949784075-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0376128201618
all forces: n= 

s=  0 force(s,n)=  (-0.0376128201618-0j)
s=  1 force(s,n)=  (-0.0350955323459-0j)
actual force: n=  27 MOL[i].f[n]=  0.0266833239507
all forces: n= 

s=  0 force(s,n)=  (0.0266833239507-0j)
s=  1 force(s,n)=  (0.0240109987607-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00900438755778
all forces: n= 

s=  0 force(s,n)=  (-0.00900438755778-0j)
s=  1 force(s,n)=  (-0.00886970369506-0j)
actual force: n=  29 MOL[i].f[n]=  0.014310947782
all forces: n= 

s=  0 force(s,n)=  (0.014310947782-0j)
s=  1 force(s,n)=  (0.0127624866796-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0271558645684
all forces: n= 

s=  0 force(s,n)=  (-0.0271558645684-0j)
s=  1 force(s,n)=  (-0.0308711787179-0j)
actual force: n=  31 MOL[i].f[n]=  0.00390788712741
all forces: n= 

s=  0 force(s,n)=  (0.00390788712741-0j)
s=  1 force(s,n)=  (0.0100176633815-0j)
actual force: n=  32 MOL[i].f[n]=  0.0647506430023
all forces: n= 

s=  0 force(s,n)=  (0.0647506430023-0j)
s=  1 force(s,n)=  (0.056264334761-0j)
actual force: n=  33 MOL[i].f[n]=  0.148159004841
all forces: n= 

s=  0 force(s,n)=  (0.148159004841-0j)
s=  1 force(s,n)=  (0.251780344625-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0819539152377
all forces: n= 

s=  0 force(s,n)=  (-0.0819539152377-0j)
s=  1 force(s,n)=  (-0.0738440289101-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0287902882545
all forces: n= 

s=  0 force(s,n)=  (-0.0287902882545-0j)
s=  1 force(s,n)=  (0.0410231802158-0j)
actual force: n=  36 MOL[i].f[n]=  0.00113763993862
all forces: n= 

s=  0 force(s,n)=  (0.00113763993862-0j)
s=  1 force(s,n)=  (-0.0119085561112-0j)
actual force: n=  37 MOL[i].f[n]=  0.0330460760455
all forces: n= 

s=  0 force(s,n)=  (0.0330460760455-0j)
s=  1 force(s,n)=  (0.0307913526093-0j)
actual force: n=  38 MOL[i].f[n]=  0.00970865813453
all forces: n= 

s=  0 force(s,n)=  (0.00970865813453-0j)
s=  1 force(s,n)=  (0.00742640276654-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0930612505207
all forces: n= 

s=  0 force(s,n)=  (-0.0930612505207-0j)
s=  1 force(s,n)=  (-0.207622724216-0j)
actual force: n=  40 MOL[i].f[n]=  0.0743229135137
all forces: n= 

s=  0 force(s,n)=  (0.0743229135137-0j)
s=  1 force(s,n)=  (0.0597526905959-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0131424524906
all forces: n= 

s=  0 force(s,n)=  (-0.0131424524906-0j)
s=  1 force(s,n)=  (-0.0788849269972-0j)
actual force: n=  42 MOL[i].f[n]=  0.0169189255735
all forces: n= 

s=  0 force(s,n)=  (0.0169189255735-0j)
s=  1 force(s,n)=  (0.0332708183352-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0424461855488
all forces: n= 

s=  0 force(s,n)=  (-0.0424461855488-0j)
s=  1 force(s,n)=  (-0.0363729420411-0j)
actual force: n=  44 MOL[i].f[n]=  -0.010715931413
all forces: n= 

s=  0 force(s,n)=  (-0.010715931413-0j)
s=  1 force(s,n)=  (-0.0109232797984-0j)
actual force: n=  45 MOL[i].f[n]=  0.0470621713753
all forces: n= 

s=  0 force(s,n)=  (0.0470621713753-0j)
s=  1 force(s,n)=  (0.0844502482102-0j)
actual force: n=  46 MOL[i].f[n]=  0.0624646968028
all forces: n= 

s=  0 force(s,n)=  (0.0624646968028-0j)
s=  1 force(s,n)=  (0.0730321212561-0j)
actual force: n=  47 MOL[i].f[n]=  0.040991879307
all forces: n= 

s=  0 force(s,n)=  (0.040991879307-0j)
s=  1 force(s,n)=  (0.029769163501-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0485505992264
all forces: n= 

s=  0 force(s,n)=  (-0.0485505992264-0j)
s=  1 force(s,n)=  (-0.0612611397229-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0567155770616
all forces: n= 

s=  0 force(s,n)=  (-0.0567155770616-0j)
s=  1 force(s,n)=  (-0.0454158502323-0j)
actual force: n=  50 MOL[i].f[n]=  0.0534164269751
all forces: n= 

s=  0 force(s,n)=  (0.0534164269751-0j)
s=  1 force(s,n)=  (0.0590976614824-0j)
actual force: n=  51 MOL[i].f[n]=  -0.000262282035561
all forces: n= 

s=  0 force(s,n)=  (-0.000262282035561-0j)
s=  1 force(s,n)=  (-0.00824934196385-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0135064139862
all forces: n= 

s=  0 force(s,n)=  (-0.0135064139862-0j)
s=  1 force(s,n)=  (-0.0172650142552-0j)
actual force: n=  53 MOL[i].f[n]=  0.0855741846215
all forces: n= 

s=  0 force(s,n)=  (0.0855741846215-0j)
s=  1 force(s,n)=  (0.0931070104132-0j)
actual force: n=  54 MOL[i].f[n]=  0.128909285518
all forces: n= 

s=  0 force(s,n)=  (0.128909285518-0j)
s=  1 force(s,n)=  (0.135483627982-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0143793534246
all forces: n= 

s=  0 force(s,n)=  (-0.0143793534246-0j)
s=  1 force(s,n)=  (-0.0138931904936-0j)
actual force: n=  56 MOL[i].f[n]=  0.100462848521
all forces: n= 

s=  0 force(s,n)=  (0.100462848521-0j)
s=  1 force(s,n)=  (0.0865139955627-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0300653879002
all forces: n= 

s=  0 force(s,n)=  (-0.0300653879002-0j)
s=  1 force(s,n)=  (-0.0262196587357-0j)
actual force: n=  58 MOL[i].f[n]=  0.00577721489344
all forces: n= 

s=  0 force(s,n)=  (0.00577721489344-0j)
s=  1 force(s,n)=  (0.00288433904444-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0566174219687
all forces: n= 

s=  0 force(s,n)=  (-0.0566174219687-0j)
s=  1 force(s,n)=  (-0.0589803058675-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0182150481932
all forces: n= 

s=  0 force(s,n)=  (-0.0182150481932-0j)
s=  1 force(s,n)=  (-0.0147611388324-0j)
actual force: n=  61 MOL[i].f[n]=  0.0198414888033
all forces: n= 

s=  0 force(s,n)=  (0.0198414888033-0j)
s=  1 force(s,n)=  (0.0118341471719-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0317571068762
all forces: n= 

s=  0 force(s,n)=  (-0.0317571068762-0j)
s=  1 force(s,n)=  (-0.0306251333482-0j)
actual force: n=  63 MOL[i].f[n]=  -0.046569622437
all forces: n= 

s=  0 force(s,n)=  (-0.046569622437-0j)
s=  1 force(s,n)=  (-0.0485785753313-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0279539711798
all forces: n= 

s=  0 force(s,n)=  (-0.0279539711798-0j)
s=  1 force(s,n)=  (-0.0222475396756-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0629854752399
all forces: n= 

s=  0 force(s,n)=  (-0.0629854752399-0j)
s=  1 force(s,n)=  (-0.0636969535465-0j)
actual force: n=  66 MOL[i].f[n]=  0.0192494848973
all forces: n= 

s=  0 force(s,n)=  (0.0192494848973-0j)
s=  1 force(s,n)=  (0.0241135561331-0j)
actual force: n=  67 MOL[i].f[n]=  0.0275411625442
all forces: n= 

s=  0 force(s,n)=  (0.0275411625442-0j)
s=  1 force(s,n)=  (0.0306162259689-0j)
actual force: n=  68 MOL[i].f[n]=  -0.110417548097
all forces: n= 

s=  0 force(s,n)=  (-0.110417548097-0j)
s=  1 force(s,n)=  (-0.103202536093-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0204352536013
all forces: n= 

s=  0 force(s,n)=  (-0.0204352536013-0j)
s=  1 force(s,n)=  (-0.0198415174521-0j)
actual force: n=  70 MOL[i].f[n]=  0.0115077966024
all forces: n= 

s=  0 force(s,n)=  (0.0115077966024-0j)
s=  1 force(s,n)=  (0.00886379199704-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00223218063409
all forces: n= 

s=  0 force(s,n)=  (-0.00223218063409-0j)
s=  1 force(s,n)=  (-0.00256789864452-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00463348496362
all forces: n= 

s=  0 force(s,n)=  (-0.00463348496362-0j)
s=  1 force(s,n)=  (-0.00507726463369-0j)
actual force: n=  73 MOL[i].f[n]=  0.00242765537492
all forces: n= 

s=  0 force(s,n)=  (0.00242765537492-0j)
s=  1 force(s,n)=  (0.00227332395095-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0278108046396
all forces: n= 

s=  0 force(s,n)=  (-0.0278108046396-0j)
s=  1 force(s,n)=  (-0.0277892286802-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00752366137556
all forces: n= 

s=  0 force(s,n)=  (-0.00752366137556-0j)
s=  1 force(s,n)=  (-0.00703363121474-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0142888438159
all forces: n= 

s=  0 force(s,n)=  (-0.0142888438159-0j)
s=  1 force(s,n)=  (-0.0133448591307-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00384082687346
all forces: n= 

s=  0 force(s,n)=  (-0.00384082687346-0j)
s=  1 force(s,n)=  (-0.00397723515052-0j)
half  4.7148250245 -15.2991604037 -0.061851324961 -113.549519892
end  4.7148250245 -15.9176736533 -0.061851324961 0.199674734109
Hopping probability matrix = 

     0.71691512     0.28308488
     0.11401923     0.88598077
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.7148250245 -15.9176736533 -0.061851324961
n= 0 D(0,1,n)=  0.90972777715
n= 1 D(0,1,n)=  -0.608287635577
n= 2 D(0,1,n)=  -0.462940598108
n= 3 D(0,1,n)=  -0.618147834198
n= 4 D(0,1,n)=  0.45537000495
n= 5 D(0,1,n)=  2.94783648194
n= 6 D(0,1,n)=  0.647300292192
n= 7 D(0,1,n)=  -0.884309794994
n= 8 D(0,1,n)=  0.98671940809
n= 9 D(0,1,n)=  2.15945270289
n= 10 D(0,1,n)=  0.827210299838
n= 11 D(0,1,n)=  6.35170565521
n= 12 D(0,1,n)=  -3.33022240772
n= 13 D(0,1,n)=  -4.33403599094
n= 14 D(0,1,n)=  -5.8978904268
n= 15 D(0,1,n)=  0.031056588303
n= 16 D(0,1,n)=  3.92730581645
n= 17 D(0,1,n)=  -4.01565651416
n= 18 D(0,1,n)=  1.17243980028
n= 19 D(0,1,n)=  0.995323535375
n= 20 D(0,1,n)=  -0.763172179579
n= 21 D(0,1,n)=  -0.0619148579161
n= 22 D(0,1,n)=  -1.01230408919
n= 23 D(0,1,n)=  -0.838301174226
n= 24 D(0,1,n)=  -1.14526365106
n= 25 D(0,1,n)=  1.08865941447
n= 26 D(0,1,n)=  0.00704088503654
n= 27 D(0,1,n)=  0.0486371618448
n= 28 D(0,1,n)=  0.642423566812
n= 29 D(0,1,n)=  0.605040166624
n= 30 D(0,1,n)=  -0.286896075025
n= 31 D(0,1,n)=  -0.114933606322
n= 32 D(0,1,n)=  1.47613376289
n= 33 D(0,1,n)=  0.785320653087
n= 34 D(0,1,n)=  -4.53848846064
n= 35 D(0,1,n)=  8.47145133968
n= 36 D(0,1,n)=  -1.21478859383
n= 37 D(0,1,n)=  1.22007861195
n= 38 D(0,1,n)=  -0.522677153708
n= 39 D(0,1,n)=  -2.1101317501
n= 40 D(0,1,n)=  3.2793709617
n= 41 D(0,1,n)=  -6.5328276953
n= 42 D(0,1,n)=  -0.243291144221
n= 43 D(0,1,n)=  -0.409786659737
n= 44 D(0,1,n)=  0.0762316084663
n= 45 D(0,1,n)=  5.09946046027
n= 46 D(0,1,n)=  -0.562192681127
n= 47 D(0,1,n)=  0.473009587618
n= 48 D(0,1,n)=  7.7844145892
n= 49 D(0,1,n)=  0.996306018237
n= 50 D(0,1,n)=  11.2847078088
n= 51 D(0,1,n)=  -4.74734198014
n= 52 D(0,1,n)=  -0.288555325223
n= 53 D(0,1,n)=  -2.61619647255
n= 54 D(0,1,n)=  -2.24991735084
n= 55 D(0,1,n)=  -2.25323963606
n= 56 D(0,1,n)=  -7.37329548584
n= 57 D(0,1,n)=  -4.29997581973
n= 58 D(0,1,n)=  1.02897904027
n= 59 D(0,1,n)=  -4.78306959348
n= 60 D(0,1,n)=  -0.850603981815
n= 61 D(0,1,n)=  0.641653975155
n= 62 D(0,1,n)=  -3.50937237253
n= 63 D(0,1,n)=  0.181458280885
n= 64 D(0,1,n)=  0.013894252074
n= 65 D(0,1,n)=  -0.00510289348384
n= 66 D(0,1,n)=  -0.625542532485
n= 67 D(0,1,n)=  -1.15160727426
n= 68 D(0,1,n)=  1.66615677162
n= 69 D(0,1,n)=  3.02710678078
n= 70 D(0,1,n)=  1.2978417435
n= 71 D(0,1,n)=  2.13993286565
n= 72 D(0,1,n)=  0.127763059444
n= 73 D(0,1,n)=  -0.23535951862
n= 74 D(0,1,n)=  0.661092062481
n= 75 D(0,1,n)=  -0.190100167253
n= 76 D(0,1,n)=  -0.0213165680864
n= 77 D(0,1,n)=  0.173444155714
v=  [-0.00026383568267476863, 0.00024374178425915302, -0.00064928959611619042, -0.00075527203943094243, -0.00044917893768172215, -0.00060810399662598706, 0.00070871823095002928, -9.0348895452698722e-05, -0.0003793321437599509, 0.00023696142271957185, -0.00043262658737326946, 0.00023165646992169859, -0.00017291265302924307, 0.00041733015676448848, 0.0008935142849419241, 0.00048973013039142516, -0.0001226936300548155, 0.00038695259966481057, 0.0003069522208223523, 0.00039094188518019266, 0.00075411934850107992, -0.0007617504845468478, 1.268910024890918e-05, -0.00075768140051389425, -0.0026441370222412891, -0.0023220662702037181, 0.00067372293545060757, -0.0024048363788649694, 0.00093780479272603746, 0.00073070289446303604, 0.0015862493965735735, 0.00049151988466259616, -0.0018732622621985356, 0.00011743385653610169, -0.00024426618256405755, 0.00011021545325308192, 0.00010996724178541786, 7.0762320965355935e-05, 0.0019191292686690272, -0.0004769944753129284, 0.00041097917040606183, -0.00013016476674652128, 0.00076570787400460547, -0.003282221202433933, -0.0026669310334233101, -0.00027858142235140897, -0.00050952784572021019, 0.00015548258547360661, 0.00062249597264319931, 0.00091427876292258918, -0.00025348259185040551, 0.00034000023104966445, 0.00012868325320615547, -0.00024402857675246209, 0.00033009563427288175, -0.00047472961267364041, 0.00010346872901970511, 0.0035522683220922621, 0.0021873940319884948, -0.00039303403264069885, -0.00031288592228959896, -0.00075702678471085776, 0.00045511997790199531, -0.0003371729091747439, 0.0035239431431096494, -0.00084244638153198727, -0.00088104551596152872, 0.00082399748759723432, -4.0802175471193477e-05, 0.0012127513935008467, -0.00063164484618333271, 0.00037184754501615397, 0.0018220449293243908, -0.0024182360670464351, -0.00032164950219972649, 0.0010321971201601649, 0.0023937824758308922, 0.0020731295999420417]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999844
Pold_max = 1.9999896
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999896
den_err = 1.9998573
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999926
Pold_max = 1.9999844
den_err = 1.9999435
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999919
Pold_max = 1.9999926
den_err = 1.9999961
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999940
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999919
Pold_max = 1.9999919
den_err = 1.9999940
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999797
Pold_max = 1.9999997
den_err = 0.39999880
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999351
Pold_max = 1.6007424
den_err = 0.31999365
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9172660
Pold_max = 1.4875936
den_err = 0.25598554
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5272138
Pold_max = 1.4085537
den_err = 0.18778705
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4934900
Pold_max = 1.3590836
den_err = 0.12596954
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4712722
Pold_max = 1.3231978
den_err = 0.10051095
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4590138
Pold_max = 1.3537172
den_err = 0.080395027
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4542852
Pold_max = 1.3761366
den_err = 0.064691111
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4509429
Pold_max = 1.3927120
den_err = 0.052302792
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4485432
Pold_max = 1.4050266
den_err = 0.042234584
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4467921
Pold_max = 1.4142099
den_err = 0.034080117
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4454918
Pold_max = 1.4210766
den_err = 0.027488692
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4445074
Pold_max = 1.4262197
den_err = 0.022167100
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4437467
Pold_max = 1.4300741
den_err = 0.017873928
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4431453
Pold_max = 1.4329608
den_err = 0.014412059
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4426589
Pold_max = 1.4351179
den_err = 0.011621322
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4422562
Pold_max = 1.4367234
den_err = 0.0093719628
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4419152
Pold_max = 1.4379105
den_err = 0.0075590740
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4416204
Pold_max = 1.4387796
den_err = 0.0060979497
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4413610
Pold_max = 1.4394067
den_err = 0.0049202586
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4411292
Pold_max = 1.4398495
den_err = 0.0040905162
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4409193
Pold_max = 1.4401518
den_err = 0.0034196679
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4407274
Pold_max = 1.4403473
den_err = 0.0028699832
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4405506
Pold_max = 1.4404617
den_err = 0.0024184704
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4403868
Pold_max = 1.4405148
den_err = 0.0020535471
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4402344
Pold_max = 1.4405220
den_err = 0.0017594742
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4400923
Pold_max = 1.4404949
den_err = 0.0015349526
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4399594
Pold_max = 1.4404428
den_err = 0.0013409420
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4398350
Pold_max = 1.4403727
den_err = 0.0011732199
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4397186
Pold_max = 1.4402901
den_err = 0.0010281101
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4396096
Pold_max = 1.4401991
den_err = 0.00090243195
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4395075
Pold_max = 1.4401030
den_err = 0.00079344582
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4394120
Pold_max = 1.4400043
den_err = 0.00069879973
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4393227
Pold_max = 1.4399049
den_err = 0.00061647908
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4392391
Pold_max = 1.4398064
den_err = 0.00054476076
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4391610
Pold_max = 1.4397096
den_err = 0.00048217222
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4390881
Pold_max = 1.4396155
den_err = 0.00042745539
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4390201
Pold_max = 1.4395246
den_err = 0.00037953532
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4389566
Pold_max = 1.4394373
den_err = 0.00033749305
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4388974
Pold_max = 1.4393539
den_err = 0.00030054239
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4388423
Pold_max = 1.4392744
den_err = 0.00026801000
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4387910
Pold_max = 1.4391990
den_err = 0.00023931850
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4387432
Pold_max = 1.4391277
den_err = 0.00021397207
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4386988
Pold_max = 1.4390603
den_err = 0.00019154427
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4386574
Pold_max = 1.4389969
den_err = 0.00017296620
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4386190
Pold_max = 1.4389373
den_err = 0.00015655388
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4385833
Pold_max = 1.4388813
den_err = 0.00014184297
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4385501
Pold_max = 1.4388289
den_err = 0.00012863044
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4385194
Pold_max = 1.4387797
den_err = 0.00011674198
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4384908
Pold_max = 1.4387338
den_err = 0.00010602732
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4384642
Pold_max = 1.4386909
den_err = 9.6356302e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4384396
Pold_max = 1.4386509
den_err = 8.7615749e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4384168
Pold_max = 1.4386136
den_err = 7.9706834e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4383956
Pold_max = 1.4385788
den_err = 7.2542928e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4383760
Pold_max = 1.4385464
den_err = 6.6047811e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4383578
Pold_max = 1.4385162
den_err = 6.0154193e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4383409
Pold_max = 1.4384882
den_err = 5.4802467e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4383252
Pold_max = 1.4384621
den_err = 4.9939677e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4383107
Pold_max = 1.4384378
den_err = 4.5518639e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4382973
Pold_max = 1.4384153
den_err = 4.1497210e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4382848
Pold_max = 1.4383944
den_err = 3.7837656e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4382733
Pold_max = 1.4383750
den_err = 3.4506121e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4382626
Pold_max = 1.4383569
den_err = 3.1472168e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4382527
Pold_max = 1.4383402
den_err = 2.8708388e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4382435
Pold_max = 1.4383247
den_err = 2.6190059e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4382350
Pold_max = 1.4383103
den_err = 2.3894852e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4382271
Pold_max = 1.4382969
den_err = 2.1802574e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4382198
Pold_max = 1.4382845
den_err = 1.9894941e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4382131
Pold_max = 1.4382731
den_err = 1.8155387e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4382068
Pold_max = 1.4382624
den_err = 1.6568883e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4382010
Pold_max = 1.4382526
den_err = 1.5121789e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4381957
Pold_max = 1.4382434
den_err = 1.3942212e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4381907
Pold_max = 1.4382349
den_err = 1.2923971e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4381861
Pold_max = 1.4382271
den_err = 1.1979636e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4381818
Pold_max = 1.4382198
den_err = 1.1103915e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4381779
Pold_max = 1.4382131
den_err = 1.0291884e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4381742
Pold_max = 1.4382068
den_err = 9.5389587e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.0060000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1510000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.96344
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7920000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.28086
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7770000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.726
actual force: n=  0 MOL[i].f[n]=  0.0812176847842
all forces: n= 

s=  0 force(s,n)=  (0.0812176847842-0j)
s=  1 force(s,n)=  (0.0623952081305-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0860407245316
all forces: n= 

s=  0 force(s,n)=  (-0.0860407245316-0j)
s=  1 force(s,n)=  (-0.0256174477186-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0632759339826
all forces: n= 

s=  0 force(s,n)=  (-0.0632759339826-0j)
s=  1 force(s,n)=  (-0.0225533264646-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0369715933792
all forces: n= 

s=  0 force(s,n)=  (-0.0369715933792-0j)
s=  1 force(s,n)=  (-0.00768984993462-0j)
actual force: n=  4 MOL[i].f[n]=  0.0953054207118
all forces: n= 

s=  0 force(s,n)=  (0.0953054207118-0j)
s=  1 force(s,n)=  (0.10330695314-0j)
actual force: n=  5 MOL[i].f[n]=  0.0411159134929
all forces: n= 

s=  0 force(s,n)=  (0.0411159134929-0j)
s=  1 force(s,n)=  (0.0343520551468-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0943737006164
all forces: n= 

s=  0 force(s,n)=  (-0.0943737006164-0j)
s=  1 force(s,n)=  (-0.130876174774-0j)
actual force: n=  7 MOL[i].f[n]=  0.0171695050527
all forces: n= 

s=  0 force(s,n)=  (0.0171695050527-0j)
s=  1 force(s,n)=  (0.038994615942-0j)
actual force: n=  8 MOL[i].f[n]=  0.119209415223
all forces: n= 

s=  0 force(s,n)=  (0.119209415223-0j)
s=  1 force(s,n)=  (0.170778323628-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0546565037567
all forces: n= 

s=  0 force(s,n)=  (-0.0546565037567-0j)
s=  1 force(s,n)=  (-0.0518675157223-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0191998804439
all forces: n= 

s=  0 force(s,n)=  (-0.0191998804439-0j)
s=  1 force(s,n)=  (-0.0589592693753-0j)
actual force: n=  11 MOL[i].f[n]=  0.0806679429987
all forces: n= 

s=  0 force(s,n)=  (0.0806679429987-0j)
s=  1 force(s,n)=  (0.011141031598-0j)
actual force: n=  12 MOL[i].f[n]=  0.036249298335
all forces: n= 

s=  0 force(s,n)=  (0.036249298335-0j)
s=  1 force(s,n)=  (-0.0282862599205-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0411722368045
all forces: n= 

s=  0 force(s,n)=  (-0.0411722368045-0j)
s=  1 force(s,n)=  (-0.0512501617613-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0820705231241
all forces: n= 

s=  0 force(s,n)=  (-0.0820705231241-0j)
s=  1 force(s,n)=  (-0.0677487434464-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0225009177112
all forces: n= 

s=  0 force(s,n)=  (-0.0225009177112-0j)
s=  1 force(s,n)=  (0.0481355312295-0j)
actual force: n=  16 MOL[i].f[n]=  0.143106876735
all forces: n= 

s=  0 force(s,n)=  (0.143106876735-0j)
s=  1 force(s,n)=  (0.0838520366908-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0347920847254
all forces: n= 

s=  0 force(s,n)=  (-0.0347920847254-0j)
s=  1 force(s,n)=  (-0.0528232818777-0j)
actual force: n=  18 MOL[i].f[n]=  -0.00412545781749
all forces: n= 

s=  0 force(s,n)=  (-0.00412545781749-0j)
s=  1 force(s,n)=  (-0.00673395972029-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0517381349648
all forces: n= 

s=  0 force(s,n)=  (-0.0517381349648-0j)
s=  1 force(s,n)=  (-0.048421128949-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0125508286881
all forces: n= 

s=  0 force(s,n)=  (-0.0125508286881-0j)
s=  1 force(s,n)=  (-0.0127720686387-0j)
actual force: n=  21 MOL[i].f[n]=  -0.000820842227087
all forces: n= 

s=  0 force(s,n)=  (-0.000820842227087-0j)
s=  1 force(s,n)=  (-0.00224526070723-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0454271120761
all forces: n= 

s=  0 force(s,n)=  (-0.0454271120761-0j)
s=  1 force(s,n)=  (-0.0450620352889-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0361843316419
all forces: n= 

s=  0 force(s,n)=  (-0.0361843316419-0j)
s=  1 force(s,n)=  (-0.0349343515691-0j)
actual force: n=  24 MOL[i].f[n]=  0.00631072418359
all forces: n= 

s=  0 force(s,n)=  (0.00631072418359-0j)
s=  1 force(s,n)=  (0.00950550270802-0j)
actual force: n=  25 MOL[i].f[n]=  0.00590211590966
all forces: n= 

s=  0 force(s,n)=  (0.00590211590966-0j)
s=  1 force(s,n)=  (0.00229585163717-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0524943663638
all forces: n= 

s=  0 force(s,n)=  (-0.0524943663638-0j)
s=  1 force(s,n)=  (-0.0499948617398-0j)
actual force: n=  27 MOL[i].f[n]=  0.0322277285125
all forces: n= 

s=  0 force(s,n)=  (0.0322277285125-0j)
s=  1 force(s,n)=  (0.0295734733481-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00583940578638
all forces: n= 

s=  0 force(s,n)=  (-0.00583940578638-0j)
s=  1 force(s,n)=  (-0.00582936164354-0j)
actual force: n=  29 MOL[i].f[n]=  0.0184892969074
all forces: n= 

s=  0 force(s,n)=  (0.0184892969074-0j)
s=  1 force(s,n)=  (0.0170256084196-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0423584389002
all forces: n= 

s=  0 force(s,n)=  (-0.0423584389002-0j)
s=  1 force(s,n)=  (-0.0460358181504-0j)
actual force: n=  31 MOL[i].f[n]=  0.003419916139
all forces: n= 

s=  0 force(s,n)=  (0.003419916139-0j)
s=  1 force(s,n)=  (0.0100986212892-0j)
actual force: n=  32 MOL[i].f[n]=  0.0874393356933
all forces: n= 

s=  0 force(s,n)=  (0.0874393356933-0j)
s=  1 force(s,n)=  (0.0776372157968-0j)
actual force: n=  33 MOL[i].f[n]=  0.144534937761
all forces: n= 

s=  0 force(s,n)=  (0.144534937761-0j)
s=  1 force(s,n)=  (0.245638444469-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0730538546313
all forces: n= 

s=  0 force(s,n)=  (-0.0730538546313-0j)
s=  1 force(s,n)=  (-0.064833478631-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0435774284332
all forces: n= 

s=  0 force(s,n)=  (-0.0435774284332-0j)
s=  1 force(s,n)=  (0.0287231266118-0j)
actual force: n=  36 MOL[i].f[n]=  0.00475780413774
all forces: n= 

s=  0 force(s,n)=  (0.00475780413774-0j)
s=  1 force(s,n)=  (-0.00767960746136-0j)
actual force: n=  37 MOL[i].f[n]=  0.0296194736562
all forces: n= 

s=  0 force(s,n)=  (0.0296194736562-0j)
s=  1 force(s,n)=  (0.0273449686553-0j)
actual force: n=  38 MOL[i].f[n]=  0.00648117551362
all forces: n= 

s=  0 force(s,n)=  (0.00648117551362-0j)
s=  1 force(s,n)=  (0.00432987768033-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0559139430466
all forces: n= 

s=  0 force(s,n)=  (-0.0559139430466-0j)
s=  1 force(s,n)=  (-0.170925287797-0j)
actual force: n=  40 MOL[i].f[n]=  0.00377445263124
all forces: n= 

s=  0 force(s,n)=  (0.00377445263124-0j)
s=  1 force(s,n)=  (-0.0121991679248-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0134579265107
all forces: n= 

s=  0 force(s,n)=  (-0.0134579265107-0j)
s=  1 force(s,n)=  (-0.08075031851-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0124503509925
all forces: n= 

s=  0 force(s,n)=  (-0.0124503509925-0j)
s=  1 force(s,n)=  (0.00338484206944-0j)
actual force: n=  43 MOL[i].f[n]=  0.0232220489112
all forces: n= 

s=  0 force(s,n)=  (0.0232220489112-0j)
s=  1 force(s,n)=  (0.0296340882421-0j)
actual force: n=  44 MOL[i].f[n]=  0.00191112061023
all forces: n= 

s=  0 force(s,n)=  (0.00191112061023-0j)
s=  1 force(s,n)=  (0.00135409882466-0j)
actual force: n=  45 MOL[i].f[n]=  0.0620282880605
all forces: n= 

s=  0 force(s,n)=  (0.0620282880605-0j)
s=  1 force(s,n)=  (0.0996570876179-0j)
actual force: n=  46 MOL[i].f[n]=  0.0628372295831
all forces: n= 

s=  0 force(s,n)=  (0.0628372295831-0j)
s=  1 force(s,n)=  (0.0741185623913-0j)
actual force: n=  47 MOL[i].f[n]=  0.0366977194924
all forces: n= 

s=  0 force(s,n)=  (0.0366977194924-0j)
s=  1 force(s,n)=  (0.0264336770823-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0642522597609
all forces: n= 

s=  0 force(s,n)=  (-0.0642522597609-0j)
s=  1 force(s,n)=  (-0.0759564442524-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0605087704891
all forces: n= 

s=  0 force(s,n)=  (-0.0605087704891-0j)
s=  1 force(s,n)=  (-0.0481418530638-0j)
actual force: n=  50 MOL[i].f[n]=  0.0668463052746
all forces: n= 

s=  0 force(s,n)=  (0.0668463052746-0j)
s=  1 force(s,n)=  (0.0723140989577-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0173769852177
all forces: n= 

s=  0 force(s,n)=  (-0.0173769852177-0j)
s=  1 force(s,n)=  (-0.025497878151-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0134387060489
all forces: n= 

s=  0 force(s,n)=  (-0.0134387060489-0j)
s=  1 force(s,n)=  (-0.0173441520046-0j)
actual force: n=  53 MOL[i].f[n]=  0.103409565451
all forces: n= 

s=  0 force(s,n)=  (0.103409565451-0j)
s=  1 force(s,n)=  (0.109034480376-0j)
actual force: n=  54 MOL[i].f[n]=  0.141677620689
all forces: n= 

s=  0 force(s,n)=  (0.141677620689-0j)
s=  1 force(s,n)=  (0.148661303423-0j)
actual force: n=  55 MOL[i].f[n]=  -0.00605192444162
all forces: n= 

s=  0 force(s,n)=  (-0.00605192444162-0j)
s=  1 force(s,n)=  (-0.00601333984602-0j)
actual force: n=  56 MOL[i].f[n]=  0.0929072923113
all forces: n= 

s=  0 force(s,n)=  (0.0929072923113-0j)
s=  1 force(s,n)=  (0.0785052034887-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0354058977325
all forces: n= 

s=  0 force(s,n)=  (-0.0354058977325-0j)
s=  1 force(s,n)=  (-0.0315081670164-0j)
actual force: n=  58 MOL[i].f[n]=  0.00502140447885
all forces: n= 

s=  0 force(s,n)=  (0.00502140447885-0j)
s=  1 force(s,n)=  (0.00217671751368-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0640306704264
all forces: n= 

s=  0 force(s,n)=  (-0.0640306704264-0j)
s=  1 force(s,n)=  (-0.0665030831085-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0112316261856
all forces: n= 

s=  0 force(s,n)=  (-0.0112316261856-0j)
s=  1 force(s,n)=  (-0.00974093762928-0j)
actual force: n=  61 MOL[i].f[n]=  0.0240151488055
all forces: n= 

s=  0 force(s,n)=  (0.0240151488055-0j)
s=  1 force(s,n)=  (0.0148688665177-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0527029166944
all forces: n= 

s=  0 force(s,n)=  (-0.0527029166944-0j)
s=  1 force(s,n)=  (-0.050508586881-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0450485677406
all forces: n= 

s=  0 force(s,n)=  (-0.0450485677406-0j)
s=  1 force(s,n)=  (-0.0474799737689-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0324166731419
all forces: n= 

s=  0 force(s,n)=  (-0.0324166731419-0j)
s=  1 force(s,n)=  (-0.0261176325983-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0613286307038
all forces: n= 

s=  0 force(s,n)=  (-0.0613286307038-0j)
s=  1 force(s,n)=  (-0.0620283704151-0j)
actual force: n=  66 MOL[i].f[n]=  0.0361590227002
all forces: n= 

s=  0 force(s,n)=  (0.0361590227002-0j)
s=  1 force(s,n)=  (0.0423364204222-0j)
actual force: n=  67 MOL[i].f[n]=  0.0222403505162
all forces: n= 

s=  0 force(s,n)=  (0.0222403505162-0j)
s=  1 force(s,n)=  (0.0259361344585-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0910907097016
all forces: n= 

s=  0 force(s,n)=  (-0.0910907097016-0j)
s=  1 force(s,n)=  (-0.0828909203274-0j)
actual force: n=  69 MOL[i].f[n]=  -0.034874015967
all forces: n= 

s=  0 force(s,n)=  (-0.034874015967-0j)
s=  1 force(s,n)=  (-0.0341439163487-0j)
actual force: n=  70 MOL[i].f[n]=  0.0110528479303
all forces: n= 

s=  0 force(s,n)=  (0.0110528479303-0j)
s=  1 force(s,n)=  (0.00797459472592-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0079141183235
all forces: n= 

s=  0 force(s,n)=  (-0.0079141183235-0j)
s=  1 force(s,n)=  (-0.00834714837696-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00780860874846
all forces: n= 

s=  0 force(s,n)=  (-0.00780860874846-0j)
s=  1 force(s,n)=  (-0.00825327333085-0j)
actual force: n=  73 MOL[i].f[n]=  0.00445974248794
all forces: n= 

s=  0 force(s,n)=  (0.00445974248794-0j)
s=  1 force(s,n)=  (0.00415503583159-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0261386511268
all forces: n= 

s=  0 force(s,n)=  (-0.0261386511268-0j)
s=  1 force(s,n)=  (-0.0261101254269-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00499339936321
all forces: n= 

s=  0 force(s,n)=  (-0.00499339936321-0j)
s=  1 force(s,n)=  (-0.00436748873103-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0162591101884
all forces: n= 

s=  0 force(s,n)=  (-0.0162591101884-0j)
s=  1 force(s,n)=  (-0.01496801823-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0135659625215
all forces: n= 

s=  0 force(s,n)=  (-0.0135659625215-0j)
s=  1 force(s,n)=  (-0.0136636108294-0j)
half  4.69971958371 -16.5361869029 -0.0369715933792 -113.53491589
end  4.69971958371 -16.9059028367 -0.0369715933792 0.185643995629
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.69971958371 -16.9059028367 -0.0369715933792
n= 0 D(0,1,n)=  3.6772970734
n= 1 D(0,1,n)=  4.08778292496
n= 2 D(0,1,n)=  3.03663631167
n= 3 D(0,1,n)=  0.476126611035
n= 4 D(0,1,n)=  1.26319946002
n= 5 D(0,1,n)=  0.785591721068
n= 6 D(0,1,n)=  1.23208995916
n= 7 D(0,1,n)=  1.3575627787
n= 8 D(0,1,n)=  1.81946241034
n= 9 D(0,1,n)=  -0.463835753072
n= 10 D(0,1,n)=  -4.04890008596
n= 11 D(0,1,n)=  3.32267755811
n= 12 D(0,1,n)=  -2.13656961549
n= 13 D(0,1,n)=  5.01949294191
n= 14 D(0,1,n)=  -8.07066759141
n= 15 D(0,1,n)=  -2.8194282638
n= 16 D(0,1,n)=  -6.05542940198
n= 17 D(0,1,n)=  -0.884931760292
n= 18 D(0,1,n)=  -1.01293011189
n= 19 D(0,1,n)=  -1.64974860683
n= 20 D(0,1,n)=  -0.391665276286
n= 21 D(0,1,n)=  0.279308572518
n= 22 D(0,1,n)=  -1.1035585991
n= 23 D(0,1,n)=  -0.922183089187
n= 24 D(0,1,n)=  0.385588584681
n= 25 D(0,1,n)=  1.99547495913
n= 26 D(0,1,n)=  -0.567609036554
n= 27 D(0,1,n)=  0.030775980945
n= 28 D(0,1,n)=  0.579477479355
n= 29 D(0,1,n)=  0.365782834958
n= 30 D(0,1,n)=  0.722402057702
n= 31 D(0,1,n)=  -0.10186445161
n= 32 D(0,1,n)=  1.29640693683
n= 33 D(0,1,n)=  -4.0635280289
n= 34 D(0,1,n)=  -1.42101255846
n= 35 D(0,1,n)=  3.33434727927
n= 36 D(0,1,n)=  0.873712498538
n= 37 D(0,1,n)=  -1.5329478659
n= 38 D(0,1,n)=  0.473190627057
n= 39 D(0,1,n)=  -0.102109092805
n= 40 D(0,1,n)=  1.08302102272
n= 41 D(0,1,n)=  -4.52081180566
n= 42 D(0,1,n)=  0.145082089635
n= 43 D(0,1,n)=  0.436803126113
n= 44 D(0,1,n)=  0.0163833130753
n= 45 D(0,1,n)=  -1.42674568073
n= 46 D(0,1,n)=  0.000527783052566
n= 47 D(0,1,n)=  4.41718231209
n= 48 D(0,1,n)=  1.02412964148
n= 49 D(0,1,n)=  0.537757588821
n= 50 D(0,1,n)=  -8.45332668158
n= 51 D(0,1,n)=  -0.415794697565
n= 52 D(0,1,n)=  -0.237131380809
n= 53 D(0,1,n)=  -2.18042319108
n= 54 D(0,1,n)=  4.05417797142
n= 55 D(0,1,n)=  -3.04632935242
n= 56 D(0,1,n)=  0.708179462142
n= 57 D(0,1,n)=  -0.0952278098601
n= 58 D(0,1,n)=  1.43683429816
n= 59 D(0,1,n)=  7.10780532693
n= 60 D(0,1,n)=  1.03423648013
n= 61 D(0,1,n)=  -0.589900242953
n= 62 D(0,1,n)=  -2.22324914789
n= 63 D(0,1,n)=  0.132541988707
n= 64 D(0,1,n)=  0.0437961054766
n= 65 D(0,1,n)=  0.0106877312575
n= 66 D(0,1,n)=  -4.71832145493
n= 67 D(0,1,n)=  1.05184266208
n= 68 D(0,1,n)=  -0.435422718056
n= 69 D(0,1,n)=  3.1577095539
n= 70 D(0,1,n)=  1.11516108527
n= 71 D(0,1,n)=  1.34498221817
n= 72 D(0,1,n)=  0.0210377711183
n= 73 D(0,1,n)=  -0.197812893624
n= 74 D(0,1,n)=  0.58076017253
n= 75 D(0,1,n)=  0.00827367466206
n= 76 D(0,1,n)=  -0.0240987761341
n= 77 D(0,1,n)=  0.0302140825017
v=  [-0.0001896451249784711, 0.00016514548648790186, -0.00070709076150765517, -0.00078904477179842056, -0.000362119544978327, -0.00057054551954877834, 0.00062250994393476936, -7.466493254966004e-05, -0.00027043698106807583, 0.00018703391609074156, -0.00045016525326379528, 0.00030534485066276704, -0.0001397997212001658, 0.00037972022958856241, 0.00081854467829552168, 0.00046917604000941562, 8.0313348755123212e-06, 0.00035517080021991147, 0.00026204634950893687, -0.00017223101186855265, 0.00061750277820018314, -0.00077068540451183398, -0.00048178791037055223, -0.0011515501569426961, -0.0025754443872369409, -0.0022578213623070959, 0.00010231841141947934, -0.00205403549970692, 0.00087424248851867713, 0.00093196006986785089, 0.0011251750890809639, 0.0005287458898321877, -0.00092147951951043088, 0.00023064964063477036, -0.00030149005909978286, 7.6080781003531707e-05, 0.00016175624310260929, 0.00039317217975402949, 0.0019896772772658839, -0.00052079247323748063, 0.00041393574008264034, -0.00014070650652140885, 0.00063018500982523309, -0.0030294477197865309, -0.0026461283637599226, -0.00022191995389932311, -0.00045212742708915785, 0.00018900514010634101, 0.00056380295525949593, 0.00085900534014490099, -0.00019241997129630759, 0.00032412673960740971, 0.00011640729263020674, -0.00014956622717568553, 0.00045951500543486276, -0.00048025791172146617, 0.00018833748449996365, 0.0031668728683868015, 0.0022420523398213417, -0.0010900119617544373, -0.00032314576425336247, -0.00073508947773429773, 0.00040697702982154572, -0.00082752944057241289, 0.0031710855896159127, -0.001510012436028981, -0.00084801504892710058, 0.000844313555612947, -0.00012401152293863718, 0.00083314550671678451, -0.00051133389191793197, 0.000285701862593261, 0.0017370477253513402, -0.0023696914857867747, -0.00060617038587683228, 0.00097784364979615324, 0.0022168010250216749, 0.0019254632331572293]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999849
Pold_max = 1.9999890
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999890
den_err = 1.9998456
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999931
Pold_max = 1.9999849
den_err = 1.9999475
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999958
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999924
Pold_max = 1.9999931
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999938
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999924
Pold_max = 1.9999924
den_err = 1.9999938
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999807
Pold_max = 1.9999997
den_err = 0.39999876
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999370
Pold_max = 1.6007667
den_err = 0.31999355
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9215225
Pold_max = 1.4877189
den_err = 0.25598611
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5221980
Pold_max = 1.4128925
den_err = 0.18864447
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4869038
Pold_max = 1.3619155
den_err = 0.12705824
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4768143
Pold_max = 1.3284970
den_err = 0.10127689
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4702106
Pold_max = 1.3601126
den_err = 0.080920130
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4656573
Pold_max = 1.3834530
den_err = 0.064725379
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4624692
Pold_max = 1.4008045
den_err = 0.052206862
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4602040
Pold_max = 1.4137750
den_err = 0.042165160
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4585692
Pold_max = 1.4235139
den_err = 0.034030352
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4573691
Pold_max = 1.4308519
den_err = 0.027453677
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4564708
Pold_max = 1.4363954
den_err = 0.022143185
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4557838
Pold_max = 1.4405901
den_err = 0.017858349
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4552457
Pold_max = 1.4437662
den_err = 0.014402704
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4548135
Pold_max = 1.4461698
den_err = 0.011616573
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4544572
Pold_max = 1.4479849
den_err = 0.0093705775
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4541560
Pold_max = 1.4493506
den_err = 0.0075601022
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4538955
Pold_max = 1.4503719
den_err = 0.0061006666
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4536655
Pold_max = 1.4511288
den_err = 0.0049848474
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4534589
Pold_max = 1.4516821
den_err = 0.0041561865
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4532708
Pold_max = 1.4520788
den_err = 0.0034782519
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4530977
Pold_max = 1.4523548
den_err = 0.0029223771
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4529371
Pold_max = 1.4525380
den_err = 0.0024654427
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4527873
Pold_max = 1.4526500
den_err = 0.0020927589
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4526469
Pold_max = 1.4527074
den_err = 0.0017893225
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4525151
Pold_max = 1.4527234
den_err = 0.0015366030
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4523912
Pold_max = 1.4527081
den_err = 0.0013253369
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4522745
Pold_max = 1.4526695
den_err = 0.0011594289
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4521648
Pold_max = 1.4526138
den_err = 0.0010162509
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4520615
Pold_max = 1.4525460
den_err = 0.00089227026
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4519643
Pold_max = 1.4524697
den_err = 0.00078477095
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4518730
Pold_max = 1.4523881
den_err = 0.00069142347
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4517872
Pold_max = 1.4523033
den_err = 0.00061023410
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4517067
Pold_max = 1.4522172
den_err = 0.00053949897
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4516311
Pold_max = 1.4521312
den_err = 0.00047776297
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4515604
Pold_max = 1.4520463
den_err = 0.00042378382
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4514941
Pold_max = 1.4519633
den_err = 0.00037650067
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4514321
Pold_max = 1.4518827
den_err = 0.00033500715
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4513741
Pold_max = 1.4518050
den_err = 0.00029951376
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4513200
Pold_max = 1.4517304
den_err = 0.00026935789
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4512694
Pold_max = 1.4516592
den_err = 0.00024266644
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4512222
Pold_max = 1.4515913
den_err = 0.00021896755
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4511782
Pold_max = 1.4515269
den_err = 0.00019786475
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4511371
Pold_max = 1.4514660
den_err = 0.00017902355
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4510989
Pold_max = 1.4514084
den_err = 0.00016216047
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4510632
Pold_max = 1.4513542
den_err = 0.00014703425
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4510300
Pold_max = 1.4513031
den_err = 0.00013343859
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4509991
Pold_max = 1.4512551
den_err = 0.00012119634
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4509704
Pold_max = 1.4512101
den_err = 0.00011015468
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4509437
Pold_max = 1.4511679
den_err = 0.00010018120
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4509188
Pold_max = 1.4511284
den_err = 9.1160714e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4508957
Pold_max = 1.4510915
den_err = 8.2992583e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4508741
Pold_max = 1.4510569
den_err = 7.5588542e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4508542
Pold_max = 1.4510247
den_err = 6.8870894e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4508356
Pold_max = 1.4509946
den_err = 6.2771000e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4508183
Pold_max = 1.4509665
den_err = 5.7228026e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4508023
Pold_max = 1.4509403
den_err = 5.2187892e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4507874
Pold_max = 1.4509159
den_err = 4.7602387e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4507735
Pold_max = 1.4508932
den_err = 4.3428418e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4507607
Pold_max = 1.4508720
den_err = 3.9627381e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4507487
Pold_max = 1.4508523
den_err = 3.6164614e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4507376
Pold_max = 1.4508340
den_err = 3.3008940e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4507274
Pold_max = 1.4508169
den_err = 3.0132261e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4507178
Pold_max = 1.4508011
den_err = 2.7509221e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4507089
Pold_max = 1.4507863
den_err = 2.5116901e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4507007
Pold_max = 1.4507726
den_err = 2.2934562e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4506930
Pold_max = 1.4507599
den_err = 2.0943416e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4506859
Pold_max = 1.4507480
den_err = 1.9126424e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4506793
Pold_max = 1.4507370
den_err = 1.7468123e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4506732
Pold_max = 1.4507268
den_err = 1.5954467e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4506675
Pold_max = 1.4507173
den_err = 1.4572688e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4506622
Pold_max = 1.4507085
den_err = 1.3311175e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4506573
Pold_max = 1.4507003
den_err = 1.2159361e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4506527
Pold_max = 1.4506927
den_err = 1.1107627e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4506485
Pold_max = 1.4506856
den_err = 1.0312023e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4506446
Pold_max = 1.4506790
den_err = 9.6057945e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7250000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1360000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.98283
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 2.7930000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.30120
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7770000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.431
actual force: n=  0 MOL[i].f[n]=  0.0803967504347
all forces: n= 

s=  0 force(s,n)=  (0.0803967504347-0j)
s=  1 force(s,n)=  (0.0611014034237-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0863583874788
all forces: n= 

s=  0 force(s,n)=  (-0.0863583874788-0j)
s=  1 force(s,n)=  (-0.0219223749855-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0542950910151
all forces: n= 

s=  0 force(s,n)=  (-0.0542950910151-0j)
s=  1 force(s,n)=  (-0.0138691988359-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0112418912044
all forces: n= 

s=  0 force(s,n)=  (-0.0112418912044-0j)
s=  1 force(s,n)=  (0.0152466960361-0j)
actual force: n=  4 MOL[i].f[n]=  0.107315870526
all forces: n= 

s=  0 force(s,n)=  (0.107315870526-0j)
s=  1 force(s,n)=  (0.115026553615-0j)
actual force: n=  5 MOL[i].f[n]=  0.0332238343736
all forces: n= 

s=  0 force(s,n)=  (0.0332238343736-0j)
s=  1 force(s,n)=  (0.027514271739-0j)
actual force: n=  6 MOL[i].f[n]=  -0.12410269188
all forces: n= 

s=  0 force(s,n)=  (-0.12410269188-0j)
s=  1 force(s,n)=  (-0.156646914745-0j)
actual force: n=  7 MOL[i].f[n]=  0.00563063065964
all forces: n= 

s=  0 force(s,n)=  (0.00563063065964-0j)
s=  1 force(s,n)=  (0.0255841774642-0j)
actual force: n=  8 MOL[i].f[n]=  0.129835913674
all forces: n= 

s=  0 force(s,n)=  (0.129835913674-0j)
s=  1 force(s,n)=  (0.178595262578-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0893131004146
all forces: n= 

s=  0 force(s,n)=  (-0.0893131004146-0j)
s=  1 force(s,n)=  (-0.0877068083099-0j)
actual force: n=  10 MOL[i].f[n]=  -0.042323907314
all forces: n= 

s=  0 force(s,n)=  (-0.042323907314-0j)
s=  1 force(s,n)=  (-0.0802303212577-0j)
actual force: n=  11 MOL[i].f[n]=  0.0958990762459
all forces: n= 

s=  0 force(s,n)=  (0.0958990762459-0j)
s=  1 force(s,n)=  (0.0296422702526-0j)
actual force: n=  12 MOL[i].f[n]=  0.0438810216856
all forces: n= 

s=  0 force(s,n)=  (0.0438810216856-0j)
s=  1 force(s,n)=  (-0.0172768872617-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0446238056538
all forces: n= 

s=  0 force(s,n)=  (-0.0446238056538-0j)
s=  1 force(s,n)=  (-0.0529649009968-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0956732612036
all forces: n= 

s=  0 force(s,n)=  (-0.0956732612036-0j)
s=  1 force(s,n)=  (-0.0827339639158-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0202594517516
all forces: n= 

s=  0 force(s,n)=  (-0.0202594517516-0j)
s=  1 force(s,n)=  (0.0489031579171-0j)
actual force: n=  16 MOL[i].f[n]=  0.140897335643
all forces: n= 

s=  0 force(s,n)=  (0.140897335643-0j)
s=  1 force(s,n)=  (0.0761654246367-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0494783084953
all forces: n= 

s=  0 force(s,n)=  (-0.0494783084953-0j)
s=  1 force(s,n)=  (-0.0672534694567-0j)
actual force: n=  18 MOL[i].f[n]=  -0.00463936228048
all forces: n= 

s=  0 force(s,n)=  (-0.00463936228048-0j)
s=  1 force(s,n)=  (-0.00672128140794-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0504477786904
all forces: n= 

s=  0 force(s,n)=  (-0.0504477786904-0j)
s=  1 force(s,n)=  (-0.0475260569796-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0138885897109
all forces: n= 

s=  0 force(s,n)=  (-0.0138885897109-0j)
s=  1 force(s,n)=  (-0.0139445076908-0j)
actual force: n=  21 MOL[i].f[n]=  -0.000314557161296
all forces: n= 

s=  0 force(s,n)=  (-0.000314557161296-0j)
s=  1 force(s,n)=  (-0.00148574770713-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0410382282657
all forces: n= 

s=  0 force(s,n)=  (-0.0410382282657-0j)
s=  1 force(s,n)=  (-0.0406525509314-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0319159354629
all forces: n= 

s=  0 force(s,n)=  (-0.0319159354629-0j)
s=  1 force(s,n)=  (-0.0307475719256-0j)
actual force: n=  24 MOL[i].f[n]=  0.0354669924885
all forces: n= 

s=  0 force(s,n)=  (0.0354669924885-0j)
s=  1 force(s,n)=  (0.0381241707161-0j)
actual force: n=  25 MOL[i].f[n]=  0.0294052732852
all forces: n= 

s=  0 force(s,n)=  (0.0294052732852-0j)
s=  1 force(s,n)=  (0.0256763234486-0j)
actual force: n=  26 MOL[i].f[n]=  -0.062424373064
all forces: n= 

s=  0 force(s,n)=  (-0.062424373064-0j)
s=  1 force(s,n)=  (-0.0598674090781-0j)
actual force: n=  27 MOL[i].f[n]=  0.0363447827665
all forces: n= 

s=  0 force(s,n)=  (0.0363447827665-0j)
s=  1 force(s,n)=  (0.0337483947298-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00447995671904
all forces: n= 

s=  0 force(s,n)=  (-0.00447995671904-0j)
s=  1 force(s,n)=  (-0.00457490857955-0j)
actual force: n=  29 MOL[i].f[n]=  0.0198087559404
all forces: n= 

s=  0 force(s,n)=  (0.0198087559404-0j)
s=  1 force(s,n)=  (0.01844322428-0j)
actual force: n=  30 MOL[i].f[n]=  -0.050429135023
all forces: n= 

s=  0 force(s,n)=  (-0.050429135023-0j)
s=  1 force(s,n)=  (-0.054044816892-0j)
actual force: n=  31 MOL[i].f[n]=  0.00232476478146
all forces: n= 

s=  0 force(s,n)=  (0.00232476478146-0j)
s=  1 force(s,n)=  (0.00945386626461-0j)
actual force: n=  32 MOL[i].f[n]=  0.0990144730932
all forces: n= 

s=  0 force(s,n)=  (0.0990144730932-0j)
s=  1 force(s,n)=  (0.0881664301909-0j)
actual force: n=  33 MOL[i].f[n]=  0.13253119331
all forces: n= 

s=  0 force(s,n)=  (0.13253119331-0j)
s=  1 force(s,n)=  (0.231294609479-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0580239978577
all forces: n= 

s=  0 force(s,n)=  (-0.0580239978577-0j)
s=  1 force(s,n)=  (-0.0495516196586-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0566300408753
all forces: n= 

s=  0 force(s,n)=  (-0.0566300408753-0j)
s=  1 force(s,n)=  (0.0174405231166-0j)
actual force: n=  36 MOL[i].f[n]=  0.0122698333605
all forces: n= 

s=  0 force(s,n)=  (0.0122698333605-0j)
s=  1 force(s,n)=  (0.000324238377952-0j)
actual force: n=  37 MOL[i].f[n]=  0.0210870876025
all forces: n= 

s=  0 force(s,n)=  (0.0210870876025-0j)
s=  1 force(s,n)=  (0.0188305779832-0j)
actual force: n=  38 MOL[i].f[n]=  0.00262762508891
all forces: n= 

s=  0 force(s,n)=  (0.00262762508891-0j)
s=  1 force(s,n)=  (0.000698494448022-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0246886775268
all forces: n= 

s=  0 force(s,n)=  (-0.0246886775268-0j)
s=  1 force(s,n)=  (-0.139726960115-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0506617233555
all forces: n= 

s=  0 force(s,n)=  (-0.0506617233555-0j)
s=  1 force(s,n)=  (-0.0678715050881-0j)
actual force: n=  41 MOL[i].f[n]=  -0.011620623504
all forces: n= 

s=  0 force(s,n)=  (-0.011620623504-0j)
s=  1 force(s,n)=  (-0.0800619364615-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0338391768115
all forces: n= 

s=  0 force(s,n)=  (-0.0338391768115-0j)
s=  1 force(s,n)=  (-0.0185885032022-0j)
actual force: n=  43 MOL[i].f[n]=  0.0719909540411
all forces: n= 

s=  0 force(s,n)=  (0.0719909540411-0j)
s=  1 force(s,n)=  (0.0786838019718-0j)
actual force: n=  44 MOL[i].f[n]=  0.0138672210368
all forces: n= 

s=  0 force(s,n)=  (0.0138672210368-0j)
s=  1 force(s,n)=  (0.0129695601384-0j)
actual force: n=  45 MOL[i].f[n]=  0.0729362305794
all forces: n= 

s=  0 force(s,n)=  (0.0729362305794-0j)
s=  1 force(s,n)=  (0.11067454186-0j)
actual force: n=  46 MOL[i].f[n]=  0.0631209379277
all forces: n= 

s=  0 force(s,n)=  (0.0631209379277-0j)
s=  1 force(s,n)=  (0.0749145733965-0j)
actual force: n=  47 MOL[i].f[n]=  0.0321643273713
all forces: n= 

s=  0 force(s,n)=  (0.0321643273713-0j)
s=  1 force(s,n)=  (0.0227461280267-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0779951241914
all forces: n= 

s=  0 force(s,n)=  (-0.0779951241914-0j)
s=  1 force(s,n)=  (-0.0885638031181-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0648287107145
all forces: n= 

s=  0 force(s,n)=  (-0.0648287107145-0j)
s=  1 force(s,n)=  (-0.051466092107-0j)
actual force: n=  50 MOL[i].f[n]=  0.0650383665089
all forces: n= 

s=  0 force(s,n)=  (0.0650383665089-0j)
s=  1 force(s,n)=  (0.0703436348575-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0386920502899
all forces: n= 

s=  0 force(s,n)=  (-0.0386920502899-0j)
s=  1 force(s,n)=  (-0.0468255161944-0j)
actual force: n=  52 MOL[i].f[n]=  -0.015375073659
all forces: n= 

s=  0 force(s,n)=  (-0.015375073659-0j)
s=  1 force(s,n)=  (-0.0194601671274-0j)
actual force: n=  53 MOL[i].f[n]=  0.113825081262
all forces: n= 

s=  0 force(s,n)=  (0.113825081262-0j)
s=  1 force(s,n)=  (0.117513185938-0j)
actual force: n=  54 MOL[i].f[n]=  0.143745840495
all forces: n= 

s=  0 force(s,n)=  (0.143745840495-0j)
s=  1 force(s,n)=  (0.151074064053-0j)
actual force: n=  55 MOL[i].f[n]=  0.00172463112124
all forces: n= 

s=  0 force(s,n)=  (0.00172463112124-0j)
s=  1 force(s,n)=  (0.00140862566788-0j)
actual force: n=  56 MOL[i].f[n]=  0.0806420924713
all forces: n= 

s=  0 force(s,n)=  (0.0806420924713-0j)
s=  1 force(s,n)=  (0.0658729565605-0j)
actual force: n=  57 MOL[i].f[n]=  -0.037886562828
all forces: n= 

s=  0 force(s,n)=  (-0.037886562828-0j)
s=  1 force(s,n)=  (-0.0339028799598-0j)
actual force: n=  58 MOL[i].f[n]=  0.00499160602857
all forces: n= 

s=  0 force(s,n)=  (0.00499160602857-0j)
s=  1 force(s,n)=  (0.00215062342079-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0567035459022
all forces: n= 

s=  0 force(s,n)=  (-0.0567035459022-0j)
s=  1 force(s,n)=  (-0.0593291197293-0j)
actual force: n=  60 MOL[i].f[n]=  -0.00592374772555
all forces: n= 

s=  0 force(s,n)=  (-0.00592374772555-0j)
s=  1 force(s,n)=  (-0.00649576773094-0j)
actual force: n=  61 MOL[i].f[n]=  0.0284360144735
all forces: n= 

s=  0 force(s,n)=  (0.0284360144735-0j)
s=  1 force(s,n)=  (0.018304979049-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0734567063941
all forces: n= 

s=  0 force(s,n)=  (-0.0734567063941-0j)
s=  1 force(s,n)=  (-0.0701682729997-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0366712886362
all forces: n= 

s=  0 force(s,n)=  (-0.0366712886362-0j)
s=  1 force(s,n)=  (-0.0395441801681-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0345720912285
all forces: n= 

s=  0 force(s,n)=  (-0.0345720912285-0j)
s=  1 force(s,n)=  (-0.027668078685-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0551669759779
all forces: n= 

s=  0 force(s,n)=  (-0.0551669759779-0j)
s=  1 force(s,n)=  (-0.0558885697478-0j)
actual force: n=  66 MOL[i].f[n]=  0.0524736690581
all forces: n= 

s=  0 force(s,n)=  (0.0524736690581-0j)
s=  1 force(s,n)=  (0.0599040254134-0j)
actual force: n=  67 MOL[i].f[n]=  0.0166332015064
all forces: n= 

s=  0 force(s,n)=  (0.0166332015064-0j)
s=  1 force(s,n)=  (0.0209400109096-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0681666387692
all forces: n= 

s=  0 force(s,n)=  (-0.0681666387692-0j)
s=  1 force(s,n)=  (-0.0590063984229-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0415523530235
all forces: n= 

s=  0 force(s,n)=  (-0.0415523530235-0j)
s=  1 force(s,n)=  (-0.0406742018107-0j)
actual force: n=  70 MOL[i].f[n]=  0.0111599247374
all forces: n= 

s=  0 force(s,n)=  (0.0111599247374-0j)
s=  1 force(s,n)=  (0.00763754958959-0j)
actual force: n=  71 MOL[i].f[n]=  -0.010928838754
all forces: n= 

s=  0 force(s,n)=  (-0.010928838754-0j)
s=  1 force(s,n)=  (-0.0114542047848-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0101405491482
all forces: n= 

s=  0 force(s,n)=  (-0.0101405491482-0j)
s=  1 force(s,n)=  (-0.010595066026-0j)
actual force: n=  73 MOL[i].f[n]=  0.00633980766911
all forces: n= 

s=  0 force(s,n)=  (0.00633980766911-0j)
s=  1 force(s,n)=  (0.00586891564179-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0218510060499
all forces: n= 

s=  0 force(s,n)=  (-0.0218510060499-0j)
s=  1 force(s,n)=  (-0.0218095737512-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0023565942812
all forces: n= 

s=  0 force(s,n)=  (-0.0023565942812-0j)
s=  1 force(s,n)=  (-0.001595967356-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0183243790661
all forces: n= 

s=  0 force(s,n)=  (-0.0183243790661-0j)
s=  1 force(s,n)=  (-0.0167574266622-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0237468318887
all forces: n= 

s=  0 force(s,n)=  (-0.0237468318887-0j)
s=  1 force(s,n)=  (-0.0238117453257-0j)
half  4.68393868827 -17.2756187705 -0.0112418912044 -113.517843287
end  4.68393868827 -17.3880376825 -0.0112418912044 0.168999121546
Hopping probability matrix = 

     0.63697851     0.36302149
     0.14203254     0.85796746
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.68393868827 -17.0501767565 -0.0112418912044
n= 0 D(0,1,n)=  3.76494690796
n= 1 D(0,1,n)=  4.79819241813
n= 2 D(0,1,n)=  3.94960304827
n= 3 D(0,1,n)=  0.468585493034
n= 4 D(0,1,n)=  0.933859100046
n= 5 D(0,1,n)=  0.872068518519
n= 6 D(0,1,n)=  1.39237037044
n= 7 D(0,1,n)=  1.24311539429
n= 8 D(0,1,n)=  1.26757040762
n= 9 D(0,1,n)=  0.0581560747868
n= 10 D(0,1,n)=  -4.66597711717
n= 11 D(0,1,n)=  3.04414534243
n= 12 D(0,1,n)=  -3.25512717134
n= 13 D(0,1,n)=  4.56946211104
n= 14 D(0,1,n)=  -7.65940874823
n= 15 D(0,1,n)=  -1.70109724532
n= 16 D(0,1,n)=  -4.77562713551
n= 17 D(0,1,n)=  -2.13707075723
n= 18 D(0,1,n)=  -1.06644324395
n= 19 D(0,1,n)=  -1.77923035417
n= 20 D(0,1,n)=  -0.521802360475
n= 21 D(0,1,n)=  0.220475896352
n= 22 D(0,1,n)=  -1.00158131984
n= 23 D(0,1,n)=  -0.724512156671
n= 24 D(0,1,n)=  0.315175203536
n= 25 D(0,1,n)=  1.84766049649
n= 26 D(0,1,n)=  -0.425593443925
n= 27 D(0,1,n)=  -0.0749289109074
n= 28 D(0,1,n)=  0.491452651009
n= 29 D(0,1,n)=  0.0858826205773
n= 30 D(0,1,n)=  0.660352260961
n= 31 D(0,1,n)=  -0.540734847909
n= 32 D(0,1,n)=  1.31200313033
n= 33 D(0,1,n)=  -3.50103005814
n= 34 D(0,1,n)=  -2.051393476
n= 35 D(0,1,n)=  4.84354337842
n= 36 D(0,1,n)=  1.5215140543
n= 37 D(0,1,n)=  -0.406661294057
n= 38 D(0,1,n)=  -0.516869241459
n= 39 D(0,1,n)=  3.87950041288
n= 40 D(0,1,n)=  2.41389914763
n= 41 D(0,1,n)=  -3.3452543921
n= 42 D(0,1,n)=  -0.0937761183388
n= 43 D(0,1,n)=  -0.411381736857
n= 44 D(0,1,n)=  -0.148808418341
n= 45 D(0,1,n)=  -4.02645954753
n= 46 D(0,1,n)=  -1.02563827851
n= 47 D(0,1,n)=  -0.0428539041476
n= 48 D(0,1,n)=  -11.1201693858
n= 49 D(0,1,n)=  -4.264344918
n= 50 D(0,1,n)=  -1.33482819124
n= 51 D(0,1,n)=  1.42861487768
n= 52 D(0,1,n)=  -0.906639121512
n= 53 D(0,1,n)=  2.42466179991
n= 54 D(0,1,n)=  10.7171361343
n= 55 D(0,1,n)=  8.42262099208
n= 56 D(0,1,n)=  2.64518639427
n= 57 D(0,1,n)=  1.09460007128
n= 58 D(0,1,n)=  -0.921696749166
n= 59 D(0,1,n)=  -0.755679362733
n= 60 D(0,1,n)=  1.80443354842
n= 61 D(0,1,n)=  -0.117137808335
n= 62 D(0,1,n)=  -3.04848847444
n= 63 D(0,1,n)=  -0.162646701785
n= 64 D(0,1,n)=  -0.00307432075314
n= 65 D(0,1,n)=  0.0919453991261
n= 66 D(0,1,n)=  -1.60786769333
n= 67 D(0,1,n)=  -1.27935785717
n= 68 D(0,1,n)=  1.52134965342
n= 69 D(0,1,n)=  -0.633954111335
n= 70 D(0,1,n)=  -0.687272270689
n= 71 D(0,1,n)=  -1.81963689626
n= 72 D(0,1,n)=  -0.0401531656223
n= 73 D(0,1,n)=  0.199014327457
n= 74 D(0,1,n)=  0.392450154967
n= 75 D(0,1,n)=  -0.0422079525794
n= 76 D(0,1,n)=  -0.0815280325109
n= 77 D(0,1,n)=  0.0303964994015
v=  [7.7824897269996393e-06, 0.00024427274027580558, -0.00062662008041562158, -0.00078388256667805546, -0.0002333350910524842, -0.00051147738399785888, 0.00055499832278655076, -2.858328876952587e-05, -0.00011009120917666973, 0.00010736356706487083, -0.00064248683075767354, 0.00049319611131210743, -0.00020691299423809947, 0.00048943857016568563, 0.00047891017021270681, 0.00039464906632723473, -2.0532678441714344e-05, 0.00023959559899699358, -0.00020694607613494848, -0.0014195622286848507, 0.00026155939418360342, -0.00068759043192369545, -0.001321531256172987, -0.0017832695393384338, -0.0020657031513359129, -0.0012126858649853431, -0.00074418585416925504, -0.0016878237564800804, 0.0010183332688546716, 0.0011812816194917521, 0.00083538556336000829, 0.00034185643374787255, 0.00067115438661220815, 0.00023559627251462442, -0.00040487071426250422, 0.00016849992413594064, 0.0008923852993674489, 0.00046312482355317475, 0.0018154497941444078, -0.00043057717127952205, 0.0004424185821954297, -0.00024427656681592799, 0.00022504387558306351, -0.0024072556368243893, -0.0025535780407332409, -0.00028789339926764087, -0.00042824409361604432, 0.00021697527965351749, 0.00012634751225480207, 0.00065935264564308466, -0.00017696732934539263, 0.0003358294509283848, 7.2505128371582581e-05, 3.4259254624622553e-05, 0.00094375961049505193, -0.00020130934708502399, 0.00034911334055521431, 0.0031840171646256971, 0.0019346949037456166, -0.002003776670002789, -0.00026913350011222449, -0.00071297138173253476, 0.00023948334966749025, -0.0012905244232153453, 0.0027935597507493331, -0.0020744273575802824, -0.00085303169739963877, 0.000817375895619767, -0.00013617926091475424, 0.00013206980931536029, -0.00065955614862255019, -0.00054731947182561449, 0.0016109103333639026, -0.0022225852568660267, -0.00069001505272882607, 0.0009356287651130791, 0.0019853458357149702, 0.0016789056205316953]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999812
Pold_max = 1.9997571
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9997571
den_err = 1.9980466
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999896
Pold_max = 1.9999812
den_err = 1.9999361
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999946
Pold_max = 1.9999995
den_err = 1.9999446
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999920
Pold_max = 1.9999896
den_err = 1.9999437
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999936
Pold_max = 1.9999946
den_err = 1.9999467
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999914
Pold_max = 1.9999920
den_err = 1.9999738
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999779
Pold_max = 1.9999936
den_err = 0.39999464
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998263
Pold_max = 1.6002853
den_err = 0.31999302
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.5530011
Pold_max = 1.5622301
den_err = 0.25596408
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5190043
Pold_max = 1.4236914
den_err = 0.15105463
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5002067
Pold_max = 1.3534619
den_err = 0.12449522
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4883494
Pold_max = 1.3206841
den_err = 0.10250765
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4805774
Pold_max = 1.3565886
den_err = 0.083391082
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4753811
Pold_max = 1.3829408
den_err = 0.067461584
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4718608
Pold_max = 1.4024681
den_err = 0.054425096
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4694505
Pold_max = 1.4170507
den_err = 0.043847383
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4677838
Pold_max = 1.4280127
den_err = 0.035301680
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4666194
Pold_max = 1.4363003
den_err = 0.028413031
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4657959
Pold_max = 1.4425970
den_err = 0.022866517
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4652048
Pold_max = 1.4474015
den_err = 0.018403158
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4647725
Pold_max = 1.4510804
den_err = 0.014812247
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4644488
Pold_max = 1.4539052
den_err = 0.011923334
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4641994
Pold_max = 1.4560787
den_err = 0.0095989664
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4640009
Pold_max = 1.4577527
den_err = 0.0077285044
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4638375
Pold_max = 1.4590420
den_err = 0.0062229766
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4636982
Pold_max = 1.4600338
den_err = 0.0050108758
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4635757
Pold_max = 1.4607945
den_err = 0.0040347454
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4634653
Pold_max = 1.4613753
den_err = 0.0032484221
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4633635
Pold_max = 1.4618154
den_err = 0.0026148144
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4632683
Pold_max = 1.4621453
den_err = 0.0021041163
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4631783
Pold_max = 1.4623890
den_err = 0.0017015428
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4630928
Pold_max = 1.4625648
den_err = 0.0014351333
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4630111
Pold_max = 1.4626875
den_err = 0.0012140054
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4629329
Pold_max = 1.4627686
den_err = 0.0010800550
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4628582
Pold_max = 1.4628171
den_err = 0.00096415370
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4627867
Pold_max = 1.4628402
den_err = 0.00086217659
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4627185
Pold_max = 1.4628438
den_err = 0.00077356923
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4626535
Pold_max = 1.4628324
den_err = 0.00069741021
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4625916
Pold_max = 1.4628096
den_err = 0.00062932159
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4625329
Pold_max = 1.4627784
den_err = 0.00056839746
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4624772
Pold_max = 1.4627410
den_err = 0.00051383253
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4624244
Pold_max = 1.4626994
den_err = 0.00046491326
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4623747
Pold_max = 1.4626550
den_err = 0.00042100886
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4623277
Pold_max = 1.4626089
den_err = 0.00038156240
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4622835
Pold_max = 1.4625620
den_err = 0.00034608257
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4622419
Pold_max = 1.4625152
den_err = 0.00031413599
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4622029
Pold_max = 1.4624688
den_err = 0.00028534033
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4621663
Pold_max = 1.4624234
den_err = 0.00025935811
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4621320
Pold_max = 1.4623793
den_err = 0.00023589116
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4620999
Pold_max = 1.4623367
den_err = 0.00021467581
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4620698
Pold_max = 1.4622958
den_err = 0.00019547858
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4620418
Pold_max = 1.4622566
den_err = 0.00017809250
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4620156
Pold_max = 1.4622192
den_err = 0.00016233380
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4619912
Pold_max = 1.4621837
den_err = 0.00014803910
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4619684
Pold_max = 1.4621501
den_err = 0.00013506294
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4619472
Pold_max = 1.4621183
den_err = 0.00012327560
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4619274
Pold_max = 1.4620883
den_err = 0.00011256124
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4619090
Pold_max = 1.4620601
den_err = 0.00010281626
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4618919
Pold_max = 1.4620336
den_err = 9.3947915e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4618760
Pold_max = 1.4620087
den_err = 8.5872997e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4618612
Pold_max = 1.4619853
den_err = 7.8516815e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4618474
Pold_max = 1.4619634
den_err = 7.1812213e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4618346
Pold_max = 1.4619430
den_err = 6.5698746e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4618227
Pold_max = 1.4619239
den_err = 6.0121948e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4618117
Pold_max = 1.4619060
den_err = 5.5032685e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4618015
Pold_max = 1.4618894
den_err = 5.0386594e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4617920
Pold_max = 1.4618738
den_err = 4.6143577e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4617831
Pold_max = 1.4618594
den_err = 4.2267362e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4617750
Pold_max = 1.4618459
den_err = 3.8725108e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4617674
Pold_max = 1.4618333
den_err = 3.5600409e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4617603
Pold_max = 1.4618217
den_err = 3.3133008e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4617538
Pold_max = 1.4618108
den_err = 3.0834294e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4617477
Pold_max = 1.4618007
den_err = 2.8693033e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4617421
Pold_max = 1.4617913
den_err = 2.6698697e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4617369
Pold_max = 1.4617826
den_err = 2.4841428e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4617320
Pold_max = 1.4617745
den_err = 2.3111997e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4617275
Pold_max = 1.4617670
den_err = 2.1501771e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4617234
Pold_max = 1.4617600
den_err = 2.0002678e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4617195
Pold_max = 1.4617535
den_err = 1.8607172e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4617159
Pold_max = 1.4617475
den_err = 1.7308204e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4617126
Pold_max = 1.4617419
den_err = 1.6099191e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4617096
Pold_max = 1.4617367
den_err = 1.4973983e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4617067
Pold_max = 1.4617319
den_err = 1.3926846e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4617041
Pold_max = 1.4617274
den_err = 1.2952423e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4617016
Pold_max = 1.4617233
den_err = 1.2045721e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4616993
Pold_max = 1.4617194
den_err = 1.1202083e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4616972
Pold_max = 1.4617159
den_err = 1.0417164e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4616953
Pold_max = 1.4617126
den_err = 9.6869144e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7560000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.0890000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.18241
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7760000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.50180
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7620000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.383
actual force: n=  0 MOL[i].f[n]=  0.0671847662157
all forces: n= 

s=  0 force(s,n)=  (0.0671847662157-0j)
s=  1 force(s,n)=  (0.0483706733806-0j)
actual force: n=  1 MOL[i].f[n]=  -0.103539793322
all forces: n= 

s=  0 force(s,n)=  (-0.103539793322-0j)
s=  1 force(s,n)=  (-0.0346915032924-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0451152237649
all forces: n= 

s=  0 force(s,n)=  (-0.0451152237649-0j)
s=  1 force(s,n)=  (-0.00528111101181-0j)
actual force: n=  3 MOL[i].f[n]=  0.014449715309
all forces: n= 

s=  0 force(s,n)=  (0.014449715309-0j)
s=  1 force(s,n)=  (0.0368510008697-0j)
actual force: n=  4 MOL[i].f[n]=  0.108230851603
all forces: n= 

s=  0 force(s,n)=  (0.108230851603-0j)
s=  1 force(s,n)=  (0.114642227494-0j)
actual force: n=  5 MOL[i].f[n]=  0.0147720045049
all forces: n= 

s=  0 force(s,n)=  (0.0147720045049-0j)
s=  1 force(s,n)=  (0.0110905173715-0j)
actual force: n=  6 MOL[i].f[n]=  -0.151574248044
all forces: n= 

s=  0 force(s,n)=  (-0.151574248044-0j)
s=  1 force(s,n)=  (-0.179018697157-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0102781050702
all forces: n= 

s=  0 force(s,n)=  (-0.0102781050702-0j)
s=  1 force(s,n)=  (0.00985427817592-0j)
actual force: n=  8 MOL[i].f[n]=  0.135643423448
all forces: n= 

s=  0 force(s,n)=  (0.135643423448-0j)
s=  1 force(s,n)=  (0.182072955058-0j)
actual force: n=  9 MOL[i].f[n]=  -0.104686000074
all forces: n= 

s=  0 force(s,n)=  (-0.104686000074-0j)
s=  1 force(s,n)=  (-0.104352215838-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0504618267154
all forces: n= 

s=  0 force(s,n)=  (-0.0504618267154-0j)
s=  1 force(s,n)=  (-0.0882488305588-0j)
actual force: n=  11 MOL[i].f[n]=  0.0997316263701
all forces: n= 

s=  0 force(s,n)=  (0.0997316263701-0j)
s=  1 force(s,n)=  (0.0363350876493-0j)
actual force: n=  12 MOL[i].f[n]=  0.0479799448784
all forces: n= 

s=  0 force(s,n)=  (0.0479799448784-0j)
s=  1 force(s,n)=  (-0.0090507606235-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0447208396963
all forces: n= 

s=  0 force(s,n)=  (-0.0447208396963-0j)
s=  1 force(s,n)=  (-0.0507398972075-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0960548066002
all forces: n= 

s=  0 force(s,n)=  (-0.0960548066002-0j)
s=  1 force(s,n)=  (-0.084792579802-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0237976452034
all forces: n= 

s=  0 force(s,n)=  (-0.0237976452034-0j)
s=  1 force(s,n)=  (0.0425632429301-0j)
actual force: n=  16 MOL[i].f[n]=  0.141116194638
all forces: n= 

s=  0 force(s,n)=  (0.141116194638-0j)
s=  1 force(s,n)=  (0.0706844879278-0j)
actual force: n=  17 MOL[i].f[n]=  -0.049937629695
all forces: n= 

s=  0 force(s,n)=  (-0.049937629695-0j)
s=  1 force(s,n)=  (-0.068621490891-0j)
actual force: n=  18 MOL[i].f[n]=  0.00535961061988
all forces: n= 

s=  0 force(s,n)=  (0.00535961061988-0j)
s=  1 force(s,n)=  (0.00362904174613-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0338475672993
all forces: n= 

s=  0 force(s,n)=  (-0.0338475672993-0j)
s=  1 force(s,n)=  (-0.0312350520963-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0151674175607
all forces: n= 

s=  0 force(s,n)=  (-0.0151674175607-0j)
s=  1 force(s,n)=  (-0.0151565893207-0j)
actual force: n=  21 MOL[i].f[n]=  0.00119450918384
all forces: n= 

s=  0 force(s,n)=  (0.00119450918384-0j)
s=  1 force(s,n)=  (0.000260282523785-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0248651037597
all forces: n= 

s=  0 force(s,n)=  (-0.0248651037597-0j)
s=  1 force(s,n)=  (-0.02446023713-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0181876685309
all forces: n= 

s=  0 force(s,n)=  (-0.0181876685309-0j)
s=  1 force(s,n)=  (-0.0171125162362-0j)
actual force: n=  24 MOL[i].f[n]=  0.0506153255526
all forces: n= 

s=  0 force(s,n)=  (0.0506153255526-0j)
s=  1 force(s,n)=  (0.0529132664174-0j)
actual force: n=  25 MOL[i].f[n]=  0.04037544325
all forces: n= 

s=  0 force(s,n)=  (0.04037544325-0j)
s=  1 force(s,n)=  (0.036696657368-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0649607658689
all forces: n= 

s=  0 force(s,n)=  (-0.0649607658689-0j)
s=  1 force(s,n)=  (-0.0624533875018-0j)
actual force: n=  27 MOL[i].f[n]=  0.0372824701187
all forces: n= 

s=  0 force(s,n)=  (0.0372824701187-0j)
s=  1 force(s,n)=  (0.0346904533103-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00664940796975
all forces: n= 

s=  0 force(s,n)=  (-0.00664940796975-0j)
s=  1 force(s,n)=  (-0.00680090289308-0j)
actual force: n=  29 MOL[i].f[n]=  0.0151804628941
all forces: n= 

s=  0 force(s,n)=  (0.0151804628941-0j)
s=  1 force(s,n)=  (0.0138892569986-0j)
actual force: n=  30 MOL[i].f[n]=  -0.051029587345
all forces: n= 

s=  0 force(s,n)=  (-0.051029587345-0j)
s=  1 force(s,n)=  (-0.0546011712025-0j)
actual force: n=  31 MOL[i].f[n]=  0.000867326369515
all forces: n= 

s=  0 force(s,n)=  (0.000867326369515-0j)
s=  1 force(s,n)=  (0.00809032465999-0j)
actual force: n=  32 MOL[i].f[n]=  0.097133683004
all forces: n= 

s=  0 force(s,n)=  (0.097133683004-0j)
s=  1 force(s,n)=  (0.086206406358-0j)
actual force: n=  33 MOL[i].f[n]=  0.120400744074
all forces: n= 

s=  0 force(s,n)=  (0.120400744074-0j)
s=  1 force(s,n)=  (0.216464181545-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0452107180916
all forces: n= 

s=  0 force(s,n)=  (-0.0452107180916-0j)
s=  1 force(s,n)=  (-0.0362309082223-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0728769376975
all forces: n= 

s=  0 force(s,n)=  (-0.0728769376975-0j)
s=  1 force(s,n)=  (0.00295343791801-0j)
actual force: n=  36 MOL[i].f[n]=  0.0159895610469
all forces: n= 

s=  0 force(s,n)=  (0.0159895610469-0j)
s=  1 force(s,n)=  (0.00458407190676-0j)
actual force: n=  37 MOL[i].f[n]=  0.0171865052795
all forces: n= 

s=  0 force(s,n)=  (0.0171865052795-0j)
s=  1 force(s,n)=  (0.0148515538501-0j)
actual force: n=  38 MOL[i].f[n]=  -0.000886360345568
all forces: n= 

s=  0 force(s,n)=  (-0.000886360345568-0j)
s=  1 force(s,n)=  (-0.00262548162475-0j)
actual force: n=  39 MOL[i].f[n]=  -0.00217404244897
all forces: n= 

s=  0 force(s,n)=  (-0.00217404244897-0j)
s=  1 force(s,n)=  (-0.116862999739-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0897842692199
all forces: n= 

s=  0 force(s,n)=  (-0.0897842692199-0j)
s=  1 force(s,n)=  (-0.108102768467-0j)
actual force: n=  41 MOL[i].f[n]=  -0.000419874646842
all forces: n= 

s=  0 force(s,n)=  (-0.000419874646842-0j)
s=  1 force(s,n)=  (-0.0698790251296-0j)
actual force: n=  42 MOL[i].f[n]=  -0.046823140818
all forces: n= 

s=  0 force(s,n)=  (-0.046823140818-0j)
s=  1 force(s,n)=  (-0.032174849917-0j)
actual force: n=  43 MOL[i].f[n]=  0.103360032713
all forces: n= 

s=  0 force(s,n)=  (0.103360032713-0j)
s=  1 force(s,n)=  (0.110206561128-0j)
actual force: n=  44 MOL[i].f[n]=  0.0238414918409
all forces: n= 

s=  0 force(s,n)=  (0.0238414918409-0j)
s=  1 force(s,n)=  (0.0225935568863-0j)
actual force: n=  45 MOL[i].f[n]=  0.0793638524314
all forces: n= 

s=  0 force(s,n)=  (0.0793638524314-0j)
s=  1 force(s,n)=  (0.117207760463-0j)
actual force: n=  46 MOL[i].f[n]=  0.0651754383213
all forces: n= 

s=  0 force(s,n)=  (0.0651754383213-0j)
s=  1 force(s,n)=  (0.0773467191216-0j)
actual force: n=  47 MOL[i].f[n]=  0.0269828506074
all forces: n= 

s=  0 force(s,n)=  (0.0269828506074-0j)
s=  1 force(s,n)=  (0.0183041086521-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0747169521917
all forces: n= 

s=  0 force(s,n)=  (-0.0747169521917-0j)
s=  1 force(s,n)=  (-0.0845740115993-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0685651216493
all forces: n= 

s=  0 force(s,n)=  (-0.0685651216493-0j)
s=  1 force(s,n)=  (-0.054372605568-0j)
actual force: n=  50 MOL[i].f[n]=  0.0431141190517
all forces: n= 

s=  0 force(s,n)=  (0.0431141190517-0j)
s=  1 force(s,n)=  (0.048577196179-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0642522190089
all forces: n= 

s=  0 force(s,n)=  (-0.0642522190089-0j)
s=  1 force(s,n)=  (-0.0724829486582-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0200883997934
all forces: n= 

s=  0 force(s,n)=  (-0.0200883997934-0j)
s=  1 force(s,n)=  (-0.0243431888601-0j)
actual force: n=  53 MOL[i].f[n]=  0.111178627663
all forces: n= 

s=  0 force(s,n)=  (0.111178627663-0j)
s=  1 force(s,n)=  (0.113167037082-0j)
actual force: n=  54 MOL[i].f[n]=  0.111418247423
all forces: n= 

s=  0 force(s,n)=  (0.111418247423-0j)
s=  1 force(s,n)=  (0.119419250002-0j)
actual force: n=  55 MOL[i].f[n]=  0.00493639709255
all forces: n= 

s=  0 force(s,n)=  (0.00493639709255-0j)
s=  1 force(s,n)=  (0.00439889420392-0j)
actual force: n=  56 MOL[i].f[n]=  0.0604681099167
all forces: n= 

s=  0 force(s,n)=  (0.0604681099167-0j)
s=  1 force(s,n)=  (0.0453962466892-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0391010152511
all forces: n= 

s=  0 force(s,n)=  (-0.0391010152511-0j)
s=  1 force(s,n)=  (-0.0348827016248-0j)
actual force: n=  58 MOL[i].f[n]=  0.00504237456389
all forces: n= 

s=  0 force(s,n)=  (0.00504237456389-0j)
s=  1 force(s,n)=  (0.00214655561814-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0341427947081
all forces: n= 

s=  0 force(s,n)=  (-0.0341427947081-0j)
s=  1 force(s,n)=  (-0.0370810567601-0j)
actual force: n=  60 MOL[i].f[n]=  -0.00474279081493
all forces: n= 

s=  0 force(s,n)=  (-0.00474279081493-0j)
s=  1 force(s,n)=  (-0.00703988017195-0j)
actual force: n=  61 MOL[i].f[n]=  0.0326919343312
all forces: n= 

s=  0 force(s,n)=  (0.0326919343312-0j)
s=  1 force(s,n)=  (0.0217531060352-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0882503300248
all forces: n= 

s=  0 force(s,n)=  (-0.0882503300248-0j)
s=  1 force(s,n)=  (-0.0840769556901-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0206164789585
all forces: n= 

s=  0 force(s,n)=  (-0.0206164789585-0j)
s=  1 force(s,n)=  (-0.0239290177631-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0335646050857
all forces: n= 

s=  0 force(s,n)=  (-0.0335646050857-0j)
s=  1 force(s,n)=  (-0.0261021460827-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0443622281678
all forces: n= 

s=  0 force(s,n)=  (-0.0443622281678-0j)
s=  1 force(s,n)=  (-0.0451330420611-0j)
actual force: n=  66 MOL[i].f[n]=  0.0716354458169
all forces: n= 

s=  0 force(s,n)=  (0.0716354458169-0j)
s=  1 force(s,n)=  (0.0799069854771-0j)
actual force: n=  67 MOL[i].f[n]=  0.0112912488677
all forces: n= 

s=  0 force(s,n)=  (0.0112912488677-0j)
s=  1 force(s,n)=  (0.016204582766-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0415792691236
all forces: n= 

s=  0 force(s,n)=  (-0.0415792691236-0j)
s=  1 force(s,n)=  (-0.0316804485774-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0260833999222
all forces: n= 

s=  0 force(s,n)=  (-0.0260833999222-0j)
s=  1 force(s,n)=  (-0.0250075524934-0j)
actual force: n=  70 MOL[i].f[n]=  0.0134856867902
all forces: n= 

s=  0 force(s,n)=  (0.0134856867902-0j)
s=  1 force(s,n)=  (0.00952412085242-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00541337534136
all forces: n= 

s=  0 force(s,n)=  (-0.00541337534136-0j)
s=  1 force(s,n)=  (-0.00602320239424-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0124119667298
all forces: n= 

s=  0 force(s,n)=  (-0.0124119667298-0j)
s=  1 force(s,n)=  (-0.0128948502974-0j)
actual force: n=  73 MOL[i].f[n]=  0.00796790751917
all forces: n= 

s=  0 force(s,n)=  (0.00796790751917-0j)
s=  1 force(s,n)=  (0.00734112404444-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0182472040325
all forces: n= 

s=  0 force(s,n)=  (-0.0182472040325-0j)
s=  1 force(s,n)=  (-0.0181980851248-0j)
actual force: n=  75 MOL[i].f[n]=  -0.000864705859254
all forces: n= 

s=  0 force(s,n)=  (-0.000864705859254-0j)
s=  1 force(s,n)=  (1.14465130521e-05-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0201515836665
all forces: n= 

s=  0 force(s,n)=  (-0.0201515836665-0j)
s=  1 force(s,n)=  (-0.0184131528673-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0324445131928
all forces: n= 

s=  0 force(s,n)=  (-0.0324445131928-0j)
s=  1 force(s,n)=  (-0.032470834716-0j)
half  4.66826103694 -17.1625956686 0.014449715309 -113.508036935
end  4.66826103694 -17.0180985155 0.014449715309 0.159268546021
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.66826103694 -17.0180985155 0.014449715309
n= 0 D(0,1,n)=  -1.44304202853
n= 1 D(0,1,n)=  -0.855122520045
n= 2 D(0,1,n)=  5.50313896222
n= 3 D(0,1,n)=  2.82444086644
n= 4 D(0,1,n)=  1.23780480172
n= 5 D(0,1,n)=  -1.60174367021
n= 6 D(0,1,n)=  -0.0852650525649
n= 7 D(0,1,n)=  -1.31701739161
n= 8 D(0,1,n)=  1.35674842273
n= 9 D(0,1,n)=  -1.21560430594
n= 10 D(0,1,n)=  -5.86260547586
n= 11 D(0,1,n)=  4.90651789286
n= 12 D(0,1,n)=  -8.28819990359
n= 13 D(0,1,n)=  0.392105127594
n= 14 D(0,1,n)=  -5.42427726586
n= 15 D(0,1,n)=  4.3622420886
n= 16 D(0,1,n)=  4.66080473518
n= 17 D(0,1,n)=  -1.98664058643
n= 18 D(0,1,n)=  1.63738764422
n= 19 D(0,1,n)=  2.07441047049
n= 20 D(0,1,n)=  -0.651393195751
n= 21 D(0,1,n)=  0.290389544166
n= 22 D(0,1,n)=  -1.18109797206
n= 23 D(0,1,n)=  -1.10525830715
n= 24 D(0,1,n)=  0.345769548078
n= 25 D(0,1,n)=  1.82929192458
n= 26 D(0,1,n)=  -0.455034488465
n= 27 D(0,1,n)=  0.326384197857
n= 28 D(0,1,n)=  0.658927012019
n= 29 D(0,1,n)=  -0.146505893366
n= 30 D(0,1,n)=  1.23980149968
n= 31 D(0,1,n)=  -1.23075790952
n= 32 D(0,1,n)=  0.11375173131
n= 33 D(0,1,n)=  -1.23560459402
n= 34 D(0,1,n)=  2.34307919381
n= 35 D(0,1,n)=  -4.69790287462
n= 36 D(0,1,n)=  -0.251619268431
n= 37 D(0,1,n)=  -0.979003718117
n= 38 D(0,1,n)=  -0.638637911636
n= 39 D(0,1,n)=  -2.788691005
n= 40 D(0,1,n)=  -5.35190099033
n= 41 D(0,1,n)=  6.54171267689
n= 42 D(0,1,n)=  -0.430904278976
n= 43 D(0,1,n)=  -0.0124206520366
n= 44 D(0,1,n)=  0.0440893275195
n= 45 D(0,1,n)=  -2.14507745129
n= 46 D(0,1,n)=  2.66593985271
n= 47 D(0,1,n)=  0.715430791637
n= 48 D(0,1,n)=  8.70422905371
n= 49 D(0,1,n)=  5.08327666047
n= 50 D(0,1,n)=  -0.36380001851
n= 51 D(0,1,n)=  -0.933566164186
n= 52 D(0,1,n)=  0.625026722678
n= 53 D(0,1,n)=  -4.08229928217
n= 54 D(0,1,n)=  5.6932577453
n= 55 D(0,1,n)=  -6.38828371379
n= 56 D(0,1,n)=  -0.938296726944
n= 57 D(0,1,n)=  -0.0135902559349
n= 58 D(0,1,n)=  -1.12641149047
n= 59 D(0,1,n)=  2.65575650569
n= 60 D(0,1,n)=  0.756662749698
n= 61 D(0,1,n)=  -1.71405113308
n= 62 D(0,1,n)=  0.192661856307
n= 63 D(0,1,n)=  0.900841818933
n= 64 D(0,1,n)=  0.36663928077
n= 65 D(0,1,n)=  1.78656529468
n= 66 D(0,1,n)=  -5.34979956329
n= 67 D(0,1,n)=  4.63686608692
n= 68 D(0,1,n)=  1.01363813483
n= 69 D(0,1,n)=  -2.71164012092
n= 70 D(0,1,n)=  -0.795195705846
n= 71 D(0,1,n)=  -2.60032857013
n= 72 D(0,1,n)=  -0.156549814525
n= 73 D(0,1,n)=  0.183782072646
n= 74 D(0,1,n)=  -0.106142292697
n= 75 D(0,1,n)=  -0.0322529494746
n= 76 D(0,1,n)=  0.0559147311795
n= 77 D(0,1,n)=  -0.0317505127423
v=  [6.9154286860613709e-05, 0.00014969143042071879, -0.00066783183892118276, -0.00077068307151670432, -0.0001344686032706782, -0.00049798348478829286, 0.00041653860154933458, -3.7972110295819415e-05, 1.381605634302654e-05, 1.173522270693422e-05, -0.00068858259273779469, 0.00058429874493202982, -0.00016308437639186017, 0.00044858707277904036, 0.00039116623008423023, 0.00037291044407780058, 0.00010837384244658831, 0.00019397867939447983, -0.00014860637289858635, -0.0017879951562915449, 9.6461087214912006e-05, -0.0006745881233156918, -0.0015921894955799054, -0.0019812434706384559, -0.0015147521063111887, -0.00077319659154758921, -0.0014512879314618969, -0.0012820016927328523, 0.0009459540392491785, 0.0013465219257461434, 0.0002799252523180866, 0.0003512973365662384, 0.0017284607177266511, 0.00032990748098470562, -0.0004402847600129954, 0.00011141462855294503, 0.0010664326905892075, 0.00065020102904398932, 0.0018058017052834194, -0.00043228012230532451, 0.0003720895904862804, -0.00024460545917996066, -0.00028462899687960988, -0.0012821750922408907, -0.0022940618823112913, -0.00021539627640015599, -0.00036870777304742465, 0.00024162351655067143, 5.8095229919995408e-05, 0.00059671992436825534, -0.00013758353571066115, 0.00027713647077069791, 5.4154819718300355e-05, 0.00013581847060297568, 0.0010455377138206803, -0.00019680005758385247, 0.00040434962079983924, 0.0027584001211925259, 0.0019895814722908204, -0.0023754231667729065, -0.00027346593456330736, -0.00068310802319622975, 0.00015886862617700182, -0.0015149361108400964, 0.002428206884874494, -0.0025573130389787485, -0.00078759430294424713, 0.00082769020158414766, -0.00017416100310650731, -0.00015184966147793912, -0.00051276358828997756, -0.00060624440748245298, 0.0014758052843311306, -0.0021358540756196529, -0.00088863703175902841, 0.00092621638671594854, 0.0017659945629779435, 0.0013257450263095278]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999812
Pold_max = 1.9996762
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999994
Pold_max = 1.9996762
den_err = 1.9981181
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999871
Pold_max = 1.9999812
den_err = 1.9999354
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999942
Pold_max = 1.9999994
den_err = 1.9999416
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999920
Pold_max = 1.9999871
den_err = 1.9999444
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999936
Pold_max = 1.9999942
den_err = 1.9999453
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999914
Pold_max = 1.9999920
den_err = 1.9999734
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999780
Pold_max = 1.9999936
den_err = 0.39999458
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998219
Pold_max = 1.6002903
den_err = 0.31999298
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.5592591
Pold_max = 1.5397177
den_err = 0.25596316
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5239911
Pold_max = 1.4072663
den_err = 0.15092720
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5052009
Pold_max = 1.3399806
den_err = 0.12513251
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4934795
Pold_max = 1.3207567
den_err = 0.10327663
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4858656
Pold_max = 1.3576455
den_err = 0.084090499
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4808213
Pold_max = 1.3848123
den_err = 0.068053651
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4774379
Pold_max = 1.4050230
den_err = 0.054914372
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4751474
Pold_max = 1.4201826
den_err = 0.044248699
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4735842
Pold_max = 1.4316337
den_err = 0.035630642
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4725083
Pold_max = 1.4403364
den_err = 0.028683357
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4717606
Pold_max = 1.4469860
den_err = 0.023089554
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4712341
Pold_max = 1.4520904
den_err = 0.018588064
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4708570
Pold_max = 1.4560245
den_err = 0.014966341
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4705804
Pold_max = 1.4590664
den_err = 0.012052441
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4703715
Pold_max = 1.4614245
den_err = 0.0097077284
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4702078
Pold_max = 1.4632557
den_err = 0.0078206228
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4700743
Pold_max = 1.4646789
den_err = 0.0063014121
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4699608
Pold_max = 1.4657847
den_err = 0.0050780046
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4698608
Pold_max = 1.4666426
den_err = 0.0040924812
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4697697
Pold_max = 1.4673062
den_err = 0.0032983127
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4696847
Pold_max = 1.4678171
den_err = 0.0026581167
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4696042
Pold_max = 1.4682076
den_err = 0.0021418556
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4695271
Pold_max = 1.4685031
den_err = 0.0017253884
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4694527
Pold_max = 1.4687233
den_err = 0.0014064577
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4693808
Pold_max = 1.4688840
den_err = 0.0012262503
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4693112
Pold_max = 1.4689978
den_err = 0.0010933813
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4692439
Pold_max = 1.4690744
den_err = 0.00097661142
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4691791
Pold_max = 1.4691217
den_err = 0.00087383053
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4691166
Pold_max = 1.4691462
den_err = 0.00078320320
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4690566
Pold_max = 1.4691527
den_err = 0.00070314014
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4689992
Pold_max = 1.4691455
den_err = 0.00063226916
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4689443
Pold_max = 1.4691277
den_err = 0.00056940761
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4688920
Pold_max = 1.4691020
den_err = 0.00051353694
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4688422
Pold_max = 1.4690705
den_err = 0.00046377992
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4687950
Pold_max = 1.4690348
den_err = 0.00041938064
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4687503
Pold_max = 1.4689963
den_err = 0.00037968697
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4687080
Pold_max = 1.4689560
den_err = 0.00034413551
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4686681
Pold_max = 1.4689149
den_err = 0.00031223866
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4686305
Pold_max = 1.4688735
den_err = 0.00028357352
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4685951
Pold_max = 1.4688324
den_err = 0.00025777257
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4685619
Pold_max = 1.4687920
den_err = 0.00023451561
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4685307
Pold_max = 1.4687527
den_err = 0.00021352302
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4685014
Pold_max = 1.4687145
den_err = 0.00019455001
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4684740
Pold_max = 1.4686777
den_err = 0.00017738176
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4684483
Pold_max = 1.4686425
den_err = 0.00016182925
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4684243
Pold_max = 1.4686088
den_err = 0.00014772581
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4684019
Pold_max = 1.4685767
den_err = 0.00013492409
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4683809
Pold_max = 1.4685462
den_err = 0.00012349568
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4683613
Pold_max = 1.4685173
den_err = 0.00011330695
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4683431
Pold_max = 1.4684900
den_err = 0.00010398222
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4683260
Pold_max = 1.4684643
den_err = 9.5444931e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4683101
Pold_max = 1.4684400
den_err = 8.7625765e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4682953
Pold_max = 1.4684172
den_err = 8.0461928e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4682816
Pold_max = 1.4683958
den_err = 7.3896465e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4682687
Pold_max = 1.4683757
den_err = 6.7877664e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4682568
Pold_max = 1.4683569
den_err = 6.2358535e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4682456
Pold_max = 1.4683393
den_err = 5.7296341e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4682353
Pold_max = 1.4683228
den_err = 5.2652179e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4682257
Pold_max = 1.4683073
den_err = 4.8390611e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4682167
Pold_max = 1.4682929
den_err = 4.4479331e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4682084
Pold_max = 1.4682795
den_err = 4.0888874e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4682006
Pold_max = 1.4682669
den_err = 3.7592343e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4681934
Pold_max = 1.4682552
den_err = 3.4565177e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4681867
Pold_max = 1.4682443
den_err = 3.1784934e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4681805
Pold_max = 1.4682341
den_err = 2.9231098e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4681747
Pold_max = 1.4682246
den_err = 2.6884908e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4681693
Pold_max = 1.4682158
den_err = 2.4729199e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4681643
Pold_max = 1.4682076
den_err = 2.2748260e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4681596
Pold_max = 1.4681999
den_err = 2.1033181e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4681553
Pold_max = 1.4681928
den_err = 1.9569936e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4681513
Pold_max = 1.4681862
den_err = 1.8207435e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4681476
Pold_max = 1.4681800
den_err = 1.6938870e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4681441
Pold_max = 1.4681743
den_err = 1.5757871e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4681409
Pold_max = 1.4681689
den_err = 1.4658490e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4681379
Pold_max = 1.4681640
den_err = 1.3635169e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4681351
Pold_max = 1.4681593
den_err = 1.2682716e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4681325
Pold_max = 1.4681550
den_err = 1.1796286e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4681301
Pold_max = 1.4681511
den_err = 1.0971359e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4681279
Pold_max = 1.4681473
den_err = 1.0203714e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4681258
Pold_max = 1.4681439
den_err = 9.4894175e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.6930000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1830000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.52885
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7770000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.84887
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7610000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.414
actual force: n=  0 MOL[i].f[n]=  0.0496973718343
all forces: n= 

s=  0 force(s,n)=  (0.0496973718343-0j)
s=  1 force(s,n)=  (0.0309872617035-0j)
actual force: n=  1 MOL[i].f[n]=  -0.121430346315
all forces: n= 

s=  0 force(s,n)=  (-0.121430346315-0j)
s=  1 force(s,n)=  (-0.0486200664836-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0330268704116
all forces: n= 

s=  0 force(s,n)=  (-0.0330268704116-0j)
s=  1 force(s,n)=  (0.00640519091686-0j)
actual force: n=  3 MOL[i].f[n]=  0.0376156538582
all forces: n= 

s=  0 force(s,n)=  (0.0376156538582-0j)
s=  1 force(s,n)=  (0.0570723688125-0j)
actual force: n=  4 MOL[i].f[n]=  0.101680884152
all forces: n= 

s=  0 force(s,n)=  (0.101680884152-0j)
s=  1 force(s,n)=  (0.10699922152-0j)
actual force: n=  5 MOL[i].f[n]=  -0.00937734483486
all forces: n= 

s=  0 force(s,n)=  (-0.00937734483486-0j)
s=  1 force(s,n)=  (-0.0112590676694-0j)
actual force: n=  6 MOL[i].f[n]=  -0.172882026902
all forces: n= 

s=  0 force(s,n)=  (-0.172882026902-0j)
s=  1 force(s,n)=  (-0.196468041027-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0257109365087
all forces: n= 

s=  0 force(s,n)=  (-0.0257109365087-0j)
s=  1 force(s,n)=  (-0.00563766184109-0j)
actual force: n=  8 MOL[i].f[n]=  0.13743331478
all forces: n= 

s=  0 force(s,n)=  (0.13743331478-0j)
s=  1 force(s,n)=  (0.181839619183-0j)
actual force: n=  9 MOL[i].f[n]=  -0.108606510305
all forces: n= 

s=  0 force(s,n)=  (-0.108606510305-0j)
s=  1 force(s,n)=  (-0.109207921164-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0521126670612
all forces: n= 

s=  0 force(s,n)=  (-0.0521126670612-0j)
s=  1 force(s,n)=  (-0.0901685488676-0j)
actual force: n=  11 MOL[i].f[n]=  0.0957325892472
all forces: n= 

s=  0 force(s,n)=  (0.0957325892472-0j)
s=  1 force(s,n)=  (0.0352880536684-0j)
actual force: n=  12 MOL[i].f[n]=  0.050232812991
all forces: n= 

s=  0 force(s,n)=  (0.050232812991-0j)
s=  1 force(s,n)=  (-0.00285560860815-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0422119820881
all forces: n= 

s=  0 force(s,n)=  (-0.0422119820881-0j)
s=  1 force(s,n)=  (-0.046247321845-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0889265451301
all forces: n= 

s=  0 force(s,n)=  (-0.0889265451301-0j)
s=  1 force(s,n)=  (-0.0793336502195-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0334202113279
all forces: n= 

s=  0 force(s,n)=  (-0.0334202113279-0j)
s=  1 force(s,n)=  (0.0301937856031-0j)
actual force: n=  16 MOL[i].f[n]=  0.138171885313
all forces: n= 

s=  0 force(s,n)=  (0.138171885313-0j)
s=  1 force(s,n)=  (0.0630664556639-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0424550212129
all forces: n= 

s=  0 force(s,n)=  (-0.0424550212129-0j)
s=  1 force(s,n)=  (-0.0626078465119-0j)
actual force: n=  18 MOL[i].f[n]=  0.018143133595
all forces: n= 

s=  0 force(s,n)=  (0.018143133595-0j)
s=  1 force(s,n)=  (0.0167202491961-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0134165212907
all forces: n= 

s=  0 force(s,n)=  (-0.0134165212907-0j)
s=  1 force(s,n)=  (-0.0110710669698-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0160716136367
all forces: n= 

s=  0 force(s,n)=  (-0.0160716136367-0j)
s=  1 force(s,n)=  (-0.0159882128635-0j)
actual force: n=  21 MOL[i].f[n]=  0.00344898505515
all forces: n= 

s=  0 force(s,n)=  (0.00344898505515-0j)
s=  1 force(s,n)=  (0.00269751273926-0j)
actual force: n=  22 MOL[i].f[n]=  -0.00271482805895
all forces: n= 

s=  0 force(s,n)=  (-0.00271482805895-0j)
s=  1 force(s,n)=  (-0.00228042546536-0j)
actual force: n=  23 MOL[i].f[n]=  0.000133830927229
all forces: n= 

s=  0 force(s,n)=  (0.000133830927229-0j)
s=  1 force(s,n)=  (0.00109932657704-0j)
actual force: n=  24 MOL[i].f[n]=  0.0578066919299
all forces: n= 

s=  0 force(s,n)=  (0.0578066919299-0j)
s=  1 force(s,n)=  (0.05984574087-0j)
actual force: n=  25 MOL[i].f[n]=  0.0449029637095
all forces: n= 

s=  0 force(s,n)=  (0.0449029637095-0j)
s=  1 force(s,n)=  (0.041485012386-0j)
actual force: n=  26 MOL[i].f[n]=  -0.063277785926
all forces: n= 

s=  0 force(s,n)=  (-0.063277785926-0j)
s=  1 force(s,n)=  (-0.0609648747493-0j)
actual force: n=  27 MOL[i].f[n]=  0.0363720715688
all forces: n= 

s=  0 force(s,n)=  (0.0363720715688-0j)
s=  1 force(s,n)=  (0.033689245074-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0104929743711
all forces: n= 

s=  0 force(s,n)=  (-0.0104929743711-0j)
s=  1 force(s,n)=  (-0.0106366746074-0j)
actual force: n=  29 MOL[i].f[n]=  0.00777354831732
all forces: n= 

s=  0 force(s,n)=  (0.00777354831732-0j)
s=  1 force(s,n)=  (0.00652241879809-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0449969743215
all forces: n= 

s=  0 force(s,n)=  (-0.0449969743215-0j)
s=  1 force(s,n)=  (-0.048629622825-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00086585277215
all forces: n= 

s=  0 force(s,n)=  (-0.00086585277215-0j)
s=  1 force(s,n)=  (0.00623645769547-0j)
actual force: n=  32 MOL[i].f[n]=  0.0849854338329
all forces: n= 

s=  0 force(s,n)=  (0.0849854338329-0j)
s=  1 force(s,n)=  (0.0746177289691-0j)
actual force: n=  33 MOL[i].f[n]=  0.102593429366
all forces: n= 

s=  0 force(s,n)=  (0.102593429366-0j)
s=  1 force(s,n)=  (0.196321097981-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0292800876629
all forces: n= 

s=  0 force(s,n)=  (-0.0292800876629-0j)
s=  1 force(s,n)=  (-0.0197418030492-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0871872270517
all forces: n= 

s=  0 force(s,n)=  (-0.0871872270517-0j)
s=  1 force(s,n)=  (-0.0101771887419-0j)
actual force: n=  36 MOL[i].f[n]=  0.0210590513945
all forces: n= 

s=  0 force(s,n)=  (0.0210590513945-0j)
s=  1 force(s,n)=  (0.0100744529468-0j)
actual force: n=  37 MOL[i].f[n]=  0.0112253459579
all forces: n= 

s=  0 force(s,n)=  (0.0112253459579-0j)
s=  1 force(s,n)=  (0.00886486326526-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0047626622019
all forces: n= 

s=  0 force(s,n)=  (-0.0047626622019-0j)
s=  1 force(s,n)=  (-0.00622672838582-0j)
actual force: n=  39 MOL[i].f[n]=  0.0146096101829
all forces: n= 

s=  0 force(s,n)=  (0.0146096101829-0j)
s=  1 force(s,n)=  (-0.0995958366503-0j)
actual force: n=  40 MOL[i].f[n]=  -0.113599171052
all forces: n= 

s=  0 force(s,n)=  (-0.113599171052-0j)
s=  1 force(s,n)=  (-0.132668808371-0j)
actual force: n=  41 MOL[i].f[n]=  0.0143312289991
all forces: n= 

s=  0 force(s,n)=  (0.0143312289991-0j)
s=  1 force(s,n)=  (-0.0557681134945-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0521414549608
all forces: n= 

s=  0 force(s,n)=  (-0.0521414549608-0j)
s=  1 force(s,n)=  (-0.0380221090873-0j)
actual force: n=  43 MOL[i].f[n]=  0.118424199903
all forces: n= 

s=  0 force(s,n)=  (0.118424199903-0j)
s=  1 force(s,n)=  (0.125246698846-0j)
actual force: n=  44 MOL[i].f[n]=  0.0312746015918
all forces: n= 

s=  0 force(s,n)=  (0.0312746015918-0j)
s=  1 force(s,n)=  (0.0296749296368-0j)
actual force: n=  45 MOL[i].f[n]=  0.0811560738689
all forces: n= 

s=  0 force(s,n)=  (0.0811560738689-0j)
s=  1 force(s,n)=  (0.119140218182-0j)
actual force: n=  46 MOL[i].f[n]=  0.067685182511
all forces: n= 

s=  0 force(s,n)=  (0.067685182511-0j)
s=  1 force(s,n)=  (0.0799975996864-0j)
actual force: n=  47 MOL[i].f[n]=  0.0218114456012
all forces: n= 

s=  0 force(s,n)=  (0.0218114456012-0j)
s=  1 force(s,n)=  (0.0136688871352-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0666118638887
all forces: n= 

s=  0 force(s,n)=  (-0.0666118638887-0j)
s=  1 force(s,n)=  (-0.0757575569117-0j)
actual force: n=  49 MOL[i].f[n]=  -0.071582947248
all forces: n= 

s=  0 force(s,n)=  (-0.071582947248-0j)
s=  1 force(s,n)=  (-0.0566213214111-0j)
actual force: n=  50 MOL[i].f[n]=  0.0140455732444
all forces: n= 

s=  0 force(s,n)=  (0.0140455732444-0j)
s=  1 force(s,n)=  (0.0197335017378-0j)
actual force: n=  51 MOL[i].f[n]=  -0.092818522853
all forces: n= 

s=  0 force(s,n)=  (-0.092818522853-0j)
s=  1 force(s,n)=  (-0.101070459304-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0275787722818
all forces: n= 

s=  0 force(s,n)=  (-0.0275787722818-0j)
s=  1 force(s,n)=  (-0.0320016769053-0j)
actual force: n=  53 MOL[i].f[n]=  0.101847161731
all forces: n= 

s=  0 force(s,n)=  (0.101847161731-0j)
s=  1 force(s,n)=  (0.102237894767-0j)
actual force: n=  54 MOL[i].f[n]=  0.072922977017
all forces: n= 

s=  0 force(s,n)=  (0.072922977017-0j)
s=  1 force(s,n)=  (0.0815930136354-0j)
actual force: n=  55 MOL[i].f[n]=  0.00731982005549
all forces: n= 

s=  0 force(s,n)=  (0.00731982005549-0j)
s=  1 force(s,n)=  (0.00661840966269-0j)
actual force: n=  56 MOL[i].f[n]=  0.0373185598339
all forces: n= 

s=  0 force(s,n)=  (0.0373185598339-0j)
s=  1 force(s,n)=  (0.0220524952474-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0401179108187
all forces: n= 

s=  0 force(s,n)=  (-0.0401179108187-0j)
s=  1 force(s,n)=  (-0.0356034117203-0j)
actual force: n=  58 MOL[i].f[n]=  0.00448064656537
all forces: n= 

s=  0 force(s,n)=  (0.00448064656537-0j)
s=  1 force(s,n)=  (0.00146977104447-0j)
actual force: n=  59 MOL[i].f[n]=  -0.00512495246264
all forces: n= 

s=  0 force(s,n)=  (-0.00512495246264-0j)
s=  1 force(s,n)=  (-0.00845118876423-0j)
actual force: n=  60 MOL[i].f[n]=  -0.00458720722901
all forces: n= 

s=  0 force(s,n)=  (-0.00458720722901-0j)
s=  1 force(s,n)=  (-0.00860040718629-0j)
actual force: n=  61 MOL[i].f[n]=  0.0369658498512
all forces: n= 

s=  0 force(s,n)=  (0.0369658498512-0j)
s=  1 force(s,n)=  (0.0253684343537-0j)
actual force: n=  62 MOL[i].f[n]=  -0.101232577621
all forces: n= 

s=  0 force(s,n)=  (-0.101232577621-0j)
s=  1 force(s,n)=  (-0.0961980926039-0j)
actual force: n=  63 MOL[i].f[n]=  0.00108916784582
all forces: n= 

s=  0 force(s,n)=  (0.00108916784582-0j)
s=  1 force(s,n)=  (-0.00266249521997-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0293140768766
all forces: n= 

s=  0 force(s,n)=  (-0.0293140768766-0j)
s=  1 force(s,n)=  (-0.021285374197-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0302293303538
all forces: n= 

s=  0 force(s,n)=  (-0.0302293303538-0j)
s=  1 force(s,n)=  (-0.0311071993561-0j)
actual force: n=  66 MOL[i].f[n]=  0.0902908987666
all forces: n= 

s=  0 force(s,n)=  (0.0902908987666-0j)
s=  1 force(s,n)=  (0.0992497440551-0j)
actual force: n=  67 MOL[i].f[n]=  0.00545996482848
all forces: n= 

s=  0 force(s,n)=  (0.00545996482848-0j)
s=  1 force(s,n)=  (0.0109854239877-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0151165307989
all forces: n= 

s=  0 force(s,n)=  (-0.0151165307989-0j)
s=  1 force(s,n)=  (-0.0045401836925-0j)
actual force: n=  69 MOL[i].f[n]=  -0.00609678817501
all forces: n= 

s=  0 force(s,n)=  (-0.00609678817501-0j)
s=  1 force(s,n)=  (-0.00481201175995-0j)
actual force: n=  70 MOL[i].f[n]=  0.0161690138
all forces: n= 

s=  0 force(s,n)=  (0.0161690138-0j)
s=  1 force(s,n)=  (0.0117764594101-0j)
actual force: n=  71 MOL[i].f[n]=  0.00192228712007
all forces: n= 

s=  0 force(s,n)=  (0.00192228712007-0j)
s=  1 force(s,n)=  (0.00123104419708-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0139377790087
all forces: n= 

s=  0 force(s,n)=  (-0.0139377790087-0j)
s=  1 force(s,n)=  (-0.0144574503336-0j)
actual force: n=  73 MOL[i].f[n]=  0.00936806257607
all forces: n= 

s=  0 force(s,n)=  (0.00936806257607-0j)
s=  1 force(s,n)=  (0.00855880152154-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0130582780098
all forces: n= 

s=  0 force(s,n)=  (-0.0130582780098-0j)
s=  1 force(s,n)=  (-0.0129994603433-0j)
actual force: n=  75 MOL[i].f[n]=  -0.000820679484291
all forces: n= 

s=  0 force(s,n)=  (-0.000820679484291-0j)
s=  1 force(s,n)=  (0.000158240999508-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0215426556367
all forces: n= 

s=  0 force(s,n)=  (-0.0215426556367-0j)
s=  1 force(s,n)=  (-0.0196928590292-0j)
actual force: n=  77 MOL[i].f[n]=  -0.038762835574
all forces: n= 

s=  0 force(s,n)=  (-0.038762835574-0j)
s=  1 force(s,n)=  (-0.0387492834376-0j)
half  4.65284737551 -16.8736013624 0.0376156538582 -113.502717685
end  4.65284737551 -16.4974448238 0.0376156538582 0.153788762243
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.65284737551 -16.4974448238 0.0376156538582
n= 0 D(0,1,n)=  -1.7238611238
n= 1 D(0,1,n)=  1.12083455788
n= 2 D(0,1,n)=  -1.01836868896
n= 3 D(0,1,n)=  2.11268674745
n= 4 D(0,1,n)=  -0.810155872884
n= 5 D(0,1,n)=  -1.67920856969
n= 6 D(0,1,n)=  -0.147375188229
n= 7 D(0,1,n)=  1.76400608006
n= 8 D(0,1,n)=  -3.55900382632
n= 9 D(0,1,n)=  0.297869261521
n= 10 D(0,1,n)=  -9.41860659343
n= 11 D(0,1,n)=  11.1429177061
n= 12 D(0,1,n)=  -7.76083165205
n= 13 D(0,1,n)=  4.30303838846
n= 14 D(0,1,n)=  -4.41375705621
n= 15 D(0,1,n)=  9.49303976153
n= 16 D(0,1,n)=  2.25270725742
n= 17 D(0,1,n)=  1.10348188576
n= 18 D(0,1,n)=  -0.826818187201
n= 19 D(0,1,n)=  -1.72345002898
n= 20 D(0,1,n)=  -0.484396598034
n= 21 D(0,1,n)=  -0.408069664215
n= 22 D(0,1,n)=  0.907481146048
n= 23 D(0,1,n)=  0.690813280735
n= 24 D(0,1,n)=  0.66038406699
n= 25 D(0,1,n)=  1.5889117079
n= 26 D(0,1,n)=  -1.07111018468
n= 27 D(0,1,n)=  -0.486845529348
n= 28 D(0,1,n)=  -0.41470729504
n= 29 D(0,1,n)=  0.642155418092
n= 30 D(0,1,n)=  -1.72914511829
n= 31 D(0,1,n)=  1.30214957322
n= 32 D(0,1,n)=  0.19513340709
n= 33 D(0,1,n)=  -0.511655876555
n= 34 D(0,1,n)=  -3.92904134732
n= 35 D(0,1,n)=  -1.97092922695
n= 36 D(0,1,n)=  -1.46419058273
n= 37 D(0,1,n)=  -1.14673439209
n= 38 D(0,1,n)=  1.43367553727
n= 39 D(0,1,n)=  -2.32072308781
n= 40 D(0,1,n)=  2.69016595681
n= 41 D(0,1,n)=  1.58514590955
n= 42 D(0,1,n)=  0.479596194013
n= 43 D(0,1,n)=  0.00587187558245
n= 44 D(0,1,n)=  0.1220935089
n= 45 D(0,1,n)=  -4.81028157202
n= 46 D(0,1,n)=  -0.00343828927658
n= 47 D(0,1,n)=  -0.356335931273
n= 48 D(0,1,n)=  4.58893795765
n= 49 D(0,1,n)=  6.762572449
n= 50 D(0,1,n)=  -4.5155786603
n= 51 D(0,1,n)=  -1.94045279199
n= 52 D(0,1,n)=  -0.441021147292
n= 53 D(0,1,n)=  -1.0377701103
n= 54 D(0,1,n)=  9.42305786876
n= 55 D(0,1,n)=  -0.159760202927
n= 56 D(0,1,n)=  -0.566511113158
n= 57 D(0,1,n)=  3.18726940761
n= 58 D(0,1,n)=  -2.18434719075
n= 59 D(0,1,n)=  7.48483910469
n= 60 D(0,1,n)=  2.31844020672
n= 61 D(0,1,n)=  3.83230834389
n= 62 D(0,1,n)=  -0.180428671859
n= 63 D(0,1,n)=  1.05987600903
n= 64 D(0,1,n)=  0.781306955126
n= 65 D(0,1,n)=  0.473416011394
n= 66 D(0,1,n)=  -6.70135377462
n= 67 D(0,1,n)=  -5.8293385573
n= 68 D(0,1,n)=  -0.646973226743
n= 69 D(0,1,n)=  -2.45818028936
n= 70 D(0,1,n)=  -0.879689790901
n= 71 D(0,1,n)=  -2.89860920179
n= 72 D(0,1,n)=  -0.176065968106
n= 73 D(0,1,n)=  -0.245031733548
n= 74 D(0,1,n)=  -0.484866883167
n= 75 D(0,1,n)=  -0.155307074939
n= 76 D(0,1,n)=  -0.126031849649
n= 77 D(0,1,n)=  0.010176179816
v=  [0.00011455173622432332, 3.8767496325681892e-05, -0.00069800115415481702, -0.00073632200415478608, -4.1585365803977728e-05, -0.00050654948177351758, 0.00025861469586837188, -6.1458481811332903e-05, 0.00013935834798354827, -8.7474420985199564e-05, -0.00073618636084052218, 0.00067174834663923804, -0.00011719781338090393, 0.00041002736129619965, 0.00030993379905965929, 0.00034238182062181031, 0.00023459080192518583, 0.00015519695704960387, 4.8882792784760024e-05, -0.0019340348457531503, -7.847945167769334e-05, -0.00063704570114093864, -0.0016217405720535107, -0.001979786712464749, -0.00088552257986789483, -0.0002844249693089175, -0.0021400706647972199, -0.0008860893752331712, 0.00083173734436393335, 0.0014311374946913544, -0.00020986968142393394, 0.00034187247394912773, 0.0026535325822446996, 0.00041027002673985633, -0.00046322017019539329, 4.3119928136688827e-05, 0.0012956618073903827, 0.00077238963533541639, 0.0017539598236282141, -0.00042083625622105566, 0.00028310612792059494, -0.00023337965209571662, -0.00085219205779326604, 6.8798724492589459e-06, -0.0019536358504401276, -0.00014126199891160009, -0.00030687885670237263, 0.00026154778941829814, -2.7532336162681775e-06, 0.0005313304861937568, -0.0001247532153815624, 0.00019234880422612516, 2.8962221559412748e-05, 0.00022885359895854338, 0.0011121512395341683, -0.0001901135639513912, 0.00043843929934527572, 0.0023217141046852205, 0.0020383535957657971, -0.002431208601009783, -0.00027765624685173099, -0.00064934053741450069, 6.6394906805297506e-05, -0.0015030804494112204, 0.0021091212894986289, -0.0028863612267955221, -0.00070511556506604438, 0.00083267775862549129, -0.00018796961946120758, -0.00021821358939197715, -0.00033676284241177911, -0.00058532018964771362, 0.0013240916713820612, -0.0020338821173284428, -0.0010307772202729044, 0.00091728323821667443, 0.0015315013831741513, 0.00090380909021748885]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999812
Pold_max = 1.9996497
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9996497
den_err = 1.9980726
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999853
Pold_max = 1.9999812
den_err = 1.9999329
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999926
Pold_max = 1.9999996
den_err = 1.9999381
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999920
Pold_max = 1.9999853
den_err = 1.9999441
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999937
Pold_max = 1.9999926
den_err = 1.9999497
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999913
Pold_max = 1.9999920
den_err = 1.9999725
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999777
Pold_max = 1.9999937
den_err = 0.39999435
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998149
Pold_max = 1.6002970
den_err = 0.31999276
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.5609352
Pold_max = 1.5130237
den_err = 0.25596166
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5246707
Pold_max = 1.3872951
den_err = 0.15076890
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5059533
Pold_max = 1.3304889
den_err = 0.12528221
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4943130
Pold_max = 1.3199745
den_err = 0.10349366
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4867747
Pold_max = 1.3571703
den_err = 0.084289936
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4817978
Pold_max = 1.3845988
den_err = 0.068221295
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4784733
Pold_max = 1.4050340
den_err = 0.055052044
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4762338
Pold_max = 1.4203868
den_err = 0.044361432
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4747144
Pold_max = 1.4320041
den_err = 0.035723389
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4736763
Pold_max = 1.4408500
den_err = 0.028760248
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4729609
Pold_max = 1.4476229
den_err = 0.023153859
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4724625
Pold_max = 1.4528336
den_err = 0.018642331
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4721096
Pold_max = 1.4568591
den_err = 0.015012545
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4718542
Pold_max = 1.4599797
den_err = 0.012092117
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4716638
Pold_max = 1.4624057
den_err = 0.0097420736
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4715163
Pold_max = 1.4642954
den_err = 0.0078505774
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4713970
Pold_max = 1.4657691
den_err = 0.0063277183
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4712961
Pold_max = 1.4669185
den_err = 0.0051012523
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4712072
Pold_max = 1.4678142
den_err = 0.0041131427
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4711261
Pold_max = 1.4685106
den_err = 0.0033167684
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4710500
Pold_max = 1.4690499
den_err = 0.0026746758
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4709775
Pold_max = 1.4694652
den_err = 0.0021567712
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4709074
Pold_max = 1.4697821
den_err = 0.0017388692
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4708394
Pold_max = 1.4700212
den_err = 0.0014015276
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4707733
Pold_max = 1.4701984
den_err = 0.0012332102
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4707089
Pold_max = 1.4703266
den_err = 0.0010997209
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4706463
Pold_max = 1.4704160
den_err = 0.00098240799
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4705856
Pold_max = 1.4704745
den_err = 0.00087915165
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4705270
Pold_max = 1.4705089
den_err = 0.00078810731
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4704704
Pold_max = 1.4705242
den_err = 0.00070767729
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4704161
Pold_max = 1.4705248
den_err = 0.00063648200
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4703640
Pold_max = 1.4705139
den_err = 0.00057333226
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4703143
Pold_max = 1.4704944
den_err = 0.00051720396
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4702668
Pold_max = 1.4704683
den_err = 0.00046721515
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4702217
Pold_max = 1.4704375
den_err = 0.00042260594
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4701789
Pold_max = 1.4704034
den_err = 0.00038272089
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4701383
Pold_max = 1.4703670
den_err = 0.00034699388
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4701000
Pold_max = 1.4703294
den_err = 0.00031493504
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4700638
Pold_max = 1.4702912
den_err = 0.00028611963
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4700297
Pold_max = 1.4702529
den_err = 0.00026017861
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4699976
Pold_max = 1.4702151
den_err = 0.00023679055
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4699674
Pold_max = 1.4701780
den_err = 0.00021685985
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4699391
Pold_max = 1.4701419
den_err = 0.00019869317
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4699125
Pold_max = 1.4701070
den_err = 0.00018211160
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4698876
Pold_max = 1.4700734
den_err = 0.00016696785
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4698642
Pold_max = 1.4700412
den_err = 0.00015312953
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4698424
Pold_max = 1.4700105
den_err = 0.00014047754
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4698220
Pold_max = 1.4699812
den_err = 0.00012890455
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4698029
Pold_max = 1.4699535
den_err = 0.00011831377
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4697851
Pold_max = 1.4699272
den_err = 0.00010861776
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4697685
Pold_max = 1.4699023
den_err = 9.9737470e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4697529
Pold_max = 1.4698789
den_err = 9.1601327e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4697385
Pold_max = 1.4698568
den_err = 8.4144471e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4697250
Pold_max = 1.4698360
den_err = 7.7308056e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4697124
Pold_max = 1.4698165
den_err = 7.1038646e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4697007
Pold_max = 1.4697982
den_err = 6.5287666e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4696897
Pold_max = 1.4697810
den_err = 6.0010927e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4696796
Pold_max = 1.4697650
den_err = 5.5168192e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4696701
Pold_max = 1.4697499
den_err = 5.0722799e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4696613
Pold_max = 1.4697358
den_err = 4.6641317e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4696530
Pold_max = 1.4697227
den_err = 4.2893244e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4696454
Pold_max = 1.4697104
den_err = 3.9450732e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4696383
Pold_max = 1.4696989
den_err = 3.6288339e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4696317
Pold_max = 1.4696882
den_err = 3.3382815e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4696255
Pold_max = 1.4696782
den_err = 3.0712899e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4696198
Pold_max = 1.4696689
den_err = 2.8259141e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4696144
Pold_max = 1.4696602
den_err = 2.6003741e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4696095
Pold_max = 1.4696521
den_err = 2.3930402e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4696049
Pold_max = 1.4696446
den_err = 2.2024200e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4696006
Pold_max = 1.4696376
den_err = 2.0271459e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4695966
Pold_max = 1.4696310
den_err = 1.8659650e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4695929
Pold_max = 1.4696249
den_err = 1.7177285e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4695894
Pold_max = 1.4696193
den_err = 1.5813833e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4695862
Pold_max = 1.4696140
den_err = 1.4559634e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4695832
Pold_max = 1.4696091
den_err = 1.3405825e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4695804
Pold_max = 1.4696045
den_err = 1.2449366e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4695779
Pold_max = 1.4696003
den_err = 1.1583175e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4695755
Pold_max = 1.4695963
den_err = 1.0776721e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4695732
Pold_max = 1.4695926
den_err = 1.0025943e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4695711
Pold_max = 1.4695892
den_err = 9.3270487e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7110000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1500000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.01176
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7460000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.33240
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7610000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.368
actual force: n=  0 MOL[i].f[n]=  0.0302717924361
all forces: n= 

s=  0 force(s,n)=  (0.0302717924361-0j)
s=  1 force(s,n)=  (0.0112678916634-0j)
actual force: n=  1 MOL[i].f[n]=  -0.136476102862
all forces: n= 

s=  0 force(s,n)=  (-0.136476102862-0j)
s=  1 force(s,n)=  (-0.0601622912753-0j)
actual force: n=  2 MOL[i].f[n]=  -0.018563580027
all forces: n= 

s=  0 force(s,n)=  (-0.018563580027-0j)
s=  1 force(s,n)=  (0.0208521704968-0j)
actual force: n=  3 MOL[i].f[n]=  0.0566117834925
all forces: n= 

s=  0 force(s,n)=  (0.0566117834925-0j)
s=  1 force(s,n)=  (0.07435493242-0j)
actual force: n=  4 MOL[i].f[n]=  0.0891161350358
all forces: n= 

s=  0 force(s,n)=  (0.0891161350358-0j)
s=  1 force(s,n)=  (0.093661620417-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0364606937578
all forces: n= 

s=  0 force(s,n)=  (-0.0364606937578-0j)
s=  1 force(s,n)=  (-0.0369452830281-0j)
actual force: n=  6 MOL[i].f[n]=  -0.186659461966
all forces: n= 

s=  0 force(s,n)=  (-0.186659461966-0j)
s=  1 force(s,n)=  (-0.207726092724-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0394456344595
all forces: n= 

s=  0 force(s,n)=  (-0.0394456344595-0j)
s=  1 force(s,n)=  (-0.0195037944429-0j)
actual force: n=  8 MOL[i].f[n]=  0.135269360662
all forces: n= 

s=  0 force(s,n)=  (0.135269360662-0j)
s=  1 force(s,n)=  (0.178126069699-0j)
actual force: n=  9 MOL[i].f[n]=  -0.101126776357
all forces: n= 

s=  0 force(s,n)=  (-0.101126776357-0j)
s=  1 force(s,n)=  (-0.102322476302-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0474086448397
all forces: n= 

s=  0 force(s,n)=  (-0.0474086448397-0j)
s=  1 force(s,n)=  (-0.0862053340866-0j)
actual force: n=  11 MOL[i].f[n]=  0.084439606512
all forces: n= 

s=  0 force(s,n)=  (0.084439606512-0j)
s=  1 force(s,n)=  (0.0269410417487-0j)
actual force: n=  12 MOL[i].f[n]=  0.0504643117186
all forces: n= 

s=  0 force(s,n)=  (0.0504643117186-0j)
s=  1 force(s,n)=  (0.00109104799572-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0376867519025
all forces: n= 

s=  0 force(s,n)=  (-0.0376867519025-0j)
s=  1 force(s,n)=  (-0.0400372865901-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0751022264012
all forces: n= 

s=  0 force(s,n)=  (-0.0751022264012-0j)
s=  1 force(s,n)=  (-0.0671476850895-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0495851493289
all forces: n= 

s=  0 force(s,n)=  (-0.0495851493289-0j)
s=  1 force(s,n)=  (0.0113505331663-0j)
actual force: n=  16 MOL[i].f[n]=  0.131706472745
all forces: n= 

s=  0 force(s,n)=  (0.131706472745-0j)
s=  1 force(s,n)=  (0.0528171309329-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0266676055831
all forces: n= 

s=  0 force(s,n)=  (-0.0266676055831-0j)
s=  1 force(s,n)=  (-0.0487241973132-0j)
actual force: n=  18 MOL[i].f[n]=  0.0317425176493
all forces: n= 

s=  0 force(s,n)=  (0.0317425176493-0j)
s=  1 force(s,n)=  (0.0305884013479-0j)
actual force: n=  19 MOL[i].f[n]=  0.00774827010264
all forces: n= 

s=  0 force(s,n)=  (0.00774827010264-0j)
s=  1 force(s,n)=  (0.00987699755578-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0164664882087
all forces: n= 

s=  0 force(s,n)=  (-0.0164664882087-0j)
s=  1 force(s,n)=  (-0.0163081943933-0j)
actual force: n=  21 MOL[i].f[n]=  0.00622594459392
all forces: n= 

s=  0 force(s,n)=  (0.00622594459392-0j)
s=  1 force(s,n)=  (0.00560462671712-0j)
actual force: n=  22 MOL[i].f[n]=  0.0227932518485
all forces: n= 

s=  0 force(s,n)=  (0.0227932518485-0j)
s=  1 force(s,n)=  (0.0232654819708-0j)
actual force: n=  23 MOL[i].f[n]=  0.0208691394677
all forces: n= 

s=  0 force(s,n)=  (0.0208691394677-0j)
s=  1 force(s,n)=  (0.0217254257101-0j)
actual force: n=  24 MOL[i].f[n]=  0.0569623346949
all forces: n= 

s=  0 force(s,n)=  (0.0569623346949-0j)
s=  1 force(s,n)=  (0.0588080178439-0j)
actual force: n=  25 MOL[i].f[n]=  0.0431968037197
all forces: n= 

s=  0 force(s,n)=  (0.0431968037197-0j)
s=  1 force(s,n)=  (0.0402252626128-0j)
actual force: n=  26 MOL[i].f[n]=  -0.057945104825
all forces: n= 

s=  0 force(s,n)=  (-0.057945104825-0j)
s=  1 force(s,n)=  (-0.0559621158349-0j)
actual force: n=  27 MOL[i].f[n]=  0.0338576333513
all forces: n= 

s=  0 force(s,n)=  (0.0338576333513-0j)
s=  1 force(s,n)=  (0.0310036340385-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0155639333567
all forces: n= 

s=  0 force(s,n)=  (-0.0155639333567-0j)
s=  1 force(s,n)=  (-0.0156662293664-0j)
actual force: n=  29 MOL[i].f[n]=  -0.00167930662281
all forces: n= 

s=  0 force(s,n)=  (-0.00167930662281-0j)
s=  1 force(s,n)=  (-0.00291812818237-0j)
actual force: n=  30 MOL[i].f[n]=  -0.031707906692
all forces: n= 

s=  0 force(s,n)=  (-0.031707906692-0j)
s=  1 force(s,n)=  (-0.0354531484161-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00291080833073
all forces: n= 

s=  0 force(s,n)=  (-0.00291080833073-0j)
s=  1 force(s,n)=  (0.00389402530434-0j)
actual force: n=  32 MOL[i].f[n]=  0.0620081917012
all forces: n= 

s=  0 force(s,n)=  (0.0620081917012-0j)
s=  1 force(s,n)=  (0.0526275529735-0j)
actual force: n=  33 MOL[i].f[n]=  0.0806373718499
all forces: n= 

s=  0 force(s,n)=  (0.0806373718499-0j)
s=  1 force(s,n)=  (0.172515877083-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0118179587525
all forces: n= 

s=  0 force(s,n)=  (-0.0118179587525-0j)
s=  1 force(s,n)=  (-0.00175968584121-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0990926642013
all forces: n= 

s=  0 force(s,n)=  (-0.0990926642013-0j)
s=  1 force(s,n)=  (-0.0214564508233-0j)
actual force: n=  36 MOL[i].f[n]=  0.0262565376414
all forces: n= 

s=  0 force(s,n)=  (0.0262565376414-0j)
s=  1 force(s,n)=  (0.01550085966-0j)
actual force: n=  37 MOL[i].f[n]=  0.00462360845044
all forces: n= 

s=  0 force(s,n)=  (0.00462360845044-0j)
s=  1 force(s,n)=  (0.00236242857104-0j)
actual force: n=  38 MOL[i].f[n]=  -0.00886360296401
all forces: n= 

s=  0 force(s,n)=  (-0.00886360296401-0j)
s=  1 force(s,n)=  (-0.00994545335658-0j)
actual force: n=  39 MOL[i].f[n]=  0.0267612439316
all forces: n= 

s=  0 force(s,n)=  (0.0267612439316-0j)
s=  1 force(s,n)=  (-0.0868113105065-0j)
actual force: n=  40 MOL[i].f[n]=  -0.124978159334
all forces: n= 

s=  0 force(s,n)=  (-0.124978159334-0j)
s=  1 force(s,n)=  (-0.144493438111-0j)
actual force: n=  41 MOL[i].f[n]=  0.0319632260475
all forces: n= 

s=  0 force(s,n)=  (0.0319632260475-0j)
s=  1 force(s,n)=  (-0.0386745269938-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0512464386986
all forces: n= 

s=  0 force(s,n)=  (-0.0512464386986-0j)
s=  1 force(s,n)=  (-0.0376858098253-0j)
actual force: n=  43 MOL[i].f[n]=  0.120183351429
all forces: n= 

s=  0 force(s,n)=  (0.120183351429-0j)
s=  1 force(s,n)=  (0.126894777566-0j)
actual force: n=  44 MOL[i].f[n]=  0.0362516364147
all forces: n= 

s=  0 force(s,n)=  (0.0362516364147-0j)
s=  1 force(s,n)=  (0.0344380346769-0j)
actual force: n=  45 MOL[i].f[n]=  0.0786565816362
all forces: n= 

s=  0 force(s,n)=  (0.0786565816362-0j)
s=  1 force(s,n)=  (0.116946990069-0j)
actual force: n=  46 MOL[i].f[n]=  0.0705263156486
all forces: n= 

s=  0 force(s,n)=  (0.0705263156486-0j)
s=  1 force(s,n)=  (0.082554816285-0j)
actual force: n=  47 MOL[i].f[n]=  0.0166657000054
all forces: n= 

s=  0 force(s,n)=  (0.0166657000054-0j)
s=  1 force(s,n)=  (0.00907489343824-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0538811637699
all forces: n= 

s=  0 force(s,n)=  (-0.0538811637699-0j)
s=  1 force(s,n)=  (-0.0622964726818-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0735603230807
all forces: n= 

s=  0 force(s,n)=  (-0.0735603230807-0j)
s=  1 force(s,n)=  (-0.0577837782129-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0154760182666
all forces: n= 

s=  0 force(s,n)=  (-0.0154760182666-0j)
s=  1 force(s,n)=  (-0.00962866209319-0j)
actual force: n=  51 MOL[i].f[n]=  -0.121904312317
all forces: n= 

s=  0 force(s,n)=  (-0.121904312317-0j)
s=  1 force(s,n)=  (-0.13013185977-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0372621012396
all forces: n= 

s=  0 force(s,n)=  (-0.0372621012396-0j)
s=  1 force(s,n)=  (-0.0417991017177-0j)
actual force: n=  53 MOL[i].f[n]=  0.0878377776848
all forces: n= 

s=  0 force(s,n)=  (0.0878377776848-0j)
s=  1 force(s,n)=  (0.0865825369631-0j)
actual force: n=  54 MOL[i].f[n]=  0.0337849410523
all forces: n= 

s=  0 force(s,n)=  (0.0337849410523-0j)
s=  1 force(s,n)=  (0.0431050476259-0j)
actual force: n=  55 MOL[i].f[n]=  0.00931820164339
all forces: n= 

s=  0 force(s,n)=  (0.00931820164339-0j)
s=  1 force(s,n)=  (0.00847238677265-0j)
actual force: n=  56 MOL[i].f[n]=  0.0134601239328
all forces: n= 

s=  0 force(s,n)=  (0.0134601239328-0j)
s=  1 force(s,n)=  (-0.00166298493097-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0415056889604
all forces: n= 

s=  0 force(s,n)=  (-0.0415056889604-0j)
s=  1 force(s,n)=  (-0.036649271187-0j)
actual force: n=  58 MOL[i].f[n]=  0.00304449382066
all forces: n= 

s=  0 force(s,n)=  (0.00304449382066-0j)
s=  1 force(s,n)=  (-0.000170347747736-0j)
actual force: n=  59 MOL[i].f[n]=  0.0236179647328
all forces: n= 

s=  0 force(s,n)=  (0.0236179647328-0j)
s=  1 force(s,n)=  (0.019848324948-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0050399441109
all forces: n= 

s=  0 force(s,n)=  (-0.0050399441109-0j)
s=  1 force(s,n)=  (-0.0107082327939-0j)
actual force: n=  61 MOL[i].f[n]=  0.041128554975
all forces: n= 

s=  0 force(s,n)=  (0.041128554975-0j)
s=  1 force(s,n)=  (0.0290033617999-0j)
actual force: n=  62 MOL[i].f[n]=  -0.111567522282
all forces: n= 

s=  0 force(s,n)=  (-0.111567522282-0j)
s=  1 force(s,n)=  (-0.105628924598-0j)
actual force: n=  63 MOL[i].f[n]=  0.0259438123659
all forces: n= 

s=  0 force(s,n)=  (0.0259438123659-0j)
s=  1 force(s,n)=  (0.0217579857214-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0223202391113
all forces: n= 

s=  0 force(s,n)=  (-0.0223202391113-0j)
s=  1 force(s,n)=  (-0.0137281701014-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0145775870086
all forces: n= 

s=  0 force(s,n)=  (-0.0145775870086-0j)
s=  1 force(s,n)=  (-0.0156326948354-0j)
actual force: n=  66 MOL[i].f[n]=  0.108110827671
all forces: n= 

s=  0 force(s,n)=  (0.108110827671-0j)
s=  1 force(s,n)=  (0.117512687192-0j)
actual force: n=  67 MOL[i].f[n]=  -0.000861083456511
all forces: n= 

s=  0 force(s,n)=  (-0.000861083456511-0j)
s=  1 force(s,n)=  (0.00533266478447-0j)
actual force: n=  68 MOL[i].f[n]=  0.00934056291988
all forces: n= 

s=  0 force(s,n)=  (0.00934056291988-0j)
s=  1 force(s,n)=  (0.0203410989598-0j)
actual force: n=  69 MOL[i].f[n]=  0.0137510316496
all forces: n= 

s=  0 force(s,n)=  (0.0137510316496-0j)
s=  1 force(s,n)=  (0.0152522222915-0j)
actual force: n=  70 MOL[i].f[n]=  0.0186694375712
all forces: n= 

s=  0 force(s,n)=  (0.0186694375712-0j)
s=  1 force(s,n)=  (0.0138456875551-0j)
actual force: n=  71 MOL[i].f[n]=  0.00944167654199
all forces: n= 

s=  0 force(s,n)=  (0.00944167654199-0j)
s=  1 force(s,n)=  (0.00866801190878-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0148419821316
all forces: n= 

s=  0 force(s,n)=  (-0.0148419821316-0j)
s=  1 force(s,n)=  (-0.0154052386023-0j)
actual force: n=  73 MOL[i].f[n]=  0.0105200107582
all forces: n= 

s=  0 force(s,n)=  (0.0105200107582-0j)
s=  1 force(s,n)=  (0.00947997290771-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00694462602749
all forces: n= 

s=  0 force(s,n)=  (-0.00694462602749-0j)
s=  1 force(s,n)=  (-0.00688325686942-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00253984140151
all forces: n= 

s=  0 force(s,n)=  (-0.00253984140151-0j)
s=  1 force(s,n)=  (-0.0014708420256-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0222831670214
all forces: n= 

s=  0 force(s,n)=  (-0.0222831670214-0j)
s=  1 force(s,n)=  (-0.0203771575419-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0417579404479
all forces: n= 

s=  0 force(s,n)=  (-0.0417579404479-0j)
s=  1 force(s,n)=  (-0.041706603181-0j)
half  4.63812093542 -16.1212882852 0.0566117834925 -113.500930653
end  4.63812093542 -15.5551704503 0.0566117834925 0.151902628975
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.63812093542 -15.5551704503 0.0566117834925
n= 0 D(0,1,n)=  -1.74305028914
n= 1 D(0,1,n)=  -0.437021704638
n= 2 D(0,1,n)=  -2.63428056461
n= 3 D(0,1,n)=  2.04652386727
n= 4 D(0,1,n)=  -1.5505017995
n= 5 D(0,1,n)=  -1.45228912265
n= 6 D(0,1,n)=  -2.62271428239
n= 7 D(0,1,n)=  2.47169700998
n= 8 D(0,1,n)=  -3.66268521886
n= 9 D(0,1,n)=  7.63335208366
n= 10 D(0,1,n)=  -16.2116781285
n= 11 D(0,1,n)=  11.8429182884
n= 12 D(0,1,n)=  -16.6694511967
n= 13 D(0,1,n)=  9.01832250086
n= 14 D(0,1,n)=  -6.23477636026
n= 15 D(0,1,n)=  10.6037181721
n= 16 D(0,1,n)=  6.99105567305
n= 17 D(0,1,n)=  2.08613753536
n= 18 D(0,1,n)=  -1.01214791522
n= 19 D(0,1,n)=  -1.70191234852
n= 20 D(0,1,n)=  -0.347053319277
n= 21 D(0,1,n)=  -0.35451037436
n= 22 D(0,1,n)=  1.04426330374
n= 23 D(0,1,n)=  0.594872123687
n= 24 D(0,1,n)=  -0.615328662519
n= 25 D(0,1,n)=  2.2478831174
n= 26 D(0,1,n)=  0.458539252177
n= 27 D(0,1,n)=  -0.884211625397
n= 28 D(0,1,n)=  -0.147634562837
n= 29 D(0,1,n)=  1.20144332309
n= 30 D(0,1,n)=  2.69018966364
n= 31 D(0,1,n)=  -1.54645248163
n= 32 D(0,1,n)=  -1.10908056259
n= 33 D(0,1,n)=  4.04709420644
n= 34 D(0,1,n)=  -4.64709894953
n= 35 D(0,1,n)=  0.831783309016
n= 36 D(0,1,n)=  -0.704151201596
n= 37 D(0,1,n)=  -1.08876345587
n= 38 D(0,1,n)=  0.717181512665
n= 39 D(0,1,n)=  -5.0962016852
n= 40 D(0,1,n)=  4.60480114292
n= 41 D(0,1,n)=  -3.1852598213
n= 42 D(0,1,n)=  0.590050452548
n= 43 D(0,1,n)=  -0.0405701099955
n= 44 D(0,1,n)=  0.138445300318
n= 45 D(0,1,n)=  0.907256896751
n= 46 D(0,1,n)=  6.51731938002
n= 47 D(0,1,n)=  8.34561810166
n= 48 D(0,1,n)=  1.16773448118
n= 49 D(0,1,n)=  -2.36197605358
n= 50 D(0,1,n)=  18.6206535201
n= 51 D(0,1,n)=  -2.71538788989
n= 52 D(0,1,n)=  -1.79218704444
n= 53 D(0,1,n)=  0.407454258747
n= 54 D(0,1,n)=  11.0371434714
n= 55 D(0,1,n)=  2.36731534446
n= 56 D(0,1,n)=  -10.8670389826
n= 57 D(0,1,n)=  -2.36143810557
n= 58 D(0,1,n)=  3.71622903376
n= 59 D(0,1,n)=  -9.21836017968
n= 60 D(0,1,n)=  -0.3487712529
n= 61 D(0,1,n)=  -3.6620761131
n= 62 D(0,1,n)=  -1.64367676062
n= 63 D(0,1,n)=  1.6778441871
n= 64 D(0,1,n)=  -0.163500290417
n= 65 D(0,1,n)=  0.768412212134
n= 66 D(0,1,n)=  -4.77918723365
n= 67 D(0,1,n)=  -2.9997158956
n= 68 D(0,1,n)=  -1.56693831099
n= 69 D(0,1,n)=  -2.463528252
n= 70 D(0,1,n)=  -0.778419836646
n= 71 D(0,1,n)=  -3.5135762085
n= 72 D(0,1,n)=  0.0598979060328
n= 73 D(0,1,n)=  0.426819114736
n= 74 D(0,1,n)=  -0.535379033069
n= 75 D(0,1,n)=  -0.0907254215562
n= 76 D(0,1,n)=  -0.276196846175
n= 77 D(0,1,n)=  -0.0430642922382
v=  [0.0001422043486973907, -8.5900403411414368e-05, -0.00071495857369593507, -0.00068460839275786319, 3.9820251403806249e-05, -0.00053985551864310091, 8.8105408152233959e-05, -9.7491195954962752e-05, 0.00026292391542634142, -0.00017985149324380094, -0.000779493108744311, 0.00074888205853249014, -7.1099781405407615e-05, 0.00037560134744424171, 0.0002413295772607052, 0.00029708688403336448, 0.00035490175010226521, 0.0001308366895058008, 0.00039440212076857545, -0.0018496944317860358, -0.00025771822545678951, -0.00056927589737425775, -0.0013736345727665602, -0.001752624799092405, -0.00026548393575006696, 0.00018577499268435173, -0.0027708068244261556, -0.0005175468780089479, 0.00066232293768122674, 0.0014128581350576251, -0.00055501226693108066, 0.00031018813972475789, 0.0033284957015153869, 0.00047343415454929302, -0.00047247730544131922, -3.4500430302552655e-05, 0.0015814658932936981, 0.00082271790804222609, 0.0016574789403702305, -0.00039987388364792233, 0.00018520938043874177, -0.00020834251052039322, -0.0014100128096414743, 0.0013150833136278844, -0.0015590344772695105, -6.9410952263580789e-05, -0.00024245462811060142, 0.00027677153755987632, -5.1972484325453478e-05, 0.00046413475895560404, -0.00013889021558257067, 8.0991912676651673e-05, -5.0758833095460892e-06, 0.00030909146501626313, 0.0011430130355218977, -0.00018160159296273397, 0.00045073482468426873, 0.00186992203464464, 0.0020714931050695592, -0.0021741255494076694, -0.00028226012426266098, -0.00061177051262314638, -3.5519555800366766e-05, -0.0012206803980656588, 0.0018661640640073945, -0.0030450391906066839, -0.00060635871649049582, 0.00083189117794381698, -0.00017943722194132923, -6.8532733350343722e-05, -0.00013354482439838992, -0.00048254693864505479, 0.001162535749803724, -0.001919371129646199, -0.0011063699172550825, 0.00088963690266355986, 0.0012889476897452326, 0.00044927124665571246]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999840
Pold_max = 1.9999742
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999742
den_err = 1.9997225
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999936
Pold_max = 1.9999840
den_err = 1.9999540
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999958
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999928
Pold_max = 1.9999936
den_err = 1.9999961
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999937
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999928
Pold_max = 1.9999928
den_err = 1.9999937
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999810
Pold_max = 1.9999997
den_err = 0.39999873
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999325
Pold_max = 1.6007733
den_err = 0.31999404
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8834771
Pold_max = 1.4819572
den_err = 0.25598553
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5113801
Pold_max = 1.4085313
den_err = 0.18108725
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4975178
Pold_max = 1.3555531
den_err = 0.12556794
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4884631
Pold_max = 1.3340521
den_err = 0.10083885
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4824175
Pold_max = 1.3667453
den_err = 0.080783934
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4783259
Pold_max = 1.3910888
den_err = 0.064671067
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4755252
Pold_max = 1.4093546
den_err = 0.051761936
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4735865
Pold_max = 1.4231488
den_err = 0.041696791
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4722280
Pold_max = 1.4336241
den_err = 0.033672983
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4712624
Pold_max = 1.4416166
den_err = 0.027185534
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4705639
Pold_max = 1.4477389
den_err = 0.021946185
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4700479
Pold_max = 1.4524436
den_err = 0.017717540
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4696569
Pold_max = 1.4560676
den_err = 0.014305828
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4693519
Pold_max = 1.4588637
den_err = 0.011553675
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4691060
Pold_max = 1.4610223
den_err = 0.0093336476
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4689014
Pold_max = 1.4626883
den_err = 0.0075427467
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4687255
Pold_max = 1.4639718
den_err = 0.0062338316
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4685701
Pold_max = 1.4649577
den_err = 0.0051930508
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4684296
Pold_max = 1.4657113
den_err = 0.0043419097
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4683002
Pold_max = 1.4662830
den_err = 0.0036443722
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4681794
Pold_max = 1.4667123
den_err = 0.0030713543
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4680656
Pold_max = 1.4670299
den_err = 0.0026036911
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4679578
Pold_max = 1.4672598
den_err = 0.0022198390
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4678552
Pold_max = 1.4674210
den_err = 0.0019009680
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4677575
Pold_max = 1.4675283
den_err = 0.0016351309
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4676643
Pold_max = 1.4675937
den_err = 0.0014126669
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4675755
Pold_max = 1.4676265
den_err = 0.0012257572
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4674909
Pold_max = 1.4676340
den_err = 0.0010680669
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4674105
Pold_max = 1.4676223
den_err = 0.00093445750
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4673340
Pold_max = 1.4675960
den_err = 0.00082075454
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4672615
Pold_max = 1.4675589
den_err = 0.00072356159
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4671928
Pold_max = 1.4675139
den_err = 0.00064011009
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4671279
Pold_max = 1.4674635
den_err = 0.00056813866
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4670665
Pold_max = 1.4674093
den_err = 0.00050579598
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4670086
Pold_max = 1.4673530
den_err = 0.00045156265
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4669541
Pold_max = 1.4672957
den_err = 0.00040418821
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4669028
Pold_max = 1.4672383
den_err = 0.00036264046
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4668545
Pold_max = 1.4671815
den_err = 0.00032606459
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4668092
Pold_max = 1.4671257
den_err = 0.00029375025
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4667667
Pold_max = 1.4670715
den_err = 0.00026510490
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4667268
Pold_max = 1.4670190
den_err = 0.00023963240
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4666894
Pold_max = 1.4669686
den_err = 0.00021691558
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4666544
Pold_max = 1.4669202
den_err = 0.00019660220
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4666216
Pold_max = 1.4668740
den_err = 0.00017839353
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4665910
Pold_max = 1.4668301
den_err = 0.00016203511
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4665624
Pold_max = 1.4667884
den_err = 0.00014730919
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4665356
Pold_max = 1.4667489
den_err = 0.00013402863
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4665106
Pold_max = 1.4667116
den_err = 0.00012203185
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4664873
Pold_max = 1.4666764
den_err = 0.00011117874
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4664655
Pold_max = 1.4666433
den_err = 0.00010134727
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4664451
Pold_max = 1.4666121
den_err = 9.2430763e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4664261
Pold_max = 1.4665827
den_err = 8.4335550e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4664084
Pold_max = 1.4665552
den_err = 7.6979100e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4663919
Pold_max = 1.4665294
den_err = 7.0288433e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4663765
Pold_max = 1.4665052
den_err = 6.4198802e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4663622
Pold_max = 1.4664826
den_err = 5.8652588e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4663488
Pold_max = 1.4664614
den_err = 5.3598372e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4663363
Pold_max = 1.4664415
den_err = 4.9014637e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4663247
Pold_max = 1.4664230
den_err = 4.4984532e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4663139
Pold_max = 1.4664057
den_err = 4.1276897e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4663038
Pold_max = 1.4663895
den_err = 3.7867714e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4662944
Pold_max = 1.4663744
den_err = 3.4734393e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4662856
Pold_max = 1.4663602
den_err = 3.1855764e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4662775
Pold_max = 1.4663471
den_err = 2.9212052e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4662699
Pold_max = 1.4663348
den_err = 2.6784832e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4662628
Pold_max = 1.4663233
den_err = 2.4556977e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4662562
Pold_max = 1.4663126
den_err = 2.2512593e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4662500
Pold_max = 1.4663027
den_err = 2.0636959e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4662443
Pold_max = 1.4662934
den_err = 1.8916457e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4662390
Pold_max = 1.4662847
den_err = 1.7338508e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4662340
Pold_max = 1.4662766
den_err = 1.5891500e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4662294
Pold_max = 1.4662691
den_err = 1.4564728e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4662251
Pold_max = 1.4662621
den_err = 1.3348329e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4662210
Pold_max = 1.4662555
den_err = 1.2233224e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4662173
Pold_max = 1.4662494
den_err = 1.1211058e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4662138
Pold_max = 1.4662438
den_err = 1.0274150e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4662106
Pold_max = 1.4662385
den_err = 9.4154395e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1510000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.60317
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7460000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.92470
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7450000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.352
actual force: n=  0 MOL[i].f[n]=  0.0122045257557
all forces: n= 

s=  0 force(s,n)=  (0.0122045257557-0j)
s=  1 force(s,n)=  (-0.00741007114788-0j)
actual force: n=  1 MOL[i].f[n]=  -0.14388778128
all forces: n= 

s=  0 force(s,n)=  (-0.14388778128-0j)
s=  1 force(s,n)=  (-0.0647841775184-0j)
actual force: n=  2 MOL[i].f[n]=  -0.00206947314082
all forces: n= 

s=  0 force(s,n)=  (-0.00206947314082-0j)
s=  1 force(s,n)=  (0.0376968822374-0j)
actual force: n=  3 MOL[i].f[n]=  0.0703771103404
all forces: n= 

s=  0 force(s,n)=  (0.0703771103404-0j)
s=  1 force(s,n)=  (0.0875979490793-0j)
actual force: n=  4 MOL[i].f[n]=  0.0741331379201
all forces: n= 

s=  0 force(s,n)=  (0.0741331379201-0j)
s=  1 force(s,n)=  (0.078283682665-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0621452052279
all forces: n= 

s=  0 force(s,n)=  (-0.0621452052279-0j)
s=  1 force(s,n)=  (-0.0617438725843-0j)
actual force: n=  6 MOL[i].f[n]=  -0.191792056744
all forces: n= 

s=  0 force(s,n)=  (-0.191792056744-0j)
s=  1 force(s,n)=  (-0.211732500027-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0503815722547
all forces: n= 

s=  0 force(s,n)=  (-0.0503815722547-0j)
s=  1 force(s,n)=  (-0.0304568208577-0j)
actual force: n=  8 MOL[i].f[n]=  0.129165134414
all forces: n= 

s=  0 force(s,n)=  (0.129165134414-0j)
s=  1 force(s,n)=  (0.17097160015-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0824095312176
all forces: n= 

s=  0 force(s,n)=  (-0.0824095312176-0j)
s=  1 force(s,n)=  (-0.083875098212-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0362849858285
all forces: n= 

s=  0 force(s,n)=  (-0.0362849858285-0j)
s=  1 force(s,n)=  (-0.0762187160314-0j)
actual force: n=  11 MOL[i].f[n]=  0.0668677826679
all forces: n= 

s=  0 force(s,n)=  (0.0668677826679-0j)
s=  1 force(s,n)=  (0.0123326564827-0j)
actual force: n=  12 MOL[i].f[n]=  0.0485337157799
all forces: n= 

s=  0 force(s,n)=  (0.0485337157799-0j)
s=  1 force(s,n)=  (0.00275242762138-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0320322023607
all forces: n= 

s=  0 force(s,n)=  (-0.0320322023607-0j)
s=  1 force(s,n)=  (-0.0329520623172-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0562372638874
all forces: n= 

s=  0 force(s,n)=  (-0.0562372638874-0j)
s=  1 force(s,n)=  (-0.0498524070243-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0725293830289
all forces: n= 

s=  0 force(s,n)=  (-0.0725293830289-0j)
s=  1 force(s,n)=  (-0.0143818544181-0j)
actual force: n=  16 MOL[i].f[n]=  0.121423270938
all forces: n= 

s=  0 force(s,n)=  (0.121423270938-0j)
s=  1 force(s,n)=  (0.0397282194915-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0026766816253
all forces: n= 

s=  0 force(s,n)=  (-0.0026766816253-0j)
s=  1 force(s,n)=  (-0.0267868710557-0j)
actual force: n=  18 MOL[i].f[n]=  0.0432155298016
all forces: n= 

s=  0 force(s,n)=  (0.0432155298016-0j)
s=  1 force(s,n)=  (0.0423088097277-0j)
actual force: n=  19 MOL[i].f[n]=  0.0253892635591
all forces: n= 

s=  0 force(s,n)=  (0.0253892635591-0j)
s=  1 force(s,n)=  (0.0273503105801-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0163145928631
all forces: n= 

s=  0 force(s,n)=  (-0.0163145928631-0j)
s=  1 force(s,n)=  (-0.0160776563549-0j)
actual force: n=  21 MOL[i].f[n]=  0.00901693516966
all forces: n= 

s=  0 force(s,n)=  (0.00901693516966-0j)
s=  1 force(s,n)=  (0.00846954575157-0j)
actual force: n=  22 MOL[i].f[n]=  0.0469532788105
all forces: n= 

s=  0 force(s,n)=  (0.0469532788105-0j)
s=  1 force(s,n)=  (0.0474736423808-0j)
actual force: n=  23 MOL[i].f[n]=  0.040214562231
all forces: n= 

s=  0 force(s,n)=  (0.040214562231-0j)
s=  1 force(s,n)=  (0.0409792112089-0j)
actual force: n=  24 MOL[i].f[n]=  0.0477878432253
all forces: n= 

s=  0 force(s,n)=  (0.0477878432253-0j)
s=  1 force(s,n)=  (0.0494361436752-0j)
actual force: n=  25 MOL[i].f[n]=  0.0353106807215
all forces: n= 

s=  0 force(s,n)=  (0.0353106807215-0j)
s=  1 force(s,n)=  (0.0329129361758-0j)
actual force: n=  26 MOL[i].f[n]=  -0.049599955232
all forces: n= 

s=  0 force(s,n)=  (-0.049599955232-0j)
s=  1 force(s,n)=  (-0.0480368649648-0j)
actual force: n=  27 MOL[i].f[n]=  0.0302563071233
all forces: n= 

s=  0 force(s,n)=  (0.0302563071233-0j)
s=  1 force(s,n)=  (0.027197137911-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0211635461113
all forces: n= 

s=  0 force(s,n)=  (-0.0211635461113-0j)
s=  1 force(s,n)=  (-0.0212235816207-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0120269294481
all forces: n= 

s=  0 force(s,n)=  (-0.0120269294481-0j)
s=  1 force(s,n)=  (-0.0132721587592-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0107271179948
all forces: n= 

s=  0 force(s,n)=  (-0.0107271179948-0j)
s=  1 force(s,n)=  (-0.0145448768746-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00537330629708
all forces: n= 

s=  0 force(s,n)=  (-0.00537330629708-0j)
s=  1 force(s,n)=  (0.00100069185315-0j)
actual force: n=  32 MOL[i].f[n]=  0.0281385879825
all forces: n= 

s=  0 force(s,n)=  (0.0281385879825-0j)
s=  1 force(s,n)=  (0.019921111613-0j)
actual force: n=  33 MOL[i].f[n]=  0.056097306338
all forces: n= 

s=  0 force(s,n)=  (0.056097306338-0j)
s=  1 force(s,n)=  (0.146739424083-0j)
actual force: n=  34 MOL[i].f[n]=  0.00561713151266
all forces: n= 

s=  0 force(s,n)=  (0.00561713151266-0j)
s=  1 force(s,n)=  (0.0160309548216-0j)
actual force: n=  35 MOL[i].f[n]=  -0.10788100053
all forces: n= 

s=  0 force(s,n)=  (-0.10788100053-0j)
s=  1 force(s,n)=  (-0.0302206370276-0j)
actual force: n=  36 MOL[i].f[n]=  0.0304140113716
all forces: n= 

s=  0 force(s,n)=  (0.0304140113716-0j)
s=  1 force(s,n)=  (0.0195993217199-0j)
actual force: n=  37 MOL[i].f[n]=  -0.00127487028515
all forces: n= 

s=  0 force(s,n)=  (-0.00127487028515-0j)
s=  1 force(s,n)=  (-0.00322549912664-0j)
actual force: n=  38 MOL[i].f[n]=  -0.012969402212
all forces: n= 

s=  0 force(s,n)=  (-0.012969402212-0j)
s=  1 force(s,n)=  (-0.0135235486626-0j)
actual force: n=  39 MOL[i].f[n]=  0.0342747784426
all forces: n= 

s=  0 force(s,n)=  (0.0342747784426-0j)
s=  1 force(s,n)=  (-0.0784258608182-0j)
actual force: n=  40 MOL[i].f[n]=  -0.124550028244
all forces: n= 

s=  0 force(s,n)=  (-0.124550028244-0j)
s=  1 force(s,n)=  (-0.144262370716-0j)
actual force: n=  41 MOL[i].f[n]=  0.0517988125665
all forces: n= 

s=  0 force(s,n)=  (0.0517988125665-0j)
s=  1 force(s,n)=  (-0.0195754983894-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0446433718886
all forces: n= 

s=  0 force(s,n)=  (-0.0446433718886-0j)
s=  1 force(s,n)=  (-0.0317872401353-0j)
actual force: n=  43 MOL[i].f[n]=  0.109413710569
all forces: n= 

s=  0 force(s,n)=  (0.109413710569-0j)
s=  1 force(s,n)=  (0.116000016667-0j)
actual force: n=  44 MOL[i].f[n]=  0.0385865022546
all forces: n= 

s=  0 force(s,n)=  (0.0385865022546-0j)
s=  1 force(s,n)=  (0.0368751632194-0j)
actual force: n=  45 MOL[i].f[n]=  0.0725315033958
all forces: n= 

s=  0 force(s,n)=  (0.0725315033958-0j)
s=  1 force(s,n)=  (0.111539387587-0j)
actual force: n=  46 MOL[i].f[n]=  0.0735113202758
all forces: n= 

s=  0 force(s,n)=  (0.0735113202758-0j)
s=  1 force(s,n)=  (0.0845600270082-0j)
actual force: n=  47 MOL[i].f[n]=  0.011606616525
all forces: n= 

s=  0 force(s,n)=  (0.011606616525-0j)
s=  1 force(s,n)=  (0.00508312639046-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0377389747621
all forces: n= 

s=  0 force(s,n)=  (-0.0377389747621-0j)
s=  1 force(s,n)=  (-0.0453612927844-0j)
actual force: n=  49 MOL[i].f[n]=  -0.074511811938
all forces: n= 

s=  0 force(s,n)=  (-0.074511811938-0j)
s=  1 force(s,n)=  (-0.0576535476303-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0406826658654
all forces: n= 

s=  0 force(s,n)=  (-0.0406826658654-0j)
s=  1 force(s,n)=  (-0.0350920041529-0j)
actual force: n=  51 MOL[i].f[n]=  -0.147027668118
all forces: n= 

s=  0 force(s,n)=  (-0.147027668118-0j)
s=  1 force(s,n)=  (-0.155163916584-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0473621784937
all forces: n= 

s=  0 force(s,n)=  (-0.0473621784937-0j)
s=  1 force(s,n)=  (-0.0518504232767-0j)
actual force: n=  53 MOL[i].f[n]=  0.0720740390492
all forces: n= 

s=  0 force(s,n)=  (0.0720740390492-0j)
s=  1 force(s,n)=  (0.0687249148326-0j)
actual force: n=  54 MOL[i].f[n]=  -0.00161341078945
all forces: n= 

s=  0 force(s,n)=  (-0.00161341078945-0j)
s=  1 force(s,n)=  (0.00822536384704-0j)
actual force: n=  55 MOL[i].f[n]=  0.0113240712395
all forces: n= 

s=  0 force(s,n)=  (0.0113240712395-0j)
s=  1 force(s,n)=  (0.0102806076917-0j)
actual force: n=  56 MOL[i].f[n]=  -0.00919615604683
all forces: n= 

s=  0 force(s,n)=  (-0.00919615604683-0j)
s=  1 force(s,n)=  (-0.0232903573466-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0432036050107
all forces: n= 

s=  0 force(s,n)=  (-0.0432036050107-0j)
s=  1 force(s,n)=  (-0.0380013189422-0j)
actual force: n=  58 MOL[i].f[n]=  0.000873680876465
all forces: n= 

s=  0 force(s,n)=  (0.000873680876465-0j)
s=  1 force(s,n)=  (-0.00269616517183-0j)
actual force: n=  59 MOL[i].f[n]=  0.0473779072441
all forces: n= 

s=  0 force(s,n)=  (0.0473779072441-0j)
s=  1 force(s,n)=  (0.043139059986-0j)
actual force: n=  60 MOL[i].f[n]=  -0.00571618194859
all forces: n= 

s=  0 force(s,n)=  (-0.00571618194859-0j)
s=  1 force(s,n)=  (-0.0128078730052-0j)
actual force: n=  61 MOL[i].f[n]=  0.0450041842622
all forces: n= 

s=  0 force(s,n)=  (0.0450041842622-0j)
s=  1 force(s,n)=  (0.0324336288568-0j)
actual force: n=  62 MOL[i].f[n]=  -0.118332675546
all forces: n= 

s=  0 force(s,n)=  (-0.118332675546-0j)
s=  1 force(s,n)=  (-0.111236718609-0j)
actual force: n=  63 MOL[i].f[n]=  0.0494781255955
all forces: n= 

s=  0 force(s,n)=  (0.0494781255955-0j)
s=  1 force(s,n)=  (0.0448804840436-0j)
actual force: n=  64 MOL[i].f[n]=  -0.014289091212
all forces: n= 

s=  0 force(s,n)=  (-0.014289091212-0j)
s=  1 force(s,n)=  (-0.00517295071308-0j)
actual force: n=  65 MOL[i].f[n]=  -9.96496053209e-05
all forces: n= 

s=  0 force(s,n)=  (-9.96496053209e-05-0j)
s=  1 force(s,n)=  (-0.0014187418147-0j)
actual force: n=  66 MOL[i].f[n]=  0.124688758831
all forces: n= 

s=  0 force(s,n)=  (0.124688758831-0j)
s=  1 force(s,n)=  (0.133967294201-0j)
actual force: n=  67 MOL[i].f[n]=  -0.00760694023987
all forces: n= 

s=  0 force(s,n)=  (-0.00760694023987-0j)
s=  1 force(s,n)=  (-0.000615965757787-0j)
actual force: n=  68 MOL[i].f[n]=  0.0302083541967
all forces: n= 

s=  0 force(s,n)=  (0.0302083541967-0j)
s=  1 force(s,n)=  (0.0409348976129-0j)
actual force: n=  69 MOL[i].f[n]=  0.0299429968179
all forces: n= 

s=  0 force(s,n)=  (0.0299429968179-0j)
s=  1 force(s,n)=  (0.0316618929469-0j)
actual force: n=  70 MOL[i].f[n]=  0.0205566312561
all forces: n= 

s=  0 force(s,n)=  (0.0205566312561-0j)
s=  1 force(s,n)=  (0.0153011920184-0j)
actual force: n=  71 MOL[i].f[n]=  0.0158178150174
all forces: n= 

s=  0 force(s,n)=  (0.0158178150174-0j)
s=  1 force(s,n)=  (0.0149594002687-0j)
actual force: n=  72 MOL[i].f[n]=  -0.015337013642
all forces: n= 

s=  0 force(s,n)=  (-0.015337013642-0j)
s=  1 force(s,n)=  (-0.0159449079069-0j)
actual force: n=  73 MOL[i].f[n]=  0.0114452770859
all forces: n= 

s=  0 force(s,n)=  (0.0114452770859-0j)
s=  1 force(s,n)=  (0.0100817939529-0j)
actual force: n=  74 MOL[i].f[n]=  -0.000734730507548
all forces: n= 

s=  0 force(s,n)=  (-0.000734730507548-0j)
s=  1 force(s,n)=  (-0.000683194005916-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00608113284405
all forces: n= 

s=  0 force(s,n)=  (-0.00608113284405-0j)
s=  1 force(s,n)=  (-0.00493837133976-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0222373244819
all forces: n= 

s=  0 force(s,n)=  (-0.0222373244819-0j)
s=  1 force(s,n)=  (-0.0203254234249-0j)
actual force: n=  77 MOL[i].f[n]=  -0.040889732411
all forces: n= 

s=  0 force(s,n)=  (-0.040889732411-0j)
s=  1 force(s,n)=  (-0.0408074932494-0j)
half  4.62442876757 -14.9890526154 0.0703771103404 -113.502468449
end  4.62442876757 -14.285281512 0.0703771103404 0.152667965113
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.62442876757 -14.285281512 0.0703771103404
n= 0 D(0,1,n)=  -2.1557266545
n= 1 D(0,1,n)=  0.385650601038
n= 2 D(0,1,n)=  -1.20364399032
n= 3 D(0,1,n)=  3.05548734719
n= 4 D(0,1,n)=  -0.0443441349858
n= 5 D(0,1,n)=  -2.84343072743
n= 6 D(0,1,n)=  -3.07644442868
n= 7 D(0,1,n)=  1.1384546941
n= 8 D(0,1,n)=  -4.30926493186
n= 9 D(0,1,n)=  -2.36905504917
n= 10 D(0,1,n)=  -3.80506653978
n= 11 D(0,1,n)=  8.95132168511
n= 12 D(0,1,n)=  -1.70827803435
n= 13 D(0,1,n)=  2.46179034994
n= 14 D(0,1,n)=  -8.34135247712
n= 15 D(0,1,n)=  10.2362762234
n= 16 D(0,1,n)=  -4.97884172394
n= 17 D(0,1,n)=  4.95771745579
n= 18 D(0,1,n)=  -1.24487696985
n= 19 D(0,1,n)=  -2.40611844741
n= 20 D(0,1,n)=  -0.930517479983
n= 21 D(0,1,n)=  -0.418787683628
n= 22 D(0,1,n)=  0.836491871973
n= 23 D(0,1,n)=  0.638560330648
n= 24 D(0,1,n)=  -2.15010513229
n= 25 D(0,1,n)=  2.31454258146
n= 26 D(0,1,n)=  0.865279682324
n= 27 D(0,1,n)=  0.281963020515
n= 28 D(0,1,n)=  2.8811773398
n= 29 D(0,1,n)=  1.63720423811
n= 30 D(0,1,n)=  -0.935847644836
n= 31 D(0,1,n)=  1.87004418811
n= 32 D(0,1,n)=  1.33096232316
n= 33 D(0,1,n)=  0.107916247618
n= 34 D(0,1,n)=  -1.82244488897
n= 35 D(0,1,n)=  -3.13542226094
n= 36 D(0,1,n)=  -0.354166942529
n= 37 D(0,1,n)=  2.17201667414
n= 38 D(0,1,n)=  -2.21726929909
n= 39 D(0,1,n)=  -9.90688560839
n= 40 D(0,1,n)=  0.810500078927
n= 41 D(0,1,n)=  7.30291358696
n= 42 D(0,1,n)=  -0.295254149015
n= 43 D(0,1,n)=  -1.10500276038
n= 44 D(0,1,n)=  0.0636421028712
n= 45 D(0,1,n)=  24.5121682402
n= 46 D(0,1,n)=  -0.254523978572
n= 47 D(0,1,n)=  1.83088071525
n= 48 D(0,1,n)=  -4.11705083521
n= 49 D(0,1,n)=  -15.9572233757
n= 50 D(0,1,n)=  -2.49345111624
n= 51 D(0,1,n)=  -2.59152274868
n= 52 D(0,1,n)=  0.194274586385
n= 53 D(0,1,n)=  1.32306137335
n= 54 D(0,1,n)=  -10.5768442783
n= 55 D(0,1,n)=  17.4408919722
n= 56 D(0,1,n)=  -0.359214814499
n= 57 D(0,1,n)=  -2.09696861792
n= 58 D(0,1,n)=  4.48776038805
n= 59 D(0,1,n)=  -1.56778739164
n= 60 D(0,1,n)=  4.00740902267
n= 61 D(0,1,n)=  -1.91718258735
n= 62 D(0,1,n)=  1.72233991148
n= 63 D(0,1,n)=  -1.33798087802
n= 64 D(0,1,n)=  -0.668885273904
n= 65 D(0,1,n)=  -0.583120805641
n= 66 D(0,1,n)=  5.04262214423
n= 67 D(0,1,n)=  -5.21208902196
n= 68 D(0,1,n)=  2.15147856989
n= 69 D(0,1,n)=  -2.11511417832
n= 70 D(0,1,n)=  0.753168858991
n= 71 D(0,1,n)=  -3.58252259533
n= 72 D(0,1,n)=  0.27771233416
n= 73 D(0,1,n)=  0.162744341665
n= 74 D(0,1,n)=  -0.730223093866
n= 75 D(0,1,n)=  -0.070644746236
n= 76 D(0,1,n)=  0.262214206186
n= 77 D(0,1,n)=  -0.478140990966
v=  [0.00015335291288807345, -0.00021733870736197336, -0.00071684899161246485, -0.00062032045991317574, 0.00010753923232134577, -0.00059662378834027382, -8.7092391309428517e-05, -0.00014351364726126233, 0.00038091340727833002, -0.00025513077628130779, -0.00081263864030886948, 0.00080996429821000057, -2.6765306095666245e-05, 0.00034634063946306295, 0.0001899580812348415, 0.00023083289771769973, 0.00046581922099712779, 0.00012839160007627935, 0.00086480591735670228, -0.0015733306795517447, -0.00043530360871697326, -0.00047112598328383302, -0.00086254513995969058, -0.0013148867258017786, 0.0002546897839095048, 0.0005701340031556432, -0.0033107054987887895, -0.00018820504633722257, 0.00043195638922628531, 0.0012819442413797785, -0.0006717776300854887, 0.00025169935816904036, 0.0036347860253498634, 0.00051737578292844933, -0.00046807734541473632, -0.00011900478788982353, 0.0019125243457616054, 0.00080884086372397582, 0.0015163061705812276, -0.00037302607801481113, 8.7647992682851389e-05, -0.00016776793892578888, -0.0018959587583619352, 0.0025060585275524057, -0.0011390179405993044, -3.1550290396912279e-06, -0.00017530366385025049, 0.00028737392490011163, -8.6446202603964833e-05, 0.00039606986770280851, -0.00017605293053981659, -5.3314608414305134e-05, -4.8340185234615693e-05, 0.00037492950468326835, 0.0011415392204706511, -0.0001712573044880973, 0.00044233433964718132, 0.0013996480401657907, 0.0020810031771011372, -0.0016584140090340179, -0.000287481729973118, -0.00057066018624598929, -0.00014361383619950594, -0.00068210784706209228, 0.0017106263953319311, -0.0030461238829125915, -0.00049245829467091514, 0.00082494240637691265, -0.0001518425588960544, 0.00025739869567661098, 9.021541717081016e-05, -0.00031036901390153309, 0.00099559137867978121, -0.0017947885590075888, -0.0011143675056638467, 0.0008234433840250111, 0.0010468929952804434, 4.1839029176173415e-06]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999828
Pold_max = 1.9999891
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999891
den_err = 1.9997101
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999936
Pold_max = 1.9999828
den_err = 1.9999557
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999927
Pold_max = 1.9999936
den_err = 1.9999962
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999936
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999927
Pold_max = 1.9999927
den_err = 1.9999936
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999806
Pold_max = 1.9999997
den_err = 0.39999872
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999295
Pold_max = 1.6007601
den_err = 0.31999394
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9268221
Pold_max = 1.4743271
den_err = 0.25598493
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5142135
Pold_max = 1.4037045
den_err = 0.18973084
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4912939
Pold_max = 1.3564896
den_err = 0.12619147
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4822921
Pold_max = 1.3322993
den_err = 0.10129008
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4763189
Pold_max = 1.3640982
den_err = 0.081154229
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4722330
Pold_max = 1.3877370
den_err = 0.064990645
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4693794
Pold_max = 1.4054534
den_err = 0.052041792
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4673500
Pold_max = 1.4188093
den_err = 0.041674591
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4658804
Pold_max = 1.4289233
den_err = 0.033509430
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4647957
Pold_max = 1.4366087
den_err = 0.027082741
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4639783
Pold_max = 1.4424630
den_err = 0.021889286
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4633483
Pold_max = 1.4469295
den_err = 0.017694370
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4628508
Pold_max = 1.4503393
den_err = 0.014306800
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4624481
Pold_max = 1.4529411
den_err = 0.011571409
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4621137
Pold_max = 1.4549230
den_err = 0.0093625562
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4618294
Pold_max = 1.4564281
den_err = 0.0075786595
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4615824
Pold_max = 1.4575652
den_err = 0.0061376698
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4613638
Pold_max = 1.4584180
den_err = 0.0049766161
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4611671
Pold_max = 1.4590509
den_err = 0.0041288769
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4609880
Pold_max = 1.4595135
den_err = 0.0034355587
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4608232
Pold_max = 1.4598442
den_err = 0.0028674431
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4606706
Pold_max = 1.4600730
den_err = 0.0024009494
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4605285
Pold_max = 1.4602230
den_err = 0.0020170377
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4603957
Pold_max = 1.4603125
den_err = 0.0017003260
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4602713
Pold_max = 1.4603557
den_err = 0.0014383783
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4601546
Pold_max = 1.4603637
den_err = 0.0012211331
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4600451
Pold_max = 1.4603452
den_err = 0.0010404419
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4599423
Pold_max = 1.4603071
den_err = 0.00088969905
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4598459
Pold_max = 1.4602547
den_err = 0.00076354375
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4597554
Pold_max = 1.4601922
den_err = 0.00065761975
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4596706
Pold_max = 1.4601229
den_err = 0.00056838235
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4595912
Pold_max = 1.4600494
den_err = 0.00049294294
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4595169
Pold_max = 1.4599737
den_err = 0.00042894365
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4594474
Pold_max = 1.4598972
den_err = 0.00037445649
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4593824
Pold_max = 1.4598211
den_err = 0.00032790192
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4593218
Pold_max = 1.4597464
den_err = 0.00028798323
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4592652
Pold_max = 1.4596736
den_err = 0.00025363356
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4592125
Pold_max = 1.4596032
den_err = 0.00022397307
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4591633
Pold_max = 1.4595356
den_err = 0.00019827432
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4591176
Pold_max = 1.4594710
den_err = 0.00017593434
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4590750
Pold_max = 1.4594095
den_err = 0.00015645188
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4590354
Pold_max = 1.4593511
den_err = 0.00013940905
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4589986
Pold_max = 1.4592959
den_err = 0.00012445640
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4589644
Pold_max = 1.4592438
den_err = 0.00011130079
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4589326
Pold_max = 1.4591947
den_err = 9.9695496e-05
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4589032
Pold_max = 1.4591487
den_err = 8.9432194e-05
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4588758
Pold_max = 1.4591055
den_err = 8.0334363e-05
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4588504
Pold_max = 1.4590650
den_err = 7.2251926e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4588268
Pold_max = 1.4590272
den_err = 6.5056843e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4588050
Pold_max = 1.4589918
den_err = 5.8639500e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4587848
Pold_max = 1.4589588
den_err = 5.2905732e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4587660
Pold_max = 1.4589281
den_err = 4.7774372e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4587486
Pold_max = 1.4588994
den_err = 4.3175221e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4587325
Pold_max = 1.4588727
den_err = 3.9076498e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4587175
Pold_max = 1.4588479
den_err = 3.5565539e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4587037
Pold_max = 1.4588248
den_err = 3.2384958e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4586909
Pold_max = 1.4588034
den_err = 2.9775605e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4586790
Pold_max = 1.4587834
den_err = 2.7721591e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4586680
Pold_max = 1.4587649
den_err = 2.5803246e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4586579
Pold_max = 1.4587477
den_err = 2.4012656e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4586484
Pold_max = 1.4587318
den_err = 2.2342177e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4586397
Pold_max = 1.4587170
den_err = 2.0784465e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4586316
Pold_max = 1.4587033
den_err = 1.9332498e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4586241
Pold_max = 1.4586906
den_err = 1.7979583e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4586172
Pold_max = 1.4586788
den_err = 1.6719364e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4586108
Pold_max = 1.4586679
den_err = 1.5545822e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4586048
Pold_max = 1.4586577
den_err = 1.4453269e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4585993
Pold_max = 1.4586483
den_err = 1.3436342e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4585942
Pold_max = 1.4586396
den_err = 1.2489993e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4585895
Pold_max = 1.4586316
den_err = 1.1609480e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4585852
Pold_max = 1.4586241
den_err = 1.0790351e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4585811
Pold_max = 1.4586172
den_err = 1.0028434e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4585774
Pold_max = 1.4586108
den_err = 9.3198198e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.6790000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.1200000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.25818
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7290000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.58002
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7310000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.275
actual force: n=  0 MOL[i].f[n]=  -0.000904197576281
all forces: n= 

s=  0 force(s,n)=  (-0.000904197576281-0j)
s=  1 force(s,n)=  (-0.0211619837768-0j)
actual force: n=  1 MOL[i].f[n]=  -0.138916708653
all forces: n= 

s=  0 force(s,n)=  (-0.138916708653-0j)
s=  1 force(s,n)=  (-0.0592905152707-0j)
actual force: n=  2 MOL[i].f[n]=  0.0162250043267
all forces: n= 

s=  0 force(s,n)=  (0.0162250043267-0j)
s=  1 force(s,n)=  (0.0561137829223-0j)
actual force: n=  3 MOL[i].f[n]=  0.078476978924
all forces: n= 

s=  0 force(s,n)=  (0.078476978924-0j)
s=  1 force(s,n)=  (0.0962663140989-0j)
actual force: n=  4 MOL[i].f[n]=  0.0618861026566
all forces: n= 

s=  0 force(s,n)=  (0.0618861026566-0j)
s=  1 force(s,n)=  (0.0660965447405-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0810747755174
all forces: n= 

s=  0 force(s,n)=  (-0.0810747755174-0j)
s=  1 force(s,n)=  (-0.0804474490749-0j)
actual force: n=  6 MOL[i].f[n]=  -0.18748716467
all forces: n= 

s=  0 force(s,n)=  (-0.18748716467-0j)
s=  1 force(s,n)=  (-0.207731923336-0j)
actual force: n=  7 MOL[i].f[n]=  -0.057628679091
all forces: n= 

s=  0 force(s,n)=  (-0.057628679091-0j)
s=  1 force(s,n)=  (-0.0380670935045-0j)
actual force: n=  8 MOL[i].f[n]=  0.119061877117
all forces: n= 

s=  0 force(s,n)=  (0.119061877117-0j)
s=  1 force(s,n)=  (0.159601850913-0j)
actual force: n=  9 MOL[i].f[n]=  -0.053007238364
all forces: n= 

s=  0 force(s,n)=  (-0.053007238364-0j)
s=  1 force(s,n)=  (-0.0543286472714-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0188276829504
all forces: n= 

s=  0 force(s,n)=  (-0.0188276829504-0j)
s=  1 force(s,n)=  (-0.0595300115654-0j)
actual force: n=  11 MOL[i].f[n]=  0.0445917812963
all forces: n= 

s=  0 force(s,n)=  (0.0445917812963-0j)
s=  1 force(s,n)=  (-0.0062912239964-0j)
actual force: n=  12 MOL[i].f[n]=  0.0442154048659
all forces: n= 

s=  0 force(s,n)=  (0.0442154048659-0j)
s=  1 force(s,n)=  (0.00235908134089-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0264433187118
all forces: n= 

s=  0 force(s,n)=  (-0.0264433187118-0j)
s=  1 force(s,n)=  (-0.0262645260696-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0347007395473
all forces: n= 

s=  0 force(s,n)=  (-0.0347007395473-0j)
s=  1 force(s,n)=  (-0.029762121333-0j)
actual force: n=  15 MOL[i].f[n]=  -0.100966623071
all forces: n= 

s=  0 force(s,n)=  (-0.100966623071-0j)
s=  1 force(s,n)=  (-0.0464471065559-0j)
actual force: n=  16 MOL[i].f[n]=  0.107164556339
all forces: n= 

s=  0 force(s,n)=  (0.107164556339-0j)
s=  1 force(s,n)=  (0.0251166266252-0j)
actual force: n=  17 MOL[i].f[n]=  0.0270518222897
all forces: n= 

s=  0 force(s,n)=  (0.0270518222897-0j)
s=  1 force(s,n)=  (0.00143773357687-0j)
actual force: n=  18 MOL[i].f[n]=  0.0493322863575
all forces: n= 

s=  0 force(s,n)=  (0.0493322863575-0j)
s=  1 force(s,n)=  (0.0486482391857-0j)
actual force: n=  19 MOL[i].f[n]=  0.0352500933426
all forces: n= 

s=  0 force(s,n)=  (0.0352500933426-0j)
s=  1 force(s,n)=  (0.0370795078134-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0156779218782
all forces: n= 

s=  0 force(s,n)=  (-0.0156779218782-0j)
s=  1 force(s,n)=  (-0.0153662954354-0j)
actual force: n=  21 MOL[i].f[n]=  0.01108325041
all forces: n= 

s=  0 force(s,n)=  (0.01108325041-0j)
s=  1 force(s,n)=  (0.0105471758513-0j)
actual force: n=  22 MOL[i].f[n]=  0.0636959169674
all forces: n= 

s=  0 force(s,n)=  (0.0636959169674-0j)
s=  1 force(s,n)=  (0.0642764089326-0j)
actual force: n=  23 MOL[i].f[n]=  0.0533197296011
all forces: n= 

s=  0 force(s,n)=  (0.0533197296011-0j)
s=  1 force(s,n)=  (0.0540120738398-0j)
actual force: n=  24 MOL[i].f[n]=  0.0301349758326
all forces: n= 

s=  0 force(s,n)=  (0.0301349758326-0j)
s=  1 force(s,n)=  (0.0314999953826-0j)
actual force: n=  25 MOL[i].f[n]=  0.0214289695574
all forces: n= 

s=  0 force(s,n)=  (0.0214289695574-0j)
s=  1 force(s,n)=  (0.0197136151633-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0391425858076
all forces: n= 

s=  0 force(s,n)=  (-0.0391425858076-0j)
s=  1 force(s,n)=  (-0.0380775271325-0j)
actual force: n=  27 MOL[i].f[n]=  0.0263578965266
all forces: n= 

s=  0 force(s,n)=  (0.0263578965266-0j)
s=  1 force(s,n)=  (0.0231400088955-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0263563260247
all forces: n= 

s=  0 force(s,n)=  (-0.0263563260247-0j)
s=  1 force(s,n)=  (-0.0263841146961-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0217547617807
all forces: n= 

s=  0 force(s,n)=  (-0.0217547617807-0j)
s=  1 force(s,n)=  (-0.0230067366915-0j)
actual force: n=  30 MOL[i].f[n]=  0.0169464245127
all forces: n= 

s=  0 force(s,n)=  (0.0169464245127-0j)
s=  1 force(s,n)=  (0.0132176267316-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00836657846414
all forces: n= 

s=  0 force(s,n)=  (-0.00836657846414-0j)
s=  1 force(s,n)=  (-0.00259602372839-0j)
actual force: n=  32 MOL[i].f[n]=  -0.01434642775
all forces: n= 

s=  0 force(s,n)=  (-0.01434642775-0j)
s=  1 force(s,n)=  (-0.0213225604315-0j)
actual force: n=  33 MOL[i].f[n]=  0.0303346131371
all forces: n= 

s=  0 force(s,n)=  (0.0303346131371-0j)
s=  1 force(s,n)=  (0.120252428164-0j)
actual force: n=  34 MOL[i].f[n]=  0.0217443770709
all forces: n= 

s=  0 force(s,n)=  (0.0217443770709-0j)
s=  1 force(s,n)=  (0.0323358416225-0j)
actual force: n=  35 MOL[i].f[n]=  -0.112569635153
all forces: n= 

s=  0 force(s,n)=  (-0.112569635153-0j)
s=  1 force(s,n)=  (-0.035511405706-0j)
actual force: n=  36 MOL[i].f[n]=  0.0326629562907
all forces: n= 

s=  0 force(s,n)=  (0.0326629562907-0j)
s=  1 force(s,n)=  (0.0215125766635-0j)
actual force: n=  37 MOL[i].f[n]=  -0.00545359993707
all forces: n= 

s=  0 force(s,n)=  (-0.00545359993707-0j)
s=  1 force(s,n)=  (-0.00694223956609-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0168273131865
all forces: n= 

s=  0 force(s,n)=  (-0.0168273131865-0j)
s=  1 force(s,n)=  (-0.01669187214-0j)
actual force: n=  39 MOL[i].f[n]=  0.0359941305167
all forces: n= 

s=  0 force(s,n)=  (0.0359941305167-0j)
s=  1 force(s,n)=  (-0.075804267934-0j)
actual force: n=  40 MOL[i].f[n]=  -0.110454300563
all forces: n= 

s=  0 force(s,n)=  (-0.110454300563-0j)
s=  1 force(s,n)=  (-0.129979134265-0j)
actual force: n=  41 MOL[i].f[n]=  0.0734866693311
all forces: n= 

s=  0 force(s,n)=  (0.0734866693311-0j)
s=  1 force(s,n)=  (0.00141642626328-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0318332990541
all forces: n= 

s=  0 force(s,n)=  (-0.0318332990541-0j)
s=  1 force(s,n)=  (-0.0197084948382-0j)
actual force: n=  43 MOL[i].f[n]=  0.0844317456153
all forces: n= 

s=  0 force(s,n)=  (0.0844317456153-0j)
s=  1 force(s,n)=  (0.0906358933794-0j)
actual force: n=  44 MOL[i].f[n]=  0.0375051603375
all forces: n= 

s=  0 force(s,n)=  (0.0375051603375-0j)
s=  1 force(s,n)=  (0.0361611544024-0j)
actual force: n=  45 MOL[i].f[n]=  0.0635262312
all forces: n= 

s=  0 force(s,n)=  (0.0635262312-0j)
s=  1 force(s,n)=  (0.104474150127-0j)
actual force: n=  46 MOL[i].f[n]=  0.0764423619129
all forces: n= 

s=  0 force(s,n)=  (0.0764423619129-0j)
s=  1 force(s,n)=  (0.0854482546199-0j)
actual force: n=  47 MOL[i].f[n]=  0.00663947866692
all forces: n= 

s=  0 force(s,n)=  (0.00663947866692-0j)
s=  1 force(s,n)=  (0.00217215630556-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0196663649308
all forces: n= 

s=  0 force(s,n)=  (-0.0196663649308-0j)
s=  1 force(s,n)=  (-0.0267085231987-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0746469965474
all forces: n= 

s=  0 force(s,n)=  (-0.0746469965474-0j)
s=  1 force(s,n)=  (-0.0557985095754-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0591088426199
all forces: n= 

s=  0 force(s,n)=  (-0.0591088426199-0j)
s=  1 force(s,n)=  (-0.054906508546-0j)
actual force: n=  51 MOL[i].f[n]=  -0.162343029887
all forces: n= 

s=  0 force(s,n)=  (-0.162343029887-0j)
s=  1 force(s,n)=  (-0.17000340928-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0549652394152
all forces: n= 

s=  0 force(s,n)=  (-0.0549652394152-0j)
s=  1 force(s,n)=  (-0.0590210429353-0j)
actual force: n=  53 MOL[i].f[n]=  0.0577441272885
all forces: n= 

s=  0 force(s,n)=  (0.0577441272885-0j)
s=  1 force(s,n)=  (0.0512920049743-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0305325045503
all forces: n= 

s=  0 force(s,n)=  (-0.0305325045503-0j)
s=  1 force(s,n)=  (-0.0206196461837-0j)
actual force: n=  55 MOL[i].f[n]=  0.013585737564
all forces: n= 

s=  0 force(s,n)=  (0.013585737564-0j)
s=  1 force(s,n)=  (0.012121001353-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0291012213982
all forces: n= 

s=  0 force(s,n)=  (-0.0291012213982-0j)
s=  1 force(s,n)=  (-0.0406328943254-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0448942863142
all forces: n= 

s=  0 force(s,n)=  (-0.0448942863142-0j)
s=  1 force(s,n)=  (-0.0394171308032-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00165905025384
all forces: n= 

s=  0 force(s,n)=  (-0.00165905025384-0j)
s=  1 force(s,n)=  (-0.00585263908021-0j)
actual force: n=  59 MOL[i].f[n]=  0.0638163550541
all forces: n= 

s=  0 force(s,n)=  (0.0638163550541-0j)
s=  1 force(s,n)=  (0.0590914672766-0j)
actual force: n=  60 MOL[i].f[n]=  -0.00616763609909
all forces: n= 

s=  0 force(s,n)=  (-0.00616763609909-0j)
s=  1 force(s,n)=  (-0.0139079507318-0j)
actual force: n=  61 MOL[i].f[n]=  0.0483746260838
all forces: n= 

s=  0 force(s,n)=  (0.0483746260838-0j)
s=  1 force(s,n)=  (0.0351812424133-0j)
actual force: n=  62 MOL[i].f[n]=  -0.120645087157
all forces: n= 

s=  0 force(s,n)=  (-0.120645087157-0j)
s=  1 force(s,n)=  (-0.111573948342-0j)
actual force: n=  63 MOL[i].f[n]=  0.0658445357893
all forces: n= 

s=  0 force(s,n)=  (0.0658445357893-0j)
s=  1 force(s,n)=  (0.0608768103436-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00808287441353
all forces: n= 

s=  0 force(s,n)=  (-0.00808287441353-0j)
s=  1 force(s,n)=  (0.00154108087222-0j)
actual force: n=  65 MOL[i].f[n]=  0.0103502011201
all forces: n= 

s=  0 force(s,n)=  (0.0103502011201-0j)
s=  1 force(s,n)=  (0.0086553665742-0j)
actual force: n=  66 MOL[i].f[n]=  0.139470892233
all forces: n= 

s=  0 force(s,n)=  (0.139470892233-0j)
s=  1 force(s,n)=  (0.147162115346-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0146496769067
all forces: n= 

s=  0 force(s,n)=  (-0.0146496769067-0j)
s=  1 force(s,n)=  (-0.00665705674626-0j)
actual force: n=  68 MOL[i].f[n]=  0.0461726044658
all forces: n= 

s=  0 force(s,n)=  (0.0461726044658-0j)
s=  1 force(s,n)=  (0.0554371109538-0j)
actual force: n=  69 MOL[i].f[n]=  0.0404435258269
all forces: n= 

s=  0 force(s,n)=  (0.0404435258269-0j)
s=  1 force(s,n)=  (0.0423628004717-0j)
actual force: n=  70 MOL[i].f[n]=  0.0215988745637
all forces: n= 

s=  0 force(s,n)=  (0.0215988745637-0j)
s=  1 force(s,n)=  (0.0159111648799-0j)
actual force: n=  71 MOL[i].f[n]=  0.0202117026248
all forces: n= 

s=  0 force(s,n)=  (0.0202117026248-0j)
s=  1 force(s,n)=  (0.019264748565-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0157254582697
all forces: n= 

s=  0 force(s,n)=  (-0.0157254582697-0j)
s=  1 force(s,n)=  (-0.0163692318564-0j)
actual force: n=  73 MOL[i].f[n]=  0.0122151625089
all forces: n= 

s=  0 force(s,n)=  (0.0122151625089-0j)
s=  1 force(s,n)=  (0.0103476598553-0j)
actual force: n=  74 MOL[i].f[n]=  0.00482290358478
all forces: n= 

s=  0 force(s,n)=  (0.00482290358478-0j)
s=  1 force(s,n)=  (0.00487135522583-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0112962996365
all forces: n= 

s=  0 force(s,n)=  (-0.0112962996365-0j)
s=  1 force(s,n)=  (-0.0101110068357-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0213674922503
all forces: n= 

s=  0 force(s,n)=  (-0.0213674922503-0j)
s=  1 force(s,n)=  (-0.0194219352675-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0360501053082
all forces: n= 

s=  0 force(s,n)=  (-0.0360501053082-0j)
s=  1 force(s,n)=  (-0.0359366886386-0j)
half  4.61202235837 -13.5815104086 0.078476978924 -113.505377946
end  4.61202235837 -12.7967406193 0.078476978924 0.15552742908
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.61202235837 -12.7967406193 0.078476978924
n= 0 D(0,1,n)=  -1.39499570042
n= 1 D(0,1,n)=  -9.49155488981
n= 2 D(0,1,n)=  -5.66814483479
n= 3 D(0,1,n)=  1.35978176481
n= 4 D(0,1,n)=  -1.59008676163
n= 5 D(0,1,n)=  -2.0168405884
n= 6 D(0,1,n)=  0.109391335159
n= 7 D(0,1,n)=  4.38499420793
n= 8 D(0,1,n)=  -6.18000666502
n= 9 D(0,1,n)=  21.6968218614
n= 10 D(0,1,n)=  7.17616116813
n= 11 D(0,1,n)=  -0.282789379146
n= 12 D(0,1,n)=  -26.4331302449
n= 13 D(0,1,n)=  -16.718774988
n= 14 D(0,1,n)=  1.94447996114
n= 15 D(0,1,n)=  2.20336763037
n= 16 D(0,1,n)=  16.2009907617
n= 17 D(0,1,n)=  6.06562496839
n= 18 D(0,1,n)=  2.56494267495
n= 19 D(0,1,n)=  4.96870617606
n= 20 D(0,1,n)=  1.27074151138
n= 21 D(0,1,n)=  0.102325304293
n= 22 D(0,1,n)=  -0.891822145943
n= 23 D(0,1,n)=  -0.324833979706
n= 24 D(0,1,n)=  1.15205745184
n= 25 D(0,1,n)=  -1.65282838603
n= 26 D(0,1,n)=  0.553326986507
n= 27 D(0,1,n)=  3.03447063885
n= 28 D(0,1,n)=  1.15923961783
n= 29 D(0,1,n)=  1.62447158243
n= 30 D(0,1,n)=  -2.70167240761
n= 31 D(0,1,n)=  -1.27424764765
n= 32 D(0,1,n)=  4.72522301039
n= 33 D(0,1,n)=  3.89536790655
n= 34 D(0,1,n)=  -0.627800384823
n= 35 D(0,1,n)=  -9.63759307898
n= 36 D(0,1,n)=  -1.2272775982
n= 37 D(0,1,n)=  0.706026700087
n= 38 D(0,1,n)=  3.2529008618
n= 39 D(0,1,n)=  0.903133389975
n= 40 D(0,1,n)=  -1.56510163091
n= 41 D(0,1,n)=  0.368212135981
n= 42 D(0,1,n)=  0.862942184674
n= 43 D(0,1,n)=  0.650014474997
n= 44 D(0,1,n)=  -0.689389531389
n= 45 D(0,1,n)=  5.797280464
n= 46 D(0,1,n)=  -0.356362762887
n= 47 D(0,1,n)=  1.08389222274
n= 48 D(0,1,n)=  -5.99335161741
n= 49 D(0,1,n)=  3.45205780871
n= 50 D(0,1,n)=  0.126443747626
n= 51 D(0,1,n)=  -1.42312475011
n= 52 D(0,1,n)=  0.247819637921
n= 53 D(0,1,n)=  0.983564275845
n= 54 D(0,1,n)=  -0.374287358405
n= 55 D(0,1,n)=  -19.3134977384
n= 56 D(0,1,n)=  5.16909189887
n= 57 D(0,1,n)=  -10.2536287191
n= 58 D(0,1,n)=  5.32806283642
n= 59 D(0,1,n)=  -1.68536673535
n= 60 D(0,1,n)=  6.85520951514
n= 61 D(0,1,n)=  2.96037047567
n= 62 D(0,1,n)=  1.89801129125
n= 63 D(0,1,n)=  -0.968609457545
n= 64 D(0,1,n)=  -0.561434493124
n= 65 D(0,1,n)=  0.0927483330972
n= 66 D(0,1,n)=  4.49326989501
n= 67 D(0,1,n)=  7.20110385734
n= 68 D(0,1,n)=  1.14093452537
n= 69 D(0,1,n)=  -4.29182572409
n= 70 D(0,1,n)=  0.0701661132566
n= 71 D(0,1,n)=  -2.65344704535
n= 72 D(0,1,n)=  0.238342286125
n= 73 D(0,1,n)=  0.0796388581099
n= 74 D(0,1,n)=  -0.900923266327
n= 75 D(0,1,n)=  -0.206800725386
n= 76 D(0,1,n)=  -0.541840864946
n= 77 D(0,1,n)=  -0.260332208324
v=  [0.00015252694841210777, -0.00034423604647817611, -0.00070202780922068398, -0.00054863347636817665, 0.00016407081755354829, -0.00067068380158387592, -0.00025835776712886712, -0.00019615617028342309, 0.00048967379717553808, -0.00030355171547226357, -0.00082983731202590624, 0.00085069790360438292, 1.3624487758733214e-05, 0.00032218525301263136, 0.0001582597235886005, 0.00013860212194234268, 0.00056371167165190287, 0.00015310284107881042, 0.0014017909989582735, -0.0011896311665619695, -0.00060595878772273651, -0.00035048409608898397, -0.00016921102358518042, -0.0007344980703211482, 0.00058271091674790823, 0.00080338970273983025, -0.0037367750403796032, 9.8702337492257669e-05, 0.00014506610040931325, 0.0010451422726775103, -0.00048731471904470396, 0.00016062861827403273, 0.0034786242448030303, 0.00054113721435020351, -0.00045104473905695507, -0.00020718180382110396, 0.0022680627070286053, 0.0007494780807788113, 0.0013331397939191367, -0.00034483148525724176, 1.1279412747684023e-06, -0.00011020503394227191, -0.0022424662477234761, 0.0034251034605280997, -0.00073077187962567738, 5.4874777320758484e-05, -0.00010547525791860622, 0.000293438941730132, -0.00010441099174994866, 0.00032788148830095493, -0.00023004755018947071, -0.00020161137355162377, -9.8549715055104356e-05, 0.00042767748707902854, 0.0011136484532507777, -0.00015884703387689683, 0.00041575101791239836, 0.00091097087192868994, 0.0020629443093348331, -0.00096376891640933225, -0.00029311572905934289, -0.00052647103585292754, -0.00025382045343205301, 3.4614122148533717e-05, 0.001622643792112027, -0.002933461283964925, -0.00036505472111852212, 0.00081156025072125118, -0.00010966490652011428, 0.00069762905230359446, 0.00032532054357871154, -9.0363342471556907e-05, 0.00082441876302226011, -0.0016618257364636399, -0.0010618698927160027, 0.00070048244241912715, 0.000814306480102946, -0.00038822379131271174]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999811
Pold_max = 1.9999908
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999994
Pold_max = 1.9999908
den_err = 1.9997088
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999935
Pold_max = 1.9999811
den_err = 1.9999572
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999994
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999926
Pold_max = 1.9999935
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999936
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999926
Pold_max = 1.9999926
den_err = 1.9999936
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999800
Pold_max = 1.9999997
den_err = 0.39999872
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999245
Pold_max = 1.6007445
den_err = 0.31999379
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8161340
Pold_max = 1.4670776
den_err = 0.25598392
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5083702
Pold_max = 1.3912799
den_err = 0.16770610
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4867663
Pold_max = 1.3495530
den_err = 0.12645764
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4724814
Pold_max = 1.3274009
den_err = 0.10172670
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4659412
Pold_max = 1.3582842
den_err = 0.081594321
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4615184
Pold_max = 1.3810994
den_err = 0.065384567
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4584311
Pold_max = 1.3980677
den_err = 0.052378365
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4562481
Pold_max = 1.4107579
den_err = 0.041955839
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4546833
Pold_max = 1.4202925
den_err = 0.033681806
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4535444
Pold_max = 1.4274836
den_err = 0.027114098
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4527010
Pold_max = 1.4329236
den_err = 0.021810012
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4520641
Pold_max = 1.4370477
den_err = 0.017577270
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4515724
Pold_max = 1.4401784
den_err = 0.014199290
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4511835
Pold_max = 1.4425555
den_err = 0.011473789
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4508680
Pold_max = 1.4443589
den_err = 0.0092746958
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4506054
Pold_max = 1.4457238
den_err = 0.0076068205
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4503813
Pold_max = 1.4467527
den_err = 0.0063198854
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4501859
Pold_max = 1.4475232
den_err = 0.0052688929
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4500121
Pold_max = 1.4480948
den_err = 0.0044089517
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4498551
Pold_max = 1.4485130
den_err = 0.0037038119
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4497114
Pold_max = 1.4488129
den_err = 0.0031297274
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4495786
Pold_max = 1.4490213
den_err = 0.0026576330
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4494551
Pold_max = 1.4491593
den_err = 0.0022666617
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4493395
Pold_max = 1.4492432
den_err = 0.0019417907
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4492311
Pold_max = 1.4492856
den_err = 0.0016708784
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4491292
Pold_max = 1.4492964
den_err = 0.0014441053
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4490333
Pold_max = 1.4492833
den_err = 0.0012535223
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4489429
Pold_max = 1.4492525
den_err = 0.0010926878
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4488578
Pold_max = 1.4492086
den_err = 0.00095637561
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4487777
Pold_max = 1.4491555
den_err = 0.00084033929
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4487023
Pold_max = 1.4490960
den_err = 0.00074112309
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4486314
Pold_max = 1.4490323
den_err = 0.00065590955
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4485648
Pold_max = 1.4489663
den_err = 0.00058239689
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4485023
Pold_max = 1.4488993
den_err = 0.00051870033
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4484437
Pold_max = 1.4488324
den_err = 0.00046327271
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4483887
Pold_max = 1.4487664
den_err = 0.00041484047
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4483372
Pold_max = 1.4487019
den_err = 0.00037235213
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4482890
Pold_max = 1.4486392
den_err = 0.00033493677
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4482440
Pold_max = 1.4485788
den_err = 0.00030187049
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4482019
Pold_max = 1.4485209
den_err = 0.00027254938
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4481625
Pold_max = 1.4484655
den_err = 0.00024646765
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4481258
Pold_max = 1.4484128
den_err = 0.00022319999
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4480915
Pold_max = 1.4483627
den_err = 0.00020238719
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4480596
Pold_max = 1.4483153
den_err = 0.00018372460
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4480298
Pold_max = 1.4482706
den_err = 0.00016695265
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4480020
Pold_max = 1.4482284
den_err = 0.00015184921
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4479762
Pold_max = 1.4481887
den_err = 0.00013822333
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4479521
Pold_max = 1.4481513
den_err = 0.00012591014
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4479296
Pold_max = 1.4481163
den_err = 0.00011476664
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4479088
Pold_max = 1.4480834
den_err = 0.00010466830
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4478893
Pold_max = 1.4480527
den_err = 9.5506206e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4478713
Pold_max = 1.4480239
den_err = 8.7184736e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4478544
Pold_max = 1.4479970
den_err = 7.9619622e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4478388
Pold_max = 1.4479718
den_err = 7.3206515e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4478243
Pold_max = 1.4479484
den_err = 6.7293320e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4478107
Pold_max = 1.4479265
den_err = 6.1836983e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4477982
Pold_max = 1.4479060
den_err = 5.6806416e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4477865
Pold_max = 1.4478870
den_err = 5.2171765e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4477756
Pold_max = 1.4478692
den_err = 4.7904570e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4477655
Pold_max = 1.4478527
den_err = 4.3977864e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4477562
Pold_max = 1.4478373
den_err = 4.0366214e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4477474
Pold_max = 1.4478229
den_err = 3.7045737e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4477393
Pold_max = 1.4478096
den_err = 3.3994078e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4477318
Pold_max = 1.4477971
den_err = 3.1190371e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4477248
Pold_max = 1.4477856
den_err = 2.8615190e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4477183
Pold_max = 1.4477748
den_err = 2.6250488e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4477122
Pold_max = 1.4477648
den_err = 2.4079524e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4477066
Pold_max = 1.4477555
den_err = 2.2086797e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4477014
Pold_max = 1.4477469
den_err = 2.0257970e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4476966
Pold_max = 1.4477388
den_err = 1.8579799e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4476921
Pold_max = 1.4477313
den_err = 1.7040062e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4476879
Pold_max = 1.4477244
den_err = 1.5627490e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4476840
Pold_max = 1.4477179
den_err = 1.4331700e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4476804
Pold_max = 1.4477119
den_err = 1.3143130e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4476770
Pold_max = 1.4477063
den_err = 1.2052983e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4476739
Pold_max = 1.4477011
den_err = 1.1053165e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4476710
Pold_max = 1.4476963
den_err = 1.0136236e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4476683
Pold_max = 1.4476918
den_err = 9.2953595e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.6310000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.0730000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.92509
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7460000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -514.24412
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7610000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.211
actual force: n=  0 MOL[i].f[n]=  -0.00647312226446
all forces: n= 

s=  0 force(s,n)=  (-0.00647312226446-0j)
s=  1 force(s,n)=  (-0.0265346102365-0j)
actual force: n=  1 MOL[i].f[n]=  -0.11876172814
all forces: n= 

s=  0 force(s,n)=  (-0.11876172814-0j)
s=  1 force(s,n)=  (-0.0450635221782-0j)
actual force: n=  2 MOL[i].f[n]=  0.0361674050217
all forces: n= 

s=  0 force(s,n)=  (0.0361674050217-0j)
s=  1 force(s,n)=  (0.0740447827195-0j)
actual force: n=  3 MOL[i].f[n]=  0.0810448853491
all forces: n= 

s=  0 force(s,n)=  (0.0810448853491-0j)
s=  1 force(s,n)=  (0.0998602862434-0j)
actual force: n=  4 MOL[i].f[n]=  0.0569276139058
all forces: n= 

s=  0 force(s,n)=  (0.0569276139058-0j)
s=  1 force(s,n)=  (0.061670485698-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0887014572108
all forces: n= 

s=  0 force(s,n)=  (-0.0887014572108-0j)
s=  1 force(s,n)=  (-0.0885769014224-0j)
actual force: n=  6 MOL[i].f[n]=  -0.173393187184
all forces: n= 

s=  0 force(s,n)=  (-0.173393187184-0j)
s=  1 force(s,n)=  (-0.19511431016-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0606993022227
all forces: n= 

s=  0 force(s,n)=  (-0.0606993022227-0j)
s=  1 force(s,n)=  (-0.0434582265859-0j)
actual force: n=  8 MOL[i].f[n]=  0.104808585532
all forces: n= 

s=  0 force(s,n)=  (0.104808585532-0j)
s=  1 force(s,n)=  (0.141650703776-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0148551407582
all forces: n= 

s=  0 force(s,n)=  (-0.0148551407582-0j)
s=  1 force(s,n)=  (-0.0153803778681-0j)
actual force: n=  10 MOL[i].f[n]=  0.00395088067957
all forces: n= 

s=  0 force(s,n)=  (0.00395088067957-0j)
s=  1 force(s,n)=  (-0.0349280813361-0j)
actual force: n=  11 MOL[i].f[n]=  0.0199835539778
all forces: n= 

s=  0 force(s,n)=  (0.0199835539778-0j)
s=  1 force(s,n)=  (-0.0246556817396-0j)
actual force: n=  12 MOL[i].f[n]=  0.037307177058
all forces: n= 

s=  0 force(s,n)=  (0.037307177058-0j)
s=  1 force(s,n)=  (0.000864646802152-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0222571261243
all forces: n= 

s=  0 force(s,n)=  (-0.0222571261243-0j)
s=  1 force(s,n)=  (-0.0216169885334-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0132925834033
all forces: n= 

s=  0 force(s,n)=  (-0.0132925834033-0j)
s=  1 force(s,n)=  (-0.00955037629381-0j)
actual force: n=  15 MOL[i].f[n]=  -0.130385456882
all forces: n= 

s=  0 force(s,n)=  (-0.130385456882-0j)
s=  1 force(s,n)=  (-0.0821801628552-0j)
actual force: n=  16 MOL[i].f[n]=  0.0887354932924
all forces: n= 

s=  0 force(s,n)=  (0.0887354932924-0j)
s=  1 force(s,n)=  (0.0130420562908-0j)
actual force: n=  17 MOL[i].f[n]=  0.0554447867156
all forces: n= 

s=  0 force(s,n)=  (0.0554447867156-0j)
s=  1 force(s,n)=  (0.0304721849471-0j)
actual force: n=  18 MOL[i].f[n]=  0.0478485868534
all forces: n= 

s=  0 force(s,n)=  (0.0478485868534-0j)
s=  1 force(s,n)=  (0.0473161591008-0j)
actual force: n=  19 MOL[i].f[n]=  0.0349047158715
all forces: n= 

s=  0 force(s,n)=  (0.0349047158715-0j)
s=  1 force(s,n)=  (0.0365895405042-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0146691907483
all forces: n= 

s=  0 force(s,n)=  (-0.0146691907483-0j)
s=  1 force(s,n)=  (-0.0143089392828-0j)
actual force: n=  21 MOL[i].f[n]=  0.0117176336831
all forces: n= 

s=  0 force(s,n)=  (0.0117176336831-0j)
s=  1 force(s,n)=  (0.0111347404681-0j)
actual force: n=  22 MOL[i].f[n]=  0.0679508376536
all forces: n= 

s=  0 force(s,n)=  (0.0679508376536-0j)
s=  1 force(s,n)=  (0.0685865828666-0j)
actual force: n=  23 MOL[i].f[n]=  0.056120958434
all forces: n= 

s=  0 force(s,n)=  (0.056120958434-0j)
s=  1 force(s,n)=  (0.0567318285265-0j)
actual force: n=  24 MOL[i].f[n]=  0.00504666098928
all forces: n= 

s=  0 force(s,n)=  (0.00504666098928-0j)
s=  1 force(s,n)=  (0.00597844183376-0j)
actual force: n=  25 MOL[i].f[n]=  0.00261595257192
all forces: n= 

s=  0 force(s,n)=  (0.00261595257192-0j)
s=  1 force(s,n)=  (0.00169130021107-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0280089665502
all forces: n= 

s=  0 force(s,n)=  (-0.0280089665502-0j)
s=  1 force(s,n)=  (-0.0275261312505-0j)
actual force: n=  27 MOL[i].f[n]=  0.0230958289758
all forces: n= 

s=  0 force(s,n)=  (0.0230958289758-0j)
s=  1 force(s,n)=  (0.0199213601563-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0300718897178
all forces: n= 

s=  0 force(s,n)=  (-0.0300718897178-0j)
s=  1 force(s,n)=  (-0.0300544531573-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0292057979987
all forces: n= 

s=  0 force(s,n)=  (-0.0292057979987-0j)
s=  1 force(s,n)=  (-0.0304174929759-0j)
actual force: n=  30 MOL[i].f[n]=  0.0470038483684
all forces: n= 

s=  0 force(s,n)=  (0.0470038483684-0j)
s=  1 force(s,n)=  (0.0437152229865-0j)
actual force: n=  31 MOL[i].f[n]=  -0.0118239334392
all forces: n= 

s=  0 force(s,n)=  (-0.0118239334392-0j)
s=  1 force(s,n)=  (-0.00702103020592-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0583491811498
all forces: n= 

s=  0 force(s,n)=  (-0.0583491811498-0j)
s=  1 force(s,n)=  (-0.0638690415952-0j)
actual force: n=  33 MOL[i].f[n]=  0.00440288397802
all forces: n= 

s=  0 force(s,n)=  (0.00440288397802-0j)
s=  1 force(s,n)=  (0.093552715259-0j)
actual force: n=  34 MOL[i].f[n]=  0.0356940184339
all forces: n= 

s=  0 force(s,n)=  (0.0356940184339-0j)
s=  1 force(s,n)=  (0.0464735751568-0j)
actual force: n=  35 MOL[i].f[n]=  -0.111983308877
all forces: n= 

s=  0 force(s,n)=  (-0.111983308877-0j)
s=  1 force(s,n)=  (-0.0358917927862-0j)
actual force: n=  36 MOL[i].f[n]=  0.0325083780519
all forces: n= 

s=  0 force(s,n)=  (0.0325083780519-0j)
s=  1 force(s,n)=  (0.0209427589658-0j)
actual force: n=  37 MOL[i].f[n]=  -0.00735901836791
all forces: n= 

s=  0 force(s,n)=  (-0.00735901836791-0j)
s=  1 force(s,n)=  (-0.00852721138696-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0202042760149
all forces: n= 

s=  0 force(s,n)=  (-0.0202042760149-0j)
s=  1 force(s,n)=  (-0.0192766550396-0j)
actual force: n=  39 MOL[i].f[n]=  0.0302479962291
all forces: n= 

s=  0 force(s,n)=  (0.0302479962291-0j)
s=  1 force(s,n)=  (-0.0809352483106-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0793596879082
all forces: n= 

s=  0 force(s,n)=  (-0.0793596879082-0j)
s=  1 force(s,n)=  (-0.0980314041289-0j)
actual force: n=  41 MOL[i].f[n]=  0.0970173972973
all forces: n= 

s=  0 force(s,n)=  (0.0970173972973-0j)
s=  1 force(s,n)=  (0.0249432736594-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0118928845827
all forces: n= 

s=  0 force(s,n)=  (-0.0118928845827-0j)
s=  1 force(s,n)=  (-0.00037694198959-0j)
actual force: n=  43 MOL[i].f[n]=  0.0421702589833
all forces: n= 

s=  0 force(s,n)=  (0.0421702589833-0j)
s=  1 force(s,n)=  (0.0474307938802-0j)
actual force: n=  44 MOL[i].f[n]=  0.0316729818285
all forces: n= 

s=  0 force(s,n)=  (0.0316729818285-0j)
s=  1 force(s,n)=  (0.0307885928004-0j)
actual force: n=  45 MOL[i].f[n]=  0.0525460996154
all forces: n= 

s=  0 force(s,n)=  (0.0525460996154-0j)
s=  1 force(s,n)=  (0.0991874133157-0j)
actual force: n=  46 MOL[i].f[n]=  0.0791508529681
all forces: n= 

s=  0 force(s,n)=  (0.0791508529681-0j)
s=  1 force(s,n)=  (0.0837655102139-0j)
actual force: n=  47 MOL[i].f[n]=  0.00195333014938
all forces: n= 

s=  0 force(s,n)=  (0.00195333014938-0j)
s=  1 force(s,n)=  (0.00158982592588-0j)
actual force: n=  48 MOL[i].f[n]=  -0.00127060532725
all forces: n= 

s=  0 force(s,n)=  (-0.00127060532725-0j)
s=  1 force(s,n)=  (-0.00930370312561-0j)
actual force: n=  49 MOL[i].f[n]=  -0.074247116769
all forces: n= 

s=  0 force(s,n)=  (-0.074247116769-0j)
s=  1 force(s,n)=  (-0.0506927160429-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0697293029645
all forces: n= 

s=  0 force(s,n)=  (-0.0697293029645-0j)
s=  1 force(s,n)=  (-0.0696702245544-0j)
actual force: n=  51 MOL[i].f[n]=  -0.16268307514
all forces: n= 

s=  0 force(s,n)=  (-0.16268307514-0j)
s=  1 force(s,n)=  (-0.168676693158-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0570364034103
all forces: n= 

s=  0 force(s,n)=  (-0.0570364034103-0j)
s=  1 force(s,n)=  (-0.059682825205-0j)
actual force: n=  53 MOL[i].f[n]=  0.0465940233511
all forces: n= 

s=  0 force(s,n)=  (0.0465940233511-0j)
s=  1 force(s,n)=  (0.0346480500304-0j)
actual force: n=  54 MOL[i].f[n]=  -0.051518910388
all forces: n= 

s=  0 force(s,n)=  (-0.051518910388-0j)
s=  1 force(s,n)=  (-0.0425963308197-0j)
actual force: n=  55 MOL[i].f[n]=  0.0162305589013
all forces: n= 

s=  0 force(s,n)=  (0.0162305589013-0j)
s=  1 force(s,n)=  (0.0136351884069-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0453038568266
all forces: n= 

s=  0 force(s,n)=  (-0.0453038568266-0j)
s=  1 force(s,n)=  (-0.0513457537795-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0462664972235
all forces: n= 

s=  0 force(s,n)=  (-0.0462664972235-0j)
s=  1 force(s,n)=  (-0.0406669603449-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00412562863256
all forces: n= 

s=  0 force(s,n)=  (-0.00412562863256-0j)
s=  1 force(s,n)=  (-0.00948361012739-0j)
actual force: n=  59 MOL[i].f[n]=  0.0721664574647
all forces: n= 

s=  0 force(s,n)=  (0.0721664574647-0j)
s=  1 force(s,n)=  (0.0668655683101-0j)
actual force: n=  60 MOL[i].f[n]=  -0.00619269505862
all forces: n= 

s=  0 force(s,n)=  (-0.00619269505862-0j)
s=  1 force(s,n)=  (-0.0118824716729-0j)
actual force: n=  61 MOL[i].f[n]=  0.0509945152271
all forces: n= 

s=  0 force(s,n)=  (0.0509945152271-0j)
s=  1 force(s,n)=  (0.0362165635469-0j)
actual force: n=  62 MOL[i].f[n]=  -0.117775863383
all forces: n= 

s=  0 force(s,n)=  (-0.117775863383-0j)
s=  1 force(s,n)=  (-0.104424895255-0j)
actual force: n=  63 MOL[i].f[n]=  0.0699324561404
all forces: n= 

s=  0 force(s,n)=  (0.0699324561404-0j)
s=  1 force(s,n)=  (0.0646497334015-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00670796025791
all forces: n= 

s=  0 force(s,n)=  (-0.00670796025791-0j)
s=  1 force(s,n)=  (0.00351443103263-0j)
actual force: n=  65 MOL[i].f[n]=  0.0151271260974
all forces: n= 

s=  0 force(s,n)=  (0.0151271260974-0j)
s=  1 force(s,n)=  (0.012882058057-0j)
actual force: n=  66 MOL[i].f[n]=  0.151966815733
all forces: n= 

s=  0 force(s,n)=  (0.151966815733-0j)
s=  1 force(s,n)=  (0.153702723061-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0217864190301
all forces: n= 

s=  0 force(s,n)=  (-0.0217864190301-0j)
s=  1 force(s,n)=  (-0.0123505565295-0j)
actual force: n=  68 MOL[i].f[n]=  0.0565577089058
all forces: n= 

s=  0 force(s,n)=  (0.0565577089058-0j)
s=  1 force(s,n)=  (0.0620550815799-0j)
actual force: n=  69 MOL[i].f[n]=  0.0443722688223
all forces: n= 

s=  0 force(s,n)=  (0.0443722688223-0j)
s=  1 force(s,n)=  (0.0464238139842-0j)
actual force: n=  70 MOL[i].f[n]=  0.0217399833589
all forces: n= 

s=  0 force(s,n)=  (0.0217399833589-0j)
s=  1 force(s,n)=  (0.0156151277241-0j)
actual force: n=  71 MOL[i].f[n]=  0.0222028547814
all forces: n= 

s=  0 force(s,n)=  (0.0222028547814-0j)
s=  1 force(s,n)=  (0.0211554214131-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0162699232206
all forces: n= 

s=  0 force(s,n)=  (-0.0162699232206-0j)
s=  1 force(s,n)=  (-0.0169134329814-0j)
actual force: n=  73 MOL[i].f[n]=  0.012917477702
all forces: n= 

s=  0 force(s,n)=  (0.012917477702-0j)
s=  1 force(s,n)=  (0.0101593594962-0j)
actual force: n=  74 MOL[i].f[n]=  0.00903834596933
all forces: n= 

s=  0 force(s,n)=  (0.00903834596933-0j)
s=  1 force(s,n)=  (0.00914678019897-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0178400218173
all forces: n= 

s=  0 force(s,n)=  (-0.0178400218173-0j)
s=  1 force(s,n)=  (-0.0166887720555-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0197469455297
all forces: n= 

s=  0 force(s,n)=  (-0.0197469455297-0j)
s=  1 force(s,n)=  (-0.0174798896107-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0276317303993
all forces: n= 

s=  0 force(s,n)=  (-0.0276317303993-0j)
s=  1 force(s,n)=  (-0.0274602659695-0j)
half  4.60104968884 -12.0119708301 0.0810448853491 -113.509728339
end  4.60104968884 -11.2015219766 0.0810448853491 0.159764042449
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.60104968884 -11.2015219766 0.0810448853491
n= 0 D(0,1,n)=  0.825220394959
n= 1 D(0,1,n)=  3.17918708135
n= 2 D(0,1,n)=  3.99970149795
n= 3 D(0,1,n)=  0.355002633655
n= 4 D(0,1,n)=  4.22598560983
n= 5 D(0,1,n)=  -2.00151578444
n= 6 D(0,1,n)=  1.25876278157
n= 7 D(0,1,n)=  -4.2181852318
n= 8 D(0,1,n)=  6.20689877698
n= 9 D(0,1,n)=  12.364667325
n= 10 D(0,1,n)=  -4.47993289622
n= 11 D(0,1,n)=  -9.93466373353
n= 12 D(0,1,n)=  -7.85822105014
n= 13 D(0,1,n)=  7.48151623941
n= 14 D(0,1,n)=  3.84600102365
n= 15 D(0,1,n)=  1.62939516457
n= 16 D(0,1,n)=  -9.92247821715
n= 17 D(0,1,n)=  -7.21651713224
n= 18 D(0,1,n)=  -0.834828675335
n= 19 D(0,1,n)=  -0.578708627579
n= 20 D(0,1,n)=  1.40683696916
n= 21 D(0,1,n)=  -0.257655387653
n= 22 D(0,1,n)=  -0.305213489519
n= 23 D(0,1,n)=  -0.249480186526
n= 24 D(0,1,n)=  -1.91439394767
n= 25 D(0,1,n)=  3.00755753334
n= 26 D(0,1,n)=  0.474097986374
n= 27 D(0,1,n)=  -2.48769692727
n= 28 D(0,1,n)=  -1.50770074593
n= 29 D(0,1,n)=  -1.27377716744
n= 30 D(0,1,n)=  -0.777097556845
n= 31 D(0,1,n)=  2.18350531844
n= 32 D(0,1,n)=  1.07619877537
n= 33 D(0,1,n)=  -3.92985188385
n= 34 D(0,1,n)=  5.42179703712
n= 35 D(0,1,n)=  1.62569878762
n= 36 D(0,1,n)=  2.56290815216
n= 37 D(0,1,n)=  1.55687753322
n= 38 D(0,1,n)=  -2.35813238186
n= 39 D(0,1,n)=  -8.1619989408
n= 40 D(0,1,n)=  -5.25652060702
n= 41 D(0,1,n)=  2.57850393492
n= 42 D(0,1,n)=  -0.632223690437
n= 43 D(0,1,n)=  -0.964562053712
n= 44 D(0,1,n)=  0.705257527879
n= 45 D(0,1,n)=  7.63518655847
n= 46 D(0,1,n)=  -5.05994971889
n= 47 D(0,1,n)=  7.64369043646
n= 48 D(0,1,n)=  -1.53608250086
n= 49 D(0,1,n)=  21.3528069549
n= 50 D(0,1,n)=  5.66839333921
n= 51 D(0,1,n)=  4.38713302969
n= 52 D(0,1,n)=  0.795546351454
n= 53 D(0,1,n)=  -2.52004814424
n= 54 D(0,1,n)=  6.50517441433
n= 55 D(0,1,n)=  -24.3436449873
n= 56 D(0,1,n)=  -4.01980367028
n= 57 D(0,1,n)=  -1.33792495654
n= 58 D(0,1,n)=  -5.72726043503
n= 59 D(0,1,n)=  -6.74058166
n= 60 D(0,1,n)=  -0.6991114946
n= 61 D(0,1,n)=  2.58727773784
n= 62 D(0,1,n)=  5.01321069132
n= 63 D(0,1,n)=  -0.125206146044
n= 64 D(0,1,n)=  -0.194441931823
n= 65 D(0,1,n)=  -0.243074921439
n= 66 D(0,1,n)=  -5.22019112037
n= 67 D(0,1,n)=  8.10481993295
n= 68 D(0,1,n)=  0.187262871306
n= 69 D(0,1,n)=  -1.81833880972
n= 70 D(0,1,n)=  1.8019639979
n= 71 D(0,1,n)=  -3.26904971033
n= 72 D(0,1,n)=  -0.0716513916168
n= 73 D(0,1,n)=  0.0372298272326
n= 74 D(0,1,n)=  -0.50662636224
n= 75 D(0,1,n)=  0.139024025407
n= 76 D(0,1,n)=  0.82252778696
n= 77 D(0,1,n)=  -0.0984817636325
v=  [0.00014661389447425682, -0.00045272225692694274, -0.00066898968512105552, -0.0004746007671318461, 0.0002160729330436699, -0.00075171061977532768, -0.00041674860641603402, -0.00025160363958326686, 0.00058541412063670291, -0.00031712155780934598, -0.00082622826995843335, 0.00086895243792536024, 4.7703768390316944e-05, 0.0003018538608500915, 0.00014611724281561416, 1.9497892521960682e-05, 0.00064476958105066451, 0.0002037504267457709, 0.0019226259168816605, -0.00080969110936047833, -0.00076563386407995304, -0.00022293690652807211, 0.00057043817568107574, -0.00012361786043536068, 0.00063764414330670974, 0.00083186451323446369, -0.0040416544266603602, 0.00035010190809732175, -0.00018226833604877463, 0.00072723529978990808, 2.4325166622626143e-05, 3.1924349092238252e-05, 0.0028434896886217111, 0.00054458604111548223, -0.00042308522734832177, -0.00029489954402199482, 0.0026219184743127393, 0.00066937469675639914, 0.0011132149616106266, -0.00032113790179883579, -6.103536284776407e-05, -3.4210254573289897e-05, -0.0023719210544970982, 0.0038841294176300794, -0.00038600945348366261, 0.00010287447646984835, -3.3172705347164777e-05, 0.00029522326559422836, -0.00010557166159779309, 0.00026005839022733078, -0.00029374372533231728, -0.00035021876250237939, -0.00015065120735003121, 0.00047024009628062569, 0.001066587068729105, -0.00014402077750416049, 0.00037436694727943442, 0.00040735710047419755, 0.0020180365786885207, -0.00017823242678173212, -0.00029877261895053416, -0.00047988867470586711, -0.00036140609824302232, 0.00079583336495770438, 0.0015496272171175297, -0.0027688015521428466, -0.00022623639798501636, 0.00079165883907254212, -5.8000691061466678e-05, 0.0011806240268663244, 0.00056196164821710817, 0.00015131614710619504, 0.00064731961166890383, -0.0015212181682756614, -0.00096348692070641242, 0.00050629266775727491, 0.00059935971927808798, -0.00068899693804560928]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999799
Pold_max = 1.9999914
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999914
den_err = 1.9997405
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999933
Pold_max = 1.9999799
den_err = 1.9999554
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999996
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999924
Pold_max = 1.9999933
den_err = 1.9999964
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999936
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999924
Pold_max = 1.9999924
den_err = 1.9999936
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999808
Pold_max = 1.9999997
den_err = 0.39999871
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999203
Pold_max = 1.6007281
den_err = 0.31999361
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8000309
Pold_max = 1.4611664
den_err = 0.25598306
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5092930
Pold_max = 1.3834560
den_err = 0.16449703
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4882111
Pold_max = 1.3433109
den_err = 0.12686053
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4742982
Pold_max = 1.3224151
den_err = 0.10211085
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4648002
Pold_max = 1.3521026
den_err = 0.081938858
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4581770
Pold_max = 1.3739204
den_err = 0.065685183
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4534804
Pold_max = 1.3900721
den_err = 0.052636591
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4500997
Pold_max = 1.4036931
den_err = 0.042344091
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4476311
Pold_max = 1.4136506
den_err = 0.034119715
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4458026
Pold_max = 1.4209404
den_err = 0.027466047
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4444281
Pold_max = 1.4262785
den_err = 0.022093590
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4433789
Pold_max = 1.4301834
den_err = 0.017761320
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4425648
Pold_max = 1.4330323
den_err = 0.014271038
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4419223
Pold_max = 1.4351016
den_err = 0.011460960
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4414061
Pold_max = 1.4365943
den_err = 0.0092476852
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4409839
Pold_max = 1.4376599
den_err = 0.0076628796
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4406323
Pold_max = 1.4384091
den_err = 0.0063702873
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4403345
Pold_max = 1.4389241
den_err = 0.0053142637
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4400782
Pold_max = 1.4392657
den_err = 0.0044498450
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4398544
Pold_max = 1.4394795
den_err = 0.0037414135
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4396565
Pold_max = 1.4395992
den_err = 0.0031651302
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4394797
Pold_max = 1.4396503
den_err = 0.0026891649
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4393202
Pold_max = 1.4396515
den_err = 0.0022948273
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4391753
Pold_max = 1.4396171
den_err = 0.0019670181
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4390429
Pold_max = 1.4395577
den_err = 0.0016935324
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4389214
Pold_max = 1.4394813
den_err = 0.0014644971
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4388095
Pold_max = 1.4393936
den_err = 0.0012719187
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4387062
Pold_max = 1.4392992
den_err = 0.0011093183
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4386106
Pold_max = 1.4392012
den_err = 0.00097143814
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4385221
Pold_max = 1.4391022
den_err = 0.00085400534
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4384399
Pold_max = 1.4390039
den_err = 0.00075354177
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4383638
Pold_max = 1.4389075
den_err = 0.00066721099
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4382931
Pold_max = 1.4388140
den_err = 0.00059269506
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4382274
Pold_max = 1.4387240
den_err = 0.00052809545
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4381665
Pold_max = 1.4386378
den_err = 0.00047185316
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4381100
Pold_max = 1.4385557
den_err = 0.00042268450
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4380575
Pold_max = 1.4384779
den_err = 0.00037952924
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4380089
Pold_max = 1.4384043
den_err = 0.00034150885
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4379637
Pold_max = 1.4383349
den_err = 0.00030789284
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4379219
Pold_max = 1.4382697
den_err = 0.00027807153
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4378831
Pold_max = 1.4382085
den_err = 0.00025153409
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4378471
Pold_max = 1.4381512
den_err = 0.00022785075
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4378138
Pold_max = 1.4380976
den_err = 0.00020665839
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4377830
Pold_max = 1.4380475
den_err = 0.00018764888
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4377544
Pold_max = 1.4380008
den_err = 0.00017055958
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4377279
Pold_max = 1.4379572
den_err = 0.00015516561
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4377034
Pold_max = 1.4379166
den_err = 0.00014127356
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4376807
Pold_max = 1.4378789
den_err = 0.00012871635
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4376598
Pold_max = 1.4378438
den_err = 0.00011734903
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4376403
Pold_max = 1.4378112
den_err = 0.00010704528
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4376224
Pold_max = 1.4377809
den_err = 9.7694583e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4376057
Pold_max = 1.4377528
den_err = 8.9397723e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4375904
Pold_max = 1.4377267
den_err = 8.2249078e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4375761
Pold_max = 1.4377025
den_err = 7.5639949e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4375630
Pold_max = 1.4376801
den_err = 6.9536161e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4375508
Pold_max = 1.4376593
den_err = 6.3904305e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4375396
Pold_max = 1.4376400
den_err = 5.8712075e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4375292
Pold_max = 1.4376222
den_err = 5.3928504e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4375195
Pold_max = 1.4376057
den_err = 4.9524110e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4375106
Pold_max = 1.4375904
den_err = 4.5470990e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4375024
Pold_max = 1.4375762
den_err = 4.1742852e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4374948
Pold_max = 1.4375631
den_err = 3.8315025e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4374877
Pold_max = 1.4375509
den_err = 3.5164428e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4374812
Pold_max = 1.4375397
den_err = 3.2269531e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4374752
Pold_max = 1.4375293
den_err = 2.9610296e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4374696
Pold_max = 1.4375197
den_err = 2.7168112e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4374644
Pold_max = 1.4375108
den_err = 2.4925721e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4374597
Pold_max = 1.4375026
den_err = 2.2867145e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4374553
Pold_max = 1.4374949
den_err = 2.0977609e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4374512
Pold_max = 1.4374879
den_err = 1.9243466e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4374474
Pold_max = 1.4374814
den_err = 1.7652123e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4374439
Pold_max = 1.4374753
den_err = 1.6191968e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4374407
Pold_max = 1.4374697
den_err = 1.4852301e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4374377
Pold_max = 1.4374646
den_err = 1.3623273e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4374349
Pold_max = 1.4374598
den_err = 1.2495818e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4374323
Pold_max = 1.4374554
den_err = 1.1461597e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4374300
Pold_max = 1.4374513
den_err = 1.0512942e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4374278
Pold_max = 1.4374475
den_err = 9.6428070e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7260000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1190000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -514.54946
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.8090000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -514.85786
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7610000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.415
actual force: n=  0 MOL[i].f[n]=  -0.00396468907299
all forces: n= 

s=  0 force(s,n)=  (-0.00396468907299-0j)
s=  1 force(s,n)=  (-0.0207978066256-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0840314963858
all forces: n= 

s=  0 force(s,n)=  (-0.0840314963858-0j)
s=  1 force(s,n)=  (-0.0298917282312-0j)
actual force: n=  2 MOL[i].f[n]=  0.0573708448873
all forces: n= 

s=  0 force(s,n)=  (0.0573708448873-0j)
s=  1 force(s,n)=  (0.0869524817926-0j)
actual force: n=  3 MOL[i].f[n]=  0.0783019533224
all forces: n= 

s=  0 force(s,n)=  (0.0783019533224-0j)
s=  1 force(s,n)=  (0.0957434235958-0j)
actual force: n=  4 MOL[i].f[n]=  0.060527319271
all forces: n= 

s=  0 force(s,n)=  (0.060527319271-0j)
s=  1 force(s,n)=  (0.0656243129451-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0833802343032
all forces: n= 

s=  0 force(s,n)=  (-0.0833802343032-0j)
s=  1 force(s,n)=  (-0.0837616575732-0j)
actual force: n=  6 MOL[i].f[n]=  -0.149586697354
all forces: n= 

s=  0 force(s,n)=  (-0.149586697354-0j)
s=  1 force(s,n)=  (-0.171942593259-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0595042315548
all forces: n= 

s=  0 force(s,n)=  (-0.0595042315548-0j)
s=  1 force(s,n)=  (-0.0492806238273-0j)
actual force: n=  8 MOL[i].f[n]=  0.0862546018155
all forces: n= 

s=  0 force(s,n)=  (0.0862546018155-0j)
s=  1 force(s,n)=  (0.112470326668-0j)
actual force: n=  9 MOL[i].f[n]=  0.0274494487849
all forces: n= 

s=  0 force(s,n)=  (0.0274494487849-0j)
s=  1 force(s,n)=  (0.0283433577717-0j)
actual force: n=  10 MOL[i].f[n]=  0.0291104613311
all forces: n= 

s=  0 force(s,n)=  (0.0291104613311-0j)
s=  1 force(s,n)=  (-0.000969921558732-0j)
actual force: n=  11 MOL[i].f[n]=  -0.00402679082036
all forces: n= 

s=  0 force(s,n)=  (-0.00402679082036-0j)
s=  1 force(s,n)=  (-0.0362264621658-0j)
actual force: n=  12 MOL[i].f[n]=  0.0276959722692
all forces: n= 

s=  0 force(s,n)=  (0.0276959722692-0j)
s=  1 force(s,n)=  (0.000738319306977-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0207636105456
all forces: n= 

s=  0 force(s,n)=  (-0.0207636105456-0j)
s=  1 force(s,n)=  (-0.0206196473564-0j)
actual force: n=  14 MOL[i].f[n]=  0.00530646374154
all forces: n= 

s=  0 force(s,n)=  (0.00530646374154-0j)
s=  1 force(s,n)=  (0.00809712334637-0j)
actual force: n=  15 MOL[i].f[n]=  -0.152458527222
all forces: n= 

s=  0 force(s,n)=  (-0.152458527222-0j)
s=  1 force(s,n)=  (-0.116901399732-0j)
actual force: n=  16 MOL[i].f[n]=  0.0658741667877
all forces: n= 

s=  0 force(s,n)=  (0.0658741667877-0j)
s=  1 force(s,n)=  (0.0104832094467-0j)
actual force: n=  17 MOL[i].f[n]=  0.0708269198002
all forces: n= 

s=  0 force(s,n)=  (0.0708269198002-0j)
s=  1 force(s,n)=  (0.0514929449204-0j)
actual force: n=  18 MOL[i].f[n]=  0.0386329999145
all forces: n= 

s=  0 force(s,n)=  (0.0386329999145-0j)
s=  1 force(s,n)=  (0.0381200668047-0j)
actual force: n=  19 MOL[i].f[n]=  0.025013741321
all forces: n= 

s=  0 force(s,n)=  (0.025013741321-0j)
s=  1 force(s,n)=  (0.0263895957033-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0133598758966
all forces: n= 

s=  0 force(s,n)=  (-0.0133598758966-0j)
s=  1 force(s,n)=  (-0.0129863861736-0j)
actual force: n=  21 MOL[i].f[n]=  0.0106283110728
all forces: n= 

s=  0 force(s,n)=  (0.0106283110728-0j)
s=  1 force(s,n)=  (0.00999381871454-0j)
actual force: n=  22 MOL[i].f[n]=  0.0583819250611
all forces: n= 

s=  0 force(s,n)=  (0.0583819250611-0j)
s=  1 force(s,n)=  (0.0589748750026-0j)
actual force: n=  23 MOL[i].f[n]=  0.0475096784743
all forces: n= 

s=  0 force(s,n)=  (0.0475096784743-0j)
s=  1 force(s,n)=  (0.0479628801597-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0238006437498
all forces: n= 

s=  0 force(s,n)=  (-0.0238006437498-0j)
s=  1 force(s,n)=  (-0.0233957335351-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0182426162939
all forces: n= 

s=  0 force(s,n)=  (-0.0182426162939-0j)
s=  1 force(s,n)=  (-0.0184018691874-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0181548700489
all forces: n= 

s=  0 force(s,n)=  (-0.0181548700489-0j)
s=  1 force(s,n)=  (-0.0182411143754-0j)
actual force: n=  27 MOL[i].f[n]=  0.0213020219822
all forces: n= 

s=  0 force(s,n)=  (0.0213020219822-0j)
s=  1 force(s,n)=  (0.0186868846255-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0313327869866
all forces: n= 

s=  0 force(s,n)=  (-0.0313327869866-0j)
s=  1 force(s,n)=  (-0.0312237700302-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0329498160701
all forces: n= 

s=  0 force(s,n)=  (-0.0329498160701-0j)
s=  1 force(s,n)=  (-0.0339478143454-0j)
actual force: n=  30 MOL[i].f[n]=  0.0712370301495
all forces: n= 

s=  0 force(s,n)=  (0.0712370301495-0j)
s=  1 force(s,n)=  (0.0689845959825-0j)
actual force: n=  31 MOL[i].f[n]=  -0.0152440213422
all forces: n= 

s=  0 force(s,n)=  (-0.0152440213422-0j)
s=  1 force(s,n)=  (-0.0120690126778-0j)
actual force: n=  32 MOL[i].f[n]=  -0.091950194323
all forces: n= 

s=  0 force(s,n)=  (-0.091950194323-0j)
s=  1 force(s,n)=  (-0.0955028267528-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0209999749297
all forces: n= 

s=  0 force(s,n)=  (-0.0209999749297-0j)
s=  1 force(s,n)=  (0.0658668691921-0j)
actual force: n=  34 MOL[i].f[n]=  0.0468208639748
all forces: n= 

s=  0 force(s,n)=  (0.0468208639748-0j)
s=  1 force(s,n)=  (0.0584954000075-0j)
actual force: n=  35 MOL[i].f[n]=  -0.104951714822
all forces: n= 

s=  0 force(s,n)=  (-0.104951714822-0j)
s=  1 force(s,n)=  (-0.0290983671556-0j)
actual force: n=  36 MOL[i].f[n]=  0.0298716467412
all forces: n= 

s=  0 force(s,n)=  (0.0298716467412-0j)
s=  1 force(s,n)=  (0.0183626066557-0j)
actual force: n=  37 MOL[i].f[n]=  -0.00679377516781
all forces: n= 

s=  0 force(s,n)=  (-0.00679377516781-0j)
s=  1 force(s,n)=  (-0.00848507120865-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0228776483021
all forces: n= 

s=  0 force(s,n)=  (-0.0228776483021-0j)
s=  1 force(s,n)=  (-0.021461282937-0j)
actual force: n=  39 MOL[i].f[n]=  0.0163046210208
all forces: n= 

s=  0 force(s,n)=  (0.0163046210208-0j)
s=  1 force(s,n)=  (-0.0947716902363-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0297033579259
all forces: n= 

s=  0 force(s,n)=  (-0.0297033579259-0j)
s=  1 force(s,n)=  (-0.046236496485-0j)
actual force: n=  41 MOL[i].f[n]=  0.122108208062
all forces: n= 

s=  0 force(s,n)=  (0.122108208062-0j)
s=  1 force(s,n)=  (0.0516163866787-0j)
actual force: n=  42 MOL[i].f[n]=  0.015141149178
all forces: n= 

s=  0 force(s,n)=  (0.015141149178-0j)
s=  1 force(s,n)=  (0.0261835110118-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0184006341018
all forces: n= 

s=  0 force(s,n)=  (-0.0184006341018-0j)
s=  1 force(s,n)=  (-0.0148890154955-0j)
actual force: n=  44 MOL[i].f[n]=  0.0199680930347
all forces: n= 

s=  0 force(s,n)=  (0.0199680930347-0j)
s=  1 force(s,n)=  (0.0194186934769-0j)
actual force: n=  45 MOL[i].f[n]=  0.0403590177744
all forces: n= 

s=  0 force(s,n)=  (0.0403590177744-0j)
s=  1 force(s,n)=  (0.103025145285-0j)
actual force: n=  46 MOL[i].f[n]=  0.0814496775785
all forces: n= 

s=  0 force(s,n)=  (0.0814496775785-0j)
s=  1 force(s,n)=  (0.0758736470297-0j)
actual force: n=  47 MOL[i].f[n]=  -0.00223656204874
all forces: n= 

s=  0 force(s,n)=  (-0.00223656204874-0j)
s=  1 force(s,n)=  (0.00535542227301-0j)
actual force: n=  48 MOL[i].f[n]=  0.0161784215407
all forces: n= 

s=  0 force(s,n)=  (0.0161784215407-0j)
s=  1 force(s,n)=  (-7.92066436341e-05-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0735839553709
all forces: n= 

s=  0 force(s,n)=  (-0.0735839553709-0j)
s=  1 force(s,n)=  (-0.0391318243707-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0721300499108
all forces: n= 

s=  0 force(s,n)=  (-0.0721300499108-0j)
s=  1 force(s,n)=  (-0.0808762694355-0j)
actual force: n=  51 MOL[i].f[n]=  -0.146299737136
all forces: n= 

s=  0 force(s,n)=  (-0.146299737136-0j)
s=  1 force(s,n)=  (-0.149366674604-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0520692262091
all forces: n= 

s=  0 force(s,n)=  (-0.0520692262091-0j)
s=  1 force(s,n)=  (-0.050879932873-0j)
actual force: n=  53 MOL[i].f[n]=  0.0381728380116
all forces: n= 

s=  0 force(s,n)=  (0.0381728380116-0j)
s=  1 force(s,n)=  (0.0168606331014-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0640044054638
all forces: n= 

s=  0 force(s,n)=  (-0.0640044054638-0j)
s=  1 force(s,n)=  (-0.0568713658583-0j)
actual force: n=  55 MOL[i].f[n]=  0.0192911142908
all forces: n= 

s=  0 force(s,n)=  (0.0192911142908-0j)
s=  1 force(s,n)=  (0.013894118999-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0570797307499
all forces: n= 

s=  0 force(s,n)=  (-0.0570797307499-0j)
s=  1 force(s,n)=  (-0.0534529027526-0j)
actual force: n=  57 MOL[i].f[n]=  -0.047101043394
all forces: n= 

s=  0 force(s,n)=  (-0.047101043394-0j)
s=  1 force(s,n)=  (-0.0415389699883-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00613447255583
all forces: n= 

s=  0 force(s,n)=  (-0.00613447255583-0j)
s=  1 force(s,n)=  (-0.0134574658032-0j)
actual force: n=  59 MOL[i].f[n]=  0.0722715755318
all forces: n= 

s=  0 force(s,n)=  (0.0722715755318-0j)
s=  1 force(s,n)=  (0.0662124446211-0j)
actual force: n=  60 MOL[i].f[n]=  -0.00565617314406
all forces: n= 

s=  0 force(s,n)=  (-0.00565617314406-0j)
s=  1 force(s,n)=  (-0.000356394014131-0j)
actual force: n=  61 MOL[i].f[n]=  0.0526388531602
all forces: n= 

s=  0 force(s,n)=  (0.0526388531602-0j)
s=  1 force(s,n)=  (0.0337435230192-0j)
actual force: n=  62 MOL[i].f[n]=  -0.109344095729
all forces: n= 

s=  0 force(s,n)=  (-0.109344095729-0j)
s=  1 force(s,n)=  (-0.0875276462954-0j)
actual force: n=  63 MOL[i].f[n]=  0.0600323680817
all forces: n= 

s=  0 force(s,n)=  (0.0600323680817-0j)
s=  1 force(s,n)=  (0.0545213702513-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0116763040819
all forces: n= 

s=  0 force(s,n)=  (-0.0116763040819-0j)
s=  1 force(s,n)=  (-0.000830162328643-0j)
actual force: n=  65 MOL[i].f[n]=  0.0147752881684
all forces: n= 

s=  0 force(s,n)=  (0.0147752881684-0j)
s=  1 force(s,n)=  (0.0117446468601-0j)
actual force: n=  66 MOL[i].f[n]=  0.161489041292
all forces: n= 

s=  0 force(s,n)=  (0.161489041292-0j)
s=  1 force(s,n)=  (0.145736940598-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0287338842719
all forces: n= 

s=  0 force(s,n)=  (-0.0287338842719-0j)
s=  1 force(s,n)=  (-0.0169704502025-0j)
actual force: n=  68 MOL[i].f[n]=  0.0613539758653
all forces: n= 

s=  0 force(s,n)=  (0.0613539758653-0j)
s=  1 force(s,n)=  (0.0589476466434-0j)
actual force: n=  69 MOL[i].f[n]=  0.0415291741953
all forces: n= 

s=  0 force(s,n)=  (0.0415291741953-0j)
s=  1 force(s,n)=  (0.0435575261408-0j)
actual force: n=  70 MOL[i].f[n]=  0.0210486179158
all forces: n= 

s=  0 force(s,n)=  (0.0210486179158-0j)
s=  1 force(s,n)=  (0.0145090744011-0j)
actual force: n=  71 MOL[i].f[n]=  0.0216380006302
all forces: n= 

s=  0 force(s,n)=  (0.0216380006302-0j)
s=  1 force(s,n)=  (0.0204525604865-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0171543965836
all forces: n= 

s=  0 force(s,n)=  (-0.0171543965836-0j)
s=  1 force(s,n)=  (-0.0176794007398-0j)
actual force: n=  73 MOL[i].f[n]=  0.0136384242193
all forces: n= 

s=  0 force(s,n)=  (0.0136384242193-0j)
s=  1 force(s,n)=  (0.00935086531391-0j)
actual force: n=  74 MOL[i].f[n]=  0.0115162569982
all forces: n= 

s=  0 force(s,n)=  (0.0115162569982-0j)
s=  1 force(s,n)=  (0.011820286854-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0251268892697
all forces: n= 

s=  0 force(s,n)=  (-0.0251268892697-0j)
s=  1 force(s,n)=  (-0.0241632006997-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0175807921171
all forces: n= 

s=  0 force(s,n)=  (-0.0175807921171-0j)
s=  1 force(s,n)=  (-0.014001630232-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0166311619966
all forces: n= 

s=  0 force(s,n)=  (-0.0166311619966-0j)
s=  1 force(s,n)=  (-0.0163217479202-0j)
half  4.5915576735 -10.3910731231 0.0783019533224 -113.514119154
end  4.5915576735 -9.60805358987 0.0783019533224 0.164045055425
Hopping probability matrix = 

    -0.66429189      1.6642919
     0.69867033     0.30132967
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.5915576735 -9.16017968586 0.0783019533224
n= 0 D(0,1,n)=  -5.06298797365
n= 1 D(0,1,n)=  -0.331305166851
n= 2 D(0,1,n)=  11.9515952011
n= 3 D(0,1,n)=  3.2099474929
n= 4 D(0,1,n)=  4.78896515153
n= 5 D(0,1,n)=  -7.43920986249
n= 6 D(0,1,n)=  0.799265771359
n= 7 D(0,1,n)=  -4.33794533308
n= 8 D(0,1,n)=  11.9589819009
n= 9 D(0,1,n)=  20.3513665481
n= 10 D(0,1,n)=  -2.17580163678
n= 11 D(0,1,n)=  -5.37118162227
n= 12 D(0,1,n)=  -18.5722633596
n= 13 D(0,1,n)=  5.96765548126
n= 14 D(0,1,n)=  15.088169613
n= 15 D(0,1,n)=  -6.36020798456
n= 16 D(0,1,n)=  -3.36373853267
n= 17 D(0,1,n)=  -21.7617200955
n= 18 D(0,1,n)=  1.98970345439
n= 19 D(0,1,n)=  1.82832957301
n= 20 D(0,1,n)=  -1.22013452353
n= 21 D(0,1,n)=  0.0797219571785
n= 22 D(0,1,n)=  0.36752628045
n= 23 D(0,1,n)=  0.372460405409
n= 24 D(0,1,n)=  -2.5910901014
n= 25 D(0,1,n)=  2.14518490103
n= 26 D(0,1,n)=  -0.814044427504
n= 27 D(0,1,n)=  -2.13291649879
n= 28 D(0,1,n)=  -1.08826197068
n= 29 D(0,1,n)=  0.201075933516
n= 30 D(0,1,n)=  7.69281155875
n= 31 D(0,1,n)=  -3.01007828356
n= 32 D(0,1,n)=  0.372018599407
n= 33 D(0,1,n)=  5.59025925095
n= 34 D(0,1,n)=  -9.42693891117
n= 35 D(0,1,n)=  1.24970961357
n= 36 D(0,1,n)=  -1.33456591657
n= 37 D(0,1,n)=  5.07618908072
n= 38 D(0,1,n)=  0.795035620314
n= 39 D(0,1,n)=  -3.6474348794
n= 40 D(0,1,n)=  4.66951164369
n= 41 D(0,1,n)=  -6.72929596547
n= 42 D(0,1,n)=  -0.633388444548
n= 43 D(0,1,n)=  -1.66062138965
n= 44 D(0,1,n)=  0.126627055003
n= 45 D(0,1,n)=  7.1822793038
n= 46 D(0,1,n)=  -2.20435001222
n= 47 D(0,1,n)=  2.27300722605
n= 48 D(0,1,n)=  0.605064101137
n= 49 D(0,1,n)=  1.74207283506
n= 50 D(0,1,n)=  37.4940725029
n= 51 D(0,1,n)=  5.71850773124
n= 52 D(0,1,n)=  -0.542404378008
n= 53 D(0,1,n)=  -0.393594471872
n= 54 D(0,1,n)=  -6.36916101257
n= 55 D(0,1,n)=  -0.657961260933
n= 56 D(0,1,n)=  -35.4900359975
n= 57 D(0,1,n)=  -3.62325491459
n= 58 D(0,1,n)=  -4.93901617957
n= 59 D(0,1,n)=  -21.9000985351
n= 60 D(0,1,n)=  1.82738489625
n= 61 D(0,1,n)=  1.06790662216
n= 62 D(0,1,n)=  2.12732525391
n= 63 D(0,1,n)=  1.26771405438
n= 64 D(0,1,n)=  0.16290976479
n= 65 D(0,1,n)=  0.593741128872
n= 66 D(0,1,n)=  -2.10108452249
n= 67 D(0,1,n)=  7.4292210594
n= 68 D(0,1,n)=  17.9990603595
n= 69 D(0,1,n)=  -3.87866162748
n= 70 D(0,1,n)=  -2.69986155189
n= 71 D(0,1,n)=  -0.238358219838
n= 72 D(0,1,n)=  -0.0911108913348
n= 73 D(0,1,n)=  0.184939401298
n= 74 D(0,1,n)=  -0.676397446463
n= 75 D(0,1,n)=  0.0841020065297
n= 76 D(0,1,n)=  1.00787281267
n= 77 D(0,1,n)=  -0.568809245995
v=  [0.00011072715767806106, -0.00053159448931022638, -0.00054041833794404523, -0.00038261752060913374, 0.00030188210593897283, -0.00087528473225443704, -0.00054829923506349496, -0.00033360401467219346, 0.00074041721404915128, -0.00016235322628528913, -0.00081350231516622126, 0.00083104493608140051, -4.5352688073910486e-05, 0.00032091704954509919, 0.0002471174877898641, -0.00016030151871144154, 0.00068350796006492803, 0.00012976757353444892, 0.0024942425648240632, -0.00039857535944388717, -0.0010037114668989403, -0.00010119314182723407, 0.0012338383400105981, 0.00042181189404833712, 0.00018181057463899098, 0.00079619339405897105, -0.0043010882011814229, 0.00042000649039791298, -0.00060596809174559205, 0.00038384374368734074, 0.0013839210422674211, -0.00036258693862532463, 0.0018708562882451378, 0.00055868531663734065, -0.00043792481372242735, -0.00037028014065635002, 0.002845729066879416, 0.00098089936218399929, 0.00092456366867791739, -0.00032829825299889536, -5.8785100637026585e-05, 2.4665213783957122e-05, -0.0022552068941659111, 0.0035577331752798301, -0.00015903969028114242, 0.00018551230932857622, 2.718203398220019e-05, 0.00030766548854344619, -8.6937118327473712e-05, 0.00020394284408207508, -0.00012069313856835378, -0.00044741779992979794, -0.00020167189260278338, 0.00050260186573810033, 0.00096753148494876885, -0.00013059178432198661, 9.605727904355758e-05, -0.0003804832730853591, 0.0015762037402198758, -0.0010546000860228559, -0.00029229396811393456, -0.00042499876125349649, -0.00044773262962635794, 0.0015455571118198688, 0.0014349009348232772, -0.0025628841204617691, -9.2109387572229107e-05, 0.00081275552933217983, 0.00011274805147453714, 0.0013381341617383572, 0.00058605527174893232, 0.0003687467310760423, 0.00045367413799175766, -0.0013587191341559355, -0.00088949595781611431, 0.00023917140950238517, 0.00048452746147393372, -0.0009132223988236952]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999892
Pold_max = 1.9999918
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999918
den_err = 1.9998443
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999929
Pold_max = 1.9999892
den_err = 1.9999890
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999996
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999921
Pold_max = 1.9999929
den_err = 1.9999961
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999935
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999921
Pold_max = 1.9999921
den_err = 1.9999935
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999827
Pold_max = 1.9999997
den_err = 0.39999869
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999160
Pold_max = 1.6007191
den_err = 0.31999337
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8200801
Pold_max = 1.4580365
den_err = 0.25598215
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5100088
Pold_max = 1.3785530
den_err = 0.16849955
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4894379
Pold_max = 1.3390657
den_err = 0.12724421
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4759126
Pold_max = 1.3175614
den_err = 0.10245308
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4666934
Pold_max = 1.3461243
den_err = 0.082236961
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4602690
Pold_max = 1.3712174
den_err = 0.065940752
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4557146
Pold_max = 1.3903126
den_err = 0.053167989
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4524366
Pold_max = 1.4043039
den_err = 0.042892699
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4500428
Pold_max = 1.4145860
den_err = 0.034558237
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4482693
Pold_max = 1.4221562
den_err = 0.027817791
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4469357
Pold_max = 1.4277335
den_err = 0.022376712
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4459171
Pold_max = 1.4318407
den_err = 0.017990011
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4451261
Pold_max = 1.4348597
den_err = 0.014456430
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4445012
Pold_max = 1.4370712
den_err = 0.011611814
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4439986
Pold_max = 1.4386822
den_err = 0.0093228739
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4435869
Pold_max = 1.4398460
den_err = 0.0076480696
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4432436
Pold_max = 1.4406765
den_err = 0.0063577549
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4429523
Pold_max = 1.4412586
den_err = 0.0053036711
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4427012
Pold_max = 1.4416556
den_err = 0.0044449054
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4424816
Pold_max = 1.4419149
den_err = 0.0037452962
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4422872
Pold_max = 1.4420722
den_err = 0.0031690411
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4421133
Pold_max = 1.4421541
den_err = 0.0026930259
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4419562
Pold_max = 1.4421807
den_err = 0.0022985841
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4418133
Pold_max = 1.4421672
den_err = 0.0019706343
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4416827
Pold_max = 1.4421250
den_err = 0.0016969849
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4415627
Pold_max = 1.4420627
den_err = 0.0014677725
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4414521
Pold_max = 1.4419867
den_err = 0.0012750109
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4413499
Pold_max = 1.4419019
den_err = 0.0011122264
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4412553
Pold_max = 1.4418119
den_err = 0.00097416481
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4411676
Pold_max = 1.4417195
den_err = 0.00085655593
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4410862
Pold_max = 1.4416266
den_err = 0.00075592331
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4410108
Pold_max = 1.4415348
den_err = 0.00066943155
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4409407
Pold_max = 1.4414451
den_err = 0.00059476332
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4408756
Pold_max = 1.4413582
den_err = 0.00053002033
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4408152
Pold_max = 1.4412747
den_err = 0.00047364359
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4407592
Pold_max = 1.4411949
den_err = 0.00042434923
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4407071
Pold_max = 1.4411190
den_err = 0.00038107672
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4406588
Pold_max = 1.4410470
den_err = 0.00034294718
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4406140
Pold_max = 1.4409790
den_err = 0.00030922967
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4405725
Pold_max = 1.4409150
den_err = 0.00027931409
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4405340
Pold_max = 1.4408548
den_err = 0.00025268914
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4404983
Pold_max = 1.4407983
den_err = 0.00022892461
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4404652
Pold_max = 1.4407455
den_err = 0.00020765696
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4404345
Pold_max = 1.4406960
den_err = 0.00018857761
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4404061
Pold_max = 1.4406499
den_err = 0.00017142355
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4403799
Pold_max = 1.4406068
den_err = 0.00015596950
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4403555
Pold_max = 1.4405667
den_err = 0.00014202173
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4403330
Pold_max = 1.4405293
den_err = 0.00012941282
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4403121
Pold_max = 1.4404945
den_err = 0.00011799750
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4402928
Pold_max = 1.4404622
den_err = 0.00010764919
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4402749
Pold_max = 1.4404322
den_err = 9.8257098e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4402584
Pold_max = 1.4404043
den_err = 8.9723923e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4402431
Pold_max = 1.4403784
den_err = 8.2493539e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4402289
Pold_max = 1.4403544
den_err = 7.5876345e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4402158
Pold_max = 1.4403322
den_err = 6.9764306e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4402037
Pold_max = 1.4403115
den_err = 6.4124077e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4401925
Pold_max = 1.4402924
den_err = 5.8923414e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4401821
Pold_max = 1.4402746
den_err = 5.4131399e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4401725
Pold_max = 1.4402582
den_err = 4.9718601e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4401637
Pold_max = 1.4402430
den_err = 4.5657156e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4401554
Pold_max = 1.4402289
den_err = 4.1920809e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4401478
Pold_max = 1.4402159
den_err = 3.8484917e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4401408
Pold_max = 1.4402038
den_err = 3.5326426e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4401343
Pold_max = 1.4401926
den_err = 3.2423827e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4401283
Pold_max = 1.4401822
den_err = 2.9757100e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4401227
Pold_max = 1.4401726
den_err = 2.7307646e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4401176
Pold_max = 1.4401638
den_err = 2.5058218e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4401128
Pold_max = 1.4401556
den_err = 2.2992847e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4401084
Pold_max = 1.4401480
den_err = 2.1096762e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4401043
Pold_max = 1.4401409
den_err = 1.9356320e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4401005
Pold_max = 1.4401344
den_err = 1.7758927e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4400970
Pold_max = 1.4401284
den_err = 1.6292973e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4400938
Pold_max = 1.4401228
den_err = 1.4947755e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4400908
Pold_max = 1.4401177
den_err = 1.3713421e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4400880
Pold_max = 1.4401129
den_err = 1.2580900e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4400854
Pold_max = 1.4401085
den_err = 1.1541849e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4400830
Pold_max = 1.4401044
den_err = 1.0588595e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4400808
Pold_max = 1.4401006
den_err = 9.7140843e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Ground state calculations, time = 5.7410000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1040000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -514.97826
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7930000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -515.27218
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7610000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.399
actual force: n=  0 MOL[i].f[n]=  0.00863213436894
all forces: n= 

s=  0 force(s,n)=  (0.00863213436894-0j)
s=  1 force(s,n)=  (-0.00367677292581-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0385790808454
all forces: n= 

s=  0 force(s,n)=  (-0.0385790808454-0j)
s=  1 force(s,n)=  (-0.00721278894788-0j)
actual force: n=  2 MOL[i].f[n]=  0.0745517922893
all forces: n= 

s=  0 force(s,n)=  (0.0745517922893-0j)
s=  1 force(s,n)=  (0.0938195180084-0j)
actual force: n=  3 MOL[i].f[n]=  0.0680332993774
all forces: n= 

s=  0 force(s,n)=  (0.0680332993774-0j)
s=  1 force(s,n)=  (0.0827225239994-0j)
actual force: n=  4 MOL[i].f[n]=  0.069661972626
all forces: n= 

s=  0 force(s,n)=  (0.069661972626-0j)
s=  1 force(s,n)=  (0.0749271111425-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0645073059005
all forces: n= 

s=  0 force(s,n)=  (-0.0645073059005-0j)
s=  1 force(s,n)=  (-0.0651464738081-0j)
actual force: n=  6 MOL[i].f[n]=  -0.114625014893
all forces: n= 

s=  0 force(s,n)=  (-0.114625014893-0j)
s=  1 force(s,n)=  (-0.136617721822-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0541079449536
all forces: n= 

s=  0 force(s,n)=  (-0.0541079449536-0j)
s=  1 force(s,n)=  (-0.0526470837415-0j)
actual force: n=  8 MOL[i].f[n]=  0.0619124588908
all forces: n= 

s=  0 force(s,n)=  (0.0619124588908-0j)
s=  1 force(s,n)=  (0.075805961799-0j)
actual force: n=  9 MOL[i].f[n]=  0.0594460488523
all forces: n= 

s=  0 force(s,n)=  (0.0594460488523-0j)
s=  1 force(s,n)=  (0.061772709497-0j)
actual force: n=  10 MOL[i].f[n]=  0.0507254353754
all forces: n= 

s=  0 force(s,n)=  (0.0507254353754-0j)
s=  1 force(s,n)=  (0.032141755009-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0196127129649
all forces: n= 

s=  0 force(s,n)=  (-0.0196127129649-0j)
s=  1 force(s,n)=  (-0.0391442676334-0j)
actual force: n=  12 MOL[i].f[n]=  0.0202380593577
all forces: n= 

s=  0 force(s,n)=  (0.0202380593577-0j)
s=  1 force(s,n)=  (0.0020000542876-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0235596438034
all forces: n= 

s=  0 force(s,n)=  (-0.0235596438034-0j)
s=  1 force(s,n)=  (-0.0246709272597-0j)
actual force: n=  14 MOL[i].f[n]=  0.0125403188684
all forces: n= 

s=  0 force(s,n)=  (0.0125403188684-0j)
s=  1 force(s,n)=  (0.0150172606043-0j)
actual force: n=  15 MOL[i].f[n]=  -0.155892976668
all forces: n= 

s=  0 force(s,n)=  (-0.155892976668-0j)
s=  1 force(s,n)=  (-0.132745454958-0j)
actual force: n=  16 MOL[i].f[n]=  0.0400927922336
all forces: n= 

s=  0 force(s,n)=  (0.0400927922336-0j)
s=  1 force(s,n)=  (0.0084034989432-0j)
actual force: n=  17 MOL[i].f[n]=  0.0604509142284
all forces: n= 

s=  0 force(s,n)=  (0.0604509142284-0j)
s=  1 force(s,n)=  (0.0483705345871-0j)
actual force: n=  18 MOL[i].f[n]=  0.0215242793962
all forces: n= 

s=  0 force(s,n)=  (0.0215242793962-0j)
s=  1 force(s,n)=  (0.0209409167693-0j)
actual force: n=  19 MOL[i].f[n]=  0.00622791739399
all forces: n= 

s=  0 force(s,n)=  (0.00622791739399-0j)
s=  1 force(s,n)=  (0.00728061507833-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0115085760732
all forces: n= 

s=  0 force(s,n)=  (-0.0115085760732-0j)
s=  1 force(s,n)=  (-0.0111621361249-0j)
actual force: n=  21 MOL[i].f[n]=  0.00803361989658
all forces: n= 

s=  0 force(s,n)=  (0.00803361989658-0j)
s=  1 force(s,n)=  (0.00734280663478-0j)
actual force: n=  22 MOL[i].f[n]=  0.0376989155497
all forces: n= 

s=  0 force(s,n)=  (0.0376989155497-0j)
s=  1 force(s,n)=  (0.038202826592-0j)
actual force: n=  23 MOL[i].f[n]=  0.0295335129814
all forces: n= 

s=  0 force(s,n)=  (0.0295335129814-0j)
s=  1 force(s,n)=  (0.0298073442431-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0470239310175
all forces: n= 

s=  0 force(s,n)=  (-0.0470239310175-0j)
s=  1 force(s,n)=  (-0.047008126601-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0346255216242
all forces: n= 

s=  0 force(s,n)=  (-0.0346255216242-0j)
s=  1 force(s,n)=  (-0.034370462405-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0115475422448
all forces: n= 

s=  0 force(s,n)=  (-0.0115475422448-0j)
s=  1 force(s,n)=  (-0.0119339167155-0j)
actual force: n=  27 MOL[i].f[n]=  0.0221681827144
all forces: n= 

s=  0 force(s,n)=  (0.0221681827144-0j)
s=  1 force(s,n)=  (0.020254458066-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0284895277793
all forces: n= 

s=  0 force(s,n)=  (-0.0284895277793-0j)
s=  1 force(s,n)=  (-0.028248608667-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0307545035967
all forces: n= 

s=  0 force(s,n)=  (-0.0307545035967-0j)
s=  1 force(s,n)=  (-0.0315274711283-0j)
actual force: n=  30 MOL[i].f[n]=  0.0769542046767
all forces: n= 

s=  0 force(s,n)=  (0.0769542046767-0j)
s=  1 force(s,n)=  (0.0757941576284-0j)
actual force: n=  31 MOL[i].f[n]=  -0.0173196701467
all forces: n= 

s=  0 force(s,n)=  (-0.0173196701467-0j)
s=  1 force(s,n)=  (-0.0157014738892-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0987135451832
all forces: n= 

s=  0 force(s,n)=  (-0.0987135451832-0j)
s=  1 force(s,n)=  (-0.100533176504-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0507172568645
all forces: n= 

s=  0 force(s,n)=  (-0.0507172568645-0j)
s=  1 force(s,n)=  (0.0319841675064-0j)
actual force: n=  34 MOL[i].f[n]=  0.0607913136388
all forces: n= 

s=  0 force(s,n)=  (0.0607913136388-0j)
s=  1 force(s,n)=  (0.0741186249962-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0903281766069
all forces: n= 

s=  0 force(s,n)=  (-0.0903281766069-0j)
s=  1 force(s,n)=  (-0.0147642176758-0j)
actual force: n=  36 MOL[i].f[n]=  0.0283084018818
all forces: n= 

s=  0 force(s,n)=  (0.0283084018818-0j)
s=  1 force(s,n)=  (0.0177660940785-0j)
actual force: n=  37 MOL[i].f[n]=  -0.00968545206373
all forces: n= 

s=  0 force(s,n)=  (-0.00968545206373-0j)
s=  1 force(s,n)=  (-0.0125534027689-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0255990066989
all forces: n= 

s=  0 force(s,n)=  (-0.0255990066989-0j)
s=  1 force(s,n)=  (-0.0244340315909-0j)
actual force: n=  39 MOL[i].f[n]=  -0.00140611043855
all forces: n= 

s=  0 force(s,n)=  (-0.00140611043855-0j)
s=  1 force(s,n)=  (-0.111961583423-0j)
actual force: n=  40 MOL[i].f[n]=  0.0296280427458
all forces: n= 

s=  0 force(s,n)=  (0.0296280427458-0j)
s=  1 force(s,n)=  (0.0161291397005-0j)
actual force: n=  41 MOL[i].f[n]=  0.147410089908
all forces: n= 

s=  0 force(s,n)=  (0.147410089908-0j)
s=  1 force(s,n)=  (0.0808080383767-0j)
actual force: n=  42 MOL[i].f[n]=  0.0449891075586
all forces: n= 

s=  0 force(s,n)=  (0.0449891075586-0j)
s=  1 force(s,n)=  (0.0557526143526-0j)
actual force: n=  43 MOL[i].f[n]=  -0.087888403442
all forces: n= 

s=  0 force(s,n)=  (-0.087888403442-0j)
s=  1 force(s,n)=  (-0.0863436376327-0j)
actual force: n=  44 MOL[i].f[n]=  0.00408012677812
all forces: n= 

s=  0 force(s,n)=  (0.00408012677812-0j)
s=  1 force(s,n)=  (0.00326977215696-0j)
actual force: n=  45 MOL[i].f[n]=  0.0273614754244
all forces: n= 

s=  0 force(s,n)=  (0.0273614754244-0j)
s=  1 force(s,n)=  (0.111437238997-0j)
actual force: n=  46 MOL[i].f[n]=  0.0835396021085
all forces: n= 

s=  0 force(s,n)=  (0.0835396021085-0j)
s=  1 force(s,n)=  (0.0638289953266-0j)
actual force: n=  47 MOL[i].f[n]=  -0.00580039199254
all forces: n= 

s=  0 force(s,n)=  (-0.00580039199254-0j)
s=  1 force(s,n)=  (0.00554812586673-0j)
actual force: n=  48 MOL[i].f[n]=  0.0333354320628
all forces: n= 

s=  0 force(s,n)=  (0.0333354320628-0j)
s=  1 force(s,n)=  (-0.00165586959878-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0721307528076
all forces: n= 

s=  0 force(s,n)=  (-0.0721307528076-0j)
s=  1 force(s,n)=  (-0.0257409846102-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0877769631637
all forces: n= 

s=  0 force(s,n)=  (-0.0877769631637-0j)
s=  1 force(s,n)=  (-0.100285636952-0j)
actual force: n=  51 MOL[i].f[n]=  -0.114997554365
all forces: n= 

s=  0 force(s,n)=  (-0.114997554365-0j)
s=  1 force(s,n)=  (-0.120894499568-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0404377832623
all forces: n= 

s=  0 force(s,n)=  (-0.0404377832623-0j)
s=  1 force(s,n)=  (-0.0339230306736-0j)
actual force: n=  53 MOL[i].f[n]=  0.0295639948529
all forces: n= 

s=  0 force(s,n)=  (0.0295639948529-0j)
s=  1 force(s,n)=  (0.00709081603825-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0718619221171
all forces: n= 

s=  0 force(s,n)=  (-0.0718619221171-0j)
s=  1 force(s,n)=  (-0.0615040274592-0j)
actual force: n=  55 MOL[i].f[n]=  0.0219172056657
all forces: n= 

s=  0 force(s,n)=  (0.0219172056657-0j)
s=  1 force(s,n)=  (0.0139115006337-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0539600363476
all forces: n= 

s=  0 force(s,n)=  (-0.0539600363476-0j)
s=  1 force(s,n)=  (-0.0484168697443-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0451282907148
all forces: n= 

s=  0 force(s,n)=  (-0.0451282907148-0j)
s=  1 force(s,n)=  (-0.0392083704117-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00825955726876
all forces: n= 

s=  0 force(s,n)=  (-0.00825955726876-0j)
s=  1 force(s,n)=  (-0.0169559083439-0j)
actual force: n=  59 MOL[i].f[n]=  0.083047445501
all forces: n= 

s=  0 force(s,n)=  (0.083047445501-0j)
s=  1 force(s,n)=  (0.0761632066585-0j)
actual force: n=  60 MOL[i].f[n]=  -0.00677859081008
all forces: n= 

s=  0 force(s,n)=  (-0.00677859081008-0j)
s=  1 force(s,n)=  (0.0195585095393-0j)
actual force: n=  61 MOL[i].f[n]=  0.0534456353387
all forces: n= 

s=  0 force(s,n)=  (0.0534456353387-0j)
s=  1 force(s,n)=  (0.0303747044214-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0960238453269
all forces: n= 

s=  0 force(s,n)=  (-0.0960238453269-0j)
s=  1 force(s,n)=  (-0.0703470624158-0j)
actual force: n=  63 MOL[i].f[n]=  0.0378917551851
all forces: n= 

s=  0 force(s,n)=  (0.0378917551851-0j)
s=  1 force(s,n)=  (0.0322448150429-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0225230008882
all forces: n= 

s=  0 force(s,n)=  (-0.0225230008882-0j)
s=  1 force(s,n)=  (-0.0117418572501-0j)
actual force: n=  65 MOL[i].f[n]=  0.0113520216634
all forces: n= 

s=  0 force(s,n)=  (0.0113520216634-0j)
s=  1 force(s,n)=  (0.00768209786391-0j)
actual force: n=  66 MOL[i].f[n]=  0.168269102682
all forces: n= 

s=  0 force(s,n)=  (0.168269102682-0j)
s=  1 force(s,n)=  (0.129927652029-0j)
actual force: n=  67 MOL[i].f[n]=  -0.035412323287
all forces: n= 

s=  0 force(s,n)=  (-0.035412323287-0j)
s=  1 force(s,n)=  (-0.0219822749423-0j)
actual force: n=  68 MOL[i].f[n]=  0.0526472503563
all forces: n= 

s=  0 force(s,n)=  (0.0526472503563-0j)
s=  1 force(s,n)=  (0.0456888466479-0j)
actual force: n=  69 MOL[i].f[n]=  0.0345301369137
all forces: n= 

s=  0 force(s,n)=  (0.0345301369137-0j)
s=  1 force(s,n)=  (0.03651710117-0j)
actual force: n=  70 MOL[i].f[n]=  0.0199253977734
all forces: n= 

s=  0 force(s,n)=  (0.0199253977734-0j)
s=  1 force(s,n)=  (0.0130899297809-0j)
actual force: n=  71 MOL[i].f[n]=  0.0190070435379
all forces: n= 

s=  0 force(s,n)=  (0.0190070435379-0j)
s=  1 force(s,n)=  (0.0176518845181-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0179717965563
all forces: n= 

s=  0 force(s,n)=  (-0.0179717965563-0j)
s=  1 force(s,n)=  (-0.0182797454341-0j)
actual force: n=  73 MOL[i].f[n]=  0.0142468431195
all forces: n= 

s=  0 force(s,n)=  (0.0142468431195-0j)
s=  1 force(s,n)=  (0.00874858682368-0j)
actual force: n=  74 MOL[i].f[n]=  0.0130784681538
all forces: n= 

s=  0 force(s,n)=  (0.0130784681538-0j)
s=  1 force(s,n)=  (0.0135124216608-0j)
actual force: n=  75 MOL[i].f[n]=  -0.033311795904
all forces: n= 

s=  0 force(s,n)=  (-0.033311795904-0j)
s=  1 force(s,n)=  (-0.0324636473967-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0148824113966
all forces: n= 

s=  0 force(s,n)=  (-0.0148824113966-0j)
s=  1 force(s,n)=  (-0.00906484731594-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00304283190961
all forces: n= 

s=  0 force(s,n)=  (-0.00304283190961-0j)
s=  1 force(s,n)=  (-0.00254056873654-0j)
half  4.58390532309 -8.37716015263 0.0680332993774 -113.516373641
end  4.58390532309 -7.69682715886 0.0680332993774 0.166362678249
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.58390532309 -7.69682715886 0.0680332993774
n= 0 D(0,1,n)=  8.29768009842
n= 1 D(0,1,n)=  -3.99966088887
n= 2 D(0,1,n)=  4.27311448037
n= 3 D(0,1,n)=  -0.324174682507
n= 4 D(0,1,n)=  3.30137899776
n= 5 D(0,1,n)=  1.07323674053
n= 6 D(0,1,n)=  1.98230292798
n= 7 D(0,1,n)=  4.54079773427
n= 8 D(0,1,n)=  -12.9337575774
n= 9 D(0,1,n)=  15.4664748788
n= 10 D(0,1,n)=  -5.22594247987
n= 11 D(0,1,n)=  14.0798611403
n= 12 D(0,1,n)=  -10.3468829131
n= 13 D(0,1,n)=  2.20855590833
n= 14 D(0,1,n)=  -5.86740179656
n= 15 D(0,1,n)=  -8.90608544157
n= 16 D(0,1,n)=  4.53265495885
n= 17 D(0,1,n)=  -19.539603991
n= 18 D(0,1,n)=  3.86344338827
n= 19 D(0,1,n)=  6.98051848243
n= 20 D(0,1,n)=  2.67495952764
n= 21 D(0,1,n)=  0.125004564874
n= 22 D(0,1,n)=  0.372324341896
n= 23 D(0,1,n)=  0.544215698896
n= 24 D(0,1,n)=  2.74918987151
n= 25 D(0,1,n)=  -1.94727593816
n= 26 D(0,1,n)=  1.22743345902
n= 27 D(0,1,n)=  -2.76148250804
n= 28 D(0,1,n)=  0.363928266442
n= 29 D(0,1,n)=  0.733283144513
n= 30 D(0,1,n)=  -2.8656820646
n= 31 D(0,1,n)=  -2.9497667154
n= 32 D(0,1,n)=  7.96893294137
n= 33 D(0,1,n)=  1.20760380048
n= 34 D(0,1,n)=  -11.1005768094
n= 35 D(0,1,n)=  -12.8423466515
n= 36 D(0,1,n)=  -6.91918450434
n= 37 D(0,1,n)=  2.36272349168
n= 38 D(0,1,n)=  -1.13945243368
n= 39 D(0,1,n)=  0.927779587856
n= 40 D(0,1,n)=  -4.60598096508
n= 41 D(0,1,n)=  18.2226797243
n= 42 D(0,1,n)=  2.24519258802
n= 43 D(0,1,n)=  -0.0142430789204
n= 44 D(0,1,n)=  1.58130301269
n= 45 D(0,1,n)=  -1.46559010419
n= 46 D(0,1,n)=  1.96809159044
n= 47 D(0,1,n)=  0.882276209405
n= 48 D(0,1,n)=  -6.41551603746
n= 49 D(0,1,n)=  15.86254682
n= 50 D(0,1,n)=  2.85604057883
n= 51 D(0,1,n)=  8.37336560066
n= 52 D(0,1,n)=  -1.89325867745
n= 53 D(0,1,n)=  -1.68874619315
n= 54 D(0,1,n)=  11.1383451819
n= 55 D(0,1,n)=  -28.6328650819
n= 56 D(0,1,n)=  25.4977366684
n= 57 D(0,1,n)=  -1.86941206234
n= 58 D(0,1,n)=  4.43905867345
n= 59 D(0,1,n)=  -27.5464145452
n= 60 D(0,1,n)=  1.40044311584
n= 61 D(0,1,n)=  -3.52715268419
n= 62 D(0,1,n)=  -0.844547720723
n= 63 D(0,1,n)=  -0.473321744857
n= 64 D(0,1,n)=  -1.95147244644
n= 65 D(0,1,n)=  -0.798628104557
n= 66 D(0,1,n)=  -7.22016345959
n= 67 D(0,1,n)=  14.7183889053
n= 68 D(0,1,n)=  0.623478880797
n= 69 D(0,1,n)=  -8.77220970066
n= 70 D(0,1,n)=  2.93589958161
n= 71 D(0,1,n)=  0.68823283419
n= 72 D(0,1,n)=  0.062957102822
n= 73 D(0,1,n)=  -0.0543821864119
n= 74 D(0,1,n)=  0.384073737459
n= 75 D(0,1,n)=  0.499922515865
n= 76 D(0,1,n)=  1.31571019974
n= 77 D(0,1,n)=  -0.109959764984
v=  [0.00011861242139423667, -0.00056683562590425726, -0.00047231692552514667, -0.00032047060721043617, 0.00036551677630755034, -0.00093421072864247686, -0.00065300664950732577, -0.00038303042497401125, 0.00079697287511805166, -0.00010805057620471484, -0.00076716575250891129, 0.0008131291568189401, -2.6865668720562243e-05, 0.00029939583630754648, 0.00025857279155782725, -0.00030270630297286628, 0.00072013183851347398, 0.00018498814589836413, 0.002728535718079511, -0.00033078408162266179, -0.0011289830510492825, -1.3746677163990668e-05, 0.0016441934388201902, 0.00074328606541262737, -0.00033004791194432852, 0.0004192923840364438, -0.0044267839345936135, 0.00066130857231591698, -0.00091607841763842175, 4.9079011645475222e-05, 0.0022215724654840812, -0.00055111265218447567, 0.00079635305660459067, 0.00051895793935253522, -0.00039030631852232623, -0.00044103518091997523, 0.0031538678258322666, 0.00087547259908821325, 0.00064591684899670168, -0.00032939967455341038, -3.5577133464878833e-05, 0.00014013313573781245, -0.0017654975906389475, 0.0026010623015219284, -0.00011462725022083895, 0.00021050641161707921, 0.00010349361177000712, 0.00030236695882141889, -5.6485938853956775e-05, 0.00013805299765190895, -0.00020087545190693396, -0.00055246552093712984, -0.00023861091272136124, 0.00052960792078255662, 0.00090188720940509426, -0.0001105709019759707, 4.6765979980137739e-05, -0.00087170759413932714, 0.0014862979328584772, -0.00015062334803150808, -0.00029848606080816367, -0.00037617735612797954, -0.00053544828731684133, 0.0019580112823534635, 0.0011897366344665631, -0.0024393166410406576, 6.1600713918822137e-05, 0.00078040715568715869, 0.00016084014958701604, 0.0017139969031062957, 0.00080294449662128727, 0.00057563961155661803, 0.00025804998689567558, -0.0012036413386607612, -0.00074713599829766058, -0.00012342961231403925, 0.00032253146476834168, -0.00094634381811980323]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999887
Pold_max = 1.9999920
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999920
den_err = 1.9998809
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999927
Pold_max = 1.9999887
den_err = 1.9999882
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999996
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999919
Pold_max = 1.9999927
den_err = 1.9999961
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999933
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999919
Pold_max = 1.9999919
den_err = 1.9999933
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999844
Pold_max = 1.9999997
den_err = 0.39999866
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999125
Pold_max = 1.6007110
den_err = 0.31999318
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8580277
Pold_max = 1.4571624
den_err = 0.25598140
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5095716
Pold_max = 1.3758838
den_err = 0.17606813
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4895927
Pold_max = 1.3363011
den_err = 0.12763593
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4764901
Pold_max = 1.3138614
den_err = 0.10278176
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4675615
Pold_max = 1.3439827
den_err = 0.082512520
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4613349
Pold_max = 1.3704842
den_err = 0.066482115
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4569153
Pold_max = 1.3898997
den_err = 0.053719943
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4537293
Pold_max = 1.4041867
den_err = 0.043326628
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4513987
Pold_max = 1.4147324
den_err = 0.034901401
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4496687
Pold_max = 1.4225318
den_err = 0.028090630
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4483651
Pold_max = 1.4283052
den_err = 0.022594727
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4473672
Pold_max = 1.4325779
den_err = 0.018165069
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4465907
Pold_max = 1.4357353
den_err = 0.014597676
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4459757
Pold_max = 1.4380617
den_err = 0.011726337
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4454799
Pold_max = 1.4397675
den_err = 0.0094161933
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4450729
Pold_max = 1.4410091
den_err = 0.0076250385
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4447328
Pold_max = 1.4419033
den_err = 0.0063374272
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4444437
Pold_max = 1.4425372
den_err = 0.0052902425
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4441941
Pold_max = 1.4429763
den_err = 0.0044402862
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4439756
Pold_max = 1.4432698
den_err = 0.0037419442
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4437818
Pold_max = 1.4434547
den_err = 0.0031666676
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4436083
Pold_max = 1.4435589
den_err = 0.0026914049
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4434515
Pold_max = 1.4436035
den_err = 0.0022975391
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4433089
Pold_max = 1.4436044
den_err = 0.0019700272
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4431784
Pold_max = 1.4435738
den_err = 0.0016967080
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4430585
Pold_max = 1.4435209
den_err = 0.0014677422
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4429480
Pold_max = 1.4434524
den_err = 0.0012751620
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4428459
Pold_max = 1.4433736
den_err = 0.0011125084
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4427514
Pold_max = 1.4432885
den_err = 0.00097453900
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4426638
Pold_max = 1.4432000
den_err = 0.00085699244
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4425826
Pold_max = 1.4431102
den_err = 0.00075639936
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4425072
Pold_max = 1.4430210
den_err = 0.00066992991
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4424372
Pold_max = 1.4429333
den_err = 0.00059527104
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4423723
Pold_max = 1.4428481
den_err = 0.00053052780
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4423120
Pold_max = 1.4427659
den_err = 0.00047414381
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4422560
Pold_max = 1.4426872
den_err = 0.00042483718
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4422041
Pold_max = 1.4426121
den_err = 0.00038154891
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4421560
Pold_max = 1.4425409
den_err = 0.00034340130
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4421113
Pold_max = 1.4424736
den_err = 0.00030966432
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4420699
Pold_max = 1.4424100
den_err = 0.00027972850
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4420315
Pold_max = 1.4423503
den_err = 0.00025308308
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4419959
Pold_max = 1.4422942
den_err = 0.00022929819
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4419629
Pold_max = 1.4422417
den_err = 0.00020801054
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4419324
Pold_max = 1.4421925
den_err = 0.00018891177
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4419041
Pold_max = 1.4421466
den_err = 0.00017173897
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4418779
Pold_max = 1.4421037
den_err = 0.00015626696
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4418536
Pold_max = 1.4420638
den_err = 0.00014230203
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4418312
Pold_max = 1.4420266
den_err = 0.00012967680
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4418104
Pold_max = 1.4419920
den_err = 0.00011824601
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4417912
Pold_max = 1.4419599
den_err = 0.00010788303
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4417734
Pold_max = 1.4419300
den_err = 9.8477091e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4417570
Pold_max = 1.4419022
den_err = 8.9930840e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4417418
Pold_max = 1.4418765
den_err = 8.2160197e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4417277
Pold_max = 1.4418526
den_err = 7.5578464e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4417146
Pold_max = 1.4418304
den_err = 6.9498400e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4417026
Pold_max = 1.4418099
den_err = 6.3886984e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4416914
Pold_max = 1.4417908
den_err = 5.8712261e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4416811
Pold_max = 1.4417732
den_err = 5.3943587e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4416716
Pold_max = 1.4417568
den_err = 4.9551772e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4416628
Pold_max = 1.4417417
den_err = 4.5509178e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4416546
Pold_max = 1.4417277
den_err = 4.1789752e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4416470
Pold_max = 1.4417147
den_err = 3.8369039e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4416401
Pold_max = 1.4417027
den_err = 3.5224151e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4416336
Pold_max = 1.4416915
den_err = 3.2333733e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4416276
Pold_max = 1.4416812
den_err = 2.9677903e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4416221
Pold_max = 1.4416717
den_err = 2.7238189e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4416170
Pold_max = 1.4416629
den_err = 2.4997459e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4416122
Pold_max = 1.4416547
den_err = 2.2939847e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4416078
Pold_max = 1.4416472
den_err = 2.1050675e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4416038
Pold_max = 1.4416402
den_err = 1.9316385e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4416000
Pold_max = 1.4416337
den_err = 1.7724461e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4415966
Pold_max = 1.4416277
den_err = 1.6263361e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4415933
Pold_max = 1.4416222
den_err = 1.4922447e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4415904
Pold_max = 1.4416171
den_err = 1.3691922e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4415876
Pold_max = 1.4416123
den_err = 1.2562766e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4415850
Pold_max = 1.4416079
den_err = 1.1526683e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4415827
Pold_max = 1.4416039
den_err = 1.0576041e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4415805
Pold_max = 1.4416001
den_err = 9.7038259e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.6940000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1350000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -515.26630
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7930000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -515.54778
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7770000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.399
actual force: n=  0 MOL[i].f[n]=  0.0240635685261
all forces: n= 

s=  0 force(s,n)=  (0.0240635685261-0j)
s=  1 force(s,n)=  (0.0160512926149-0j)
actual force: n=  1 MOL[i].f[n]=  0.0108679018432
all forces: n= 

s=  0 force(s,n)=  (0.0108679018432-0j)
s=  1 force(s,n)=  (0.026305362766-0j)
actual force: n=  2 MOL[i].f[n]=  0.091456192766
all forces: n= 

s=  0 force(s,n)=  (0.091456192766-0j)
s=  1 force(s,n)=  (0.102215276749-0j)
actual force: n=  3 MOL[i].f[n]=  0.0533533323663
all forces: n= 

s=  0 force(s,n)=  (0.0533533323663-0j)
s=  1 force(s,n)=  (0.0635456727393-0j)
actual force: n=  4 MOL[i].f[n]=  0.0795618997331
all forces: n= 

s=  0 force(s,n)=  (0.0795618997331-0j)
s=  1 force(s,n)=  (0.0839805357036-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0393314265395
all forces: n= 

s=  0 force(s,n)=  (-0.0393314265395-0j)
s=  1 force(s,n)=  (-0.0392349837745-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0719433166153
all forces: n= 

s=  0 force(s,n)=  (-0.0719433166153-0j)
s=  1 force(s,n)=  (-0.0914849514242-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0457228330209
all forces: n= 

s=  0 force(s,n)=  (-0.0457228330209-0j)
s=  1 force(s,n)=  (-0.0499060133829-0j)
actual force: n=  8 MOL[i].f[n]=  0.0333116674372
all forces: n= 

s=  0 force(s,n)=  (0.0333116674372-0j)
s=  1 force(s,n)=  (0.038179048719-0j)
actual force: n=  9 MOL[i].f[n]=  0.078874608451
all forces: n= 

s=  0 force(s,n)=  (0.078874608451-0j)
s=  1 force(s,n)=  (0.0813876251522-0j)
actual force: n=  10 MOL[i].f[n]=  0.0635450163899
all forces: n= 

s=  0 force(s,n)=  (0.0635450163899-0j)
s=  1 force(s,n)=  (0.0536681144658-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0316042355742
all forces: n= 

s=  0 force(s,n)=  (-0.0316042355742-0j)
s=  1 force(s,n)=  (-0.0422142611852-0j)
actual force: n=  12 MOL[i].f[n]=  0.0110447053988
all forces: n= 

s=  0 force(s,n)=  (0.0110447053988-0j)
s=  1 force(s,n)=  (-0.000232054855885-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0297549015805
all forces: n= 

s=  0 force(s,n)=  (-0.0297549015805-0j)
s=  1 force(s,n)=  (-0.031391615165-0j)
actual force: n=  14 MOL[i].f[n]=  0.0149076899334
all forces: n= 

s=  0 force(s,n)=  (0.0149076899334-0j)
s=  1 force(s,n)=  (0.0168450775269-0j)
actual force: n=  15 MOL[i].f[n]=  -0.138805536604
all forces: n= 

s=  0 force(s,n)=  (-0.138805536604-0j)
s=  1 force(s,n)=  (-0.125015696444-0j)
actual force: n=  16 MOL[i].f[n]=  0.0096215640239
all forces: n= 

s=  0 force(s,n)=  (0.0096215640239-0j)
s=  1 force(s,n)=  (-0.00578492139941-0j)
actual force: n=  17 MOL[i].f[n]=  0.0239038522098
all forces: n= 

s=  0 force(s,n)=  (0.0239038522098-0j)
s=  1 force(s,n)=  (0.0173252007442-0j)
actual force: n=  18 MOL[i].f[n]=  0.00261656356139
all forces: n= 

s=  0 force(s,n)=  (0.00261656356139-0j)
s=  1 force(s,n)=  (0.00207374745843-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0133179436227
all forces: n= 

s=  0 force(s,n)=  (-0.0133179436227-0j)
s=  1 force(s,n)=  (-0.0125871392797-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0092520173513
all forces: n= 

s=  0 force(s,n)=  (-0.0092520173513-0j)
s=  1 force(s,n)=  (-0.00887316579702-0j)
actual force: n=  21 MOL[i].f[n]=  0.00472193308537
all forces: n= 

s=  0 force(s,n)=  (0.00472193308537-0j)
s=  1 force(s,n)=  (0.00401062330682-0j)
actual force: n=  22 MOL[i].f[n]=  0.0124933967572
all forces: n= 

s=  0 force(s,n)=  (0.0124933967572-0j)
s=  1 force(s,n)=  (0.0128461368976-0j)
actual force: n=  23 MOL[i].f[n]=  0.00753722978862
all forces: n= 

s=  0 force(s,n)=  (0.00753722978862-0j)
s=  1 force(s,n)=  (0.00771193538606-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0584760087257
all forces: n= 

s=  0 force(s,n)=  (-0.0584760087257-0j)
s=  1 force(s,n)=  (-0.0585691797598-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0423007217966
all forces: n= 

s=  0 force(s,n)=  (-0.0423007217966-0j)
s=  1 force(s,n)=  (-0.0420057631936-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00789912672522
all forces: n= 

s=  0 force(s,n)=  (-0.00789912672522-0j)
s=  1 force(s,n)=  (-0.0082820400082-0j)
actual force: n=  27 MOL[i].f[n]=  0.0245654773585
all forces: n= 

s=  0 force(s,n)=  (0.0245654773585-0j)
s=  1 force(s,n)=  (0.0232897965071-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0228180441987
all forces: n= 

s=  0 force(s,n)=  (-0.0228180441987-0j)
s=  1 force(s,n)=  (-0.0225445330106-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0245612908975
all forces: n= 

s=  0 force(s,n)=  (-0.0245612908975-0j)
s=  1 force(s,n)=  (-0.0251107222659-0j)
actual force: n=  30 MOL[i].f[n]=  0.0632410946757
all forces: n= 

s=  0 force(s,n)=  (0.0632410946757-0j)
s=  1 force(s,n)=  (0.0627712614158-0j)
actual force: n=  31 MOL[i].f[n]=  -0.0170343925791
all forces: n= 

s=  0 force(s,n)=  (-0.0170343925791-0j)
s=  1 force(s,n)=  (-0.0163661371398-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0804943096959
all forces: n= 

s=  0 force(s,n)=  (-0.0804943096959-0j)
s=  1 force(s,n)=  (-0.0812771357948-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0782551985602
all forces: n= 

s=  0 force(s,n)=  (-0.0782551985602-0j)
s=  1 force(s,n)=  (0.000601219780251-0j)
actual force: n=  34 MOL[i].f[n]=  0.0703283251323
all forces: n= 

s=  0 force(s,n)=  (0.0703283251323-0j)
s=  1 force(s,n)=  (0.0851692255841-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0675717169871
all forces: n= 

s=  0 force(s,n)=  (-0.0675717169871-0j)
s=  1 force(s,n)=  (0.00710900101227-0j)
actual force: n=  36 MOL[i].f[n]=  0.0243655111933
all forces: n= 

s=  0 force(s,n)=  (0.0243655111933-0j)
s=  1 force(s,n)=  (0.0149586772793-0j)
actual force: n=  37 MOL[i].f[n]=  -0.00995566117724
all forces: n= 

s=  0 force(s,n)=  (-0.00995566117724-0j)
s=  1 force(s,n)=  (-0.0139667106531-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0273021928655
all forces: n= 

s=  0 force(s,n)=  (-0.0273021928655-0j)
s=  1 force(s,n)=  (-0.0267518857221-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0168463684561
all forces: n= 

s=  0 force(s,n)=  (-0.0168463684561-0j)
s=  1 force(s,n)=  (-0.12662482359-0j)
actual force: n=  40 MOL[i].f[n]=  0.081386103941
all forces: n= 

s=  0 force(s,n)=  (0.081386103941-0j)
s=  1 force(s,n)=  (0.0708482166075-0j)
actual force: n=  41 MOL[i].f[n]=  0.164658668625
all forces: n= 

s=  0 force(s,n)=  (0.164658668625-0j)
s=  1 force(s,n)=  (0.102673603826-0j)
actual force: n=  42 MOL[i].f[n]=  0.069835013251
all forces: n= 

s=  0 force(s,n)=  (0.069835013251-0j)
s=  1 force(s,n)=  (0.0805504034496-0j)
actual force: n=  43 MOL[i].f[n]=  -0.14738083285
all forces: n= 

s=  0 force(s,n)=  (-0.14738083285-0j)
s=  1 force(s,n)=  (-0.147541706936-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0107316438629
all forces: n= 

s=  0 force(s,n)=  (-0.0107316438629-0j)
s=  1 force(s,n)=  (-0.0123887343907-0j)
actual force: n=  45 MOL[i].f[n]=  0.0144907837812
all forces: n= 

s=  0 force(s,n)=  (0.0144907837812-0j)
s=  1 force(s,n)=  (0.11565624776-0j)
actual force: n=  46 MOL[i].f[n]=  0.0846869536696
all forces: n= 

s=  0 force(s,n)=  (0.0846869536696-0j)
s=  1 force(s,n)=  (0.0513439662208-0j)
actual force: n=  47 MOL[i].f[n]=  -0.00812853241625
all forces: n= 

s=  0 force(s,n)=  (-0.00812853241625-0j)
s=  1 force(s,n)=  (-0.00216761120716-0j)
actual force: n=  48 MOL[i].f[n]=  0.0477529370978
all forces: n= 

s=  0 force(s,n)=  (0.0477529370978-0j)
s=  1 force(s,n)=  (-0.00984119959677-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0705536569698
all forces: n= 

s=  0 force(s,n)=  (-0.0705536569698-0j)
s=  1 force(s,n)=  (-0.0163986537501-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0938322455827
all forces: n= 

s=  0 force(s,n)=  (-0.0938322455827-0j)
s=  1 force(s,n)=  (-0.102816099949-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0757859205118
all forces: n= 

s=  0 force(s,n)=  (-0.0757859205118-0j)
s=  1 force(s,n)=  (-0.0892999260048-0j)
actual force: n=  52 MOL[i].f[n]=  -0.025779526873
all forces: n= 

s=  0 force(s,n)=  (-0.025779526873-0j)
s=  1 force(s,n)=  (-0.0141292346042-0j)
actual force: n=  53 MOL[i].f[n]=  0.0187444101909
all forces: n= 

s=  0 force(s,n)=  (0.0187444101909-0j)
s=  1 force(s,n)=  (0.00849075702307-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0716497979025
all forces: n= 

s=  0 force(s,n)=  (-0.0716497979025-0j)
s=  1 force(s,n)=  (-0.0535992077348-0j)
actual force: n=  55 MOL[i].f[n]=  0.0249461788212
all forces: n= 

s=  0 force(s,n)=  (0.0249461788212-0j)
s=  1 force(s,n)=  (0.015967035583-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0460650470731
all forces: n= 

s=  0 force(s,n)=  (-0.0460650470731-0j)
s=  1 force(s,n)=  (-0.0517805283051-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0426509168569
all forces: n= 

s=  0 force(s,n)=  (-0.0426509168569-0j)
s=  1 force(s,n)=  (-0.0364432275491-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00969273218138
all forces: n= 

s=  0 force(s,n)=  (-0.00969273218138-0j)
s=  1 force(s,n)=  (-0.0182369369992-0j)
actual force: n=  59 MOL[i].f[n]=  0.084456533101
all forces: n= 

s=  0 force(s,n)=  (0.084456533101-0j)
s=  1 force(s,n)=  (0.0776208821684-0j)
actual force: n=  60 MOL[i].f[n]=  -0.00737576583656
all forces: n= 

s=  0 force(s,n)=  (-0.00737576583656-0j)
s=  1 force(s,n)=  (0.0409484588043-0j)
actual force: n=  61 MOL[i].f[n]=  0.053053470263
all forces: n= 

s=  0 force(s,n)=  (0.053053470263-0j)
s=  1 force(s,n)=  (0.0277439421632-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0776144509741
all forces: n= 

s=  0 force(s,n)=  (-0.0776144509741-0j)
s=  1 force(s,n)=  (-0.0559845384913-0j)
actual force: n=  63 MOL[i].f[n]=  0.0105302949214
all forces: n= 

s=  0 force(s,n)=  (0.0105302949214-0j)
s=  1 force(s,n)=  (0.00470822969922-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0357813977415
all forces: n= 

s=  0 force(s,n)=  (-0.0357813977415-0j)
s=  1 force(s,n)=  (-0.0256158949103-0j)
actual force: n=  65 MOL[i].f[n]=  0.00800076524468
all forces: n= 

s=  0 force(s,n)=  (0.00800076524468-0j)
s=  1 force(s,n)=  (0.00418655442512-0j)
actual force: n=  66 MOL[i].f[n]=  0.170062112957
all forces: n= 

s=  0 force(s,n)=  (0.170062112957-0j)
s=  1 force(s,n)=  (0.11533457798-0j)
actual force: n=  67 MOL[i].f[n]=  -0.041137684599
all forces: n= 

s=  0 force(s,n)=  (-0.041137684599-0j)
s=  1 force(s,n)=  (-0.0271479788196-0j)
actual force: n=  68 MOL[i].f[n]=  0.0413755593625
all forces: n= 

s=  0 force(s,n)=  (0.0413755593625-0j)
s=  1 force(s,n)=  (0.0390402959183-0j)
actual force: n=  69 MOL[i].f[n]=  0.0214841533381
all forces: n= 

s=  0 force(s,n)=  (0.0214841533381-0j)
s=  1 force(s,n)=  (0.0234697436854-0j)
actual force: n=  70 MOL[i].f[n]=  0.0182627062132
all forces: n= 

s=  0 force(s,n)=  (0.0182627062132-0j)
s=  1 force(s,n)=  (0.0110429040923-0j)
actual force: n=  71 MOL[i].f[n]=  0.0141014503629
all forces: n= 

s=  0 force(s,n)=  (0.0141014503629-0j)
s=  1 force(s,n)=  (0.0125114449972-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0191221123137
all forces: n= 

s=  0 force(s,n)=  (-0.0191221123137-0j)
s=  1 force(s,n)=  (-0.0192053307658-0j)
actual force: n=  73 MOL[i].f[n]=  0.0149218914777
all forces: n= 

s=  0 force(s,n)=  (0.0149218914777-0j)
s=  1 force(s,n)=  (0.00916197753477-0j)
actual force: n=  74 MOL[i].f[n]=  0.0129379606381
all forces: n= 

s=  0 force(s,n)=  (0.0129379606381-0j)
s=  1 force(s,n)=  (0.0133429028161-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0400911475796
all forces: n= 

s=  0 force(s,n)=  (-0.0400911475796-0j)
s=  1 force(s,n)=  (-0.0390419799066-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0124450790748
all forces: n= 

s=  0 force(s,n)=  (-0.0124450790748-0j)
s=  1 force(s,n)=  (-0.00445417837552-0j)
actual force: n=  77 MOL[i].f[n]=  0.00899625688542
all forces: n= 

s=  0 force(s,n)=  (0.00899625688542-0j)
s=  1 force(s,n)=  (0.00962972557906-0j)
half  4.57749591094 -7.01649416509 0.0533533323663 -113.519229475
end  4.57749591094 -6.48296084142 0.0533533323663 0.169396222741
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.57749591094 -6.48296084142 0.0533533323663
n= 0 D(0,1,n)=  -19.3104469354
n= 1 D(0,1,n)=  -20.0348203539
n= 2 D(0,1,n)=  -14.6710750122
n= 3 D(0,1,n)=  4.63535893696
n= 4 D(0,1,n)=  6.45066248626
n= 5 D(0,1,n)=  6.23518978629
n= 6 D(0,1,n)=  -14.808331814
n= 7 D(0,1,n)=  -7.36459606938
n= 8 D(0,1,n)=  5.64054682851
n= 9 D(0,1,n)=  22.9769853417
n= 10 D(0,1,n)=  -9.32836731636
n= 11 D(0,1,n)=  6.85009944495
n= 12 D(0,1,n)=  -15.8234856865
n= 13 D(0,1,n)=  16.3716294264
n= 14 D(0,1,n)=  14.7618991019
n= 15 D(0,1,n)=  4.4615401526
n= 16 D(0,1,n)=  -8.92074030574
n= 17 D(0,1,n)=  -22.0720711289
n= 18 D(0,1,n)=  3.55781699951
n= 19 D(0,1,n)=  8.13104566463
n= 20 D(0,1,n)=  3.86341940892
n= 21 D(0,1,n)=  -0.120163438945
n= 22 D(0,1,n)=  0.513930586048
n= 23 D(0,1,n)=  0.488113080413
n= 24 D(0,1,n)=  -2.36668149284
n= 25 D(0,1,n)=  2.13834806413
n= 26 D(0,1,n)=  0.590827873906
n= 27 D(0,1,n)=  2.75282755261
n= 28 D(0,1,n)=  1.80433777961
n= 29 D(0,1,n)=  -0.591793014976
n= 30 D(0,1,n)=  6.74368484938
n= 31 D(0,1,n)=  1.92920579206
n= 32 D(0,1,n)=  7.71633447211
n= 33 D(0,1,n)=  9.97766614918
n= 34 D(0,1,n)=  15.8098087843
n= 35 D(0,1,n)=  4.23161197528
n= 36 D(0,1,n)=  2.06681041147
n= 37 D(0,1,n)=  0.276884806393
n= 38 D(0,1,n)=  -2.79888139364
n= 39 D(0,1,n)=  5.1217461224
n= 40 D(0,1,n)=  -5.53391068573
n= 41 D(0,1,n)=  -12.0333348118
n= 42 D(0,1,n)=  -0.333902047854
n= 43 D(0,1,n)=  -1.41725521468
n= 44 D(0,1,n)=  0.187108384535
n= 45 D(0,1,n)=  7.66008725646
n= 46 D(0,1,n)=  4.48870017526
n= 47 D(0,1,n)=  4.55892318243
n= 48 D(0,1,n)=  -12.7858588069
n= 49 D(0,1,n)=  3.52095060662
n= 50 D(0,1,n)=  -29.7240947608
n= 51 D(0,1,n)=  0.62604375045
n= 52 D(0,1,n)=  -5.29405545325
n= 53 D(0,1,n)=  5.71909125485
n= 54 D(0,1,n)=  -1.41403809708
n= 55 D(0,1,n)=  -4.80588316903
n= 56 D(0,1,n)=  23.8607862304
n= 57 D(0,1,n)=  -4.84561367398
n= 58 D(0,1,n)=  -5.39801109198
n= 59 D(0,1,n)=  16.0973170418
n= 60 D(0,1,n)=  7.25706558321
n= 61 D(0,1,n)=  0.489601121553
n= 62 D(0,1,n)=  -11.1158840257
n= 63 D(0,1,n)=  -8.75466068081
n= 64 D(0,1,n)=  -0.707310449416
n= 65 D(0,1,n)=  -2.86624019685
n= 66 D(0,1,n)=  11.6952905774
n= 67 D(0,1,n)=  4.50147716261
n= 68 D(0,1,n)=  -1.90459988604
n= 69 D(0,1,n)=  -7.71757662024
n= 70 D(0,1,n)=  3.10307005512
n= 71 D(0,1,n)=  -3.23343192529
n= 72 D(0,1,n)=  0.0508611832713
n= 73 D(0,1,n)=  -0.385793495849
n= 74 D(0,1,n)=  0.518531153478
n= 75 D(0,1,n)=  -1.30302557202
n= 76 D(0,1,n)=  -0.338908905587
n= 77 D(0,1,n)=  -0.308393063625
v=  [0.00014059395871410417, -0.00055690803807808469, -0.00038877371736655155, -0.00027173351880753146, 0.00043819481100234345, -0.00097013911637854056, -0.00071872527712388452, -0.0004247972210884926, 0.00082740234613195814, -3.6000366886377094e-05, -0.00070911878629323268, 0.00078425938702622198, -1.6776574759001145e-05, 0.00027221539219216375, 0.0002721906364035856, -0.00042950208888295336, 0.00072892092432329258, 0.00020682378589776719, 0.0027570171792334996, -0.00047575074688486672, -0.0012296918496717719, 3.765186546160027e-05, 0.0017801848588921072, 0.00082532929210924822, -0.0009665629943738978, -4.1153669104170945e-05, -0.0045127664325135984, 0.00092870535924656852, -0.0011644542832374557, -0.00021827220539025438, 0.0029099558122210041, -0.00073653310123525037, -7.9832635403173481e-05, 0.00045765979371341754, -0.0003352173787990677, -0.00049396483959015115, 0.0034190879683080318, 0.0007671045925678752, 0.00034873073932570092, -0.00034259561764869115, 2.817348431083811e-05, 0.00026911205644596553, -0.0010053390198922329, 0.00099681254141710074, -0.00023144187773826825, 0.0002237434219189208, 0.00018085326981787648, 0.00029494172434426985, -1.2864687591581441e-05, 7.3603793368234003e-05, -0.00028658913173133381, -0.00062169428217595882, -0.00026215994001678916, 0.00054673052467661199, 0.00083643670463712835, -8.7783119683819871e-05, 4.6865789021565707e-06, -0.001335965542834192, 0.0013807919252179477, 0.00076869139830655598, -0.00030522365967355436, -0.0003277141851204113, -0.00060634737066744653, 0.0020726342138085723, 0.00080025383922769516, -0.0023522278013576592, 0.00021694869061641384, 0.00074282879118636421, 0.00019863580742008848, 0.0019478532816607453, 0.0010017352178764347, 0.00072913479762891148, 4.9904575455183656e-05, -0.0010412155987565047, -0.00060630547204464341, -0.00055982430925797383, 0.00018706598574907727, -0.00084841898847138957]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999882
Pold_max = 1.9999922
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999922
den_err = 1.9999041
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999926
Pold_max = 1.9999882
den_err = 1.9999846
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999918
Pold_max = 1.9999926
den_err = 1.9999961
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999932
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999918
Pold_max = 1.9999918
den_err = 1.9999932
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999857
Pold_max = 1.9999997
den_err = 0.39999864
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999105
Pold_max = 1.6007035
den_err = 0.31999308
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8925330
Pold_max = 1.4585061
den_err = 0.25598098
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5118698
Pold_max = 1.3753859
den_err = 0.18294579
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.4889860
Pold_max = 1.3352045
den_err = 0.12801997
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4763449
Pold_max = 1.3122295
den_err = 0.10309280
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4677232
Pold_max = 1.3426778
den_err = 0.082777192
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4616992
Pold_max = 1.3694112
den_err = 0.067049690
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4574130
Pold_max = 1.3890736
den_err = 0.054155157
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4543148
Pold_max = 1.4035987
den_err = 0.043663929
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4520418
Pold_max = 1.4143616
den_err = 0.035165084
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4503494
Pold_max = 1.4223522
den_err = 0.028298301
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4490703
Pold_max = 1.4282901
den_err = 0.022759393
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4480881
Pold_max = 1.4327020
den_err = 0.018296474
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4473214
Pold_max = 1.4359757
den_err = 0.014703197
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4467124
Pold_max = 1.4383981
den_err = 0.011811604
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4462202
Pold_max = 1.4401828
den_err = 0.0094855323
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4458151
Pold_max = 1.4414887
den_err = 0.0076148886
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4454758
Pold_max = 1.4424350
den_err = 0.0063092632
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4451870
Pold_max = 1.4431110
den_err = 0.0052738250
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4449373
Pold_max = 1.4435840
den_err = 0.0044267090
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4447184
Pold_max = 1.4439046
den_err = 0.0037306678
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4445242
Pold_max = 1.4441111
den_err = 0.0031572600
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4443503
Pold_max = 1.4442326
den_err = 0.0026835199
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4441931
Pold_max = 1.4442909
den_err = 0.0022908983
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4440501
Pold_max = 1.4443028
den_err = 0.0019644067
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4439193
Pold_max = 1.4442808
den_err = 0.0016919272
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4437992
Pold_max = 1.4442347
den_err = 0.0014636550
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4436885
Pold_max = 1.4441716
den_err = 0.0012716502
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4435863
Pold_max = 1.4440971
den_err = 0.0011094759
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4434917
Pold_max = 1.4440154
den_err = 0.00097190764
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4434042
Pold_max = 1.4439296
den_err = 0.00085469836
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4433230
Pold_max = 1.4438420
den_err = 0.00075439027
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4432477
Pold_max = 1.4437544
den_err = 0.00066816283
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4431778
Pold_max = 1.4436681
den_err = 0.00059371054
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4431130
Pold_max = 1.4435841
den_err = 0.00052914455
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4430529
Pold_max = 1.4435028
den_err = 0.00047291341
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4429971
Pold_max = 1.4434248
den_err = 0.00042373927
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4429453
Pold_max = 1.4433504
den_err = 0.00038056641
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4428974
Pold_max = 1.4432798
den_err = 0.00034251979
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4428529
Pold_max = 1.4432129
den_err = 0.00030887159
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4428117
Pold_max = 1.4431498
den_err = 0.00027901417
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4427735
Pold_max = 1.4430904
den_err = 0.00025243823
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4427381
Pold_max = 1.4430347
den_err = 0.00022871517
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4427054
Pold_max = 1.4429824
den_err = 0.00020748271
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4426751
Pold_max = 1.4429336
den_err = 0.00018843338
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4426470
Pold_max = 1.4428879
den_err = 0.00017130496
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4426210
Pold_max = 1.4428454
den_err = 0.00015587291
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4425970
Pold_max = 1.4428057
den_err = 0.00014194404
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4425747
Pold_max = 1.4427688
den_err = 0.00012935141
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4425541
Pold_max = 1.4427344
den_err = 0.00011795013
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4425351
Pold_max = 1.4427025
den_err = 0.00010761392
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4425175
Pold_max = 1.4426728
den_err = 9.8232287e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4425012
Pold_max = 1.4426453
den_err = 8.9708130e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4424862
Pold_max = 1.4426197
den_err = 8.1955839e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4424722
Pold_max = 1.4425960
den_err = 7.4899652e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4424594
Pold_max = 1.4425740
den_err = 6.8675884e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4424475
Pold_max = 1.4425537
den_err = 6.3135210e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4424365
Pold_max = 1.4425348
den_err = 5.8025202e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4424263
Pold_max = 1.4425173
den_err = 5.3315719e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4424169
Pold_max = 1.4425012
den_err = 4.8978042e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4424082
Pold_max = 1.4424862
den_err = 4.4984958e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4424001
Pold_max = 1.4424723
den_err = 4.1310807e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4423927
Pold_max = 1.4424595
den_err = 3.7931491e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4423858
Pold_max = 1.4424476
den_err = 3.4824455e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4423795
Pold_max = 1.4424366
den_err = 3.1968642e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4423736
Pold_max = 1.4424265
den_err = 2.9344448e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4423681
Pold_max = 1.4424171
den_err = 2.6933654e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4423631
Pold_max = 1.4424084
den_err = 2.4719358e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4423585
Pold_max = 1.4424003
den_err = 2.2685907e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4423542
Pold_max = 1.4423929
den_err = 2.0818817e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4423502
Pold_max = 1.4423860
den_err = 1.9104707e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4423465
Pold_max = 1.4423796
den_err = 1.7531225e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4423431
Pold_max = 1.4423737
den_err = 1.6086976e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4423399
Pold_max = 1.4423683
den_err = 1.4761459e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4423370
Pold_max = 1.4423633
den_err = 1.3545000e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4423343
Pold_max = 1.4423586
den_err = 1.2428696e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4423318
Pold_max = 1.4423543
den_err = 1.1404352e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4423295
Pold_max = 1.4423503
den_err = 1.0464434e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4423274
Pold_max = 1.4423466
den_err = 9.6020124e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.078000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Ground state calculations, time = 5.6940000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1040000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -515.40438
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7610000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -515.67555
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 2.7780000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.337
actual force: n=  0 MOL[i].f[n]=  0.0392285131978
all forces: n= 

s=  0 force(s,n)=  (0.0392285131978-0j)
s=  1 force(s,n)=  (0.0347122009302-0j)
actual force: n=  1 MOL[i].f[n]=  0.0586909657604
all forces: n= 

s=  0 force(s,n)=  (0.0586909657604-0j)
s=  1 force(s,n)=  (0.0647845117262-0j)
actual force: n=  2 MOL[i].f[n]=  0.107161657144
all forces: n= 

s=  0 force(s,n)=  (0.107161657144-0j)
s=  1 force(s,n)=  (0.112014007113-0j)
actual force: n=  3 MOL[i].f[n]=  0.0352446457834
all forces: n= 

s=  0 force(s,n)=  (0.0352446457834-0j)
s=  1 force(s,n)=  (0.040051459387-0j)
actual force: n=  4 MOL[i].f[n]=  0.0858715128501
all forces: n= 

s=  0 force(s,n)=  (0.0858715128501-0j)
s=  1 force(s,n)=  (0.0886776607102-0j)
actual force: n=  5 MOL[i].f[n]=  -0.012519966631
all forces: n= 

s=  0 force(s,n)=  (-0.012519966631-0j)
s=  1 force(s,n)=  (-0.0113547338391-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0236448575426
all forces: n= 

s=  0 force(s,n)=  (-0.0236448575426-0j)
s=  1 force(s,n)=  (-0.0392366697893-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0355101295718
all forces: n= 

s=  0 force(s,n)=  (-0.0355101295718-0j)
s=  1 force(s,n)=  (-0.0422450231361-0j)
actual force: n=  8 MOL[i].f[n]=  0.00117960715983
all forces: n= 

s=  0 force(s,n)=  (0.00117960715983-0j)
s=  1 force(s,n)=  (0.000394557353013-0j)
actual force: n=  9 MOL[i].f[n]=  0.0803856579265
all forces: n= 

s=  0 force(s,n)=  (0.0803856579265-0j)
s=  1 force(s,n)=  (0.082302354624-0j)
actual force: n=  10 MOL[i].f[n]=  0.0646453864859
all forces: n= 

s=  0 force(s,n)=  (0.0646453864859-0j)
s=  1 force(s,n)=  (0.0602439115856-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0415439911075
all forces: n= 

s=  0 force(s,n)=  (-0.0415439911075-0j)
s=  1 force(s,n)=  (-0.046560719076-0j)
actual force: n=  12 MOL[i].f[n]=  0.00135141266961
all forces: n= 

s=  0 force(s,n)=  (0.00135141266961-0j)
s=  1 force(s,n)=  (-0.00431862436141-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0385592436764
all forces: n= 

s=  0 force(s,n)=  (-0.0385592436764-0j)
s=  1 force(s,n)=  (-0.0398117227132-0j)
actual force: n=  14 MOL[i].f[n]=  0.0131385049998
all forces: n= 

s=  0 force(s,n)=  (0.0131385049998-0j)
s=  1 force(s,n)=  (0.0142739686087-0j)
actual force: n=  15 MOL[i].f[n]=  -0.10607164641
all forces: n= 

s=  0 force(s,n)=  (-0.10607164641-0j)
s=  1 force(s,n)=  (-0.0992299011828-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0242759650909
all forces: n= 

s=  0 force(s,n)=  (-0.0242759650909-0j)
s=  1 force(s,n)=  (-0.0305805167661-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0291116203089
all forces: n= 

s=  0 force(s,n)=  (-0.0291116203089-0j)
s=  1 force(s,n)=  (-0.03224495214-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0147697445393
all forces: n= 

s=  0 force(s,n)=  (-0.0147697445393-0j)
s=  1 force(s,n)=  (-0.0151987184667-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0297025702837
all forces: n= 

s=  0 force(s,n)=  (-0.0297025702837-0j)
s=  1 force(s,n)=  (-0.0292792343507-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00662812556595
all forces: n= 

s=  0 force(s,n)=  (-0.00662812556595-0j)
s=  1 force(s,n)=  (-0.00618108422908-0j)
actual force: n=  21 MOL[i].f[n]=  0.00140682911044
all forces: n= 

s=  0 force(s,n)=  (0.00140682911044-0j)
s=  1 force(s,n)=  (0.000733776854571-0j)
actual force: n=  22 MOL[i].f[n]=  -0.011551745193
all forces: n= 

s=  0 force(s,n)=  (-0.011551745193-0j)
s=  1 force(s,n)=  (-0.0114255763663-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0137759705175
all forces: n= 

s=  0 force(s,n)=  (-0.0137759705175-0j)
s=  1 force(s,n)=  (-0.0136154915199-0j)
actual force: n=  24 MOL[i].f[n]=  -0.053151317154
all forces: n= 

s=  0 force(s,n)=  (-0.053151317154-0j)
s=  1 force(s,n)=  (-0.0532045235143-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0385555417536
all forces: n= 

s=  0 force(s,n)=  (-0.0385555417536-0j)
s=  1 force(s,n)=  (-0.0383365146221-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00523857417129
all forces: n= 

s=  0 force(s,n)=  (-0.00523857417129-0j)
s=  1 force(s,n)=  (-0.00550498224178-0j)
actual force: n=  27 MOL[i].f[n]=  0.0276756538388
all forces: n= 

s=  0 force(s,n)=  (0.0276756538388-0j)
s=  1 force(s,n)=  (0.0269491219553-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0151502172465
all forces: n= 

s=  0 force(s,n)=  (-0.0151502172465-0j)
s=  1 force(s,n)=  (-0.0149596707849-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0156201076917
all forces: n= 

s=  0 force(s,n)=  (-0.0156201076917-0j)
s=  1 force(s,n)=  (-0.015920107446-0j)
actual force: n=  30 MOL[i].f[n]=  0.0345218472768
all forces: n= 

s=  0 force(s,n)=  (0.0345218472768-0j)
s=  1 force(s,n)=  (0.034393949484-0j)
actual force: n=  31 MOL[i].f[n]=  -0.0140165889835
all forces: n= 

s=  0 force(s,n)=  (-0.0140165889835-0j)
s=  1 force(s,n)=  (-0.0138273551493-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0459584128152
all forces: n= 

s=  0 force(s,n)=  (-0.0459584128152-0j)
s=  1 force(s,n)=  (-0.0461972255245-0j)
actual force: n=  33 MOL[i].f[n]=  -0.102845681516
all forces: n= 

s=  0 force(s,n)=  (-0.102845681516-0j)
s=  1 force(s,n)=  (-0.0270448481999-0j)
actual force: n=  34 MOL[i].f[n]=  0.0746021703731
all forces: n= 

s=  0 force(s,n)=  (0.0746021703731-0j)
s=  1 force(s,n)=  (0.0902073873968-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0367721304019
all forces: n= 

s=  0 force(s,n)=  (-0.0367721304019-0j)
s=  1 force(s,n)=  (0.0363906921563-0j)
actual force: n=  36 MOL[i].f[n]=  0.0185171139737
all forces: n= 

s=  0 force(s,n)=  (0.0185171139737-0j)
s=  1 force(s,n)=  (0.00997344052759-0j)
actual force: n=  37 MOL[i].f[n]=  -0.00751560469308
all forces: n= 

s=  0 force(s,n)=  (-0.00751560469308-0j)
s=  1 force(s,n)=  (-0.0121465800951-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0278028958003
all forces: n= 

s=  0 force(s,n)=  (-0.0278028958003-0j)
s=  1 force(s,n)=  (-0.0277489933363-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0204244258407
all forces: n= 

s=  0 force(s,n)=  (-0.0204244258407-0j)
s=  1 force(s,n)=  (-0.129761991456-0j)
actual force: n=  40 MOL[i].f[n]=  0.100243747044
all forces: n= 

s=  0 force(s,n)=  (0.100243747044-0j)
s=  1 force(s,n)=  (0.0922176779769-0j)
actual force: n=  41 MOL[i].f[n]=  0.164399437135
all forces: n= 

s=  0 force(s,n)=  (0.164399437135-0j)
s=  1 force(s,n)=  (0.108086428779-0j)
actual force: n=  42 MOL[i].f[n]=  0.0794873652729
all forces: n= 

s=  0 force(s,n)=  (0.0794873652729-0j)
s=  1 force(s,n)=  (0.0905464451218-0j)
actual force: n=  43 MOL[i].f[n]=  -0.170320669488
all forces: n= 

s=  0 force(s,n)=  (-0.170320669488-0j)
s=  1 force(s,n)=  (-0.172312300084-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0159833228387
all forces: n= 

s=  0 force(s,n)=  (-0.0159833228387-0j)
s=  1 force(s,n)=  (-0.019154001344-0j)
actual force: n=  45 MOL[i].f[n]=  0.00212208683049
all forces: n= 

s=  0 force(s,n)=  (0.00212208683049-0j)
s=  1 force(s,n)=  (0.112097889666-0j)
actual force: n=  46 MOL[i].f[n]=  0.0845864746877
all forces: n= 

s=  0 force(s,n)=  (0.0845864746877-0j)
s=  1 force(s,n)=  (0.0405686241509-0j)
actual force: n=  47 MOL[i].f[n]=  -0.00906678588371
all forces: n= 

s=  0 force(s,n)=  (-0.00906678588371-0j)
s=  1 force(s,n)=  (-0.0184283846242-0j)
actual force: n=  48 MOL[i].f[n]=  0.0587755315738
all forces: n= 

s=  0 force(s,n)=  (0.0587755315738-0j)
s=  1 force(s,n)=  (-0.0183987390986-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0691349317891
all forces: n= 

s=  0 force(s,n)=  (-0.0691349317891-0j)
s=  1 force(s,n)=  (-0.0115963351332-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0898998403573
all forces: n= 

s=  0 force(s,n)=  (-0.0898998403573-0j)
s=  1 force(s,n)=  (-0.0906554902086-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0347370593679
all forces: n= 

s=  0 force(s,n)=  (-0.0347370593679-0j)
s=  1 force(s,n)=  (-0.0561032266675-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0113053008106
all forces: n= 

s=  0 force(s,n)=  (-0.0113053008106-0j)
s=  1 force(s,n)=  (0.00386947219038-0j)
actual force: n=  53 MOL[i].f[n]=  0.00439418027396
all forces: n= 

s=  0 force(s,n)=  (0.00439418027396-0j)
s=  1 force(s,n)=  (0.0167099648586-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0642044101762
all forces: n= 

s=  0 force(s,n)=  (-0.0642044101762-0j)
s=  1 force(s,n)=  (-0.037515476886-0j)
actual force: n=  55 MOL[i].f[n]=  0.0282545920564
all forces: n= 

s=  0 force(s,n)=  (0.0282545920564-0j)
s=  1 force(s,n)=  (0.0196265518785-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0344607927738
all forces: n= 

s=  0 force(s,n)=  (-0.0344607927738-0j)
s=  1 force(s,n)=  (-0.0619188525873-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0398646367609
all forces: n= 

s=  0 force(s,n)=  (-0.0398646367609-0j)
s=  1 force(s,n)=  (-0.0335187521884-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0102259109873
all forces: n= 

s=  0 force(s,n)=  (-0.0102259109873-0j)
s=  1 force(s,n)=  (-0.0173989288322-0j)
actual force: n=  59 MOL[i].f[n]=  0.0764225406542
all forces: n= 

s=  0 force(s,n)=  (0.0764225406542-0j)
s=  1 force(s,n)=  (0.070386890747-0j)
actual force: n=  60 MOL[i].f[n]=  -0.00738177236882
all forces: n= 

s=  0 force(s,n)=  (-0.00738177236882-0j)
s=  1 force(s,n)=  (0.0566797892084-0j)
actual force: n=  61 MOL[i].f[n]=  0.0514680054461
all forces: n= 

s=  0 force(s,n)=  (0.0514680054461-0j)
s=  1 force(s,n)=  (0.0258199800186-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0549951799342
all forces: n= 

s=  0 force(s,n)=  (-0.0549951799342-0j)
s=  1 force(s,n)=  (-0.042626328308-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0161570655344
all forces: n= 

s=  0 force(s,n)=  (-0.0161570655344-0j)
s=  1 force(s,n)=  (-0.0223601085453-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0483139647197
all forces: n= 

s=  0 force(s,n)=  (-0.0483139647197-0j)
s=  1 force(s,n)=  (-0.038403855387-0j)
actual force: n=  65 MOL[i].f[n]=  0.00646308598346
all forces: n= 

s=  0 force(s,n)=  (0.00646308598346-0j)
s=  1 force(s,n)=  (0.00299347302924-0j)
actual force: n=  66 MOL[i].f[n]=  0.165323277382
all forces: n= 

s=  0 force(s,n)=  (0.165323277382-0j)
s=  1 force(s,n)=  (0.104660687494-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0454021159527
all forces: n= 

s=  0 force(s,n)=  (-0.0454021159527-0j)
s=  1 force(s,n)=  (-0.0312542711819-0j)
actual force: n=  68 MOL[i].f[n]=  0.0306082436184
all forces: n= 

s=  0 force(s,n)=  (0.0306082436184-0j)
s=  1 force(s,n)=  (0.0421249963237-0j)
actual force: n=  69 MOL[i].f[n]=  0.0035255259013
all forces: n= 

s=  0 force(s,n)=  (0.0035255259013-0j)
s=  1 force(s,n)=  (0.0055249316005-0j)
actual force: n=  70 MOL[i].f[n]=  0.0163159165986
all forces: n= 

s=  0 force(s,n)=  (0.0163159165986-0j)
s=  1 force(s,n)=  (0.00843444144462-0j)
actual force: n=  71 MOL[i].f[n]=  0.00739830689943
all forces: n= 

s=  0 force(s,n)=  (0.00739830689943-0j)
s=  1 force(s,n)=  (0.00556274433356-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0204226277774
all forces: n= 

s=  0 force(s,n)=  (-0.0204226277774-0j)
s=  1 force(s,n)=  (-0.0203451586549-0j)
actual force: n=  73 MOL[i].f[n]=  0.0156246824995
all forces: n= 

s=  0 force(s,n)=  (0.0156246824995-0j)
s=  1 force(s,n)=  (0.0105915723551-0j)
actual force: n=  74 MOL[i].f[n]=  0.0114897164972
all forces: n= 

s=  0 force(s,n)=  (0.0114897164972-0j)
s=  1 force(s,n)=  (0.0117698027898-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0438902157482
all forces: n= 

s=  0 force(s,n)=  (-0.0438902157482-0j)
s=  1 force(s,n)=  (-0.0423893078413-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0107629535616
all forces: n= 

s=  0 force(s,n)=  (-0.0107629535616-0j)
s=  1 force(s,n)=  (-0.00146390683158-0j)
actual force: n=  77 MOL[i].f[n]=  0.0167224364337
all forces: n= 

s=  0 force(s,n)=  (0.0167224364337-0j)
s=  1 force(s,n)=  (0.0174038203328-0j)
half  4.57206124057 -5.94942751776 0.0352446457834 -113.525230591
end  4.57206124057 -5.59698105993 0.0352446457834 0.17542473231
Hopping probability matrix = 

     0.50978647     0.49021353
     0.41780656     0.58219344
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.57206124057 -5.5506339588 0.0352446457834
n= 0 D(0,1,n)=  8.98752933504
n= 1 D(0,1,n)=  3.38726953534
n= 2 D(0,1,n)=  -8.72225102581
n= 3 D(0,1,n)=  0.942693630812
n= 4 D(0,1,n)=  3.66457145227
n= 5 D(0,1,n)=  9.62892302922
n= 6 D(0,1,n)=  -4.11358284598
n= 7 D(0,1,n)=  -14.4766258168
n= 8 D(0,1,n)=  -9.71443987661
n= 9 D(0,1,n)=  8.01160790862
n= 10 D(0,1,n)=  -11.2811243836
n= 11 D(0,1,n)=  -4.69388126796
n= 12 D(0,1,n)=  -15.9767661545
n= 13 D(0,1,n)=  -7.37442958682
n= 14 D(0,1,n)=  -17.826485275
n= 15 D(0,1,n)=  9.51227584217
n= 16 D(0,1,n)=  5.2308253422
n= 17 D(0,1,n)=  14.689289417
n= 18 D(0,1,n)=  3.33430328852
n= 19 D(0,1,n)=  3.22464249454
n= 20 D(0,1,n)=  -1.73564449484
n= 21 D(0,1,n)=  -0.328865142594
n= 22 D(0,1,n)=  0.011492783694
n= 23 D(0,1,n)=  0.358924693999
n= 24 D(0,1,n)=  0.33472772709
n= 25 D(0,1,n)=  0.361556284449
n= 26 D(0,1,n)=  0.452530800176
n= 27 D(0,1,n)=  0.590765509693
n= 28 D(0,1,n)=  -0.938436049239
n= 29 D(0,1,n)=  -3.38842345797
n= 30 D(0,1,n)=  -1.22843067948
n= 31 D(0,1,n)=  3.02556411122
n= 32 D(0,1,n)=  10.5608626527
n= 33 D(0,1,n)=  -8.35373378462
n= 34 D(0,1,n)=  7.86987643238
n= 35 D(0,1,n)=  23.9851269517
n= 36 D(0,1,n)=  -1.27611805696
n= 37 D(0,1,n)=  -9.82032346555
n= 38 D(0,1,n)=  0.921318030976
n= 39 D(0,1,n)=  -3.06600044301
n= 40 D(0,1,n)=  17.0799862716
n= 41 D(0,1,n)=  -13.3702488445
n= 42 D(0,1,n)=  -0.252929043415
n= 43 D(0,1,n)=  -0.451572519603
n= 44 D(0,1,n)=  0.163906957554
n= 45 D(0,1,n)=  3.32574222419
n= 46 D(0,1,n)=  -3.21121329051
n= 47 D(0,1,n)=  1.76402096612
n= 48 D(0,1,n)=  19.732196872
n= 49 D(0,1,n)=  -6.26862886185
n= 50 D(0,1,n)=  8.65429127755
n= 51 D(0,1,n)=  -4.19825459762
n= 52 D(0,1,n)=  -3.13361876925
n= 53 D(0,1,n)=  2.0978934885
n= 54 D(0,1,n)=  24.5879424601
n= 55 D(0,1,n)=  15.4898834799
n= 56 D(0,1,n)=  -79.1416651753
n= 57 D(0,1,n)=  8.42764272553
n= 58 D(0,1,n)=  -2.87716183107
n= 59 D(0,1,n)=  9.54472923928
n= 60 D(0,1,n)=  1.23427142919
n= 61 D(0,1,n)=  -1.6976555139
n= 62 D(0,1,n)=  -1.73556860689
n= 63 D(0,1,n)=  -11.6914783717
n= 64 D(0,1,n)=  -3.87307309494
n= 65 D(0,1,n)=  -9.60899144296
n= 66 D(0,1,n)=  -24.6253157023
n= 67 D(0,1,n)=  3.55257561873
n= 68 D(0,1,n)=  64.0703438907
n= 69 D(0,1,n)=  -12.3328192313
n= 70 D(0,1,n)=  3.71205488081
n= 71 D(0,1,n)=  3.36935004663
n= 72 D(0,1,n)=  -0.0329943088204
n= 73 D(0,1,n)=  -0.485048812607
n= 74 D(0,1,n)=  -0.164643585298
n= 75 D(0,1,n)=  -1.54441059062
n= 76 D(0,1,n)=  -0.721386691284
n= 77 D(0,1,n)=  -0.159268389099
v=  [0.00019661015878454609, -0.00049568890373667272, -0.00031047004444181771, -0.0002374214622907151, 0.00052486546506207502, -0.00095995373475165539, -0.00074956152992630785, -0.00048974272420277461, 0.00080666576592494416, 5.5420507308128016e-05, -0.00067539882817562943, 0.00073576959077774242, -5.1418494038471755e-05, 0.00022043282870429912, 0.00024416235409506894, -0.00050503603189503766, 0.00071849137447748941, 0.00021321629436768847, 0.0026854667190701295, -0.00071278026616980201, -0.0013482817231506878, 4.4165530009329788e-05, 0.0016547508995555852, 0.00068498106713991329, -0.0015361618388421054, -0.00045115869051957691, -0.0045576798457038414, 0.0012457642946921475, -0.0013544759970002469, -0.00047896536918370019, 0.0032528580226325022, -0.00080814664540605481, -0.00029750575878771728, 0.00036101407418346124, -0.00026162680223432296, -0.00047658414379020083, 0.003586501619631542, 0.00042252494396077654, 7.0747036372932734e-05, -0.00036449804733980926, 0.00013958396789266612, 0.00037214275588392983, -0.00014688184708221965, -0.00086922196171059743, -0.00040103555001986488, 0.00023314997543477103, 0.00025091024723404809, 0.00029062058881401914, 8.5134819813089012e-05, -3.6258691425028398e-06, -0.0003492771230937953, -0.00066285314934773853, -0.0002795237361282417, 0.00055545540663431915, 0.00083300050872426408, -2.7190082883314994e-05, -0.00020450805728154959, -0.0015443881367359893, 0.0011924952540360322, 0.0018559530982003129, -0.00030919514434611981, -0.00028451144784500103, -0.00066048153241599983, 0.0015839234268865358, 0.00017071772256737524, -0.0025389936973121137, 0.00031267081098855975, 0.00070933239974596497, 0.0003704680294854443, 0.0016562277847342397, 0.0012786620223111435, 0.00089982277015568954, -0.00017327989006840242, -0.00088411885001220497, -0.00048564470188249519, -0.0010788973806129599, 5.0607714671616976e-05, -0.00067065589896995982]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999879
Pold_max = 1.9999924
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999924
den_err = 1.9999152
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999926
Pold_max = 1.9999879
den_err = 1.9999770
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999919
Pold_max = 1.9999926
den_err = 1.9999961
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999932
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999919
Pold_max = 1.9999919
den_err = 1.9999932
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999875
Pold_max = 1.9999997
den_err = 0.39999863
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998723
Pold_max = 1.6006966
den_err = 0.31999332
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.5644745
Pold_max = 1.5046114
den_err = 0.25597330
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5296450
Pold_max = 1.3758362
den_err = 0.15781220
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5020394
Pold_max = 1.2927354
den_err = 0.12622554
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4815521
Pold_max = 1.3214050
den_err = 0.10369604
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4668572
Pold_max = 1.3483019
den_err = 0.084414975
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4601964
Pold_max = 1.3674929
den_err = 0.068387723
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4561368
Pold_max = 1.3851586
den_err = 0.055246316
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4531964
Pold_max = 1.4001661
den_err = 0.044550607
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4510377
Pold_max = 1.4113603
den_err = 0.035882987
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4494311
Pold_max = 1.4197275
den_err = 0.028877593
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4482180
Pold_max = 1.4259895
den_err = 0.023225351
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4472880
Pold_max = 1.4306778
den_err = 0.018670096
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4465632
Pold_max = 1.4341859
den_err = 0.015001800
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4459885
Pold_max = 1.4368063
den_err = 0.012049392
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4455246
Pold_max = 1.4387577
den_err = 0.0096741124
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4451432
Pold_max = 1.4402038
den_err = 0.0077637167
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4448240
Pold_max = 1.4412680
den_err = 0.0062275763
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4445522
Pold_max = 1.4420430
den_err = 0.0050918568
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4443170
Pold_max = 1.4425992
den_err = 0.0042530395
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4441106
Pold_max = 1.4429898
den_err = 0.0035749203
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4439272
Pold_max = 1.4432553
den_err = 0.0030315967
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4437625
Pold_max = 1.4434263
den_err = 0.0025803828
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4436133
Pold_max = 1.4435265
den_err = 0.0022045158
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4434772
Pold_max = 1.4435737
den_err = 0.0019133892
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4433524
Pold_max = 1.4435816
den_err = 0.0016794239
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4432374
Pold_max = 1.4435607
den_err = 0.0014767455
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4431311
Pold_max = 1.4435191
den_err = 0.0013010329
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4430327
Pold_max = 1.4434627
den_err = 0.0011485241
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4429413
Pold_max = 1.4433964
den_err = 0.0010159647
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4428565
Pold_max = 1.4433237
den_err = 0.00090055302
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4427777
Pold_max = 1.4432472
den_err = 0.00079988511
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4427043
Pold_max = 1.4431691
den_err = 0.00071190316
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4426361
Pold_max = 1.4430908
den_err = 0.00063484827
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4425727
Pold_max = 1.4430135
den_err = 0.00056721823
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4425137
Pold_max = 1.4429380
den_err = 0.00050773037
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4424588
Pold_max = 1.4428649
den_err = 0.00045528927
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4424078
Pold_max = 1.4427947
den_err = 0.00040895879
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4423604
Pold_max = 1.4427275
den_err = 0.00036793818
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4423163
Pold_max = 1.4426636
den_err = 0.00033154162
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4422754
Pold_max = 1.4426029
den_err = 0.00029918089
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4422374
Pold_max = 1.4425456
den_err = 0.00027035057
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4422021
Pold_max = 1.4424916
den_err = 0.00024461564
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4421694
Pold_max = 1.4424407
den_err = 0.00022160089
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4421391
Pold_max = 1.4423930
den_err = 0.00020098201
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4421109
Pold_max = 1.4423483
den_err = 0.00018247808
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4420848
Pold_max = 1.4423064
den_err = 0.00016584522
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4420606
Pold_max = 1.4422673
den_err = 0.00015087122
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4420381
Pold_max = 1.4422308
den_err = 0.00013737095
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4420173
Pold_max = 1.4421968
den_err = 0.00012518262
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4419981
Pold_max = 1.4421650
den_err = 0.00011416440
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4419802
Pold_max = 1.4421355
den_err = 0.00010419176
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4419637
Pold_max = 1.4421080
den_err = 9.5155062e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4419484
Pold_max = 1.4420825
den_err = 8.6957580e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4419342
Pold_max = 1.4420587
den_err = 7.9513795e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4419210
Pold_max = 1.4420366
den_err = 7.2747935e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4419089
Pold_max = 1.4420161
den_err = 6.6592727e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4418976
Pold_max = 1.4419971
den_err = 6.0988327e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4418872
Pold_max = 1.4419795
den_err = 5.5881399e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4418775
Pold_max = 1.4419631
den_err = 5.1224321e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4418685
Pold_max = 1.4419479
den_err = 4.6974500e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4418603
Pold_max = 1.4419338
den_err = 4.3093776e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4418526
Pold_max = 1.4419208
den_err = 3.9547907e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4418455
Pold_max = 1.4419087
den_err = 3.6306122e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4418389
Pold_max = 1.4418974
den_err = 3.3340728e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4418328
Pold_max = 1.4418871
den_err = 3.0626771e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4418272
Pold_max = 1.4418774
den_err = 2.8141732e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4418219
Pold_max = 1.4418685
den_err = 2.5865270e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4418171
Pold_max = 1.4418602
den_err = 2.3778985e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4418126
Pold_max = 1.4418526
den_err = 2.1866218e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4418085
Pold_max = 1.4418455
den_err = 2.0111871e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4418046
Pold_max = 1.4418389
den_err = 1.8502244e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4418010
Pold_max = 1.4418328
den_err = 1.7024899e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4417977
Pold_max = 1.4418272
den_err = 1.5668531e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4417947
Pold_max = 1.4418219
den_err = 1.4422854e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4417918
Pold_max = 1.4418171
den_err = 1.3278509e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4417892
Pold_max = 1.4418126
den_err = 1.2226967e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4417868
Pold_max = 1.4418085
den_err = 1.1260454e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4417845
Pold_max = 1.4418046
den_err = 1.0371877e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4417824
Pold_max = 1.4418010
den_err = 9.5547652e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7560000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1050000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -515.43169
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7600000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -515.69115
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7620000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.383
actual force: n=  0 MOL[i].f[n]=  0.0520757650674
all forces: n= 

s=  0 force(s,n)=  (0.0520757650674-0j)
s=  1 force(s,n)=  (0.0510188670775-0j)
actual force: n=  1 MOL[i].f[n]=  0.101847635047
all forces: n= 

s=  0 force(s,n)=  (0.101847635047-0j)
s=  1 force(s,n)=  (0.10134494462-0j)
actual force: n=  2 MOL[i].f[n]=  0.121755410482
all forces: n= 

s=  0 force(s,n)=  (0.121755410482-0j)
s=  1 force(s,n)=  (0.121271135052-0j)
actual force: n=  3 MOL[i].f[n]=  0.0148751226722
all forces: n= 

s=  0 force(s,n)=  (0.0148751226722-0j)
s=  1 force(s,n)=  (0.0122747581192-0j)
actual force: n=  4 MOL[i].f[n]=  0.0857253390921
all forces: n= 

s=  0 force(s,n)=  (0.0857253390921-0j)
s=  1 force(s,n)=  (0.0861726151137-0j)
actual force: n=  5 MOL[i].f[n]=  0.0117758522261
all forces: n= 

s=  0 force(s,n)=  (0.0117758522261-0j)
s=  1 force(s,n)=  (0.0145547914097-0j)
actual force: n=  6 MOL[i].f[n]=  0.0275391622864
all forces: n= 

s=  0 force(s,n)=  (0.0275391622864-0j)
s=  1 force(s,n)=  (0.0187423183295-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0237406207323
all forces: n= 

s=  0 force(s,n)=  (-0.0237406207323-0j)
s=  1 force(s,n)=  (-0.0330464151086-0j)
actual force: n=  8 MOL[i].f[n]=  -0.032188665935
all forces: n= 

s=  0 force(s,n)=  (-0.032188665935-0j)
s=  1 force(s,n)=  (-0.0374168971038-0j)
actual force: n=  9 MOL[i].f[n]=  0.0649916464051
all forces: n= 

s=  0 force(s,n)=  (0.0649916464051-0j)
s=  1 force(s,n)=  (0.065384040274-0j)
actual force: n=  10 MOL[i].f[n]=  0.0552992064662
all forces: n= 

s=  0 force(s,n)=  (0.0552992064662-0j)
s=  1 force(s,n)=  (0.0555438180199-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0521627465278
all forces: n= 

s=  0 force(s,n)=  (-0.0521627465278-0j)
s=  1 force(s,n)=  (-0.0526151365995-0j)
actual force: n=  12 MOL[i].f[n]=  -0.00647899896363
all forces: n= 

s=  0 force(s,n)=  (-0.00647899896363-0j)
s=  1 force(s,n)=  (-0.00643288608201-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0483975042998
all forces: n= 

s=  0 force(s,n)=  (-0.0483975042998-0j)
s=  1 force(s,n)=  (-0.0484814307034-0j)
actual force: n=  14 MOL[i].f[n]=  0.00842304779344
all forces: n= 

s=  0 force(s,n)=  (0.00842304779344-0j)
s=  1 force(s,n)=  (0.00795930436605-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0702792084134
all forces: n= 

s=  0 force(s,n)=  (-0.0702792084134-0j)
s=  1 force(s,n)=  (-0.06993011321-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0593621952334
all forces: n= 

s=  0 force(s,n)=  (-0.0593621952334-0j)
s=  1 force(s,n)=  (-0.0596703425271-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0826052813339
all forces: n= 

s=  0 force(s,n)=  (-0.0826052813339-0j)
s=  1 force(s,n)=  (-0.0828787776609-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0292784375349
all forces: n= 

s=  0 force(s,n)=  (-0.0292784375349-0j)
s=  1 force(s,n)=  (-0.0295722850198-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0416752474758
all forces: n= 

s=  0 force(s,n)=  (-0.0416752474758-0j)
s=  1 force(s,n)=  (-0.0416649839126-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00364745059738
all forces: n= 

s=  0 force(s,n)=  (-0.00364745059738-0j)
s=  1 force(s,n)=  (-0.0030846666275-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00142984169623
all forces: n= 

s=  0 force(s,n)=  (-0.00142984169623-0j)
s=  1 force(s,n)=  (-0.00187892439437-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0306338997551
all forces: n= 

s=  0 force(s,n)=  (-0.0306338997551-0j)
s=  1 force(s,n)=  (-0.0309711372128-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0310998380636
all forces: n= 

s=  0 force(s,n)=  (-0.0310998380636-0j)
s=  1 force(s,n)=  (-0.0308726421191-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0325892834117
all forces: n= 

s=  0 force(s,n)=  (-0.0325892834117-0j)
s=  1 force(s,n)=  (-0.0324375150698-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0251622141367
all forces: n= 

s=  0 force(s,n)=  (-0.0251622141367-0j)
s=  1 force(s,n)=  (-0.0250434328916-0j)
actual force: n=  26 MOL[i].f[n]=  -0.000874830353585
all forces: n= 

s=  0 force(s,n)=  (-0.000874830353585-0j)
s=  1 force(s,n)=  (-0.000953703101723-0j)
actual force: n=  27 MOL[i].f[n]=  0.0306166293672
all forces: n= 

s=  0 force(s,n)=  (0.0306166293672-0j)
s=  1 force(s,n)=  (0.0305725739472-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00641347291515
all forces: n= 

s=  0 force(s,n)=  (-0.00641347291515-0j)
s=  1 force(s,n)=  (-0.00645911321715-0j)
actual force: n=  29 MOL[i].f[n]=  -0.00523209097114
all forces: n= 

s=  0 force(s,n)=  (-0.00523209097114-0j)
s=  1 force(s,n)=  (-0.00509505920627-0j)
actual force: n=  30 MOL[i].f[n]=  0.002168782606
all forces: n= 

s=  0 force(s,n)=  (0.002168782606-0j)
s=  1 force(s,n)=  (0.00217555113997-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00949909746668
all forces: n= 

s=  0 force(s,n)=  (-0.00949909746668-0j)
s=  1 force(s,n)=  (-0.00953772311782-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0104436088288
all forces: n= 

s=  0 force(s,n)=  (-0.0104436088288-0j)
s=  1 force(s,n)=  (-0.010373926616-0j)
actual force: n=  33 MOL[i].f[n]=  -0.122534130131
all forces: n= 

s=  0 force(s,n)=  (-0.122534130131-0j)
s=  1 force(s,n)=  (-0.049477193442-0j)
actual force: n=  34 MOL[i].f[n]=  0.0705382969616
all forces: n= 

s=  0 force(s,n)=  (0.0705382969616-0j)
s=  1 force(s,n)=  (0.0856787621289-0j)
actual force: n=  35 MOL[i].f[n]=  -0.00239080370446
all forces: n= 

s=  0 force(s,n)=  (-0.00239080370446-0j)
s=  1 force(s,n)=  (0.0701894681251-0j)
actual force: n=  36 MOL[i].f[n]=  0.0100082008232
all forces: n= 

s=  0 force(s,n)=  (0.0100082008232-0j)
s=  1 force(s,n)=  (0.00200278325205-0j)
actual force: n=  37 MOL[i].f[n]=  0.000893419705918
all forces: n= 

s=  0 force(s,n)=  (0.000893419705918-0j)
s=  1 force(s,n)=  (-0.00363012295251-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0265333547369
all forces: n= 

s=  0 force(s,n)=  (-0.0265333547369-0j)
s=  1 force(s,n)=  (-0.0265500479008-0j)
actual force: n=  39 MOL[i].f[n]=  -0.00683025957495
all forces: n= 

s=  0 force(s,n)=  (-0.00683025957495-0j)
s=  1 force(s,n)=  (-0.118301023857-0j)
actual force: n=  40 MOL[i].f[n]=  0.0735992828636
all forces: n= 

s=  0 force(s,n)=  (0.0735992828636-0j)
s=  1 force(s,n)=  (0.068181509544-0j)
actual force: n=  41 MOL[i].f[n]=  0.143750643531
all forces: n= 

s=  0 force(s,n)=  (0.143750643531-0j)
s=  1 force(s,n)=  (0.0964081229372-0j)
actual force: n=  42 MOL[i].f[n]=  0.069483970208
all forces: n= 

s=  0 force(s,n)=  (0.069483970208-0j)
s=  1 force(s,n)=  (0.0827049035276-0j)
actual force: n=  43 MOL[i].f[n]=  -0.144117797922
all forces: n= 

s=  0 force(s,n)=  (-0.144117797922-0j)
s=  1 force(s,n)=  (-0.149497189851-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00684859847186
all forces: n= 

s=  0 force(s,n)=  (-0.00684859847186-0j)
s=  1 force(s,n)=  (-0.0137837589309-0j)
actual force: n=  45 MOL[i].f[n]=  -0.00801683367139
all forces: n= 

s=  0 force(s,n)=  (-0.00801683367139-0j)
s=  1 force(s,n)=  (0.0971373324094-0j)
actual force: n=  46 MOL[i].f[n]=  0.0827557829095
all forces: n= 

s=  0 force(s,n)=  (0.0827557829095-0j)
s=  1 force(s,n)=  (0.0348256146828-0j)
actual force: n=  47 MOL[i].f[n]=  -0.00806220693135
all forces: n= 

s=  0 force(s,n)=  (-0.00806220693135-0j)
s=  1 force(s,n)=  (-0.0497400943173-0j)
actual force: n=  48 MOL[i].f[n]=  0.0663934182185
all forces: n= 

s=  0 force(s,n)=  (0.0663934182185-0j)
s=  1 force(s,n)=  (-0.0218127650244-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0679678709147
all forces: n= 

s=  0 force(s,n)=  (-0.0679678709147-0j)
s=  1 force(s,n)=  (-0.0112035858929-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0750586601496
all forces: n= 

s=  0 force(s,n)=  (-0.0750586601496-0j)
s=  1 force(s,n)=  (-0.0628657326835-0j)
actual force: n=  51 MOL[i].f[n]=  0.00088472103232
all forces: n= 

s=  0 force(s,n)=  (0.00088472103232-0j)
s=  1 force(s,n)=  (-0.0234750579821-0j)
actual force: n=  52 MOL[i].f[n]=  -0.000850726594202
all forces: n= 

s=  0 force(s,n)=  (-0.000850726594202-0j)
s=  1 force(s,n)=  (0.0131256649417-0j)
actual force: n=  53 MOL[i].f[n]=  -0.015235853847
all forces: n= 

s=  0 force(s,n)=  (-0.015235853847-0j)
s=  1 force(s,n)=  (0.0319473330871-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0559625733552
all forces: n= 

s=  0 force(s,n)=  (-0.0559625733552-0j)
s=  1 force(s,n)=  (-0.0223298003742-0j)
actual force: n=  55 MOL[i].f[n]=  0.0312381328521
all forces: n= 

s=  0 force(s,n)=  (0.0312381328521-0j)
s=  1 force(s,n)=  (0.0236046770315-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0127917689839
all forces: n= 

s=  0 force(s,n)=  (-0.0127917689839-0j)
s=  1 force(s,n)=  (-0.0760966674449-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0376841491654
all forces: n= 

s=  0 force(s,n)=  (-0.0376841491654-0j)
s=  1 force(s,n)=  (-0.0314137568518-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00924515563586
all forces: n= 

s=  0 force(s,n)=  (-0.00924515563586-0j)
s=  1 force(s,n)=  (-0.0137584083264-0j)
actual force: n=  59 MOL[i].f[n]=  0.0555743564013
all forces: n= 

s=  0 force(s,n)=  (0.0555743564013-0j)
s=  1 force(s,n)=  (0.0508467717568-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0089351857168
all forces: n= 

s=  0 force(s,n)=  (-0.0089351857168-0j)
s=  1 force(s,n)=  (0.0576935672553-0j)
actual force: n=  61 MOL[i].f[n]=  0.0488141623517
all forces: n= 

s=  0 force(s,n)=  (0.0488141623517-0j)
s=  1 force(s,n)=  (0.0246978194782-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0288400027137
all forces: n= 

s=  0 force(s,n)=  (-0.0288400027137-0j)
s=  1 force(s,n)=  (-0.0297774740729-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0342128085239
all forces: n= 

s=  0 force(s,n)=  (-0.0342128085239-0j)
s=  1 force(s,n)=  (-0.0411350862933-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0562058066633
all forces: n= 

s=  0 force(s,n)=  (-0.0562058066633-0j)
s=  1 force(s,n)=  (-0.044267268644-0j)
actual force: n=  65 MOL[i].f[n]=  0.00845979151006
all forces: n= 

s=  0 force(s,n)=  (0.00845979151006-0j)
s=  1 force(s,n)=  (0.00602033377688-0j)
actual force: n=  66 MOL[i].f[n]=  0.154305410687
all forces: n= 

s=  0 force(s,n)=  (0.154305410687-0j)
s=  1 force(s,n)=  (0.103496721871-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0484096431316
all forces: n= 

s=  0 force(s,n)=  (-0.0484096431316-0j)
s=  1 force(s,n)=  (-0.0343084164655-0j)
actual force: n=  68 MOL[i].f[n]=  0.0144107872292
all forces: n= 

s=  0 force(s,n)=  (0.0144107872292-0j)
s=  1 force(s,n)=  (0.0541544467219-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0131545570835
all forces: n= 

s=  0 force(s,n)=  (-0.0131545570835-0j)
s=  1 force(s,n)=  (-0.0112144536086-0j)
actual force: n=  70 MOL[i].f[n]=  0.0145302755063
all forces: n= 

s=  0 force(s,n)=  (0.0145302755063-0j)
s=  1 force(s,n)=  (0.00556587633818-0j)
actual force: n=  71 MOL[i].f[n]=  0.000728210616655
all forces: n= 

s=  0 force(s,n)=  (0.000728210616655-0j)
s=  1 force(s,n)=  (-0.00130502611736-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0214887750293
all forces: n= 

s=  0 force(s,n)=  (-0.0214887750293-0j)
s=  1 force(s,n)=  (-0.0214386737649-0j)
actual force: n=  73 MOL[i].f[n]=  0.0162544384924
all forces: n= 

s=  0 force(s,n)=  (0.0162544384924-0j)
s=  1 force(s,n)=  (0.0133754947649-0j)
actual force: n=  74 MOL[i].f[n]=  0.00935273683065
all forces: n= 

s=  0 force(s,n)=  (0.00935273683065-0j)
s=  1 force(s,n)=  (0.00959162457021-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0444677871017
all forces: n= 

s=  0 force(s,n)=  (-0.0444677871017-0j)
s=  1 force(s,n)=  (-0.0423538822283-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00981471937117
all forces: n= 

s=  0 force(s,n)=  (-0.00981471937117-0j)
s=  1 force(s,n)=  (-0.000577225840007-0j)
actual force: n=  77 MOL[i].f[n]=  0.0197849255298
all forces: n= 

s=  0 force(s,n)=  (0.0197849255298-0j)
s=  1 force(s,n)=  (0.0204662786993-0j)
half  4.56731281132 -5.19818750097 0.0148751226722 -113.534171325
end  4.56731281132 -5.04943627425 0.0148751226722 0.183939201948
Hopping probability matrix = 

     -13.756666      14.756666
     0.20809584     0.79190416
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.56731281132 -5.65655566789 0.0148751226722
n= 0 D(0,1,n)=  24.8274450424
n= 1 D(0,1,n)=  12.1536649679
n= 2 D(0,1,n)=  4.757117869
n= 3 D(0,1,n)=  5.02022380051
n= 4 D(0,1,n)=  1.13114029397
n= 5 D(0,1,n)=  4.93855143953
n= 6 D(0,1,n)=  10.5529678138
n= 7 D(0,1,n)=  6.325977396
n= 8 D(0,1,n)=  -11.9695780039
n= 9 D(0,1,n)=  -3.24753835223
n= 10 D(0,1,n)=  10.8008007199
n= 11 D(0,1,n)=  -6.78404155962
n= 12 D(0,1,n)=  1.58224019775
n= 13 D(0,1,n)=  -2.46494441485
n= 14 D(0,1,n)=  -1.86182084242
n= 15 D(0,1,n)=  -22.1705021404
n= 16 D(0,1,n)=  -10.4062868256
n= 17 D(0,1,n)=  -13.3987992339
n= 18 D(0,1,n)=  -4.43553133392
n= 19 D(0,1,n)=  -5.72799456409
n= 20 D(0,1,n)=  -4.88764557773
n= 21 D(0,1,n)=  0.642568066157
n= 22 D(0,1,n)=  -1.21839046533
n= 23 D(0,1,n)=  -0.822405090312
n= 24 D(0,1,n)=  -3.76559598583
n= 25 D(0,1,n)=  -1.97322316116
n= 26 D(0,1,n)=  -2.93055255329
n= 27 D(0,1,n)=  0.783649633937
n= 28 D(0,1,n)=  2.70095456368
n= 29 D(0,1,n)=  4.13751474328
n= 30 D(0,1,n)=  2.89682182704
n= 31 D(0,1,n)=  -2.7116658557
n= 32 D(0,1,n)=  8.32495133816
n= 33 D(0,1,n)=  -16.0299068428
n= 34 D(0,1,n)=  -3.2796355834
n= 35 D(0,1,n)=  38.1222700663
n= 36 D(0,1,n)=  -1.23518074819
n= 37 D(0,1,n)=  3.34326786774
n= 38 D(0,1,n)=  -2.02518296353
n= 39 D(0,1,n)=  17.9350446063
n= 40 D(0,1,n)=  -1.82388765939
n= 41 D(0,1,n)=  -28.9502929977
n= 42 D(0,1,n)=  -0.376804842454
n= 43 D(0,1,n)=  -1.37080851801
n= 44 D(0,1,n)=  0.151671434876
n= 45 D(0,1,n)=  -3.00491834893
n= 46 D(0,1,n)=  6.82414204223
n= 47 D(0,1,n)=  13.9464721854
n= 48 D(0,1,n)=  16.8370821561
n= 49 D(0,1,n)=  -10.280049353
n= 50 D(0,1,n)=  -22.6222065135
n= 51 D(0,1,n)=  -3.68101075896
n= 52 D(0,1,n)=  -3.22352469656
n= 53 D(0,1,n)=  -3.6280242955
n= 54 D(0,1,n)=  28.2961777138
n= 55 D(0,1,n)=  8.92165340152
n= 56 D(0,1,n)=  -50.2367356376
n= 57 D(0,1,n)=  -8.59692911387
n= 58 D(0,1,n)=  -2.06026975105
n= 59 D(0,1,n)=  14.4882541248
n= 60 D(0,1,n)=  -3.07672146973
n= 61 D(0,1,n)=  -8.32000737444
n= 62 D(0,1,n)=  10.7059705933
n= 63 D(0,1,n)=  2.96021069651
n= 64 D(0,1,n)=  -0.790878855382
n= 65 D(0,1,n)=  -11.1064112744
n= 66 D(0,1,n)=  -27.5579674772
n= 67 D(0,1,n)=  0.17637878321
n= 68 D(0,1,n)=  57.7732760935
n= 69 D(0,1,n)=  -13.7343023383
n= 70 D(0,1,n)=  3.72348818844
n= 71 D(0,1,n)=  3.82036405533
n= 72 D(0,1,n)=  0.0441305204282
n= 73 D(0,1,n)=  0.376636687455
n= 74 D(0,1,n)=  0.293246054366
n= 75 D(0,1,n)=  -1.46565232182
n= 76 D(0,1,n)=  -0.826537834048
n= 77 D(0,1,n)=  -0.235963454436
v=  [0.00010704433960365171, -0.00046978483862765831, -0.00022552539659410683, -0.00025156287344170068, 0.00059692574412350619, -0.00097647513869569662, -0.0007826950637298425, -0.00054637117049272316, 0.00084337681218125092, 0.00013272691041889923, -0.000684543095838031, 0.00072559213563738994, -6.60765146093833e-05, 0.00018983804752140864, 0.00026214050066833465, -0.00044677443845195577, 0.0007217450707164122, 0.00021176726715551434, 0.0026587117871196479, -0.00078940648439739924, -0.0010662839711194692, -1.3691646536325611e-05, 0.0014014923246661577, 0.0004005873189141736, -0.0016430500878974374, -0.00059517520206572372, -0.0043743160675846684, 0.0015274491351208661, -0.0016020614853345088, -0.00080824455292954856, 0.0030857991236595906, -0.00073306549228369404, -0.00095912599849319992, 0.00034095700059317695, -0.00019083948015331359, -0.00065902203278896652, 0.0037767400216793209, 0.00021219895724727887, -8.4774480034350782e-05, -0.0004547971388063192, 0.00020587388102010425, 0.00062186650809113015, 0.00063425655732158594, -0.0023477279813336489, -0.00048556585986715077, 0.00024242462157509181, 0.00028881226666780551, 0.00020622176765982273, 5.2783107404365125e-05, -8.9305474272464973e-06, -0.00029288643691176866, -0.00064171269310001403, -0.00026249552451896495, 0.00056157740057829651, 0.00062558430584510412, -4.7934026175253736e-05, 6.1292559815940737e-05, -0.0013887402753479561, 0.0012274662679935312, 0.001507279511165318, -0.00030036278364228559, -0.00019396473227565014, -0.00074596130577874353, 0.0010166763903808164, -0.00038903112294151788, -0.0017158942167255036, 0.00060584347102542613, 0.00066413702329280505, 6.4517817603447692e-05, 0.0024170191553838905, 0.0011917483169458661, 0.00065629642529200496, -0.0004100912076262368, -0.00073197814265532114, -0.00040314075975817089, -0.0014664641456365493, -1.8241462878168986e-06, -0.00043976481874489825]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999877
Pold_max = 1.9999926
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999926
den_err = 1.9999168
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999927
Pold_max = 1.9999877
den_err = 1.9999657
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999919
Pold_max = 1.9999927
den_err = 1.9999961
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999930
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999919
Pold_max = 1.9999919
den_err = 1.9999930
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999880
Pold_max = 1.9999997
den_err = 0.39999860
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998747
Pold_max = 1.6006906
den_err = 0.31999339
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9409794
Pold_max = 1.5055958
den_err = 0.25597381
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5303103
Pold_max = 1.3775037
den_err = 0.19229067
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5024703
Pold_max = 1.2938342
den_err = 0.12784351
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4825415
Pold_max = 1.3223047
den_err = 0.10469234
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4685922
Pold_max = 1.3500091
den_err = 0.085002506
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4617702
Pold_max = 1.3697961
den_err = 0.068718750
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4572162
Pold_max = 1.3889985
den_err = 0.055419841
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4539075
Pold_max = 1.4035528
den_err = 0.044629090
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4514638
Pold_max = 1.4142855
den_err = 0.035905515
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4496303
Pold_max = 1.4222099
den_err = 0.028868561
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4482329
Pold_max = 1.4280607
den_err = 0.023199917
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4471506
Pold_max = 1.4323746
den_err = 0.018637576
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4462986
Pold_max = 1.4355463
den_err = 0.014967805
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4456167
Pold_max = 1.4378671
den_err = 0.012017175
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4450617
Pold_max = 1.4395534
den_err = 0.0096454312
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4446024
Pold_max = 1.4407661
den_err = 0.0077393869
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4442163
Pold_max = 1.4416252
den_err = 0.0063571392
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4438868
Pold_max = 1.4422206
den_err = 0.0053086966
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4436017
Pold_max = 1.4426198
den_err = 0.0044500316
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4433520
Pold_max = 1.4428732
den_err = 0.0037565879
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4431310
Pold_max = 1.4430189
den_err = 0.0031889184
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4429335
Pold_max = 1.4430855
den_err = 0.0027189192
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4427558
Pold_max = 1.4430946
den_err = 0.0023285035
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4425948
Pold_max = 1.4430624
den_err = 0.0020030480
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4424482
Pold_max = 1.4430011
den_err = 0.0017307226
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4423143
Pold_max = 1.4429198
den_err = 0.0015019490
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4421915
Pold_max = 1.4428255
den_err = 0.0013089648
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4420786
Pold_max = 1.4427233
den_err = 0.0011454724
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4419746
Pold_max = 1.4426169
den_err = 0.0010063552
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4418788
Pold_max = 1.4425092
den_err = 0.00088745002
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4417903
Pold_max = 1.4424023
den_err = 0.00078536343
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4417086
Pold_max = 1.4422976
den_err = 0.00069732397
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4416331
Pold_max = 1.4421961
den_err = 0.00062106310
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4415634
Pold_max = 1.4420986
den_err = 0.00055471938
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4414989
Pold_max = 1.4420055
den_err = 0.00049676128
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4414392
Pold_max = 1.4419171
den_err = 0.00044592495
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4413841
Pold_max = 1.4418334
den_err = 0.00040116413
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4413332
Pold_max = 1.4417546
den_err = 0.00036160965
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4412861
Pold_max = 1.4416805
den_err = 0.00032653684
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4412426
Pold_max = 1.4416111
den_err = 0.00029533912
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4412024
Pold_max = 1.4415461
den_err = 0.00026750668
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4411653
Pold_max = 1.4414854
den_err = 0.00024260924
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4411310
Pold_max = 1.4414288
den_err = 0.00022028204
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4410993
Pold_max = 1.4413761
den_err = 0.00020021446
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4410701
Pold_max = 1.4413271
den_err = 0.00018214081
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4410431
Pold_max = 1.4412815
den_err = 0.00016583280
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4410181
Pold_max = 1.4412392
den_err = 0.00015109338
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4409951
Pold_max = 1.4412000
den_err = 0.00013775171
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4409739
Pold_max = 1.4411636
den_err = 0.00012565904
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4409543
Pold_max = 1.4411299
den_err = 0.00011468533
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4409362
Pold_max = 1.4410987
den_err = 0.00010471640
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4409195
Pold_max = 1.4410698
den_err = 9.5651658e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4409040
Pold_max = 1.4410431
den_err = 8.7402139e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4408898
Pold_max = 1.4410184
den_err = 7.9888907e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4408767
Pold_max = 1.4409955
den_err = 7.3041704e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4408646
Pold_max = 1.4409744
den_err = 6.6797818e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4408534
Pold_max = 1.4409548
den_err = 6.1101121e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4408431
Pold_max = 1.4409368
den_err = 5.5901257e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4408335
Pold_max = 1.4409201
den_err = 5.1152953e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4408248
Pold_max = 1.4409047
den_err = 4.6815419e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4408166
Pold_max = 1.4408905
den_err = 4.2851841e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4408092
Pold_max = 1.4408773
den_err = 3.9291438e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4408022
Pold_max = 1.4408652
den_err = 3.6065356e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4407959
Pold_max = 1.4408540
den_err = 3.3100662e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4407900
Pold_max = 1.4408436
den_err = 3.0376925e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4407845
Pold_max = 1.4408341
den_err = 2.7875157e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4407795
Pold_max = 1.4408253
den_err = 2.5577748e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4407749
Pold_max = 1.4408171
den_err = 2.3468390e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4407706
Pold_max = 1.4408096
den_err = 2.1531996e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4407667
Pold_max = 1.4408027
den_err = 1.9754629e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4407630
Pold_max = 1.4407963
den_err = 1.8123423e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4407597
Pold_max = 1.4407903
den_err = 1.6626513e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4407565
Pold_max = 1.4407849
den_err = 1.5252964e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4407537
Pold_max = 1.4407798
den_err = 1.3992706e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4407510
Pold_max = 1.4407752
den_err = 1.2836470e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4407486
Pold_max = 1.4407709
den_err = 1.1775728e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4407463
Pold_max = 1.4407669
den_err = 1.0802636e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4407442
Pold_max = 1.4407632
den_err = 9.9099862e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.1930000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7130000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -515.39450
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3220000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -515.65282
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3080000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  16.536
actual force: n=  0 MOL[i].f[n]=  0.0666181630277
all forces: n= 

s=  0 force(s,n)=  (0.0666181630277-0j)
s=  1 force(s,n)=  (0.0654051779418-0j)
actual force: n=  1 MOL[i].f[n]=  0.142922143231
all forces: n= 

s=  0 force(s,n)=  (0.142922143231-0j)
s=  1 force(s,n)=  (0.141714463307-0j)
actual force: n=  2 MOL[i].f[n]=  0.134281831231
all forces: n= 

s=  0 force(s,n)=  (0.134281831231-0j)
s=  1 force(s,n)=  (0.131895070476-0j)
actual force: n=  3 MOL[i].f[n]=  -0.00770757632623
all forces: n= 

s=  0 force(s,n)=  (-0.00770757632623-0j)
s=  1 force(s,n)=  (-0.00675481852731-0j)
actual force: n=  4 MOL[i].f[n]=  0.0796091996913
all forces: n= 

s=  0 force(s,n)=  (0.0796091996913-0j)
s=  1 force(s,n)=  (0.083292658867-0j)
actual force: n=  5 MOL[i].f[n]=  0.0345051196434
all forces: n= 

s=  0 force(s,n)=  (0.0345051196434-0j)
s=  1 force(s,n)=  (0.0372778693792-0j)
actual force: n=  6 MOL[i].f[n]=  0.0845556618598
all forces: n= 

s=  0 force(s,n)=  (0.0845556618598-0j)
s=  1 force(s,n)=  (0.0720038917252-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0120513223806
all forces: n= 

s=  0 force(s,n)=  (-0.0120513223806-0j)
s=  1 force(s,n)=  (-0.027684454549-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0708597511089
all forces: n= 

s=  0 force(s,n)=  (-0.0708597511089-0j)
s=  1 force(s,n)=  (-0.0742970531881-0j)
actual force: n=  9 MOL[i].f[n]=  0.0436007889086
all forces: n= 

s=  0 force(s,n)=  (0.0436007889086-0j)
s=  1 force(s,n)=  (0.0428211780508-0j)
actual force: n=  10 MOL[i].f[n]=  0.0428769995311
all forces: n= 

s=  0 force(s,n)=  (0.0428769995311-0j)
s=  1 force(s,n)=  (0.0448334893493-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0643620295823
all forces: n= 

s=  0 force(s,n)=  (-0.0643620295823-0j)
s=  1 force(s,n)=  (-0.063580796928-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0118684617317
all forces: n= 

s=  0 force(s,n)=  (-0.0118684617317-0j)
s=  1 force(s,n)=  (-0.0151351085083-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0595234245199
all forces: n= 

s=  0 force(s,n)=  (-0.0595234245199-0j)
s=  1 force(s,n)=  (-0.0615990244315-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0001000387894
all forces: n= 

s=  0 force(s,n)=  (-0.0001000387894-0j)
s=  1 force(s,n)=  (-0.00200022037222-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0367937697227
all forces: n= 

s=  0 force(s,n)=  (-0.0367937697227-0j)
s=  1 force(s,n)=  (-0.0318491480748-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0958582746057
all forces: n= 

s=  0 force(s,n)=  (-0.0958582746057-0j)
s=  1 force(s,n)=  (-0.0935161403219-0j)
actual force: n=  17 MOL[i].f[n]=  -0.134177882503
all forces: n= 

s=  0 force(s,n)=  (-0.134177882503-0j)
s=  1 force(s,n)=  (-0.133898005956-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0432507170031
all forces: n= 

s=  0 force(s,n)=  (-0.0432507170031-0j)
s=  1 force(s,n)=  (-0.0433990905247-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0519402184414
all forces: n= 

s=  0 force(s,n)=  (-0.0519402184414-0j)
s=  1 force(s,n)=  (-0.0519097040166-0j)
actual force: n=  20 MOL[i].f[n]=  -0.000856127274612
all forces: n= 

s=  0 force(s,n)=  (-0.000856127274612-0j)
s=  1 force(s,n)=  (-0.000216305040286-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00362483256385
all forces: n= 

s=  0 force(s,n)=  (-0.00362483256385-0j)
s=  1 force(s,n)=  (-0.00403532520125-0j)
actual force: n=  22 MOL[i].f[n]=  -0.044172476229
all forces: n= 

s=  0 force(s,n)=  (-0.044172476229-0j)
s=  1 force(s,n)=  (-0.0446129596536-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0438797300231
all forces: n= 

s=  0 force(s,n)=  (-0.0438797300231-0j)
s=  1 force(s,n)=  (-0.0435262443136-0j)
actual force: n=  24 MOL[i].f[n]=  -0.00727738319038
all forces: n= 

s=  0 force(s,n)=  (-0.00727738319038-0j)
s=  1 force(s,n)=  (-0.00707094870452-0j)
actual force: n=  25 MOL[i].f[n]=  -0.00946165822509
all forces: n= 

s=  0 force(s,n)=  (-0.00946165822509-0j)
s=  1 force(s,n)=  (-0.00938146568855-0j)
actual force: n=  26 MOL[i].f[n]=  0.00604102294984
all forces: n= 

s=  0 force(s,n)=  (0.00604102294984-0j)
s=  1 force(s,n)=  (0.006069163257-0j)
actual force: n=  27 MOL[i].f[n]=  0.0338948558654
all forces: n= 

s=  0 force(s,n)=  (0.0338948558654-0j)
s=  1 force(s,n)=  (0.0338196165164-0j)
actual force: n=  28 MOL[i].f[n]=  0.00460641396574
all forces: n= 

s=  0 force(s,n)=  (0.00460641396574-0j)
s=  1 force(s,n)=  (0.00453585863943-0j)
actual force: n=  29 MOL[i].f[n]=  0.00804515301661
all forces: n= 

s=  0 force(s,n)=  (0.00804515301661-0j)
s=  1 force(s,n)=  (0.00814485219502-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0303424371642
all forces: n= 

s=  0 force(s,n)=  (-0.0303424371642-0j)
s=  1 force(s,n)=  (-0.0302793445764-0j)
actual force: n=  31 MOL[i].f[n]=  -0.0039284710913
all forces: n= 

s=  0 force(s,n)=  (-0.0039284710913-0j)
s=  1 force(s,n)=  (-0.00399586246058-0j)
actual force: n=  32 MOL[i].f[n]=  0.0234270368508
all forces: n= 

s=  0 force(s,n)=  (0.0234270368508-0j)
s=  1 force(s,n)=  (0.0234962660273-0j)
actual force: n=  33 MOL[i].f[n]=  -0.140818047225
all forces: n= 

s=  0 force(s,n)=  (-0.140818047225-0j)
s=  1 force(s,n)=  (-0.0689498207613-0j)
actual force: n=  34 MOL[i].f[n]=  0.0596077694494
all forces: n= 

s=  0 force(s,n)=  (0.0596077694494-0j)
s=  1 force(s,n)=  (0.0723796513455-0j)
actual force: n=  35 MOL[i].f[n]=  0.0462541532478
all forces: n= 

s=  0 force(s,n)=  (0.0462541532478-0j)
s=  1 force(s,n)=  (0.114182765162-0j)
actual force: n=  36 MOL[i].f[n]=  0.000632553849631
all forces: n= 

s=  0 force(s,n)=  (0.000632553849631-0j)
s=  1 force(s,n)=  (-0.00743607884201-0j)
actual force: n=  37 MOL[i].f[n]=  0.0132946458684
all forces: n= 

s=  0 force(s,n)=  (0.0132946458684-0j)
s=  1 force(s,n)=  (0.0101858940986-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0241462357729
all forces: n= 

s=  0 force(s,n)=  (-0.0241462357729-0j)
s=  1 force(s,n)=  (-0.0232980507152-0j)
actual force: n=  39 MOL[i].f[n]=  0.0175774403656
all forces: n= 

s=  0 force(s,n)=  (0.0175774403656-0j)
s=  1 force(s,n)=  (-0.0980265077932-0j)
actual force: n=  40 MOL[i].f[n]=  0.0178009738783
all forces: n= 

s=  0 force(s,n)=  (0.0178009738783-0j)
s=  1 force(s,n)=  (0.012879571315-0j)
actual force: n=  41 MOL[i].f[n]=  0.0975790254068
all forces: n= 

s=  0 force(s,n)=  (0.0975790254068-0j)
s=  1 force(s,n)=  (0.0626306072665-0j)
actual force: n=  42 MOL[i].f[n]=  0.0460859792112
all forces: n= 

s=  0 force(s,n)=  (0.0460859792112-0j)
s=  1 force(s,n)=  (0.0626504883834-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0839437097276
all forces: n= 

s=  0 force(s,n)=  (-0.0839437097276-0j)
s=  1 force(s,n)=  (-0.0930186815135-0j)
actual force: n=  44 MOL[i].f[n]=  0.012144303052
all forces: n= 

s=  0 force(s,n)=  (0.012144303052-0j)
s=  1 force(s,n)=  (0.000697788379094-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0221991185388
all forces: n= 

s=  0 force(s,n)=  (-0.0221991185388-0j)
s=  1 force(s,n)=  (0.070114459424-0j)
actual force: n=  46 MOL[i].f[n]=  0.0804623457051
all forces: n= 

s=  0 force(s,n)=  (0.0804623457051-0j)
s=  1 force(s,n)=  (0.0444213061979-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0020734074993
all forces: n= 

s=  0 force(s,n)=  (-0.0020734074993-0j)
s=  1 force(s,n)=  (-0.0626268223187-0j)
actual force: n=  48 MOL[i].f[n]=  0.0730699925693
all forces: n= 

s=  0 force(s,n)=  (0.0730699925693-0j)
s=  1 force(s,n)=  (-0.00399741281399-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0674346490825
all forces: n= 

s=  0 force(s,n)=  (-0.0674346490825-0j)
s=  1 force(s,n)=  (-0.0160222798502-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0592738161142
all forces: n= 

s=  0 force(s,n)=  (-0.0592738161142-0j)
s=  1 force(s,n)=  (-0.0419474074824-0j)
actual force: n=  51 MOL[i].f[n]=  0.0314098338135
all forces: n= 

s=  0 force(s,n)=  (0.0314098338135-0j)
s=  1 force(s,n)=  (0.0108587849791-0j)
actual force: n=  52 MOL[i].f[n]=  0.00630055855546
all forces: n= 

s=  0 force(s,n)=  (0.00630055855546-0j)
s=  1 force(s,n)=  (0.0133273180772-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0370391218446
all forces: n= 

s=  0 force(s,n)=  (-0.0370391218446-0j)
s=  1 force(s,n)=  (0.0215730513878-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0340562339167
all forces: n= 

s=  0 force(s,n)=  (-0.0340562339167-0j)
s=  1 force(s,n)=  (-0.00199097552109-0j)
actual force: n=  55 MOL[i].f[n]=  0.0345511103707
all forces: n= 

s=  0 force(s,n)=  (0.0345511103707-0j)
s=  1 force(s,n)=  (0.0266536391009-0j)
actual force: n=  56 MOL[i].f[n]=  -0.00254982214501
all forces: n= 

s=  0 force(s,n)=  (-0.00254982214501-0j)
s=  1 force(s,n)=  (-0.0779645500927-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0361340777526
all forces: n= 

s=  0 force(s,n)=  (-0.0361340777526-0j)
s=  1 force(s,n)=  (-0.0301222093176-0j)
actual force: n=  58 MOL[i].f[n]=  -0.008334220333
all forces: n= 

s=  0 force(s,n)=  (-0.008334220333-0j)
s=  1 force(s,n)=  (-0.0112625518919-0j)
actual force: n=  59 MOL[i].f[n]=  0.0376779301436
all forces: n= 

s=  0 force(s,n)=  (0.0376779301436-0j)
s=  1 force(s,n)=  (0.0336519203564-0j)
actual force: n=  60 MOL[i].f[n]=  -0.00641396476197
all forces: n= 

s=  0 force(s,n)=  (-0.00641396476197-0j)
s=  1 force(s,n)=  (0.0414908527473-0j)
actual force: n=  61 MOL[i].f[n]=  0.044537777957
all forces: n= 

s=  0 force(s,n)=  (0.044537777957-0j)
s=  1 force(s,n)=  (0.0219627969953-0j)
actual force: n=  62 MOL[i].f[n]=  -0.000389834046609
all forces: n= 

s=  0 force(s,n)=  (-0.000389834046609-0j)
s=  1 force(s,n)=  (-0.00609518717056-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0454922351877
all forces: n= 

s=  0 force(s,n)=  (-0.0454922351877-0j)
s=  1 force(s,n)=  (-0.0527683784925-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0605187874986
all forces: n= 

s=  0 force(s,n)=  (-0.0605187874986-0j)
s=  1 force(s,n)=  (-0.0453816005369-0j)
actual force: n=  65 MOL[i].f[n]=  0.0109617999889
all forces: n= 

s=  0 force(s,n)=  (0.0109617999889-0j)
s=  1 force(s,n)=  (0.00867830053676-0j)
actual force: n=  66 MOL[i].f[n]=  0.130220258346
all forces: n= 

s=  0 force(s,n)=  (0.130220258346-0j)
s=  1 force(s,n)=  (0.10026276724-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0483844614881
all forces: n= 

s=  0 force(s,n)=  (-0.0483844614881-0j)
s=  1 force(s,n)=  (-0.0328198180946-0j)
actual force: n=  68 MOL[i].f[n]=  0.0193160159553
all forces: n= 

s=  0 force(s,n)=  (0.0193160159553-0j)
s=  1 force(s,n)=  (0.0726268923637-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0419619527247
all forces: n= 

s=  0 force(s,n)=  (-0.0419619527247-0j)
s=  1 force(s,n)=  (-0.03986716959-0j)
actual force: n=  70 MOL[i].f[n]=  0.0127193550592
all forces: n= 

s=  0 force(s,n)=  (0.0127193550592-0j)
s=  1 force(s,n)=  (0.00321527055474-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00907727247761
all forces: n= 

s=  0 force(s,n)=  (-0.00907727247761-0j)
s=  1 force(s,n)=  (-0.0110287714831-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0224905841238
all forces: n= 

s=  0 force(s,n)=  (-0.0224905841238-0j)
s=  1 force(s,n)=  (-0.0227391236334-0j)
actual force: n=  73 MOL[i].f[n]=  0.016927022809
all forces: n= 

s=  0 force(s,n)=  (0.016927022809-0j)
s=  1 force(s,n)=  (0.0152701178999-0j)
actual force: n=  74 MOL[i].f[n]=  0.00664876940045
all forces: n= 

s=  0 force(s,n)=  (0.00664876940045-0j)
s=  1 force(s,n)=  (0.00699186526524-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0372341358835
all forces: n= 

s=  0 force(s,n)=  (-0.0372341358835-0j)
s=  1 force(s,n)=  (-0.0350057561256-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0106646424494
all forces: n= 

s=  0 force(s,n)=  (-0.0106646424494-0j)
s=  1 force(s,n)=  (-0.00346749273857-0j)
actual force: n=  77 MOL[i].f[n]=  0.011902908295
all forces: n= 

s=  0 force(s,n)=  (0.011902908295-0j)
s=  1 force(s,n)=  (0.0125630030092-0j)
half  4.56228155385 -5.50780444116 -0.00770757632623 -113.536151677
end  4.56228155385 -5.58488020443 -0.00770757632623 0.185679411542
Hopping probability matrix = 

     -2.3821018      3.3821018
     0.73176065     0.26823935
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.56228155385 -7.03226462028 -0.00770757632623
n= 0 D(0,1,n)=  8.78769137206
n= 1 D(0,1,n)=  -9.00582970533
n= 2 D(0,1,n)=  6.18180954625
n= 3 D(0,1,n)=  9.20909483486
n= 4 D(0,1,n)=  -2.57270987013
n= 5 D(0,1,n)=  -9.58775373476
n= 6 D(0,1,n)=  -10.1133398254
n= 7 D(0,1,n)=  -16.6057403516
n= 8 D(0,1,n)=  21.1551764424
n= 9 D(0,1,n)=  -30.6894782677
n= 10 D(0,1,n)=  19.1349803955
n= 11 D(0,1,n)=  -12.5399994065
n= 12 D(0,1,n)=  17.0244573467
n= 13 D(0,1,n)=  -10.112634351
n= 14 D(0,1,n)=  -11.1153470789
n= 15 D(0,1,n)=  -22.2409999944
n= 16 D(0,1,n)=  6.41401498418
n= 17 D(0,1,n)=  33.2098546518
n= 18 D(0,1,n)=  2.76408443435
n= 19 D(0,1,n)=  4.54772249849
n= 20 D(0,1,n)=  -1.46992138889
n= 21 D(0,1,n)=  -0.485135029818
n= 22 D(0,1,n)=  -0.149483628115
n= 23 D(0,1,n)=  0.316397437336
n= 24 D(0,1,n)=  -3.29320993904
n= 25 D(0,1,n)=  -1.17360020614
n= 26 D(0,1,n)=  -2.72848702978
n= 27 D(0,1,n)=  0.102228409253
n= 28 D(0,1,n)=  -1.4799049147
n= 29 D(0,1,n)=  -3.07352172047
n= 30 D(0,1,n)=  13.9090277422
n= 31 D(0,1,n)=  1.16576595947
n= 32 D(0,1,n)=  2.51898979432
n= 33 D(0,1,n)=  18.8137226282
n= 34 D(0,1,n)=  18.884963769
n= 35 D(0,1,n)=  -11.9287570278
n= 36 D(0,1,n)=  0.903637773325
n= 37 D(0,1,n)=  -0.534727711015
n= 38 D(0,1,n)=  0.989876126998
n= 39 D(0,1,n)=  17.4208200166
n= 40 D(0,1,n)=  -1.9973889463
n= 41 D(0,1,n)=  -23.7787677564
n= 42 D(0,1,n)=  -1.01073261769
n= 43 D(0,1,n)=  -1.59530271704
n= 44 D(0,1,n)=  -1.48878202234
n= 45 D(0,1,n)=  -18.2644676582
n= 46 D(0,1,n)=  -0.340296074192
n= 47 D(0,1,n)=  1.89549311596
n= 48 D(0,1,n)=  28.7718537665
n= 49 D(0,1,n)=  -19.8381726608
n= 50 D(0,1,n)=  3.33858739237
n= 51 D(0,1,n)=  -13.7161708047
n= 52 D(0,1,n)=  -13.2685968943
n= 53 D(0,1,n)=  13.1439385007
n= 54 D(0,1,n)=  1.91558999832
n= 55 D(0,1,n)=  -1.96843650112
n= 56 D(0,1,n)=  -33.6030393923
n= 57 D(0,1,n)=  -7.76194421791
n= 58 D(0,1,n)=  0.902424142171
n= 59 D(0,1,n)=  -10.1287596592
n= 60 D(0,1,n)=  12.5479153184
n= 61 D(0,1,n)=  11.821974201
n= 62 D(0,1,n)=  -3.89241427564
n= 63 D(0,1,n)=  -0.859449593547
n= 64 D(0,1,n)=  8.12169002461
n= 65 D(0,1,n)=  -6.46686560089
n= 66 D(0,1,n)=  -8.85943244496
n= 67 D(0,1,n)=  3.53572290996
n= 68 D(0,1,n)=  46.946510877
n= 69 D(0,1,n)=  -14.7265646343
n= 70 D(0,1,n)=  5.50472242264
n= 71 D(0,1,n)=  2.00034245338
n= 72 D(0,1,n)=  -0.14961676317
n= 73 D(0,1,n)=  -0.330149362817
n= 74 D(0,1,n)=  -0.34891948269
n= 75 D(0,1,n)=  0.00041815016187
n= 76 D(0,1,n)=  0.93899258754
n= 77 D(0,1,n)=  0.454359238033
v=  [0.00010481592925923851, -0.00027458008503027049, -0.00014723816574600327, -0.00032471125550381417, 0.00068811523839075635, -0.00087612958293957629, -0.00063285651443571191, -0.00043817512916296175, 0.00062678511704058896, 0.0003928603337354107, -0.00078273676630785021, 0.00075681749638420155, -0.00019912851816636642, 0.00020805847562655494, 0.00034184087107633204, -0.00032072724492232746, 0.00058813751626486156, -0.00014919890175347483, 0.0019514859106764969, -0.0017437900748457952, -0.00094986627708014101, -1.1649855548810091e-05, 0.00093345889595762186, -0.00010411089407236086, -0.0014405645445812435, -0.0005977764980105775, -0.0040751650755229034, 0.0018876522101960247, -0.0014253296934882771, -0.00045776429947540936, 0.0015657451388891958, -0.00087554646805187357, -0.00091959494210164358, 0.00011484275970697399, -0.00026039653807401463, -0.0005493618779933956, 0.0037063284701189234, 0.00040265249454664737, -0.00043228154250081387, -0.00054826431148750454, 0.00023211272408601828, 0.00084467403529272492, 0.0012223631844234715, -0.0031249988323072057, -0.00022602431934459218, 0.00035325808466833724, 0.00036475566138262269, 0.00019072091845098168, -8.7008431006766469e-05, 7.1878134159753448e-05, -0.00037099787626454549, -0.00051455868337141146, -0.00016149120083131389, 0.00043338894248288562, 0.00058072358659229547, -2.2418884975619608e-06, 0.00030018348128408413, -0.0011181073216853092, 0.0010595546215777392, 0.002783817654187969, -0.00039629727348467988, -0.00023814474907668989, -0.0007183756325145667, 0.00059500760564872805, -0.0017425092387411874, -0.0010434003204843939, 0.00078839441805059944, 0.00059455762693449358, -0.00025484394856276256, 0.003219967140801546, 0.00085932678059927065, 0.00038638096160992436, -0.00064210447035786594, -0.0005194855296117752, -0.00030092199905464652, -0.0018717958566087827, -0.00019823064131272222, -0.00034906667448774304]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999873
Pold_max = 1.9999929
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999929
den_err = 1.9999103
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999927
Pold_max = 1.9999873
den_err = 1.9999520
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999958
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999919
Pold_max = 1.9999927
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999929
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999919
Pold_max = 1.9999919
den_err = 1.9999929
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999880
Pold_max = 1.9999997
den_err = 0.39999857
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998778
Pold_max = 1.6006939
den_err = 0.31999349
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9423462
Pold_max = 1.5072634
den_err = 0.25597450
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5325346
Pold_max = 1.3808736
den_err = 0.19259829
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5053932
Pold_max = 1.2977005
den_err = 0.12856580
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4859303
Pold_max = 1.3257050
den_err = 0.10510274
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4722994
Pold_max = 1.3540479
den_err = 0.085265115
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4628517
Pold_max = 1.3743280
den_err = 0.068901876
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4585746
Pold_max = 1.3890885
den_err = 0.055556247
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4554631
Pold_max = 1.4038412
den_err = 0.044735993
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4531633
Pold_max = 1.4147879
den_err = 0.035992646
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4514372
Pold_max = 1.4229229
den_err = 0.028941756
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4501219
Pold_max = 1.4289710
den_err = 0.023262861
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4491038
Pold_max = 1.4334642
den_err = 0.018692695
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4483032
Pold_max = 1.4367958
den_err = 0.015016754
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4476631
Pold_max = 1.4392574
den_err = 0.012061121
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4471429
Pold_max = 1.4410665
den_err = 0.0096852180
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4467132
Pold_max = 1.4423858
den_err = 0.0077756438
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4463525
Pold_max = 1.4433373
den_err = 0.0063213034
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4460451
Pold_max = 1.4440124
den_err = 0.0052753219
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4457796
Pold_max = 1.4444804
den_err = 0.0044190612
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4455473
Pold_max = 1.4447934
den_err = 0.0037232587
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4453419
Pold_max = 1.4449906
den_err = 0.0031586244
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4451586
Pold_max = 1.4451019
den_err = 0.0026913630
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4449936
Pold_max = 1.4451499
den_err = 0.0023034194
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4448444
Pold_max = 1.4451517
den_err = 0.0019801984
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4447085
Pold_max = 1.4451201
den_err = 0.0017098948
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4445844
Pold_max = 1.4450649
den_err = 0.0014829522
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4444706
Pold_max = 1.4449936
den_err = 0.0012916279
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4443660
Pold_max = 1.4449118
den_err = 0.0011296414
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4442698
Pold_max = 1.4448235
den_err = 0.00099189169
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4441810
Pold_max = 1.4447320
den_err = 0.00087422927
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4440992
Pold_max = 1.4446396
den_err = 0.00077327301
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4440236
Pold_max = 1.4445479
den_err = 0.00068626236
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4439538
Pold_max = 1.4444581
den_err = 0.00061093857
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4438893
Pold_max = 1.4443712
den_err = 0.00054544895
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4438296
Pold_max = 1.4442877
den_err = 0.00048826982
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4437746
Pold_max = 1.4442080
den_err = 0.00043814438
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4437237
Pold_max = 1.4441324
den_err = 0.00039403268
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4436767
Pold_max = 1.4440608
den_err = 0.00035507125
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4436332
Pold_max = 1.4439934
den_err = 0.00032054054
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4435931
Pold_max = 1.4439300
den_err = 0.00028983859
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4435561
Pold_max = 1.4438707
den_err = 0.00026245975
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4435219
Pold_max = 1.4438152
den_err = 0.00023797751
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4434904
Pold_max = 1.4437634
den_err = 0.00021603049
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4434613
Pold_max = 1.4437151
den_err = 0.00019631118
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4434344
Pold_max = 1.4436701
den_err = 0.00017855668
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4434096
Pold_max = 1.4436284
den_err = 0.00016254121
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4433868
Pold_max = 1.4435896
den_err = 0.00014807003
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4433657
Pold_max = 1.4435536
den_err = 0.00013497440
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4433463
Pold_max = 1.4435202
den_err = 0.00012310745
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4433284
Pold_max = 1.4434893
den_err = 0.00011234087
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4433118
Pold_max = 1.4434607
den_err = 0.00010256205
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4432966
Pold_max = 1.4434342
den_err = 9.3671846e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4432826
Pold_max = 1.4434098
den_err = 8.5582588e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4432696
Pold_max = 1.4433871
den_err = 7.8216536e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4432577
Pold_max = 1.4433662
den_err = 7.1504523e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4432467
Pold_max = 1.4433469
den_err = 6.5384830e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4432366
Pold_max = 1.4433291
den_err = 5.9802240e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4432273
Pold_max = 1.4433126
den_err = 5.4707228e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4432187
Pold_max = 1.4432974
den_err = 5.0055283e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4432107
Pold_max = 1.4432834
den_err = 4.5806310e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4432034
Pold_max = 1.4432704
den_err = 4.1924135e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4431967
Pold_max = 1.4432585
den_err = 3.8376064e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4431905
Pold_max = 1.4432475
den_err = 3.5132503e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4431848
Pold_max = 1.4432373
den_err = 3.2166636e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4431795
Pold_max = 1.4432279
den_err = 2.9476675e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4431746
Pold_max = 1.4432193
den_err = 2.7047073e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4431701
Pold_max = 1.4432113
den_err = 2.4816074e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4431660
Pold_max = 1.4432040
den_err = 2.2767826e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4431622
Pold_max = 1.4431972
den_err = 2.0887665e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4431587
Pold_max = 1.4431910
den_err = 1.9162042e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4431555
Pold_max = 1.4431852
den_err = 1.7578446e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4431525
Pold_max = 1.4431799
den_err = 1.6125343e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4431497
Pold_max = 1.4431750
den_err = 1.4792100e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4431472
Pold_max = 1.4431705
den_err = 1.3568925e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4431449
Pold_max = 1.4431664
den_err = 1.2446806e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4431427
Pold_max = 1.4431625
den_err = 1.1417451e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4431407
Pold_max = 1.4431590
den_err = 1.0473234e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4431389
Pold_max = 1.4431557
den_err = 9.6071464e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8170000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7590000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -515.44032
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.4790000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -515.70622
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Nuclear-nuclear calculations, time = 3.3220000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.377
actual force: n=  0 MOL[i].f[n]=  0.0724789634452
all forces: n= 

s=  0 force(s,n)=  (0.0724789634452-0j)
s=  1 force(s,n)=  (0.0690368896832-0j)
actual force: n=  1 MOL[i].f[n]=  0.161159830429
all forces: n= 

s=  0 force(s,n)=  (0.161159830429-0j)
s=  1 force(s,n)=  (0.161553170084-0j)
actual force: n=  2 MOL[i].f[n]=  0.139404779639
all forces: n= 

s=  0 force(s,n)=  (0.139404779639-0j)
s=  1 force(s,n)=  (0.136613972052-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0257014991475
all forces: n= 

s=  0 force(s,n)=  (-0.0257014991475-0j)
s=  1 force(s,n)=  (-0.0124538778667-0j)
actual force: n=  4 MOL[i].f[n]=  0.0694374248526
all forces: n= 

s=  0 force(s,n)=  (0.0694374248526-0j)
s=  1 force(s,n)=  (0.0813323447388-0j)
actual force: n=  5 MOL[i].f[n]=  0.049707470386
all forces: n= 

s=  0 force(s,n)=  (0.049707470386-0j)
s=  1 force(s,n)=  (0.0512763640366-0j)
actual force: n=  6 MOL[i].f[n]=  0.129717817497
all forces: n= 

s=  0 force(s,n)=  (0.129717817497-0j)
s=  1 force(s,n)=  (0.104512018166-0j)
actual force: n=  7 MOL[i].f[n]=  -0.00370407305572
all forces: n= 

s=  0 force(s,n)=  (-0.00370407305572-0j)
s=  1 force(s,n)=  (-0.0284300869117-0j)
actual force: n=  8 MOL[i].f[n]=  -0.100814782815
all forces: n= 

s=  0 force(s,n)=  (-0.100814782815-0j)
s=  1 force(s,n)=  (-0.0988031729169-0j)
actual force: n=  9 MOL[i].f[n]=  0.017387044227
all forces: n= 

s=  0 force(s,n)=  (0.017387044227-0j)
s=  1 force(s,n)=  (0.0163225902468-0j)
actual force: n=  10 MOL[i].f[n]=  0.0310242837374
all forces: n= 

s=  0 force(s,n)=  (0.0310242837374-0j)
s=  1 force(s,n)=  (0.0327387185454-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0747738125217
all forces: n= 

s=  0 force(s,n)=  (-0.0747738125217-0j)
s=  1 force(s,n)=  (-0.0743620902118-0j)
actual force: n=  12 MOL[i].f[n]=  -0.00713792147607
all forces: n= 

s=  0 force(s,n)=  (-0.00713792147607-0j)
s=  1 force(s,n)=  (-0.0203970137099-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0665192567552
all forces: n= 

s=  0 force(s,n)=  (-0.0665192567552-0j)
s=  1 force(s,n)=  (-0.0731437781285-0j)
actual force: n=  14 MOL[i].f[n]=  -0.00897588327161
all forces: n= 

s=  0 force(s,n)=  (-0.00897588327161-0j)
s=  1 force(s,n)=  (-0.0117370383732-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0223369556008
all forces: n= 

s=  0 force(s,n)=  (-0.0223369556008-0j)
s=  1 force(s,n)=  (-0.00523594875245-0j)
actual force: n=  16 MOL[i].f[n]=  -0.120401260896
all forces: n= 

s=  0 force(s,n)=  (-0.120401260896-0j)
s=  1 force(s,n)=  (-0.115559398741-0j)
actual force: n=  17 MOL[i].f[n]=  -0.160736585611
all forces: n= 

s=  0 force(s,n)=  (-0.160736585611-0j)
s=  1 force(s,n)=  (-0.161319867972-0j)
actual force: n=  18 MOL[i].f[n]=  -0.047499270566
all forces: n= 

s=  0 force(s,n)=  (-0.047499270566-0j)
s=  1 force(s,n)=  (-0.0473883630473-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0508213477368
all forces: n= 

s=  0 force(s,n)=  (-0.0508213477368-0j)
s=  1 force(s,n)=  (-0.0504047122581-0j)
actual force: n=  20 MOL[i].f[n]=  0.00142221057579
all forces: n= 

s=  0 force(s,n)=  (0.00142221057579-0j)
s=  1 force(s,n)=  (0.0020838310546-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00509050861574
all forces: n= 

s=  0 force(s,n)=  (-0.00509050861574-0j)
s=  1 force(s,n)=  (-0.00565721978468-0j)
actual force: n=  22 MOL[i].f[n]=  -0.050052873084
all forces: n= 

s=  0 force(s,n)=  (-0.050052873084-0j)
s=  1 force(s,n)=  (-0.0501474370393-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0499360628328
all forces: n= 

s=  0 force(s,n)=  (-0.0499360628328-0j)
s=  1 force(s,n)=  (-0.0494446421559-0j)
actual force: n=  24 MOL[i].f[n]=  0.017864769457
all forces: n= 

s=  0 force(s,n)=  (0.017864769457-0j)
s=  1 force(s,n)=  (0.0178862345378-0j)
actual force: n=  25 MOL[i].f[n]=  0.0052361165875
all forces: n= 

s=  0 force(s,n)=  (0.0052361165875-0j)
s=  1 force(s,n)=  (0.00525191460834-0j)
actual force: n=  26 MOL[i].f[n]=  0.0151483807524
all forces: n= 

s=  0 force(s,n)=  (0.0151483807524-0j)
s=  1 force(s,n)=  (0.0151679371359-0j)
actual force: n=  27 MOL[i].f[n]=  0.0339308445244
all forces: n= 

s=  0 force(s,n)=  (0.0339308445244-0j)
s=  1 force(s,n)=  (0.0332832616551-0j)
actual force: n=  28 MOL[i].f[n]=  0.0122194506016
all forces: n= 

s=  0 force(s,n)=  (0.0122194506016-0j)
s=  1 force(s,n)=  (0.0122865773412-0j)
actual force: n=  29 MOL[i].f[n]=  0.0166643998464
all forces: n= 

s=  0 force(s,n)=  (0.0166643998464-0j)
s=  1 force(s,n)=  (0.0162486449496-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0476685766948
all forces: n= 

s=  0 force(s,n)=  (-0.0476685766948-0j)
s=  1 force(s,n)=  (-0.0473725598388-0j)
actual force: n=  31 MOL[i].f[n]=  0.000310574656425
all forces: n= 

s=  0 force(s,n)=  (0.000310574656425-0j)
s=  1 force(s,n)=  (0.000133315445655-0j)
actual force: n=  32 MOL[i].f[n]=  0.0410027854242
all forces: n= 

s=  0 force(s,n)=  (0.0410027854242-0j)
s=  1 force(s,n)=  (0.041045182653-0j)
actual force: n=  33 MOL[i].f[n]=  -0.15070787259
all forces: n= 

s=  0 force(s,n)=  (-0.15070787259-0j)
s=  1 force(s,n)=  (-0.0795712293165-0j)
actual force: n=  34 MOL[i].f[n]=  0.0488113893102
all forces: n= 

s=  0 force(s,n)=  (0.0488113893102-0j)
s=  1 force(s,n)=  (0.0591257470801-0j)
actual force: n=  35 MOL[i].f[n]=  0.091733351628
all forces: n= 

s=  0 force(s,n)=  (0.091733351628-0j)
s=  1 force(s,n)=  (0.151482866216-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0068432525627
all forces: n= 

s=  0 force(s,n)=  (-0.0068432525627-0j)
s=  1 force(s,n)=  (-0.0148193514716-0j)
actual force: n=  37 MOL[i].f[n]=  0.0231101912732
all forces: n= 

s=  0 force(s,n)=  (0.0231101912732-0j)
s=  1 force(s,n)=  (0.0214849182129-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0213227648399
all forces: n= 

s=  0 force(s,n)=  (-0.0213227648399-0j)
s=  1 force(s,n)=  (-0.0195491662244-0j)
actual force: n=  39 MOL[i].f[n]=  0.0463996689348
all forces: n= 

s=  0 force(s,n)=  (0.0463996689348-0j)
s=  1 force(s,n)=  (-0.0741406244651-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0412577875694
all forces: n= 

s=  0 force(s,n)=  (-0.0412577875694-0j)
s=  1 force(s,n)=  (-0.0462098168319-0j)
actual force: n=  41 MOL[i].f[n]=  0.0398625505944
all forces: n= 

s=  0 force(s,n)=  (0.0398625505944-0j)
s=  1 force(s,n)=  (0.0183048185247-0j)
actual force: n=  42 MOL[i].f[n]=  0.0195681051894
all forces: n= 

s=  0 force(s,n)=  (0.0195681051894-0j)
s=  1 force(s,n)=  (0.039448164269-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0171120482835
all forces: n= 

s=  0 force(s,n)=  (-0.0171120482835-0j)
s=  1 force(s,n)=  (-0.0298254806816-0j)
actual force: n=  44 MOL[i].f[n]=  0.0320809166928
all forces: n= 

s=  0 force(s,n)=  (0.0320809166928-0j)
s=  1 force(s,n)=  (0.0167158079372-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0445021248883
all forces: n= 

s=  0 force(s,n)=  (-0.0445021248883-0j)
s=  1 force(s,n)=  (0.0419377644384-0j)
actual force: n=  46 MOL[i].f[n]=  0.0782994650657
all forces: n= 

s=  0 force(s,n)=  (0.0782994650657-0j)
s=  1 force(s,n)=  (0.0584542830143-0j)
actual force: n=  47 MOL[i].f[n]=  0.00727962680081
all forces: n= 

s=  0 force(s,n)=  (0.00727962680081-0j)
s=  1 force(s,n)=  (-0.0532364178603-0j)
actual force: n=  48 MOL[i].f[n]=  0.0851005123017
all forces: n= 

s=  0 force(s,n)=  (0.0851005123017-0j)
s=  1 force(s,n)=  (0.0219909354888-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0707601420203
all forces: n= 

s=  0 force(s,n)=  (-0.0707601420203-0j)
s=  1 force(s,n)=  (-0.0258643405865-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0208559023622
all forces: n= 

s=  0 force(s,n)=  (-0.0208559023622-0j)
s=  1 force(s,n)=  (-0.00422935498089-0j)
actual force: n=  51 MOL[i].f[n]=  0.0504501837894
all forces: n= 

s=  0 force(s,n)=  (0.0504501837894-0j)
s=  1 force(s,n)=  (0.0307435035763-0j)
actual force: n=  52 MOL[i].f[n]=  0.00694754321148
all forces: n= 

s=  0 force(s,n)=  (0.00694754321148-0j)
s=  1 force(s,n)=  (0.00856005453148-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0535223330555
all forces: n= 

s=  0 force(s,n)=  (-0.0535223330555-0j)
s=  1 force(s,n)=  (-0.00224978737463-0j)
actual force: n=  54 MOL[i].f[n]=  0.000710994707134
all forces: n= 

s=  0 force(s,n)=  (0.000710994707134-0j)
s=  1 force(s,n)=  (0.0303421564313-0j)
actual force: n=  55 MOL[i].f[n]=  0.0373331261817
all forces: n= 

s=  0 force(s,n)=  (0.0373331261817-0j)
s=  1 force(s,n)=  (0.0292829184713-0j)
actual force: n=  56 MOL[i].f[n]=  -0.00326243517391
all forces: n= 

s=  0 force(s,n)=  (-0.00326243517391-0j)
s=  1 force(s,n)=  (-0.0691435406492-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0375852297088
all forces: n= 

s=  0 force(s,n)=  (-0.0375852297088-0j)
s=  1 force(s,n)=  (-0.03186633725-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00443245819832
all forces: n= 

s=  0 force(s,n)=  (-0.00443245819832-0j)
s=  1 force(s,n)=  (-0.00680121634213-0j)
actual force: n=  59 MOL[i].f[n]=  -0.000495052037465
all forces: n= 

s=  0 force(s,n)=  (-0.000495052037465-0j)
s=  1 force(s,n)=  (-0.00394781130014-0j)
actual force: n=  60 MOL[i].f[n]=  0.00372500999973
all forces: n= 

s=  0 force(s,n)=  (0.00372500999973-0j)
s=  1 force(s,n)=  (0.0348468014003-0j)
actual force: n=  61 MOL[i].f[n]=  0.0406164486139
all forces: n= 

s=  0 force(s,n)=  (0.0406164486139-0j)
s=  1 force(s,n)=  (0.0185515258882-0j)
actual force: n=  62 MOL[i].f[n]=  0.0245087244657
all forces: n= 

s=  0 force(s,n)=  (0.0245087244657-0j)
s=  1 force(s,n)=  (0.0191565170092-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0477009987773
all forces: n= 

s=  0 force(s,n)=  (-0.0477009987773-0j)
s=  1 force(s,n)=  (-0.0549538561492-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0592348394187
all forces: n= 

s=  0 force(s,n)=  (-0.0592348394187-0j)
s=  1 force(s,n)=  (-0.0432797746794-0j)
actual force: n=  65 MOL[i].f[n]=  0.0140635203571
all forces: n= 

s=  0 force(s,n)=  (0.0140635203571-0j)
s=  1 force(s,n)=  (0.0111214517625-0j)
actual force: n=  66 MOL[i].f[n]=  0.0964547985139
all forces: n= 

s=  0 force(s,n)=  (0.0964547985139-0j)
s=  1 force(s,n)=  (0.0804923257699-0j)
actual force: n=  67 MOL[i].f[n]=  -0.046008205149
all forces: n= 

s=  0 force(s,n)=  (-0.046008205149-0j)
s=  1 force(s,n)=  (-0.0295057441145-0j)
actual force: n=  68 MOL[i].f[n]=  0.0447109110037
all forces: n= 

s=  0 force(s,n)=  (0.0447109110037-0j)
s=  1 force(s,n)=  (0.0924950863798-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0841052889643
all forces: n= 

s=  0 force(s,n)=  (-0.0841052889643-0j)
s=  1 force(s,n)=  (-0.0816774308667-0j)
actual force: n=  70 MOL[i].f[n]=  0.0112333389754
all forces: n= 

s=  0 force(s,n)=  (0.0112333389754-0j)
s=  1 force(s,n)=  (0.00181174319346-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0230762464056
all forces: n= 

s=  0 force(s,n)=  (-0.0230762464056-0j)
s=  1 force(s,n)=  (-0.0249004248546-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0232348208863
all forces: n= 

s=  0 force(s,n)=  (-0.0232348208863-0j)
s=  1 force(s,n)=  (-0.023727420658-0j)
actual force: n=  73 MOL[i].f[n]=  0.0171108780607
all forces: n= 

s=  0 force(s,n)=  (0.0171108780607-0j)
s=  1 force(s,n)=  (0.0157137723676-0j)
actual force: n=  74 MOL[i].f[n]=  0.00395753514343
all forces: n= 

s=  0 force(s,n)=  (0.00395753514343-0j)
s=  1 force(s,n)=  (0.00431460095985-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0236743921085
all forces: n= 

s=  0 force(s,n)=  (-0.0236743921085-0j)
s=  1 force(s,n)=  (-0.0215814124859-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0125457693907
all forces: n= 

s=  0 force(s,n)=  (-0.0125457693907-0j)
s=  1 force(s,n)=  (-0.00710921720812-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0037753023828
all forces: n= 

s=  0 force(s,n)=  (-0.0037753023828-0j)
s=  1 force(s,n)=  (-0.00310376579659-0j)
half  4.55578732874 -7.10934038355 -0.0257014991475 -113.531828013
end  4.55578732874 -7.36635537502 -0.0257014991475 0.181499667379
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.55578732874 -7.36635537502 -0.0257014991475
n= 0 D(0,1,n)=  0.376134531797
n= 1 D(0,1,n)=  23.4973316901
n= 2 D(0,1,n)=  13.4848279036
n= 3 D(0,1,n)=  5.89761790621
n= 4 D(0,1,n)=  -3.21792614409
n= 5 D(0,1,n)=  0.0107656533743
n= 6 D(0,1,n)=  3.17296896868
n= 7 D(0,1,n)=  -0.390933688468
n= 8 D(0,1,n)=  -0.267376674313
n= 9 D(0,1,n)=  -7.72448002304
n= 10 D(0,1,n)=  13.2864046052
n= 11 D(0,1,n)=  -10.9556989699
n= 12 D(0,1,n)=  -9.72341650465
n= 13 D(0,1,n)=  -6.6092511526
n= 14 D(0,1,n)=  -6.74606586175
n= 15 D(0,1,n)=  -13.5188528468
n= 16 D(0,1,n)=  -21.2244197927
n= 17 D(0,1,n)=  4.92353821015
n= 18 D(0,1,n)=  1.39631942476
n= 19 D(0,1,n)=  0.873579988101
n= 20 D(0,1,n)=  2.00650961338
n= 21 D(0,1,n)=  -0.411866961697
n= 22 D(0,1,n)=  1.32026134591
n= 23 D(0,1,n)=  0.715147581247
n= 24 D(0,1,n)=  1.65297505534
n= 25 D(0,1,n)=  0.528423183696
n= 26 D(0,1,n)=  2.89313467176
n= 27 D(0,1,n)=  3.23511895478
n= 28 D(0,1,n)=  1.00587448762
n= 29 D(0,1,n)=  0.584300767448
n= 30 D(0,1,n)=  15.329704275
n= 31 D(0,1,n)=  -0.526829862067
n= 32 D(0,1,n)=  -2.8314199895
n= 33 D(0,1,n)=  6.06847774817
n= 34 D(0,1,n)=  -12.7507576743
n= 35 D(0,1,n)=  -8.6059436625
n= 36 D(0,1,n)=  -4.2647764003
n= 37 D(0,1,n)=  4.59572299833
n= 38 D(0,1,n)=  6.31943022149
n= 39 D(0,1,n)=  -8.88181079662
n= 40 D(0,1,n)=  -7.21487933981
n= 41 D(0,1,n)=  -6.5112959217
n= 42 D(0,1,n)=  1.62951652281
n= 43 D(0,1,n)=  0.479178742342
n= 44 D(0,1,n)=  -0.357216839257
n= 45 D(0,1,n)=  -5.3760210642
n= 46 D(0,1,n)=  5.47969330144
n= 47 D(0,1,n)=  -4.18524093135
n= 48 D(0,1,n)=  -6.52850408659
n= 49 D(0,1,n)=  -0.757243830436
n= 50 D(0,1,n)=  29.9595269942
n= 51 D(0,1,n)=  -14.1681310408
n= 52 D(0,1,n)=  1.06406804772
n= 53 D(0,1,n)=  2.19485992327
n= 54 D(0,1,n)=  1.75404800331
n= 55 D(0,1,n)=  -3.18317400258
n= 56 D(0,1,n)=  -3.4658330972
n= 57 D(0,1,n)=  8.13919153066
n= 58 D(0,1,n)=  2.2111444625
n= 59 D(0,1,n)=  -16.6920471485
n= 60 D(0,1,n)=  -2.10751812028
n= 61 D(0,1,n)=  5.85684581603
n= 62 D(0,1,n)=  10.0264255364
n= 63 D(0,1,n)=  16.6330524423
n= 64 D(0,1,n)=  -5.21620774825
n= 65 D(0,1,n)=  -0.620111971376
n= 66 D(0,1,n)=  -10.1124708031
n= 67 D(0,1,n)=  -3.95138268452
n= 68 D(0,1,n)=  -23.0260456449
n= 69 D(0,1,n)=  17.5294688845
n= 70 D(0,1,n)=  4.37084063234
n= 71 D(0,1,n)=  12.2098952135
n= 72 D(0,1,n)=  -0.0303224687179
n= 73 D(0,1,n)=  -0.10653896939
n= 74 D(0,1,n)=  -0.374164508791
n= 75 D(0,1,n)=  0.0335768684014
n= 76 D(0,1,n)=  0.580175587864
n= 77 D(0,1,n)=  -0.689901068734
v=  [0.00017102385840095112, -0.00012736414641338311, -1.9894984585211494e-05, -0.00034818900619874225, 0.00075154478933767317, -0.0008307229087723962, -0.00051436215881800452, -0.00044155871792792245, 0.00053469304397837838, 0.00040874301386004515, -0.00075439676968373217, 0.00068851327339629874, -0.00020564885147196171, 0.00014729460665736756, 0.00033364160034476026, -0.00034113155954496429, 0.00047815362892665244, -0.00029602821559517056, 0.0014344533228078538, -0.0022969836844781277, -0.00093438542430637739, -6.706036631665153e-05, 0.00038863018190567948, -0.00064766812109337166, -0.0012461053902838907, -0.00054078103518857184, -0.0039102739854266514, 0.0022569916157065299, -0.001292320194782273, -0.00027637124490483152, 0.0010468696430165263, -0.00087216584311965053, -0.00047327700910865234, -3.2083511832245706e-06, -0.00022216204751195171, -0.00047750614889791287, 0.0036318392297628485, 0.00065420839967407062, -0.0006643811969649808, -0.00051191894764841231, 0.00019979505167950245, 0.00087589880344666527, 0.0014353632567450812, -0.0033112645686500936, 0.0001231785037983293, 0.00031260637841856709, 0.0004362804899464572, 0.00019737069643477664, -9.2709963005838009e-06, 7.2403103520555046e-06, -0.00039004928152952696, -0.00046847355694655009, -0.00015514477385733733, 0.00038449747569038311, 0.00058137306452289077, 3.1861096084260203e-05, 0.00029720331895068277, -0.0015272249428700238, 0.0010113070315497725, 0.002778428981203937, -0.00039289455928470787, -0.00020104252211329874, -0.00069598745509529447, 7.5779193341295929e-05, -0.0023872842416346723, -0.00089031800494255816, 0.00087650374194036835, 0.00055253014969624083, -0.00021400152081703919, 0.0023044757092815921, 0.00098160239139547423, 0.000135194548529924, -0.00089501697676857704, -0.00033323253121874562, -0.00025784397675224284, -0.0021294931237921966, -0.00033479214083822074, -0.00039016108157457986]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999871
Pold_max = 1.9999923
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999923
den_err = 1.9999013
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999927
Pold_max = 1.9999871
den_err = 1.9999374
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999958
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999920
Pold_max = 1.9999927
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999928
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999920
Pold_max = 1.9999920
den_err = 1.9999928
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999880
Pold_max = 1.9999997
den_err = 0.39999854
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998807
Pold_max = 1.6006979
den_err = 0.31999362
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9426382
Pold_max = 1.5080960
den_err = 0.25597513
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5338126
Pold_max = 1.3836511
den_err = 0.19269615
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5072872
Pold_max = 1.3060236
den_err = 0.12944509
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4882785
Pold_max = 1.3292712
den_err = 0.10569365
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4749826
Pold_max = 1.3582346
den_err = 0.085691636
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4659265
Pold_max = 1.3789927
den_err = 0.069224000
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4618787
Pold_max = 1.3939410
den_err = 0.055807144
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4589364
Pold_max = 1.4054642
den_err = 0.044935818
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4567644
Pold_max = 1.4167471
den_err = 0.036154546
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4551372
Pold_max = 1.4251849
den_err = 0.029074779
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4539000
Pold_max = 1.4315008
den_err = 0.023373477
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4529449
Pold_max = 1.4362281
den_err = 0.018785667
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4521961
Pold_max = 1.4397625
den_err = 0.015095660
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4515995
Pold_max = 1.4423990
den_err = 0.012128695
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4511163
Pold_max = 1.4443584
den_err = 0.0097435726
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4507183
Pold_max = 1.4458066
den_err = 0.0078264300
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4503854
Pold_max = 1.4468686
den_err = 0.0062855575
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4501025
Pold_max = 1.4476385
den_err = 0.0052336031
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4498586
Pold_max = 1.4481879
den_err = 0.0043807197
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4496458
Pold_max = 1.4485708
den_err = 0.0036852934
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4494579
Pold_max = 1.4488284
den_err = 0.0031242709
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4492904
Pold_max = 1.4489919
den_err = 0.0026602287
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4491398
Pold_max = 1.4490851
den_err = 0.0022751615
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4490036
Pold_max = 1.4491261
den_err = 0.0019545168
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4488796
Pold_max = 1.4491289
den_err = 0.0016865255
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4487664
Pold_max = 1.4491038
den_err = 0.0014616628
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4486627
Pold_max = 1.4490590
den_err = 0.0012722131
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4485673
Pold_max = 1.4490005
den_err = 0.0011119191
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4484796
Pold_max = 1.4489329
den_err = 0.00097570014
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4483987
Pold_max = 1.4488598
den_err = 0.00085942440
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4483240
Pold_max = 1.4487837
den_err = 0.00075972613
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4482551
Pold_max = 1.4487067
den_err = 0.00067385830
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4481914
Pold_max = 1.4486302
den_err = 0.00059957402
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4481326
Pold_max = 1.4485552
den_err = 0.00053503103
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4480783
Pold_max = 1.4484824
den_err = 0.00047871487
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4480281
Pold_max = 1.4484124
den_err = 0.00042937692
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4479817
Pold_max = 1.4483456
den_err = 0.00038598448
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4479389
Pold_max = 1.4482821
den_err = 0.00034768054
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4478994
Pold_max = 1.4482220
den_err = 0.00031375131
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4478629
Pold_max = 1.4481654
den_err = 0.00028359997
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4478293
Pold_max = 1.4481122
den_err = 0.00025672552
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4477982
Pold_max = 1.4480624
den_err = 0.00023270557
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4477696
Pold_max = 1.4480157
den_err = 0.00021118251
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4477432
Pold_max = 1.4479722
den_err = 0.00019185217
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4477188
Pold_max = 1.4479317
den_err = 0.00017445470
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4476964
Pold_max = 1.4478940
den_err = 0.00015876708
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4476757
Pold_max = 1.4478590
den_err = 0.00014459705
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4476567
Pold_max = 1.4478265
den_err = 0.00013177814
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4476392
Pold_max = 1.4477963
den_err = 0.00012016555
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4476230
Pold_max = 1.4477684
den_err = 0.00010963283
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4476081
Pold_max = 1.4477425
den_err = 0.00010006908
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4475944
Pold_max = 1.4477186
den_err = 9.1376695e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4475818
Pold_max = 1.4476965
den_err = 8.3469436e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4475702
Pold_max = 1.4476761
den_err = 7.6270854e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4475596
Pold_max = 1.4476573
den_err = 6.9712965e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4475497
Pold_max = 1.4476399
den_err = 6.3735136e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4475407
Pold_max = 1.4476238
den_err = 5.8283138e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4475324
Pold_max = 1.4476090
den_err = 5.3308359e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4475247
Pold_max = 1.4475953
den_err = 4.8767117e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4475177
Pold_max = 1.4475827
den_err = 4.4620083e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4475112
Pold_max = 1.4475711
den_err = 4.0831782e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4475052
Pold_max = 1.4475604
den_err = 3.7370164e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4474997
Pold_max = 1.4475506
den_err = 3.4206226e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4474947
Pold_max = 1.4475415
den_err = 3.1313695e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4474900
Pold_max = 1.4475331
den_err = 2.8668733e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4474857
Pold_max = 1.4475254
den_err = 2.6249699e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4474818
Pold_max = 1.4475184
den_err = 2.4036920e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4474782
Pold_max = 1.4475118
den_err = 2.2012502e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4474748
Pold_max = 1.4475058
den_err = 2.0160155e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4474718
Pold_max = 1.4475003
den_err = 1.8465042e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4474689
Pold_max = 1.4474952
den_err = 1.6916758e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4474664
Pold_max = 1.4474905
den_err = 1.5516191e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4474640
Pold_max = 1.4474862
den_err = 1.4231336e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4474618
Pold_max = 1.4474822
den_err = 1.3052728e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4474597
Pold_max = 1.4474786
den_err = 1.1971655e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4474579
Pold_max = 1.4474752
den_err = 1.0980101e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4474562
Pold_max = 1.4474721
den_err = 1.0070697e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4474546
Pold_max = 1.4474693
den_err = 9.2366692e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8190000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7120000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -515.49685
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3070000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -515.76406
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3080000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.146
actual force: n=  0 MOL[i].f[n]=  0.0722195518712
all forces: n= 

s=  0 force(s,n)=  (0.0722195518712-0j)
s=  1 force(s,n)=  (0.0676392555044-0j)
actual force: n=  1 MOL[i].f[n]=  0.164428357098
all forces: n= 

s=  0 force(s,n)=  (0.164428357098-0j)
s=  1 force(s,n)=  (0.165778428068-0j)
actual force: n=  2 MOL[i].f[n]=  0.138904177595
all forces: n= 

s=  0 force(s,n)=  (0.138904177595-0j)
s=  1 force(s,n)=  (0.137067034913-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0415447814043
all forces: n= 

s=  0 force(s,n)=  (-0.0415447814043-0j)
s=  1 force(s,n)=  (-0.0222968506551-0j)
actual force: n=  4 MOL[i].f[n]=  0.0542138851302
all forces: n= 

s=  0 force(s,n)=  (0.0542138851302-0j)
s=  1 force(s,n)=  (0.0704059763534-0j)
actual force: n=  5 MOL[i].f[n]=  0.0588072807355
all forces: n= 

s=  0 force(s,n)=  (0.0588072807355-0j)
s=  1 force(s,n)=  (0.0584693902854-0j)
actual force: n=  6 MOL[i].f[n]=  0.167266103643
all forces: n= 

s=  0 force(s,n)=  (0.167266103643-0j)
s=  1 force(s,n)=  (0.135823036951-0j)
actual force: n=  7 MOL[i].f[n]=  0.00293554003465
all forces: n= 

s=  0 force(s,n)=  (0.00293554003465-0j)
s=  1 force(s,n)=  (-0.0247077188383-0j)
actual force: n=  8 MOL[i].f[n]=  -0.126293539072
all forces: n= 

s=  0 force(s,n)=  (-0.126293539072-0j)
s=  1 force(s,n)=  (-0.119995388526-0j)
actual force: n=  9 MOL[i].f[n]=  -0.00717165985423
all forces: n= 

s=  0 force(s,n)=  (-0.00717165985423-0j)
s=  1 force(s,n)=  (-0.00740333210105-0j)
actual force: n=  10 MOL[i].f[n]=  0.0211286402903
all forces: n= 

s=  0 force(s,n)=  (0.0211286402903-0j)
s=  1 force(s,n)=  (0.0215072222952-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0848764141068
all forces: n= 

s=  0 force(s,n)=  (-0.0848764141068-0j)
s=  1 force(s,n)=  (-0.0863043287661-0j)
actual force: n=  12 MOL[i].f[n]=  0.000529297619628
all forces: n= 

s=  0 force(s,n)=  (0.000529297619628-0j)
s=  1 force(s,n)=  (-0.0177789463167-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0710766752679
all forces: n= 

s=  0 force(s,n)=  (-0.0710766752679-0j)
s=  1 force(s,n)=  (-0.0792260908541-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0163977405429
all forces: n= 

s=  0 force(s,n)=  (-0.0163977405429-0j)
s=  1 force(s,n)=  (-0.0185751921632-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0149776047756
all forces: n= 

s=  0 force(s,n)=  (-0.0149776047756-0j)
s=  1 force(s,n)=  (0.00714393636506-0j)
actual force: n=  16 MOL[i].f[n]=  -0.135728843002
all forces: n= 

s=  0 force(s,n)=  (-0.135728843002-0j)
s=  1 force(s,n)=  (-0.130310328516-0j)
actual force: n=  17 MOL[i].f[n]=  -0.173451515796
all forces: n= 

s=  0 force(s,n)=  (-0.173451515796-0j)
s=  1 force(s,n)=  (-0.175183651385-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0451551343983
all forces: n= 

s=  0 force(s,n)=  (-0.0451551343983-0j)
s=  1 force(s,n)=  (-0.0449024442617-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0429947176338
all forces: n= 

s=  0 force(s,n)=  (-0.0429947176338-0j)
s=  1 force(s,n)=  (-0.0424491862673-0j)
actual force: n=  20 MOL[i].f[n]=  0.00342158901161
all forces: n= 

s=  0 force(s,n)=  (0.00342158901161-0j)
s=  1 force(s,n)=  (0.0040353520494-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00576741352825
all forces: n= 

s=  0 force(s,n)=  (-0.00576741352825-0j)
s=  1 force(s,n)=  (-0.00638127773166-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0487405766488
all forces: n= 

s=  0 force(s,n)=  (-0.0487405766488-0j)
s=  1 force(s,n)=  (-0.0486949672412-0j)
actual force: n=  23 MOL[i].f[n]=  -0.049606615768
all forces: n= 

s=  0 force(s,n)=  (-0.049606615768-0j)
s=  1 force(s,n)=  (-0.0490074622061-0j)
actual force: n=  24 MOL[i].f[n]=  0.0401459199591
all forces: n= 

s=  0 force(s,n)=  (0.0401459199591-0j)
s=  1 force(s,n)=  (0.0399328324378-0j)
actual force: n=  25 MOL[i].f[n]=  0.0175932644577
all forces: n= 

s=  0 force(s,n)=  (0.0175932644577-0j)
s=  1 force(s,n)=  (0.0176246614638-0j)
actual force: n=  26 MOL[i].f[n]=  0.0254682437761
all forces: n= 

s=  0 force(s,n)=  (0.0254682437761-0j)
s=  1 force(s,n)=  (0.0253863543745-0j)
actual force: n=  27 MOL[i].f[n]=  0.0318069732969
all forces: n= 

s=  0 force(s,n)=  (0.0318069732969-0j)
s=  1 force(s,n)=  (0.0309849476284-0j)
actual force: n=  28 MOL[i].f[n]=  0.0172387983374
all forces: n= 

s=  0 force(s,n)=  (0.0172387983374-0j)
s=  1 force(s,n)=  (0.0172458253976-0j)
actual force: n=  29 MOL[i].f[n]=  0.0221863412817
all forces: n= 

s=  0 force(s,n)=  (0.0221863412817-0j)
s=  1 force(s,n)=  (0.0215742372316-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0581040008387
all forces: n= 

s=  0 force(s,n)=  (-0.0581040008387-0j)
s=  1 force(s,n)=  (-0.0576321771112-0j)
actual force: n=  31 MOL[i].f[n]=  0.00364931529315
all forces: n= 

s=  0 force(s,n)=  (0.00364931529315-0j)
s=  1 force(s,n)=  (0.00336634081235-0j)
actual force: n=  32 MOL[i].f[n]=  0.0506454026837
all forces: n= 

s=  0 force(s,n)=  (0.0506454026837-0j)
s=  1 force(s,n)=  (0.0507175475282-0j)
actual force: n=  33 MOL[i].f[n]=  -0.157251803404
all forces: n= 

s=  0 force(s,n)=  (-0.157251803404-0j)
s=  1 force(s,n)=  (-0.0878480042197-0j)
actual force: n=  34 MOL[i].f[n]=  0.0405856207938
all forces: n= 

s=  0 force(s,n)=  (0.0405856207938-0j)
s=  1 force(s,n)=  (0.0500472971017-0j)
actual force: n=  35 MOL[i].f[n]=  0.133876106229
all forces: n= 

s=  0 force(s,n)=  (0.133876106229-0j)
s=  1 force(s,n)=  (0.186166123727-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0120778605468
all forces: n= 

s=  0 force(s,n)=  (-0.0120778605468-0j)
s=  1 force(s,n)=  (-0.0195261712299-0j)
actual force: n=  37 MOL[i].f[n]=  0.0293222966411
all forces: n= 

s=  0 force(s,n)=  (0.0293222966411-0j)
s=  1 force(s,n)=  (0.0282181158075-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0185778661536
all forces: n= 

s=  0 force(s,n)=  (-0.0185778661536-0j)
s=  1 force(s,n)=  (-0.0164796889889-0j)
actual force: n=  39 MOL[i].f[n]=  0.0713003014118
all forces: n= 

s=  0 force(s,n)=  (0.0713003014118-0j)
s=  1 force(s,n)=  (-0.0541686558092-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0879999637993
all forces: n= 

s=  0 force(s,n)=  (-0.0879999637993-0j)
s=  1 force(s,n)=  (-0.0909887798921-0j)
actual force: n=  41 MOL[i].f[n]=  -0.015301241477
all forces: n= 

s=  0 force(s,n)=  (-0.015301241477-0j)
s=  1 force(s,n)=  (-0.0235556614527-0j)
actual force: n=  42 MOL[i].f[n]=  -0.00354228481529
all forces: n= 

s=  0 force(s,n)=  (-0.00354228481529-0j)
s=  1 force(s,n)=  (0.0195189433352-0j)
actual force: n=  43 MOL[i].f[n]=  0.0386777909254
all forces: n= 

s=  0 force(s,n)=  (0.0386777909254-0j)
s=  1 force(s,n)=  (0.0206780551693-0j)
actual force: n=  44 MOL[i].f[n]=  0.0473374905626
all forces: n= 

s=  0 force(s,n)=  (0.0473374905626-0j)
s=  1 force(s,n)=  (0.0285371988691-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0647875299627
all forces: n= 

s=  0 force(s,n)=  (-0.0647875299627-0j)
s=  1 force(s,n)=  (0.0224758115034-0j)
actual force: n=  46 MOL[i].f[n]=  0.0750294661213
all forces: n= 

s=  0 force(s,n)=  (0.0750294661213-0j)
s=  1 force(s,n)=  (0.0642971530853-0j)
actual force: n=  47 MOL[i].f[n]=  0.0165518733417
all forces: n= 

s=  0 force(s,n)=  (0.0165518733417-0j)
s=  1 force(s,n)=  (-0.0440601179765-0j)
actual force: n=  48 MOL[i].f[n]=  0.0931940362049
all forces: n= 

s=  0 force(s,n)=  (0.0931940362049-0j)
s=  1 force(s,n)=  (0.0361247114198-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0747414067167
all forces: n= 

s=  0 force(s,n)=  (-0.0747414067167-0j)
s=  1 force(s,n)=  (-0.0333796022215-0j)
actual force: n=  50 MOL[i].f[n]=  0.0231415614192
all forces: n= 

s=  0 force(s,n)=  (0.0231415614192-0j)
s=  1 force(s,n)=  (0.038885359845-0j)
actual force: n=  51 MOL[i].f[n]=  0.0625568163579
all forces: n= 

s=  0 force(s,n)=  (0.0625568163579-0j)
s=  1 force(s,n)=  (0.0420212138994-0j)
actual force: n=  52 MOL[i].f[n]=  0.00429341478298
all forces: n= 

s=  0 force(s,n)=  (0.00429341478298-0j)
s=  1 force(s,n)=  (0.0037329849661-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0686289542561
all forces: n= 

s=  0 force(s,n)=  (-0.0686289542561-0j)
s=  1 force(s,n)=  (-0.0217155629944-0j)
actual force: n=  54 MOL[i].f[n]=  0.025018678825
all forces: n= 

s=  0 force(s,n)=  (0.025018678825-0j)
s=  1 force(s,n)=  (0.0539872766085-0j)
actual force: n=  55 MOL[i].f[n]=  0.0391565804211
all forces: n= 

s=  0 force(s,n)=  (0.0391565804211-0j)
s=  1 force(s,n)=  (0.0309066334518-0j)
actual force: n=  56 MOL[i].f[n]=  -0.00753705892318
all forces: n= 

s=  0 force(s,n)=  (-0.00753705892318-0j)
s=  1 force(s,n)=  (-0.0659536632631-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0395425003439
all forces: n= 

s=  0 force(s,n)=  (-0.0395425003439-0j)
s=  1 force(s,n)=  (-0.0339948770687-0j)
actual force: n=  58 MOL[i].f[n]=  0.000907955513216
all forces: n= 

s=  0 force(s,n)=  (0.000907955513216-0j)
s=  1 force(s,n)=  (-0.00119561154764-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0435218839256
all forces: n= 

s=  0 force(s,n)=  (-0.0435218839256-0j)
s=  1 force(s,n)=  (-0.0465753194606-0j)
actual force: n=  60 MOL[i].f[n]=  0.015697365558
all forces: n= 

s=  0 force(s,n)=  (0.015697365558-0j)
s=  1 force(s,n)=  (0.039311247218-0j)
actual force: n=  61 MOL[i].f[n]=  0.0361780756345
all forces: n= 

s=  0 force(s,n)=  (0.0361780756345-0j)
s=  1 force(s,n)=  (0.0141063501836-0j)
actual force: n=  62 MOL[i].f[n]=  0.0479296405632
all forces: n= 

s=  0 force(s,n)=  (0.0479296405632-0j)
s=  1 force(s,n)=  (0.0425840944681-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0427861648099
all forces: n= 

s=  0 force(s,n)=  (-0.0427861648099-0j)
s=  1 force(s,n)=  (-0.0500079943931-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0545294671862
all forces: n= 

s=  0 force(s,n)=  (-0.0545294671862-0j)
s=  1 force(s,n)=  (-0.0384839110067-0j)
actual force: n=  65 MOL[i].f[n]=  0.0178707561902
all forces: n= 

s=  0 force(s,n)=  (0.0178707561902-0j)
s=  1 force(s,n)=  (0.014320375467-0j)
actual force: n=  66 MOL[i].f[n]=  0.0571862985517
all forces: n= 

s=  0 force(s,n)=  (0.0571862985517-0j)
s=  1 force(s,n)=  (0.0472102165464-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0428501494812
all forces: n= 

s=  0 force(s,n)=  (-0.0428501494812-0j)
s=  1 force(s,n)=  (-0.0256201229532-0j)
actual force: n=  68 MOL[i].f[n]=  0.0682172333569
all forces: n= 

s=  0 force(s,n)=  (0.0682172333569-0j)
s=  1 force(s,n)=  (0.110607589814-0j)
actual force: n=  69 MOL[i].f[n]=  -0.112929296393
all forces: n= 

s=  0 force(s,n)=  (-0.112929296393-0j)
s=  1 force(s,n)=  (-0.110340416704-0j)
actual force: n=  70 MOL[i].f[n]=  0.010539352033
all forces: n= 

s=  0 force(s,n)=  (0.010539352033-0j)
s=  1 force(s,n)=  (0.00126592312367-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0327582513231
all forces: n= 

s=  0 force(s,n)=  (-0.0327582513231-0j)
s=  1 force(s,n)=  (-0.0345727139676-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0229780565002
all forces: n= 

s=  0 force(s,n)=  (-0.0229780565002-0j)
s=  1 force(s,n)=  (-0.0235703847558-0j)
actual force: n=  73 MOL[i].f[n]=  0.0168583042161
all forces: n= 

s=  0 force(s,n)=  (0.0168583042161-0j)
s=  1 force(s,n)=  (0.0154615455655-0j)
actual force: n=  74 MOL[i].f[n]=  0.00241678873155
all forces: n= 

s=  0 force(s,n)=  (0.00241678873155-0j)
s=  1 force(s,n)=  (0.00275778247454-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00830525172355
all forces: n= 

s=  0 force(s,n)=  (-0.00830525172355-0j)
s=  1 force(s,n)=  (-0.00632189705921-0j)
actual force: n=  76 MOL[i].f[n]=  -0.014074857988
all forces: n= 

s=  0 force(s,n)=  (-0.014074857988-0j)
s=  1 force(s,n)=  (-0.0095861935063-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0198234041346
all forces: n= 

s=  0 force(s,n)=  (-0.0198234041346-0j)
s=  1 force(s,n)=  (-0.019129689897-0j)
half  4.54882354862 -7.6233703665 -0.0415447814043 -113.521264167
end  4.54882354862 -8.03881818054 -0.0415447814043 0.171453380327
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.54882354862 -8.03881818054 -0.0415447814043
n= 0 D(0,1,n)=  5.69070921964
n= 1 D(0,1,n)=  0.578736314668
n= 2 D(0,1,n)=  5.98790204576
n= 3 D(0,1,n)=  2.67406691152
n= 4 D(0,1,n)=  -1.53497301863
n= 5 D(0,1,n)=  -5.39143786567
n= 6 D(0,1,n)=  11.5393384677
n= 7 D(0,1,n)=  -4.67303113073
n= 8 D(0,1,n)=  -8.51897322538
n= 9 D(0,1,n)=  -7.80846496668
n= 10 D(0,1,n)=  4.65573172152
n= 11 D(0,1,n)=  -8.08957604454
n= 12 D(0,1,n)=  -6.69891396747
n= 13 D(0,1,n)=  -2.91328615453
n= 14 D(0,1,n)=  -2.85704083988
n= 15 D(0,1,n)=  -11.2283625292
n= 16 D(0,1,n)=  1.22765660322
n= 17 D(0,1,n)=  8.73362322526
n= 18 D(0,1,n)=  1.07242449974
n= 19 D(0,1,n)=  1.29372170346
n= 20 D(0,1,n)=  -0.22268717865
n= 21 D(0,1,n)=  -0.148962588424
n= 22 D(0,1,n)=  0.042275507109
n= 23 D(0,1,n)=  0.34098681167
n= 24 D(0,1,n)=  0.892839607612
n= 25 D(0,1,n)=  0.467602386231
n= 26 D(0,1,n)=  1.91872297218
n= 27 D(0,1,n)=  2.20376624152
n= 28 D(0,1,n)=  1.18954049699
n= 29 D(0,1,n)=  0.373611229765
n= 30 D(0,1,n)=  7.89357799926
n= 31 D(0,1,n)=  0.562755274003
n= 32 D(0,1,n)=  -1.04328347153
n= 33 D(0,1,n)=  -7.46282976363
n= 34 D(0,1,n)=  -2.0625122972
n= 35 D(0,1,n)=  17.2577417713
n= 36 D(0,1,n)=  -0.163966548234
n= 37 D(0,1,n)=  3.1351126611
n= 38 D(0,1,n)=  4.28120187053
n= 39 D(0,1,n)=  -1.10337437583
n= 40 D(0,1,n)=  -1.2795032878
n= 41 D(0,1,n)=  -6.31845931732
n= 42 D(0,1,n)=  -0.674730126759
n= 43 D(0,1,n)=  -0.743932905366
n= 44 D(0,1,n)=  0.639549198619
n= 45 D(0,1,n)=  8.65221802005
n= 46 D(0,1,n)=  -2.40852113078
n= 47 D(0,1,n)=  -0.187873705939
n= 48 D(0,1,n)=  6.05145437786
n= 49 D(0,1,n)=  3.39319944148
n= 50 D(0,1,n)=  8.6605965229
n= 51 D(0,1,n)=  -6.60184279037
n= 52 D(0,1,n)=  5.31226244847
n= 53 D(0,1,n)=  -1.20905569008
n= 54 D(0,1,n)=  3.09612686482
n= 55 D(0,1,n)=  7.90683537713
n= 56 D(0,1,n)=  0.313880955023
n= 57 D(0,1,n)=  -6.99050605636
n= 58 D(0,1,n)=  -7.42598056504
n= 59 D(0,1,n)=  -14.4107596664
n= 60 D(0,1,n)=  -0.997707624893
n= 61 D(0,1,n)=  0.386229904725
n= 62 D(0,1,n)=  4.843652173
n= 63 D(0,1,n)=  1.87442934426
n= 64 D(0,1,n)=  -4.78844236415
n= 65 D(0,1,n)=  -5.42331999666
n= 66 D(0,1,n)=  -8.84480655963
n= 67 D(0,1,n)=  -3.87589139708
n= 68 D(0,1,n)=  -5.94837130333
n= 69 D(0,1,n)=  7.13398299085
n= 70 D(0,1,n)=  1.32824417449
n= 71 D(0,1,n)=  6.59498416083
n= 72 D(0,1,n)=  0.00870127001028
n= 73 D(0,1,n)=  -0.068282216264
n= 74 D(0,1,n)=  -0.0879310878345
n= 75 D(0,1,n)=  -0.0591679173118
n= 76 D(0,1,n)=  0.294452452962
n= 77 D(0,1,n)=  -0.237683543576
v=  [0.0002369948208106217, 2.2837518982661701e-05, 0.00010699090768719875, -0.00038613924462212239, 0.00080106797364635661, -0.00077700375923054276, -0.00036156827475281858, -0.00043887716707001489, 0.00041932669092283498, 0.00040219186129263556, -0.00073509622435714676, 0.00061098054743182742, -0.00020516534980983181, 8.2367636732831506e-05, 0.00031866262724214434, -0.00035481327005182118, 0.00035416833453453986, -0.00045447233677826975, 0.00094293680654779287, -0.0027649839265443811, -0.00089714120981184461, -0.00012983903020523564, -0.00014191410179834876, -0.0011876392958140472, -0.00080911449249771621, -0.00034927723011457079, -0.0036330505284949675, 0.0026032125475229642, -0.0011046747760224056, -3.4871505824275232e-05, 0.00041440389014982428, -0.00083244281353454872, 7.8001427405535457e-05, -0.00012638539404336206, -0.00019037089062976295, -0.00037263954312331137, 0.0035003709478292899, 0.00097338346771114832, -0.00086660245426086109, -0.00045606864836521624, 0.00013086372575547861, 0.00086391317506962276, 0.0013968052607339016, -0.0028902543489798343, 0.00063845010601701281, 0.00025342440355106993, 0.00050481824683994148, 0.00021249046643812751, 7.5859693380819429e-05, -6.1034310650117736e-05, -0.00036890997729775233, -0.00041132928959118474, -0.00015122283446670915, 0.00032180644474188834, 0.0006042270739640798, 6.7629765760526548e-05, 0.0002903183824200942, -0.0019576475796799706, 0.0010211901851871551, 0.0023046905004481546, -0.00037855536323143943, -0.00016799465064495643, -0.00065220478912772278, -0.00038995093794276053, -0.0029808409678410003, -0.00069579368467266286, 0.00092874216012979905, 0.00051338748642251091, -0.00015168658779856549, 0.001075233119559042, 0.0010963239100869209, -0.00022138110523880916, -0.0011451345864686069, -0.00014972881522372337, -0.00023153707735535655, -0.0022198963182067169, -0.00048799786721442993, -0.00060594009918746598]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999868
Pold_max = 1.9999808
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999808
den_err = 1.9998911
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999928
Pold_max = 1.9999868
den_err = 1.9999358
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999920
Pold_max = 1.9999928
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999927
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999920
Pold_max = 1.9999920
den_err = 1.9999927
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999881
Pold_max = 1.9999997
den_err = 0.39999852
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998831
Pold_max = 1.6007431
den_err = 0.31999372
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9414287
Pold_max = 1.5083514
den_err = 0.25597567
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5340507
Pold_max = 1.3857272
den_err = 0.19249218
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5081402
Pold_max = 1.3140607
den_err = 0.13052661
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4895830
Pold_max = 1.3322601
den_err = 0.10650011
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4766193
Pold_max = 1.3616775
den_err = 0.086312545
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4710879
Pold_max = 1.3827775
den_err = 0.069711533
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4672513
Pold_max = 1.3979841
den_err = 0.056195077
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4644722
Pold_max = 1.4089721
den_err = 0.045247566
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4624292
Pold_max = 1.4203134
den_err = 0.036407094
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4609058
Pold_max = 1.4291452
den_err = 0.029280821
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4597538
Pold_max = 1.4358020
den_err = 0.023542691
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4588697
Pold_max = 1.4408227
den_err = 0.018925529
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4581810
Pold_max = 1.4446089
den_err = 0.015212000
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4576358
Pold_max = 1.4474611
den_err = 0.012226089
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4571971
Pold_max = 1.4496051
den_err = 0.0098256344
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4568380
Pold_max = 1.4512112
den_err = 0.0078960238
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4565394
Pold_max = 1.4524084
den_err = 0.0063449631
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4562868
Pold_max = 1.4532943
den_err = 0.0051828175
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4560701
Pold_max = 1.4539433
den_err = 0.0043344396
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4558816
Pold_max = 1.4544120
den_err = 0.0036415079
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4557155
Pold_max = 1.4547436
den_err = 0.0030848490
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4555677
Pold_max = 1.4549712
den_err = 0.0026246564
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4554351
Pold_max = 1.4551201
den_err = 0.0022429967
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4553151
Pold_max = 1.4552096
den_err = 0.0019261683
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4552060
Pold_max = 1.4552547
den_err = 0.0016651607
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4551063
Pold_max = 1.4552668
den_err = 0.0014584470
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4550149
Pold_max = 1.4552546
den_err = 0.0012797239
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4549308
Pold_max = 1.4552249
den_err = 0.0011250497
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4548534
Pold_max = 1.4551829
den_err = 0.00099101767
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4547820
Pold_max = 1.4551325
den_err = 0.00087469731
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4547161
Pold_max = 1.4550767
den_err = 0.00077357644
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4546552
Pold_max = 1.4550178
den_err = 0.00068550659
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4545989
Pold_max = 1.4549574
den_err = 0.00060865319
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4545470
Pold_max = 1.4548970
den_err = 0.00054145119
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4544989
Pold_max = 1.4548374
den_err = 0.00048256593
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4544545
Pold_max = 1.4547793
den_err = 0.00043085909
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4544136
Pold_max = 1.4547232
den_err = 0.00038535941
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4543757
Pold_max = 1.4546695
den_err = 0.00034523739
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4543408
Pold_max = 1.4546183
den_err = 0.00030978390
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4543086
Pold_max = 1.4545698
den_err = 0.00027839186
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4542788
Pold_max = 1.4545240
den_err = 0.00025054077
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4542514
Pold_max = 1.4544809
den_err = 0.00022675394
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4542262
Pold_max = 1.4544405
den_err = 0.00020570378
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4542029
Pold_max = 1.4544027
den_err = 0.00018680755
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4541814
Pold_max = 1.4543674
den_err = 0.00016980878
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4541617
Pold_max = 1.4543345
den_err = 0.00015448755
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4541435
Pold_max = 1.4543039
den_err = 0.00014065436
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4541268
Pold_max = 1.4542754
den_err = 0.00012814525
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4541114
Pold_max = 1.4542491
den_err = 0.00011681768
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4540973
Pold_max = 1.4542246
den_err = 0.00010654728
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4540843
Pold_max = 1.4542020
den_err = 9.7225034e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4540723
Pold_max = 1.4541810
den_err = 8.8755036e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4540613
Pold_max = 1.4541617
den_err = 8.1052610e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4540512
Pold_max = 1.4541438
den_err = 7.4042733e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4540419
Pold_max = 1.4541273
den_err = 6.7658722e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4540333
Pold_max = 1.4541121
den_err = 6.1841134e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4540255
Pold_max = 1.4540980
den_err = 5.6536831e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4540183
Pold_max = 1.4540851
den_err = 5.1698198e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4540117
Pold_max = 1.4540732
den_err = 4.7282471e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4540056
Pold_max = 1.4540622
den_err = 4.3251162e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4540000
Pold_max = 1.4540521
den_err = 3.9569568e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4539949
Pold_max = 1.4540428
den_err = 3.6206347e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4539902
Pold_max = 1.4540342
den_err = 3.3133151e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4539858
Pold_max = 1.4540264
den_err = 3.0324303e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4539819
Pold_max = 1.4540191
den_err = 2.7756519e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4539782
Pold_max = 1.4540125
den_err = 2.5408665e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4539749
Pold_max = 1.4540063
den_err = 2.3261536e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4539718
Pold_max = 1.4540007
den_err = 2.1337512e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4539690
Pold_max = 1.4539955
den_err = 1.9945678e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4539664
Pold_max = 1.4539908
den_err = 1.8644369e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4539640
Pold_max = 1.4539864
den_err = 1.7427652e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4539618
Pold_max = 1.4539824
den_err = 1.6289999e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4539598
Pold_max = 1.4539787
den_err = 1.5226256e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4539579
Pold_max = 1.4539753
den_err = 1.4231617e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4539563
Pold_max = 1.4539722
den_err = 1.3301593e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4539547
Pold_max = 1.4539694
den_err = 1.2431994e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4539533
Pold_max = 1.4539668
den_err = 1.1618905e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4539520
Pold_max = 1.4539643
den_err = 1.0858668e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4539508
Pold_max = 1.4539621
den_err = 1.0147864e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4539496
Pold_max = 1.4539601
den_err = 9.4832938e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8170000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7280000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -515.57920
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -515.84220
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.191
actual force: n=  0 MOL[i].f[n]=  0.0651859150179
all forces: n= 

s=  0 force(s,n)=  (0.0651859150179-0j)
s=  1 force(s,n)=  (0.0603324172816-0j)
actual force: n=  1 MOL[i].f[n]=  0.152296393696
all forces: n= 

s=  0 force(s,n)=  (0.152296393696-0j)
s=  1 force(s,n)=  (0.154149917245-0j)
actual force: n=  2 MOL[i].f[n]=  0.132533099959
all forces: n= 

s=  0 force(s,n)=  (0.132533099959-0j)
s=  1 force(s,n)=  (0.132282538339-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0544574824278
all forces: n= 

s=  0 force(s,n)=  (-0.0544574824278-0j)
s=  1 force(s,n)=  (-0.0347123167514-0j)
actual force: n=  4 MOL[i].f[n]=  0.0344889802583
all forces: n= 

s=  0 force(s,n)=  (0.0344889802583-0j)
s=  1 force(s,n)=  (0.051415259401-0j)
actual force: n=  5 MOL[i].f[n]=  0.0611621742507
all forces: n= 

s=  0 force(s,n)=  (0.0611621742507-0j)
s=  1 force(s,n)=  (0.0588933690306-0j)
actual force: n=  6 MOL[i].f[n]=  0.194167231004
all forces: n= 

s=  0 force(s,n)=  (0.194167231004-0j)
s=  1 force(s,n)=  (0.162341412323-0j)
actual force: n=  7 MOL[i].f[n]=  0.00783661362911
all forces: n= 

s=  0 force(s,n)=  (0.00783661362911-0j)
s=  1 force(s,n)=  (-0.0186274918452-0j)
actual force: n=  8 MOL[i].f[n]=  -0.14503089245
all forces: n= 

s=  0 force(s,n)=  (-0.14503089245-0j)
s=  1 force(s,n)=  (-0.13594469218-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0267130076161
all forces: n= 

s=  0 force(s,n)=  (-0.0267130076161-0j)
s=  1 force(s,n)=  (-0.0258502673711-0j)
actual force: n=  10 MOL[i].f[n]=  0.0149427156232
all forces: n= 

s=  0 force(s,n)=  (0.0149427156232-0j)
s=  1 force(s,n)=  (0.013790378207-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0933376101132
all forces: n= 

s=  0 force(s,n)=  (-0.0933376101132-0j)
s=  1 force(s,n)=  (-0.0970542533451-0j)
actual force: n=  12 MOL[i].f[n]=  0.0107201307308
all forces: n= 

s=  0 force(s,n)=  (0.0107201307308-0j)
s=  1 force(s,n)=  (-0.00827400728747-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0727769323031
all forces: n= 

s=  0 force(s,n)=  (-0.0727769323031-0j)
s=  1 force(s,n)=  (-0.080329673041-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0218014519176
all forces: n= 

s=  0 force(s,n)=  (-0.0218014519176-0j)
s=  1 force(s,n)=  (-0.0228156510958-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0146818568936
all forces: n= 

s=  0 force(s,n)=  (-0.0146818568936-0j)
s=  1 force(s,n)=  (0.00692615829426-0j)
actual force: n=  16 MOL[i].f[n]=  -0.140478632158
all forces: n= 

s=  0 force(s,n)=  (-0.140478632158-0j)
s=  1 force(s,n)=  (-0.135877196648-0j)
actual force: n=  17 MOL[i].f[n]=  -0.171674475072
all forces: n= 

s=  0 force(s,n)=  (-0.171674475072-0j)
s=  1 force(s,n)=  (-0.174403481174-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0359588339795
all forces: n= 

s=  0 force(s,n)=  (-0.0359588339795-0j)
s=  1 force(s,n)=  (-0.0356861699212-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0289784558241
all forces: n= 

s=  0 force(s,n)=  (-0.0289784558241-0j)
s=  1 force(s,n)=  (-0.0285167605642-0j)
actual force: n=  20 MOL[i].f[n]=  0.00493832057201
all forces: n= 

s=  0 force(s,n)=  (0.00493832057201-0j)
s=  1 force(s,n)=  (0.00548415315554-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00562841763053
all forces: n= 

s=  0 force(s,n)=  (-0.00562841763053-0j)
s=  1 force(s,n)=  (-0.00617446128253-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0403319496006
all forces: n= 

s=  0 force(s,n)=  (-0.0403319496006-0j)
s=  1 force(s,n)=  (-0.040361994879-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0428330693678
all forces: n= 

s=  0 force(s,n)=  (-0.0428330693678-0j)
s=  1 force(s,n)=  (-0.0421641999471-0j)
actual force: n=  24 MOL[i].f[n]=  0.0563037865889
all forces: n= 

s=  0 force(s,n)=  (0.0563037865889-0j)
s=  1 force(s,n)=  (0.055896991714-0j)
actual force: n=  25 MOL[i].f[n]=  0.0258644850692
all forces: n= 

s=  0 force(s,n)=  (0.0258644850692-0j)
s=  1 force(s,n)=  (0.0259848043769-0j)
actual force: n=  26 MOL[i].f[n]=  0.0355361973535
all forces: n= 

s=  0 force(s,n)=  (0.0355361973535-0j)
s=  1 force(s,n)=  (0.0353115244378-0j)
actual force: n=  27 MOL[i].f[n]=  0.0276765853458
all forces: n= 

s=  0 force(s,n)=  (0.0276765853458-0j)
s=  1 force(s,n)=  (0.0269658989361-0j)
actual force: n=  28 MOL[i].f[n]=  0.019217649067
all forces: n= 

s=  0 force(s,n)=  (0.019217649067-0j)
s=  1 force(s,n)=  (0.0190863589087-0j)
actual force: n=  29 MOL[i].f[n]=  0.0241960567573
all forces: n= 

s=  0 force(s,n)=  (0.0241960567573-0j)
s=  1 force(s,n)=  (0.0236408010227-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0613989614866
all forces: n= 

s=  0 force(s,n)=  (-0.0613989614866-0j)
s=  1 force(s,n)=  (-0.0608665598146-0j)
actual force: n=  31 MOL[i].f[n]=  0.00570132085092
all forces: n= 

s=  0 force(s,n)=  (0.00570132085092-0j)
s=  1 force(s,n)=  (0.00536729591989-0j)
actual force: n=  32 MOL[i].f[n]=  0.0524021911307
all forces: n= 

s=  0 force(s,n)=  (0.0524021911307-0j)
s=  1 force(s,n)=  (0.0525223881289-0j)
actual force: n=  33 MOL[i].f[n]=  -0.159228500583
all forces: n= 

s=  0 force(s,n)=  (-0.159228500583-0j)
s=  1 force(s,n)=  (-0.0919038730328-0j)
actual force: n=  34 MOL[i].f[n]=  0.0374080510484
all forces: n= 

s=  0 force(s,n)=  (0.0374080510484-0j)
s=  1 force(s,n)=  (0.04700923263-0j)
actual force: n=  35 MOL[i].f[n]=  0.169188682731
all forces: n= 

s=  0 force(s,n)=  (0.169188682731-0j)
s=  1 force(s,n)=  (0.215811544364-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0148093139918
all forces: n= 

s=  0 force(s,n)=  (-0.0148093139918-0j)
s=  1 force(s,n)=  (-0.0216240798787-0j)
actual force: n=  37 MOL[i].f[n]=  0.029905436633
all forces: n= 

s=  0 force(s,n)=  (0.029905436633-0j)
s=  1 force(s,n)=  (0.0288303137736-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0165179056247
all forces: n= 

s=  0 force(s,n)=  (-0.0165179056247-0j)
s=  1 force(s,n)=  (-0.0144376109005-0j)
actual force: n=  39 MOL[i].f[n]=  0.0898525451743
all forces: n= 

s=  0 force(s,n)=  (0.0898525451743-0j)
s=  1 force(s,n)=  (-0.041349618446-0j)
actual force: n=  40 MOL[i].f[n]=  -0.117618800401
all forces: n= 

s=  0 force(s,n)=  (-0.117618800401-0j)
s=  1 force(s,n)=  (-0.116579746251-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0632484506298
all forces: n= 

s=  0 force(s,n)=  (-0.0632484506298-0j)
s=  1 force(s,n)=  (-0.0587005057998-0j)
actual force: n=  42 MOL[i].f[n]=  -0.020471297929
all forces: n= 

s=  0 force(s,n)=  (-0.020471297929-0j)
s=  1 force(s,n)=  (0.00632023219555-0j)
actual force: n=  43 MOL[i].f[n]=  0.0774564953269
all forces: n= 

s=  0 force(s,n)=  (0.0774564953269-0j)
s=  1 force(s,n)=  (0.0522002884887-0j)
actual force: n=  44 MOL[i].f[n]=  0.0562202193625
all forces: n= 

s=  0 force(s,n)=  (0.0562202193625-0j)
s=  1 force(s,n)=  (0.0339445528107-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0820553058057
all forces: n= 

s=  0 force(s,n)=  (-0.0820553058057-0j)
s=  1 force(s,n)=  (0.00880467898019-0j)
actual force: n=  46 MOL[i].f[n]=  0.0709353362253
all forces: n= 

s=  0 force(s,n)=  (0.0709353362253-0j)
s=  1 force(s,n)=  (0.065517222217-0j)
actual force: n=  47 MOL[i].f[n]=  0.024602848123
all forces: n= 

s=  0 force(s,n)=  (0.024602848123-0j)
s=  1 force(s,n)=  (-0.0389199965243-0j)
actual force: n=  48 MOL[i].f[n]=  0.0970965246706
all forces: n= 

s=  0 force(s,n)=  (0.0970965246706-0j)
s=  1 force(s,n)=  (0.0413817138568-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0780669390072
all forces: n= 

s=  0 force(s,n)=  (-0.0780669390072-0j)
s=  1 force(s,n)=  (-0.0385569697538-0j)
actual force: n=  50 MOL[i].f[n]=  0.0626917805815
all forces: n= 

s=  0 force(s,n)=  (0.0626917805815-0j)
s=  1 force(s,n)=  (0.0778910955936-0j)
actual force: n=  51 MOL[i].f[n]=  0.0671199032192
all forces: n= 

s=  0 force(s,n)=  (0.0671199032192-0j)
s=  1 force(s,n)=  (0.0456821040604-0j)
actual force: n=  52 MOL[i].f[n]=  -0.00122894702592
all forces: n= 

s=  0 force(s,n)=  (-0.00122894702592-0j)
s=  1 force(s,n)=  (-0.00254535717053-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0813871040328
all forces: n= 

s=  0 force(s,n)=  (-0.0813871040328-0j)
s=  1 force(s,n)=  (-0.034951120956-0j)
actual force: n=  54 MOL[i].f[n]=  0.0288856448196
all forces: n= 

s=  0 force(s,n)=  (0.0288856448196-0j)
s=  1 force(s,n)=  (0.0579493490851-0j)
actual force: n=  55 MOL[i].f[n]=  0.0401158518046
all forces: n= 

s=  0 force(s,n)=  (0.0401158518046-0j)
s=  1 force(s,n)=  (0.0313631385945-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0184899086457
all forces: n= 

s=  0 force(s,n)=  (-0.0184899086457-0j)
s=  1 force(s,n)=  (-0.0731817406333-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0416501806154
all forces: n= 

s=  0 force(s,n)=  (-0.0416501806154-0j)
s=  1 force(s,n)=  (-0.0362250442585-0j)
actual force: n=  58 MOL[i].f[n]=  0.00645782271676
all forces: n= 

s=  0 force(s,n)=  (0.00645782271676-0j)
s=  1 force(s,n)=  (0.0045958419029-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0816818689063
all forces: n= 

s=  0 force(s,n)=  (-0.0816818689063-0j)
s=  1 force(s,n)=  (-0.0844770493396-0j)
actual force: n=  60 MOL[i].f[n]=  0.0293123712192
all forces: n= 

s=  0 force(s,n)=  (0.0293123712192-0j)
s=  1 force(s,n)=  (0.0503071421593-0j)
actual force: n=  61 MOL[i].f[n]=  0.0314644241783
all forces: n= 

s=  0 force(s,n)=  (0.0314644241783-0j)
s=  1 force(s,n)=  (0.00897958128539-0j)
actual force: n=  62 MOL[i].f[n]=  0.0688021852605
all forces: n= 

s=  0 force(s,n)=  (0.0688021852605-0j)
s=  1 force(s,n)=  (0.0628406668446-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0307833226262
all forces: n= 

s=  0 force(s,n)=  (-0.0307833226262-0j)
s=  1 force(s,n)=  (-0.0379186829421-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0469492055918
all forces: n= 

s=  0 force(s,n)=  (-0.0469492055918-0j)
s=  1 force(s,n)=  (-0.030811902447-0j)
actual force: n=  65 MOL[i].f[n]=  0.0221022399088
all forces: n= 

s=  0 force(s,n)=  (0.0221022399088-0j)
s=  1 force(s,n)=  (0.0181440645083-0j)
actual force: n=  66 MOL[i].f[n]=  0.0150870618832
all forces: n= 

s=  0 force(s,n)=  (0.0150870618832-0j)
s=  1 force(s,n)=  (0.00741875117046-0j)
actual force: n=  67 MOL[i].f[n]=  -0.039422824461
all forces: n= 

s=  0 force(s,n)=  (-0.039422824461-0j)
s=  1 force(s,n)=  (-0.021394841286-0j)
actual force: n=  68 MOL[i].f[n]=  0.0863278986429
all forces: n= 

s=  0 force(s,n)=  (0.0863278986429-0j)
s=  1 force(s,n)=  (0.125765532656-0j)
actual force: n=  69 MOL[i].f[n]=  -0.118532646859
all forces: n= 

s=  0 force(s,n)=  (-0.118532646859-0j)
s=  1 force(s,n)=  (-0.115945118943-0j)
actual force: n=  70 MOL[i].f[n]=  0.0104627388926
all forces: n= 

s=  0 force(s,n)=  (0.0104627388926-0j)
s=  1 force(s,n)=  (0.00144212166295-0j)
actual force: n=  71 MOL[i].f[n]=  -0.034044069483
all forces: n= 

s=  0 force(s,n)=  (-0.034044069483-0j)
s=  1 force(s,n)=  (-0.0359241839412-0j)
actual force: n=  72 MOL[i].f[n]=  -0.021587904907
all forces: n= 

s=  0 force(s,n)=  (-0.021587904907-0j)
s=  1 force(s,n)=  (-0.0222251805409-0j)
actual force: n=  73 MOL[i].f[n]=  0.0160897524286
all forces: n= 

s=  0 force(s,n)=  (0.0160897524286-0j)
s=  1 force(s,n)=  (0.0147366671583-0j)
actual force: n=  74 MOL[i].f[n]=  0.00238511836029
all forces: n= 

s=  0 force(s,n)=  (0.00238511836029-0j)
s=  1 force(s,n)=  (0.0027496675663-0j)
actual force: n=  75 MOL[i].f[n]=  0.0065493336787
all forces: n= 

s=  0 force(s,n)=  (0.0065493336787-0j)
s=  1 force(s,n)=  (0.00842853041409-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0147913810756
all forces: n= 

s=  0 force(s,n)=  (-0.0147913810756-0j)
s=  1 force(s,n)=  (-0.0108664878863-0j)
actual force: n=  77 MOL[i].f[n]=  -0.033042206751
all forces: n= 

s=  0 force(s,n)=  (-0.033042206751-0j)
s=  1 force(s,n)=  (-0.0323074126209-0j)
half  4.54110076373 -8.45426599458 -0.0544574824278 -113.512018078
end  4.54110076373 -8.99884081886 -0.0544574824278 0.162651805792
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.54110076373 -8.99884081886 -0.0544574824278
n= 0 D(0,1,n)=  1.34856533352
n= 1 D(0,1,n)=  -6.75300102866
n= 2 D(0,1,n)=  -0.35701143727
n= 3 D(0,1,n)=  0.726858602452
n= 4 D(0,1,n)=  3.33010891033
n= 5 D(0,1,n)=  0.840257627452
n= 6 D(0,1,n)=  8.74459277841
n= 7 D(0,1,n)=  0.27868063452
n= 8 D(0,1,n)=  -2.93818017318
n= 9 D(0,1,n)=  -2.31948166512
n= 10 D(0,1,n)=  -4.21614213389
n= 11 D(0,1,n)=  -12.4615777367
n= 12 D(0,1,n)=  -7.74425170057
n= 13 D(0,1,n)=  -2.61951868699
n= 14 D(0,1,n)=  5.93583756768
n= 15 D(0,1,n)=  6.49723070246
n= 16 D(0,1,n)=  4.62737545696
n= 17 D(0,1,n)=  -6.67041961538
n= 18 D(0,1,n)=  0.0579007898503
n= 19 D(0,1,n)=  -0.017249895426
n= 20 D(0,1,n)=  -0.399033612896
n= 21 D(0,1,n)=  -0.118980144077
n= 22 D(0,1,n)=  -0.0192796068356
n= 23 D(0,1,n)=  0.235749197
n= 24 D(0,1,n)=  1.38862506655
n= 25 D(0,1,n)=  0.858529275532
n= 26 D(0,1,n)=  1.55107682731
n= 27 D(0,1,n)=  0.596127726849
n= 28 D(0,1,n)=  0.763649214131
n= 29 D(0,1,n)=  0.571232096987
n= 30 D(0,1,n)=  -3.44157692448
n= 31 D(0,1,n)=  2.26740903601
n= 32 D(0,1,n)=  4.78017337031
n= 33 D(0,1,n)=  -3.60716233657
n= 34 D(0,1,n)=  -3.29220838915
n= 35 D(0,1,n)=  12.3860326942
n= 36 D(0,1,n)=  -1.88123261975
n= 37 D(0,1,n)=  0.666022349636
n= 38 D(0,1,n)=  2.34702319767
n= 39 D(0,1,n)=  -2.21074002836
n= 40 D(0,1,n)=  5.95181166694
n= 41 D(0,1,n)=  -7.14126925961
n= 42 D(0,1,n)=  0.919368791439
n= 43 D(0,1,n)=  0.166301462294
n= 44 D(0,1,n)=  -0.424066340349
n= 45 D(0,1,n)=  6.86164112649
n= 46 D(0,1,n)=  -2.904602035
n= 47 D(0,1,n)=  8.49318555553
n= 48 D(0,1,n)=  -1.96218837096
n= 49 D(0,1,n)=  2.0670685347
n= 50 D(0,1,n)=  -17.7716687638
n= 51 D(0,1,n)=  -4.96268565067
n= 52 D(0,1,n)=  1.74549487468
n= 53 D(0,1,n)=  0.219052624796
n= 54 D(0,1,n)=  -1.33591334847
n= 55 D(0,1,n)=  6.840172821
n= 56 D(0,1,n)=  6.97000224451
n= 57 D(0,1,n)=  0.216578902517
n= 58 D(0,1,n)=  -7.19349047938
n= 59 D(0,1,n)=  5.18577194523
n= 60 D(0,1,n)=  0.579829752454
n= 61 D(0,1,n)=  -1.73081839153
n= 62 D(0,1,n)=  -1.21449551738
n= 63 D(0,1,n)=  4.95815003955
n= 64 D(0,1,n)=  1.07087327769
n= 65 D(0,1,n)=  -1.98566736768
n= 66 D(0,1,n)=  -8.28695892448
n= 67 D(0,1,n)=  -2.6355069393
n= 68 D(0,1,n)=  -1.50435170227
n= 69 D(0,1,n)=  4.99670235387
n= 70 D(0,1,n)=  0.658442649217
n= 71 D(0,1,n)=  3.27805910432
n= 72 D(0,1,n)=  0.0439154761756
n= 73 D(0,1,n)=  -0.0743026183666
n= 74 D(0,1,n)=  0.165671272717
n= 75 D(0,1,n)=  -0.0649157290701
n= 76 D(0,1,n)=  0.164180040892
n= 77 D(0,1,n)=  -0.0913837992833
v=  [0.00029654071160978767, 0.00016195690429236315, 0.00022805696153114951, -0.00043588494967131738, 0.0008325728938683492, -0.0007211334665764822, -0.00018420080616792669, -0.00043171859394473578, 0.00028684418021585214, 0.0003777901199964471, -0.00072144638431888113, 0.00052571870616245663, -0.00019537274762460979, 1.5887519633487039e-05, 0.00029874748338331198, -0.00036822482141337488, 0.00022584421286227737, -0.00061129317058598301, 0.00055152260654814389, -0.003080416265370668, -0.00084338727560095647, -0.00019110471488708927, -0.00058092994409045013, -0.0016538799862015315, -0.00019624418649190139, -6.7740661450662064e-05, -0.0032462367551096697, 0.0029044739432074074, -0.00089548944093339751, 0.00022850411431356209, -0.00025392771940011254, -0.0007703835726515911, 0.00064840261814867902, -0.00025111080523941201, -0.00016106875858703176, -0.00024011221324203035, 0.0033391706210345938, 0.0012989060517307742, -0.0010464009098900208, -0.00038568617536058976, 3.8731643931612133e-05, 0.0008143699778190317, 0.0011739738778700293, -0.0020471354600181046, 0.0012504107774364258, 0.00017846869758832035, 0.00056961610667683642, 0.00023496462373544553, 0.00016455521991322713, -0.00013234673180539158, -0.0003116424231108261, -0.0003500167433694589, -0.00015234545037818309, 0.0002474611263112852, 0.00063061347126506693, 0.00010427470861692814, 0.00027342826005542515, -0.0024110124505964305, 0.0010914839971016776, 0.0014155781507361796, -0.00035177916080794084, -0.0001392525954684346, -0.00058935551549034319, -0.00072502936695824653, -0.0034918860634027839, -0.00045520939439718807, 0.00094252385728215305, 0.00047737560870776121, -7.2827962831861372e-05, -0.00021500229715917145, 0.0012102114898617637, -0.000591952971640295, -0.0013801203074644613, 2.5409165574465654e-05, -0.00020557491196837067, -0.0021486064036383358, -0.00064900299307275747, -0.00096560662588911726]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999865
Pold_max = 1.9999459
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999459
den_err = 1.9998583
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999927
Pold_max = 1.9999865
den_err = 1.9999342
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999919
Pold_max = 1.9999927
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999926
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999919
Pold_max = 1.9999919
den_err = 1.9999926
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999884
Pold_max = 1.9999997
den_err = 0.39999851
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998849
Pold_max = 1.6008027
den_err = 0.31999375
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9383091
Pold_max = 1.5082104
den_err = 0.25597608
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5333085
Pold_max = 1.3871964
den_err = 0.19190433
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5077899
Pold_max = 1.3217202
den_err = 0.13174801
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4906877
Pold_max = 1.3343159
den_err = 0.10746948
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4833231
Pold_max = 1.3639035
den_err = 0.087086519
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4782124
Pold_max = 1.3851156
den_err = 0.070332377
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4745927
Pold_max = 1.4003915
den_err = 0.056695039
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4719876
Pold_max = 1.4130628
den_err = 0.045651630
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4700864
Pold_max = 1.4253688
den_err = 0.036734810
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4686807
Pold_max = 1.4346925
den_err = 0.029547584
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4676275
Pold_max = 1.4417713
den_err = 0.023760670
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4668275
Pold_max = 1.4471532
den_err = 0.019104374
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4662110
Pold_max = 1.4512480
den_err = 0.015359379
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4657285
Pold_max = 1.4543639
den_err = 0.012348107
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4653445
Pold_max = 1.4567334
den_err = 0.0099271584
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4650337
Pold_max = 1.4585324
den_err = 0.0079809409
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4647776
Pold_max = 1.4598948
den_err = 0.0064163823
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4645629
Pold_max = 1.4609226
den_err = 0.0051586026
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4643800
Pold_max = 1.4616936
den_err = 0.0042827205
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4642218
Pold_max = 1.4622674
den_err = 0.0035929170
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4640830
Pold_max = 1.4626900
den_err = 0.0030413161
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4639598
Pold_max = 1.4629963
den_err = 0.0025888681
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4638493
Pold_max = 1.4632137
den_err = 0.0022471354
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4637495
Pold_max = 1.4633629
den_err = 0.0019623088
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4636586
Pold_max = 1.4634602
den_err = 0.0017161920
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4635756
Pold_max = 1.4635180
den_err = 0.0015034862
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4634993
Pold_max = 1.4635462
den_err = 0.0013195416
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4634291
Pold_max = 1.4635520
den_err = 0.0011603128
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4633643
Pold_max = 1.4635415
den_err = 0.0010223031
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4633045
Pold_max = 1.4635190
den_err = 0.00090250363
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4632491
Pold_max = 1.4634881
den_err = 0.00079833479
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4631979
Pold_max = 1.4634513
den_err = 0.00070758984
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4631506
Pold_max = 1.4634109
den_err = 0.00062838414
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4631068
Pold_max = 1.4633683
den_err = 0.00055910965
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4630662
Pold_max = 1.4633248
den_err = 0.00049839479
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4630288
Pold_max = 1.4632812
den_err = 0.00044506955
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4629942
Pold_max = 1.4632382
den_err = 0.00039813543
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4629622
Pold_max = 1.4631963
den_err = 0.00035673957
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4629326
Pold_max = 1.4631559
den_err = 0.00032015270
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4629054
Pold_max = 1.4631171
den_err = 0.00028775041
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4628803
Pold_max = 1.4630802
den_err = 0.00025899721
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4628571
Pold_max = 1.4630453
den_err = 0.00023343313
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4628358
Pold_max = 1.4630123
den_err = 0.00021066227
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4628161
Pold_max = 1.4629812
den_err = 0.00019034324
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4627980
Pold_max = 1.4629521
den_err = 0.00017218103
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4627814
Pold_max = 1.4629249
den_err = 0.00015592015
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4627661
Pold_max = 1.4628996
den_err = 0.00014133887
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4627520
Pold_max = 1.4628759
den_err = 0.00012824432
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4627391
Pold_max = 1.4628540
den_err = 0.00011646836
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4627272
Pold_max = 1.4628336
den_err = 0.00010586408
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4627163
Pold_max = 1.4628147
den_err = 9.6302830e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4627063
Pold_max = 1.4627972
den_err = 8.7671723e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4626971
Pold_max = 1.4627810
den_err = 7.9871466e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4626886
Pold_max = 1.4627661
den_err = 7.2814555e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4626809
Pold_max = 1.4627523
den_err = 6.6423713e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4626738
Pold_max = 1.4627395
den_err = 6.0630560e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4626673
Pold_max = 1.4627278
den_err = 5.5374474e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4626613
Pold_max = 1.4627170
den_err = 5.0601610e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4626558
Pold_max = 1.4627071
den_err = 4.6264060e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4626508
Pold_max = 1.4626979
den_err = 4.2319124e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4626462
Pold_max = 1.4626895
den_err = 3.9245314e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4626420
Pold_max = 1.4626818
den_err = 3.6720055e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4626382
Pold_max = 1.4626747
den_err = 3.4358323e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4626346
Pold_max = 1.4626681
den_err = 3.2149120e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4626314
Pold_max = 1.4626621
den_err = 3.0082287e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4626284
Pold_max = 1.4626566
den_err = 2.8148413e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4626257
Pold_max = 1.4626516
den_err = 2.6338771e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4626232
Pold_max = 1.4626470
den_err = 2.4645253e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4626209
Pold_max = 1.4626427
den_err = 2.3060317e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4626189
Pold_max = 1.4626388
den_err = 2.1576940e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4626169
Pold_max = 1.4626352
den_err = 2.0188573e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4626152
Pold_max = 1.4626320
den_err = 1.8889111e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4626136
Pold_max = 1.4626290
den_err = 1.7672849e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4626121
Pold_max = 1.4626262
den_err = 1.6534462e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4626108
Pold_max = 1.4626237
den_err = 1.5468971e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4626096
Pold_max = 1.4626214
den_err = 1.4471721e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4626084
Pold_max = 1.4626193
den_err = 1.3538357e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4626074
Pold_max = 1.4626173
den_err = 1.2664806e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4626065
Pold_max = 1.4626155
den_err = 1.1847255e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4626056
Pold_max = 1.4626139
den_err = 1.1082135e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4626048
Pold_max = 1.4626124
den_err = 1.0366105e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4626041
Pold_max = 1.4626111
den_err = 9.6960360e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8330000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7130000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -515.68283
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3220000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -515.94279
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.191
actual force: n=  0 MOL[i].f[n]=  0.0510724897813
all forces: n= 

s=  0 force(s,n)=  (0.0510724897813-0j)
s=  1 force(s,n)=  (0.0457604483089-0j)
actual force: n=  1 MOL[i].f[n]=  0.125872972778
all forces: n= 

s=  0 force(s,n)=  (0.125872972778-0j)
s=  1 force(s,n)=  (0.128576429404-0j)
actual force: n=  2 MOL[i].f[n]=  0.120725754499
all forces: n= 

s=  0 force(s,n)=  (0.120725754499-0j)
s=  1 force(s,n)=  (0.122452473209-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0639961214772
all forces: n= 

s=  0 force(s,n)=  (-0.0639961214772-0j)
s=  1 force(s,n)=  (-0.0439331054994-0j)
actual force: n=  4 MOL[i].f[n]=  0.0107253466179
all forces: n= 

s=  0 force(s,n)=  (0.0107253466179-0j)
s=  1 force(s,n)=  (0.0281541741582-0j)
actual force: n=  5 MOL[i].f[n]=  0.0564000022632
all forces: n= 

s=  0 force(s,n)=  (0.0564000022632-0j)
s=  1 force(s,n)=  (0.0521525879508-0j)
actual force: n=  6 MOL[i].f[n]=  0.208183021166
all forces: n= 

s=  0 force(s,n)=  (0.208183021166-0j)
s=  1 force(s,n)=  (0.176276809433-0j)
actual force: n=  7 MOL[i].f[n]=  0.0111731315078
all forces: n= 

s=  0 force(s,n)=  (0.0111731315078-0j)
s=  1 force(s,n)=  (-0.0137663765154-0j)
actual force: n=  8 MOL[i].f[n]=  -0.155247684324
all forces: n= 

s=  0 force(s,n)=  (-0.155247684324-0j)
s=  1 force(s,n)=  (-0.143323553042-0j)
actual force: n=  9 MOL[i].f[n]=  -0.039739261598
all forces: n= 

s=  0 force(s,n)=  (-0.039739261598-0j)
s=  1 force(s,n)=  (-0.0377221166515-0j)
actual force: n=  10 MOL[i].f[n]=  0.0129990663466
all forces: n= 

s=  0 force(s,n)=  (0.0129990663466-0j)
s=  1 force(s,n)=  (0.0100208855156-0j)
actual force: n=  11 MOL[i].f[n]=  -0.099079637181
all forces: n= 

s=  0 force(s,n)=  (-0.099079637181-0j)
s=  1 force(s,n)=  (-0.10528662579-0j)
actual force: n=  12 MOL[i].f[n]=  0.0227651617211
all forces: n= 

s=  0 force(s,n)=  (0.0227651617211-0j)
s=  1 force(s,n)=  (0.00334159525479-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0715064638309
all forces: n= 

s=  0 force(s,n)=  (-0.0715064638309-0j)
s=  1 force(s,n)=  (-0.0784354073112-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0249381892661
all forces: n= 

s=  0 force(s,n)=  (-0.0249381892661-0j)
s=  1 force(s,n)=  (-0.0246995981801-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0211549781359
all forces: n= 

s=  0 force(s,n)=  (-0.0211549781359-0j)
s=  1 force(s,n)=  (-0.00033032300411-0j)
actual force: n=  16 MOL[i].f[n]=  -0.134404596615
all forces: n= 

s=  0 force(s,n)=  (-0.134404596615-0j)
s=  1 force(s,n)=  (-0.130981784525-0j)
actual force: n=  17 MOL[i].f[n]=  -0.155616556534
all forces: n= 

s=  0 force(s,n)=  (-0.155616556534-0j)
s=  1 force(s,n)=  (-0.159538501194-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0200579082004
all forces: n= 

s=  0 force(s,n)=  (-0.0200579082004-0j)
s=  1 force(s,n)=  (-0.0197894295518-0j)
actual force: n=  19 MOL[i].f[n]=  -0.00973145142649
all forces: n= 

s=  0 force(s,n)=  (-0.00973145142649-0j)
s=  1 force(s,n)=  (-0.00936436527532-0j)
actual force: n=  20 MOL[i].f[n]=  0.00573884776097
all forces: n= 

s=  0 force(s,n)=  (0.00573884776097-0j)
s=  1 force(s,n)=  (0.00622360618627-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00464091540015
all forces: n= 

s=  0 force(s,n)=  (-0.00464091540015-0j)
s=  1 force(s,n)=  (-0.00511447710777-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0250805147958
all forces: n= 

s=  0 force(s,n)=  (-0.0250805147958-0j)
s=  1 force(s,n)=  (-0.0251940995185-0j)
actual force: n=  23 MOL[i].f[n]=  -0.02973262278
all forces: n= 

s=  0 force(s,n)=  (-0.02973262278-0j)
s=  1 force(s,n)=  (-0.0290240486611-0j)
actual force: n=  24 MOL[i].f[n]=  0.0649420898856
all forces: n= 

s=  0 force(s,n)=  (0.0649420898856-0j)
s=  1 force(s,n)=  (0.0643060913602-0j)
actual force: n=  25 MOL[i].f[n]=  0.0294899805649
all forces: n= 

s=  0 force(s,n)=  (0.0294899805649-0j)
s=  1 force(s,n)=  (0.0297274096246-0j)
actual force: n=  26 MOL[i].f[n]=  0.0440952563549
all forces: n= 

s=  0 force(s,n)=  (0.0440952563549-0j)
s=  1 force(s,n)=  (0.0436652877188-0j)
actual force: n=  27 MOL[i].f[n]=  0.0219031615661
all forces: n= 

s=  0 force(s,n)=  (0.0219031615661-0j)
s=  1 force(s,n)=  (0.0212808642842-0j)
actual force: n=  28 MOL[i].f[n]=  0.0180000125311
all forces: n= 

s=  0 force(s,n)=  (0.0180000125311-0j)
s=  1 force(s,n)=  (0.0177754810437-0j)
actual force: n=  29 MOL[i].f[n]=  0.0226323410405
all forces: n= 

s=  0 force(s,n)=  (0.0226323410405-0j)
s=  1 force(s,n)=  (0.0221196833551-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0574068373534
all forces: n= 

s=  0 force(s,n)=  (-0.0574068373534-0j)
s=  1 force(s,n)=  (-0.0568263782587-0j)
actual force: n=  31 MOL[i].f[n]=  0.00615522145512
all forces: n= 

s=  0 force(s,n)=  (0.00615522145512-0j)
s=  1 force(s,n)=  (0.00576904803358-0j)
actual force: n=  32 MOL[i].f[n]=  0.0464593339973
all forces: n= 

s=  0 force(s,n)=  (0.0464593339973-0j)
s=  1 force(s,n)=  (0.04664741047-0j)
actual force: n=  33 MOL[i].f[n]=  -0.154834804766
all forces: n= 

s=  0 force(s,n)=  (-0.154834804766-0j)
s=  1 force(s,n)=  (-0.0890033750277-0j)
actual force: n=  34 MOL[i].f[n]=  0.0401845626219
all forces: n= 

s=  0 force(s,n)=  (0.0401845626219-0j)
s=  1 force(s,n)=  (0.050206949054-0j)
actual force: n=  35 MOL[i].f[n]=  0.194857314738
all forces: n= 

s=  0 force(s,n)=  (0.194857314738-0j)
s=  1 force(s,n)=  (0.236685040301-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0155091728765
all forces: n= 

s=  0 force(s,n)=  (-0.0155091728765-0j)
s=  1 force(s,n)=  (-0.0218307140188-0j)
actual force: n=  37 MOL[i].f[n]=  0.0241244545154
all forces: n= 

s=  0 force(s,n)=  (0.0241244545154-0j)
s=  1 force(s,n)=  (0.0231299125459-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0153764682852
all forces: n= 

s=  0 force(s,n)=  (-0.0153764682852-0j)
s=  1 force(s,n)=  (-0.0133011968906-0j)
actual force: n=  39 MOL[i].f[n]=  0.101991676608
all forces: n= 

s=  0 force(s,n)=  (0.101991676608-0j)
s=  1 force(s,n)=  (-0.0341952693994-0j)
actual force: n=  40 MOL[i].f[n]=  -0.132004766483
all forces: n= 

s=  0 force(s,n)=  (-0.132004766483-0j)
s=  1 force(s,n)=  (-0.127486955106-0j)
actual force: n=  41 MOL[i].f[n]=  -0.10224059316
all forces: n= 

s=  0 force(s,n)=  (-0.10224059316-0j)
s=  1 force(s,n)=  (-0.0879137544874-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0312117249176
all forces: n= 

s=  0 force(s,n)=  (-0.0312117249176-0j)
s=  1 force(s,n)=  (-0.00103290659731-0j)
actual force: n=  43 MOL[i].f[n]=  0.100289051125
all forces: n= 

s=  0 force(s,n)=  (0.100289051125-0j)
s=  1 force(s,n)=  (0.0687754205585-0j)
actual force: n=  44 MOL[i].f[n]=  0.0594665932584
all forces: n= 

s=  0 force(s,n)=  (0.0594665932584-0j)
s=  1 force(s,n)=  (0.0349421138943-0j)
actual force: n=  45 MOL[i].f[n]=  -0.095242224816
all forces: n= 

s=  0 force(s,n)=  (-0.095242224816-0j)
s=  1 force(s,n)=  (-0.00250623239506-0j)
actual force: n=  46 MOL[i].f[n]=  0.0662905875822
all forces: n= 

s=  0 force(s,n)=  (0.0662905875822-0j)
s=  1 force(s,n)=  (0.0655506216478-0j)
actual force: n=  47 MOL[i].f[n]=  0.0303388079865
all forces: n= 

s=  0 force(s,n)=  (0.0303388079865-0j)
s=  1 force(s,n)=  (-0.0354431689994-0j)
actual force: n=  48 MOL[i].f[n]=  0.0955613577678
all forces: n= 

s=  0 force(s,n)=  (0.0955613577678-0j)
s=  1 force(s,n)=  (0.0416927037153-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0784840757898
all forces: n= 

s=  0 force(s,n)=  (-0.0784840757898-0j)
s=  1 force(s,n)=  (-0.0410658497046-0j)
actual force: n=  50 MOL[i].f[n]=  0.0852528822083
all forces: n= 

s=  0 force(s,n)=  (0.0852528822083-0j)
s=  1 force(s,n)=  (0.0999301081488-0j)
actual force: n=  51 MOL[i].f[n]=  0.0641862148542
all forces: n= 

s=  0 force(s,n)=  (0.0641862148542-0j)
s=  1 force(s,n)=  (0.0424430574018-0j)
actual force: n=  52 MOL[i].f[n]=  -0.00882817530585
all forces: n= 

s=  0 force(s,n)=  (-0.00882817530585-0j)
s=  1 force(s,n)=  (-0.0107966102957-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0910431931711
all forces: n= 

s=  0 force(s,n)=  (-0.0910431931711-0j)
s=  1 force(s,n)=  (-0.0448099969204-0j)
actual force: n=  54 MOL[i].f[n]=  0.0102073736384
all forces: n= 

s=  0 force(s,n)=  (0.0102073736384-0j)
s=  1 force(s,n)=  (0.0391310155711-0j)
actual force: n=  55 MOL[i].f[n]=  0.0408509300418
all forces: n= 

s=  0 force(s,n)=  (0.0408509300418-0j)
s=  1 force(s,n)=  (0.0316563304752-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0364313249606
all forces: n= 

s=  0 force(s,n)=  (-0.0364313249606-0j)
s=  1 force(s,n)=  (-0.0882428326268-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0424554148863
all forces: n= 

s=  0 force(s,n)=  (-0.0424554148863-0j)
s=  1 force(s,n)=  (-0.0371666710886-0j)
actual force: n=  58 MOL[i].f[n]=  0.0100236239379
all forces: n= 

s=  0 force(s,n)=  (0.0100236239379-0j)
s=  1 force(s,n)=  (0.00838454348302-0j)
actual force: n=  59 MOL[i].f[n]=  -0.10268170936
all forces: n= 

s=  0 force(s,n)=  (-0.10268170936-0j)
s=  1 force(s,n)=  (-0.105367283414-0j)
actual force: n=  60 MOL[i].f[n]=  0.0441281372464
all forces: n= 

s=  0 force(s,n)=  (0.0441281372464-0j)
s=  1 force(s,n)=  (0.0627839680095-0j)
actual force: n=  61 MOL[i].f[n]=  0.0267226921689
all forces: n= 

s=  0 force(s,n)=  (0.0267226921689-0j)
s=  1 force(s,n)=  (0.0039669487683-0j)
actual force: n=  62 MOL[i].f[n]=  0.0863909297548
all forces: n= 

s=  0 force(s,n)=  (0.0863909297548-0j)
s=  1 force(s,n)=  (0.0798649542854-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0123626359503
all forces: n= 

s=  0 force(s,n)=  (-0.0123626359503-0j)
s=  1 force(s,n)=  (-0.0192673295322-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0373931769696
all forces: n= 

s=  0 force(s,n)=  (-0.0373931769696-0j)
s=  1 force(s,n)=  (-0.0211812974386-0j)
actual force: n=  65 MOL[i].f[n]=  0.0264905441519
all forces: n= 

s=  0 force(s,n)=  (0.0264905441519-0j)
s=  1 force(s,n)=  (0.0222711700468-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0271919741442
all forces: n= 

s=  0 force(s,n)=  (-0.0271919741442-0j)
s=  1 force(s,n)=  (-0.0326867376763-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0360377020438
all forces: n= 

s=  0 force(s,n)=  (-0.0360377020438-0j)
s=  1 force(s,n)=  (-0.0176155752036-0j)
actual force: n=  68 MOL[i].f[n]=  0.0968626068275
all forces: n= 

s=  0 force(s,n)=  (0.0968626068275-0j)
s=  1 force(s,n)=  (0.134098843489-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0990975566791
all forces: n= 

s=  0 force(s,n)=  (-0.0990975566791-0j)
s=  1 force(s,n)=  (-0.0966362248839-0j)
actual force: n=  70 MOL[i].f[n]=  0.0103091413099
all forces: n= 

s=  0 force(s,n)=  (0.0103091413099-0j)
s=  1 force(s,n)=  (0.00170557305546-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0258225521568
all forces: n= 

s=  0 force(s,n)=  (-0.0258225521568-0j)
s=  1 force(s,n)=  (-0.0277953449247-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0190688550222
all forces: n= 

s=  0 force(s,n)=  (-0.0190688550222-0j)
s=  1 force(s,n)=  (-0.0197686947088-0j)
actual force: n=  73 MOL[i].f[n]=  0.0147859263374
all forces: n= 

s=  0 force(s,n)=  (0.0147859263374-0j)
s=  1 force(s,n)=  (0.0135322227353-0j)
actual force: n=  74 MOL[i].f[n]=  0.00396890471188
all forces: n= 

s=  0 force(s,n)=  (0.00396890471188-0j)
s=  1 force(s,n)=  (0.0043845784637-0j)
actual force: n=  75 MOL[i].f[n]=  0.0190297019881
all forces: n= 

s=  0 force(s,n)=  (0.0190297019881-0j)
s=  1 force(s,n)=  (0.0207934320622-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0145257781812
all forces: n= 

s=  0 force(s,n)=  (-0.0145257781812-0j)
s=  1 force(s,n)=  (-0.0110436292096-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0414695883743
all forces: n= 

s=  0 force(s,n)=  (-0.0414695883743-0j)
s=  1 force(s,n)=  (-0.040691952388-0j)
half  4.53238306473 -9.54341564314 -0.0639961214772 -113.510723834
end  4.53238306473 -10.1833768579 -0.0639961214772 0.161418832011
Hopping probability matrix = 

     0.54648963     0.45351037
     0.15608739     0.84391261
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.53238306473 -10.1195461976 -0.0639961214772
n= 0 D(0,1,n)=  1.52623588448
n= 1 D(0,1,n)=  -0.337740189432
n= 2 D(0,1,n)=  2.64172897329
n= 3 D(0,1,n)=  0.405342598776
n= 4 D(0,1,n)=  0.263807180863
n= 5 D(0,1,n)=  0.856997183117
n= 6 D(0,1,n)=  1.52181117439
n= 7 D(0,1,n)=  -1.578585274
n= 8 D(0,1,n)=  4.21982328613
n= 9 D(0,1,n)=  -0.236615942558
n= 10 D(0,1,n)=  -0.203423499707
n= 11 D(0,1,n)=  -6.56269347307
n= 12 D(0,1,n)=  -4.3792671944
n= 13 D(0,1,n)=  -0.988215541347
n= 14 D(0,1,n)=  6.30199016415
n= 15 D(0,1,n)=  4.3772226741
n= 16 D(0,1,n)=  0.9015432755
n= 17 D(0,1,n)=  -9.45897981917
n= 18 D(0,1,n)=  0.813616146778
n= 19 D(0,1,n)=  0.376831283191
n= 20 D(0,1,n)=  0.259428264803
n= 21 D(0,1,n)=  -0.0534277822164
n= 22 D(0,1,n)=  0.308133955687
n= 23 D(0,1,n)=  0.208597558063
n= 24 D(0,1,n)=  -1.17980441704
n= 25 D(0,1,n)=  -0.705099478284
n= 26 D(0,1,n)=  -1.14956684607
n= 27 D(0,1,n)=  -0.386165866331
n= 28 D(0,1,n)=  -0.981578067775
n= 29 D(0,1,n)=  -0.623977056426
n= 30 D(0,1,n)=  -2.22990098734
n= 31 D(0,1,n)=  1.08337896889
n= 32 D(0,1,n)=  3.31288685219
n= 33 D(0,1,n)=  -1.7098956886
n= 34 D(0,1,n)=  4.15033144795
n= 35 D(0,1,n)=  1.77688886263
n= 36 D(0,1,n)=  -1.73093790968
n= 37 D(0,1,n)=  -0.386164535143
n= 38 D(0,1,n)=  1.07264534728
n= 39 D(0,1,n)=  -5.70126095516
n= 40 D(0,1,n)=  -3.28540384053
n= 41 D(0,1,n)=  2.13158840347
n= 42 D(0,1,n)=  0.770826451894
n= 43 D(0,1,n)=  -0.0815697458903
n= 44 D(0,1,n)=  -0.0380354886074
n= 45 D(0,1,n)=  0.517845152545
n= 46 D(0,1,n)=  1.7278629054
n= 47 D(0,1,n)=  -3.6675644982
n= 48 D(0,1,n)=  2.62433075758
n= 49 D(0,1,n)=  -3.01110659441
n= 50 D(0,1,n)=  6.54837739219
n= 51 D(0,1,n)=  -0.45751689001
n= 52 D(0,1,n)=  1.94935762774
n= 53 D(0,1,n)=  -2.63009872288
n= 54 D(0,1,n)=  -1.42374215475
n= 55 D(0,1,n)=  -3.30446954507
n= 56 D(0,1,n)=  -6.17739291689
n= 57 D(0,1,n)=  1.64559173831
n= 58 D(0,1,n)=  6.18383661933
n= 59 D(0,1,n)=  -5.53130419538
n= 60 D(0,1,n)=  -0.642647277783
n= 61 D(0,1,n)=  -2.08271084239
n= 62 D(0,1,n)=  6.00932905215
n= 63 D(0,1,n)=  3.10084351558
n= 64 D(0,1,n)=  -0.678888091366
n= 65 D(0,1,n)=  1.6697690162
n= 66 D(0,1,n)=  -2.23956444578
n= 67 D(0,1,n)=  -1.10850630834
n= 68 D(0,1,n)=  -4.61585705836
n= 69 D(0,1,n)=  5.11966668335
n= 70 D(0,1,n)=  1.64874352624
n= 71 D(0,1,n)=  3.573710316
n= 72 D(0,1,n)=  -0.0181907726633
n= 73 D(0,1,n)=  0.0173661020247
n= 74 D(0,1,n)=  -0.0305654936251
n= 75 D(0,1,n)=  -0.034394493462
n= 76 D(0,1,n)=  0.122268660891
n= 77 D(0,1,n)=  -0.0977251029876
v=  [0.00035417163241213348, 0.00027450990958186933, 0.0003573376945759381, -0.00049142859562252713, 0.0008442676730621415, -0.00066344942777256507, 1.6915283806080301e-05, -0.00043286603606929204, 0.00017537960350587033, 0.00033978734239277893, -0.00071103513241273166, 0.00038800999330993287, -0.00020607481123980883, -5.6539715232032734e-05, 0.00032129356824499907, -0.00035606659577812778, 0.00010955286738012176, -0.00082147841997563223, 0.00040292227591564727, -0.0031540472672283147, -0.00075868515464132355, -0.00024620042306793899, -0.00082752420948306441, -0.0019596435480370182, 0.0004095390190501433, 0.00019282884009683368, -0.0028647811389711521, 0.0031097947618303726, -0.00078368467561846611, 0.00042138040026745667, -0.0010699193083352476, -0.00061053219167383425, 0.0014380476471786236, -0.00038294041888594174, -0.00010399446345380751, -7.6519351151931877e-05, 0.0030220015993604591, 0.0015284058997897946, -0.0011218432733233455, -0.00034095768395555649, -8.4931946095010674e-05, 0.00074743044676086126, 0.00090029623435386333, -0.00096247371160855175, 0.0018944485897528329, 9.5191593490394027e-05, 0.00064259860954109596, 0.00023629978407546225, 0.00027072369813520156, -0.00022569734566508216, -0.00018666711222502542, -0.00029467471081359069, -0.00014638919164842908, 0.00014537840582403742, 0.00062969752766244491, 0.00011782399172876275, 0.00019571863796673936, -0.0027321062873736971, 0.0017305798320701937, -0.00017618131290665333, -0.00031609127402122277, -0.00012982174156476225, -0.00046721768616842213, -0.00059383848443981862, -0.0039570975381670219, -2.3749949485838751e-05, 0.00090157669943237147, 0.00043648312092218062, -1.7545304123805402e-05, -0.00085490255461987666, 0.0014637333358375971, -0.00056674690755401612, -0.0015892450569225103, 0.00018784328458344479, -0.00016499275834648374, -0.0019444146775161378, -0.00079663793280409601, -0.0014253813055539787]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999788
Pold_max = 1.9995956
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999993
Pold_max = 1.9995956
den_err = 1.9985942
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999922
Pold_max = 1.9999788
den_err = 1.9999220
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999996
Pold_max = 1.9999993
den_err = 1.9999339
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999921
Pold_max = 1.9999922
den_err = 1.9999761
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999996
den_err = 1.9999946
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999917
Pold_max = 1.9999921
den_err = 1.9999947
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999887
Pold_max = 1.9999997
den_err = 0.39999851
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998862
Pold_max = 1.6009229
den_err = 0.31999365
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9316942
Pold_max = 1.5078912
den_err = 0.25597634
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5380139
Pold_max = 1.3881767
den_err = 0.19062065
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5089860
Pold_max = 1.3303855
den_err = 0.13297203
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.4985004
Pold_max = 1.3350681
den_err = 0.10848989
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4914905
Pold_max = 1.3644315
den_err = 0.087924406
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4866611
Pold_max = 1.3854337
den_err = 0.071015746
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4832685
Pold_max = 1.4014446
den_err = 0.057250769
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4808499
Pold_max = 1.4184879
den_err = 0.046103183
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4791041
Pold_max = 1.4314440
den_err = 0.037101865
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4778293
Pold_max = 1.4413252
den_err = 0.029846327
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4768877
Pold_max = 1.4488810
den_err = 0.024004275
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4761836
Pold_max = 1.4546706
den_err = 0.019303500
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4756502
Pold_max = 1.4591140
den_err = 0.015522620
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4752400
Pold_max = 1.4625280
den_err = 0.012482375
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4749196
Pold_max = 1.4651524
den_err = 0.010038011
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4746648
Pold_max = 1.4671699
den_err = 0.0080728411
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4744583
Pold_max = 1.4687199
den_err = 0.0064929145
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4742879
Pold_max = 1.4699088
den_err = 0.0052226468
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4741444
Pold_max = 1.4708187
den_err = 0.0042290500
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4740214
Pold_max = 1.4715126
den_err = 0.0035446935
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4739143
Pold_max = 1.4720389
den_err = 0.0030219219
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4738197
Pold_max = 1.4724354
den_err = 0.0026331885
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4737350
Pold_max = 1.4727312
den_err = 0.0022967188
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4736585
Pold_max = 1.4729489
den_err = 0.0020057958
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4735887
Pold_max = 1.4731061
den_err = 0.0017543511
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4735248
Pold_max = 1.4732166
den_err = 0.0015369928
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4734660
Pold_max = 1.4732910
den_err = 0.0013489867
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4734116
Pold_max = 1.4733378
den_err = 0.0011862119
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4733613
Pold_max = 1.4733634
den_err = 0.0010451052
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4733146
Pold_max = 1.4733731
den_err = 0.00092259924
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4732713
Pold_max = 1.4733707
den_err = 0.00081606317
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4732312
Pold_max = 1.4733595
den_err = 0.00072324575
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4731939
Pold_max = 1.4733418
den_err = 0.00064222371
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4731593
Pold_max = 1.4733197
den_err = 0.00057135551
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4731273
Pold_max = 1.4732945
den_err = 0.00050924060
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4730976
Pold_max = 1.4732675
den_err = 0.00045468395
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4730701
Pold_max = 1.4732395
den_err = 0.00040666540
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4730447
Pold_max = 1.4732111
den_err = 0.00036431338
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4730212
Pold_max = 1.4731829
den_err = 0.00032688245
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4729995
Pold_max = 1.4731553
den_err = 0.00029373419
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4729795
Pold_max = 1.4731284
den_err = 0.00026432099
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4729610
Pold_max = 1.4731027
den_err = 0.00023817235
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4729440
Pold_max = 1.4730780
den_err = 0.00021488324
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4729284
Pold_max = 1.4730546
den_err = 0.00019410432
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4729140
Pold_max = 1.4730325
den_err = 0.00017553365
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4729007
Pold_max = 1.4730117
den_err = 0.00015890970
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4728885
Pold_max = 1.4729921
den_err = 0.00014400547
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4728774
Pold_max = 1.4729739
den_err = 0.00013062347
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4728671
Pold_max = 1.4729568
den_err = 0.00011859148
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4728577
Pold_max = 1.4729409
den_err = 0.00010775906
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4728491
Pold_max = 1.4729261
den_err = 9.7994421e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4728411
Pold_max = 1.4729125
den_err = 8.9181906e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4728339
Pold_max = 1.4728998
den_err = 8.1219794e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4728273
Pold_max = 1.4728881
den_err = 7.4018429e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4728212
Pold_max = 1.4728772
den_err = 6.7498630e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4728156
Pold_max = 1.4728672
den_err = 6.1590330e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4728105
Pold_max = 1.4728580
den_err = 5.6231411e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4728059
Pold_max = 1.4728495
den_err = 5.1677269e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4728016
Pold_max = 1.4728417
den_err = 4.8358660e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4727977
Pold_max = 1.4728346
den_err = 4.5256259e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4727942
Pold_max = 1.4728280
den_err = 4.2355098e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4727909
Pold_max = 1.4728219
den_err = 3.9641437e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4727880
Pold_max = 1.4728164
den_err = 3.7102623e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4727853
Pold_max = 1.4728113
den_err = 3.4726981e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4727828
Pold_max = 1.4728066
den_err = 3.2503711e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4727805
Pold_max = 1.4728024
den_err = 3.0422807e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4727785
Pold_max = 1.4727984
den_err = 2.8474977e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4727766
Pold_max = 1.4727949
den_err = 2.6651585e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4727749
Pold_max = 1.4727916
den_err = 2.4944594e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4727733
Pold_max = 1.4727886
den_err = 2.3346513e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4727719
Pold_max = 1.4727858
den_err = 2.1850357e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4727706
Pold_max = 1.4727833
den_err = 2.0449605e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4727694
Pold_max = 1.4727811
den_err = 1.9138167e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4727683
Pold_max = 1.4727790
den_err = 1.7910351e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4727673
Pold_max = 1.4727771
den_err = 1.6760836e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4727665
Pold_max = 1.4727753
den_err = 1.5684643e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4727656
Pold_max = 1.4727737
den_err = 1.4677115e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4727649
Pold_max = 1.4727723
den_err = 1.3733892e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4727642
Pold_max = 1.4727709
den_err = 1.2850891e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4727636
Pold_max = 1.4727697
den_err = 1.2024291e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4727630
Pold_max = 1.4727686
den_err = 1.1250513e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4727625
Pold_max = 1.4727676
den_err = 1.0526205e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4727621
Pold_max = 1.4727667
den_err = 9.8482247e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7280000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -515.78994
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -516.05268
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.254
actual force: n=  0 MOL[i].f[n]=  0.0313906100445
all forces: n= 

s=  0 force(s,n)=  (0.0313906100445-0j)
s=  1 force(s,n)=  (0.0245497800267-0j)
actual force: n=  1 MOL[i].f[n]=  0.087744978597
all forces: n= 

s=  0 force(s,n)=  (0.087744978597-0j)
s=  1 force(s,n)=  (0.092686715568-0j)
actual force: n=  2 MOL[i].f[n]=  0.10342837496
all forces: n= 

s=  0 force(s,n)=  (0.10342837496-0j)
s=  1 force(s,n)=  (0.10851713769-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0702528968012
all forces: n= 

s=  0 force(s,n)=  (-0.0702528968012-0j)
s=  1 force(s,n)=  (-0.0467808438376-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0161121842532
all forces: n= 

s=  0 force(s,n)=  (-0.0161121842532-0j)
s=  1 force(s,n)=  (0.00373994561916-0j)
actual force: n=  5 MOL[i].f[n]=  0.0453832098482
all forces: n= 

s=  0 force(s,n)=  (0.0453832098482-0j)
s=  1 force(s,n)=  (0.0382976237658-0j)
actual force: n=  6 MOL[i].f[n]=  0.208111344316
all forces: n= 

s=  0 force(s,n)=  (0.208111344316-0j)
s=  1 force(s,n)=  (0.173313477759-0j)
actual force: n=  7 MOL[i].f[n]=  0.0130415374504
all forces: n= 

s=  0 force(s,n)=  (0.0130415374504-0j)
s=  1 force(s,n)=  (-0.0114792152604-0j)
actual force: n=  8 MOL[i].f[n]=  -0.156471682715
all forces: n= 

s=  0 force(s,n)=  (-0.156471682715-0j)
s=  1 force(s,n)=  (-0.139684389723-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0477175545942
all forces: n= 

s=  0 force(s,n)=  (-0.0477175545942-0j)
s=  1 force(s,n)=  (-0.0439989680019-0j)
actual force: n=  10 MOL[i].f[n]=  0.0150171889633
all forces: n= 

s=  0 force(s,n)=  (0.0150171889633-0j)
s=  1 force(s,n)=  (0.00880714853545-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0998581976132
all forces: n= 

s=  0 force(s,n)=  (-0.0998581976132-0j)
s=  1 force(s,n)=  (-0.109837391307-0j)
actual force: n=  12 MOL[i].f[n]=  0.0374976913824
all forces: n= 

s=  0 force(s,n)=  (0.0374976913824-0j)
s=  1 force(s,n)=  (0.0153855435087-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0676447330457
all forces: n= 

s=  0 force(s,n)=  (-0.0676447330457-0j)
s=  1 force(s,n)=  (-0.0747539828978-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0284446554587
all forces: n= 

s=  0 force(s,n)=  (-0.0284446554587-0j)
s=  1 force(s,n)=  (-0.0265602816267-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0382985380296
all forces: n= 

s=  0 force(s,n)=  (-0.0382985380296-0j)
s=  1 force(s,n)=  (-0.0159382108293-0j)
actual force: n=  16 MOL[i].f[n]=  -0.116814276512
all forces: n= 

s=  0 force(s,n)=  (-0.116814276512-0j)
s=  1 force(s,n)=  (-0.115121151867-0j)
actual force: n=  17 MOL[i].f[n]=  -0.121513648887
all forces: n= 

s=  0 force(s,n)=  (-0.121513648887-0j)
s=  1 force(s,n)=  (-0.127808804587-0j)
actual force: n=  18 MOL[i].f[n]=  0.000482255634981
all forces: n= 

s=  0 force(s,n)=  (0.000482255634981-0j)
s=  1 force(s,n)=  (0.000757917176439-0j)
actual force: n=  19 MOL[i].f[n]=  0.0121186310618
all forces: n= 

s=  0 force(s,n)=  (0.0121186310618-0j)
s=  1 force(s,n)=  (0.0124645747189-0j)
actual force: n=  20 MOL[i].f[n]=  0.00575385684057
all forces: n= 

s=  0 force(s,n)=  (0.00575385684057-0j)
s=  1 force(s,n)=  (0.0061774038971-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00286592860193
all forces: n= 

s=  0 force(s,n)=  (-0.00286592860193-0j)
s=  1 force(s,n)=  (-0.0033192905435-0j)
actual force: n=  22 MOL[i].f[n]=  -0.00418505681176
all forces: n= 

s=  0 force(s,n)=  (-0.00418505681176-0j)
s=  1 force(s,n)=  (-0.00428999011365-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0112891920525
all forces: n= 

s=  0 force(s,n)=  (-0.0112891920525-0j)
s=  1 force(s,n)=  (-0.0105653986308-0j)
actual force: n=  24 MOL[i].f[n]=  0.0667721645919
all forces: n= 

s=  0 force(s,n)=  (0.0667721645919-0j)
s=  1 force(s,n)=  (0.0656736969497-0j)
actual force: n=  25 MOL[i].f[n]=  0.0291633351162
all forces: n= 

s=  0 force(s,n)=  (0.0291633351162-0j)
s=  1 force(s,n)=  (0.029572857393-0j)
actual force: n=  26 MOL[i].f[n]=  0.050601017117
all forces: n= 

s=  0 force(s,n)=  (0.050601017117-0j)
s=  1 force(s,n)=  (0.0497525674354-0j)
actual force: n=  27 MOL[i].f[n]=  0.0153444967077
all forces: n= 

s=  0 force(s,n)=  (0.0153444967077-0j)
s=  1 force(s,n)=  (0.0146646836819-0j)
actual force: n=  28 MOL[i].f[n]=  0.0146757353657
all forces: n= 

s=  0 force(s,n)=  (0.0146757353657-0j)
s=  1 force(s,n)=  (0.0144018194468-0j)
actual force: n=  29 MOL[i].f[n]=  0.0189076384148
all forces: n= 

s=  0 force(s,n)=  (0.0189076384148-0j)
s=  1 force(s,n)=  (0.0183092986917-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0425157149842
all forces: n= 

s=  0 force(s,n)=  (-0.0425157149842-0j)
s=  1 force(s,n)=  (-0.041813092714-0j)
actual force: n=  31 MOL[i].f[n]=  0.00382066737584
all forces: n= 

s=  0 force(s,n)=  (0.00382066737584-0j)
s=  1 force(s,n)=  (0.00331160656552-0j)
actual force: n=  32 MOL[i].f[n]=  0.0293019032916
all forces: n= 

s=  0 force(s,n)=  (0.0293019032916-0j)
s=  1 force(s,n)=  (0.0296249692122-0j)
actual force: n=  33 MOL[i].f[n]=  -0.142301565131
all forces: n= 

s=  0 force(s,n)=  (-0.142301565131-0j)
s=  1 force(s,n)=  (-0.0767802900809-0j)
actual force: n=  34 MOL[i].f[n]=  0.0476038901952
all forces: n= 

s=  0 force(s,n)=  (0.0476038901952-0j)
s=  1 force(s,n)=  (0.0579926513525-0j)
actual force: n=  35 MOL[i].f[n]=  0.20875322212
all forces: n= 

s=  0 force(s,n)=  (0.20875322212-0j)
s=  1 force(s,n)=  (0.24577712827-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0149833684603
all forces: n= 

s=  0 force(s,n)=  (-0.0149833684603-0j)
s=  1 force(s,n)=  (-0.021031453291-0j)
actual force: n=  37 MOL[i].f[n]=  0.0130982286352
all forces: n= 

s=  0 force(s,n)=  (0.0130982286352-0j)
s=  1 force(s,n)=  (0.0124893071125-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0150217366968
all forces: n= 

s=  0 force(s,n)=  (-0.0150217366968-0j)
s=  1 force(s,n)=  (-0.0126289534175-0j)
actual force: n=  39 MOL[i].f[n]=  0.10920111028
all forces: n= 

s=  0 force(s,n)=  (0.10920111028-0j)
s=  1 force(s,n)=  (-0.0292498394881-0j)
actual force: n=  40 MOL[i].f[n]=  -0.134185979962
all forces: n= 

s=  0 force(s,n)=  (-0.134185979962-0j)
s=  1 force(s,n)=  (-0.129716529983-0j)
actual force: n=  41 MOL[i].f[n]=  -0.132771444418
all forces: n= 

s=  0 force(s,n)=  (-0.132771444418-0j)
s=  1 force(s,n)=  (-0.114175086456-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0367131960831
all forces: n= 

s=  0 force(s,n)=  (-0.0367131960831-0j)
s=  1 force(s,n)=  (-0.00482632983349-0j)
actual force: n=  43 MOL[i].f[n]=  0.109946668949
all forces: n= 

s=  0 force(s,n)=  (0.109946668949-0j)
s=  1 force(s,n)=  (0.0768484115168-0j)
actual force: n=  44 MOL[i].f[n]=  0.0583097117979
all forces: n= 

s=  0 force(s,n)=  (0.0583097117979-0j)
s=  1 force(s,n)=  (0.0340820269501-0j)
actual force: n=  45 MOL[i].f[n]=  -0.103200292947
all forces: n= 

s=  0 force(s,n)=  (-0.103200292947-0j)
s=  1 force(s,n)=  (-0.0125846780648-0j)
actual force: n=  46 MOL[i].f[n]=  0.0609497832602
all forces: n= 

s=  0 force(s,n)=  (0.0609497832602-0j)
s=  1 force(s,n)=  (0.0650481905385-0j)
actual force: n=  47 MOL[i].f[n]=  0.0344127004992
all forces: n= 

s=  0 force(s,n)=  (0.0344127004992-0j)
s=  1 force(s,n)=  (-0.0299796008993-0j)
actual force: n=  48 MOL[i].f[n]=  0.0848993411019
all forces: n= 

s=  0 force(s,n)=  (0.0848993411019-0j)
s=  1 force(s,n)=  (0.0356960608509-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0714537140169
all forces: n= 

s=  0 force(s,n)=  (-0.0714537140169-0j)
s=  1 force(s,n)=  (-0.037057463713-0j)
actual force: n=  50 MOL[i].f[n]=  0.0711422634791
all forces: n= 

s=  0 force(s,n)=  (0.0711422634791-0j)
s=  1 force(s,n)=  (0.0851285356309-0j)
actual force: n=  51 MOL[i].f[n]=  0.0574897149626
all forces: n= 

s=  0 force(s,n)=  (0.0574897149626-0j)
s=  1 force(s,n)=  (0.0361273154068-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0165212528669
all forces: n= 

s=  0 force(s,n)=  (-0.0165212528669-0j)
s=  1 force(s,n)=  (-0.0194638248948-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0958637830785
all forces: n= 

s=  0 force(s,n)=  (-0.0958637830785-0j)
s=  1 force(s,n)=  (-0.0516956335947-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0166058070494
all forces: n= 

s=  0 force(s,n)=  (-0.0166058070494-0j)
s=  1 force(s,n)=  (0.011536446214-0j)
actual force: n=  55 MOL[i].f[n]=  0.041986500508
all forces: n= 

s=  0 force(s,n)=  (0.041986500508-0j)
s=  1 force(s,n)=  (0.0327068929998-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0540996625128
all forces: n= 

s=  0 force(s,n)=  (-0.0540996625128-0j)
s=  1 force(s,n)=  (-0.102353082652-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0377426013475
all forces: n= 

s=  0 force(s,n)=  (-0.0377426013475-0j)
s=  1 force(s,n)=  (-0.0326647896677-0j)
actual force: n=  58 MOL[i].f[n]=  0.00746986443423
all forces: n= 

s=  0 force(s,n)=  (0.00746986443423-0j)
s=  1 force(s,n)=  (0.00599690252443-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0874952240713
all forces: n= 

s=  0 force(s,n)=  (-0.0874952240713-0j)
s=  1 force(s,n)=  (-0.0902605363923-0j)
actual force: n=  60 MOL[i].f[n]=  0.0595163224154
all forces: n= 

s=  0 force(s,n)=  (0.0595163224154-0j)
s=  1 force(s,n)=  (0.0745349644819-0j)
actual force: n=  61 MOL[i].f[n]=  0.0225675538532
all forces: n= 

s=  0 force(s,n)=  (0.0225675538532-0j)
s=  1 force(s,n)=  (1.40644298515e-05-0j)
actual force: n=  62 MOL[i].f[n]=  0.0989591300948
all forces: n= 

s=  0 force(s,n)=  (0.0989591300948-0j)
s=  1 force(s,n)=  (0.0924055620606-0j)
actual force: n=  63 MOL[i].f[n]=  0.00692054944509
all forces: n= 

s=  0 force(s,n)=  (0.00692054944509-0j)
s=  1 force(s,n)=  (0.000484607145136-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0282643927942
all forces: n= 

s=  0 force(s,n)=  (-0.0282643927942-0j)
s=  1 force(s,n)=  (-0.0121593667803-0j)
actual force: n=  65 MOL[i].f[n]=  0.0300168744576
all forces: n= 

s=  0 force(s,n)=  (0.0300168744576-0j)
s=  1 force(s,n)=  (0.0257027269367-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0659846678338
all forces: n= 

s=  0 force(s,n)=  (-0.0659846678338-0j)
s=  1 force(s,n)=  (-0.0683815417696-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0331247795103
all forces: n= 

s=  0 force(s,n)=  (-0.0331247795103-0j)
s=  1 force(s,n)=  (-0.0151101976376-0j)
actual force: n=  68 MOL[i].f[n]=  0.0991839299626
all forces: n= 

s=  0 force(s,n)=  (0.0991839299626-0j)
s=  1 force(s,n)=  (0.133868621898-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0708950435621
all forces: n= 

s=  0 force(s,n)=  (-0.0708950435621-0j)
s=  1 force(s,n)=  (-0.0686498801886-0j)
actual force: n=  70 MOL[i].f[n]=  0.00954442865054
all forces: n= 

s=  0 force(s,n)=  (0.00954442865054-0j)
s=  1 force(s,n)=  (0.00149517660831-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0143701683626
all forces: n= 

s=  0 force(s,n)=  (-0.0143701683626-0j)
s=  1 force(s,n)=  (-0.0164202953593-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0153798510763
all forces: n= 

s=  0 force(s,n)=  (-0.0153798510763-0j)
s=  1 force(s,n)=  (-0.0161823952139-0j)
actual force: n=  73 MOL[i].f[n]=  0.0128985167602
all forces: n= 

s=  0 force(s,n)=  (0.0128985167602-0j)
s=  1 force(s,n)=  (0.0117856253413-0j)
actual force: n=  74 MOL[i].f[n]=  0.00746765094001
all forces: n= 

s=  0 force(s,n)=  (0.00746765094001-0j)
s=  1 force(s,n)=  (0.00794596132159-0j)
actual force: n=  75 MOL[i].f[n]=  0.0278314256196
all forces: n= 

s=  0 force(s,n)=  (0.0278314256196-0j)
s=  1 force(s,n)=  (0.0294771103231-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0133411394037
all forces: n= 

s=  0 force(s,n)=  (-0.0133411394037-0j)
s=  1 force(s,n)=  (-0.0102101671233-0j)
actual force: n=  77 MOL[i].f[n]=  -0.044422087957
all forces: n= 

s=  0 force(s,n)=  (-0.044422087957-0j)
s=  1 force(s,n)=  (-0.0436201091153-0j)
half  4.52255449282 -10.7595074124 -0.0702528968012 -113.519186526
end  4.52255449282 -11.4620363804 -0.0702528968012 0.169577647052
Hopping probability matrix = 

    -0.52702114      1.5270211
     0.77613268     0.22386732
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.52255449282 -11.123814456 -0.0702528968012
n= 0 D(0,1,n)=  -0.083274792222
n= 1 D(0,1,n)=  -7.15659571619
n= 2 D(0,1,n)=  -7.18060031702
n= 3 D(0,1,n)=  0.457560688281
n= 4 D(0,1,n)=  0.619771706862
n= 5 D(0,1,n)=  2.63097689373
n= 6 D(0,1,n)=  2.98955561463
n= 7 D(0,1,n)=  2.43323158685
n= 8 D(0,1,n)=  2.12999979699
n= 9 D(0,1,n)=  -5.3948608284
n= 10 D(0,1,n)=  1.37171987698
n= 11 D(0,1,n)=  -6.14968492117
n= 12 D(0,1,n)=  2.52569397331
n= 13 D(0,1,n)=  1.46908656835
n= 14 D(0,1,n)=  3.96485885673
n= 15 D(0,1,n)=  -1.4960649693
n= 16 D(0,1,n)=  1.55388909424
n= 17 D(0,1,n)=  3.33641040251
n= 18 D(0,1,n)=  -0.625445269595
n= 19 D(0,1,n)=  -0.275001859707
n= 20 D(0,1,n)=  -0.28071240174
n= 21 D(0,1,n)=  0.00472129827315
n= 22 D(0,1,n)=  -0.285857090483
n= 23 D(0,1,n)=  -0.121224109422
n= 24 D(0,1,n)=  1.33702236021
n= 25 D(0,1,n)=  0.867667579299
n= 26 D(0,1,n)=  1.01687008768
n= 27 D(0,1,n)=  0.182684418784
n= 28 D(0,1,n)=  0.986244609568
n= 29 D(0,1,n)=  0.874838439471
n= 30 D(0,1,n)=  -0.25233934257
n= 31 D(0,1,n)=  0.962965823388
n= 32 D(0,1,n)=  0.061753772137
n= 33 D(0,1,n)=  2.56191394702
n= 34 D(0,1,n)=  -3.73233138008
n= 35 D(0,1,n)=  4.75373918443
n= 36 D(0,1,n)=  0.249941794295
n= 37 D(0,1,n)=  -2.55741870319
n= 38 D(0,1,n)=  0.851236488587
n= 39 D(0,1,n)=  -1.11029458333
n= 40 D(0,1,n)=  1.92918166509
n= 41 D(0,1,n)=  -5.49225072825
n= 42 D(0,1,n)=  0.230268069096
n= 43 D(0,1,n)=  0.410253789777
n= 44 D(0,1,n)=  0.565682652086
n= 45 D(0,1,n)=  -4.9734265587
n= 46 D(0,1,n)=  4.74627792651
n= 47 D(0,1,n)=  -4.18284440683
n= 48 D(0,1,n)=  6.45218715853
n= 49 D(0,1,n)=  -3.40195637176
n= 50 D(0,1,n)=  7.65718771135
n= 51 D(0,1,n)=  -3.51462051811
n= 52 D(0,1,n)=  1.34933498488
n= 53 D(0,1,n)=  1.36332119384
n= 54 D(0,1,n)=  -6.60463721373
n= 55 D(0,1,n)=  -4.0177756762
n= 56 D(0,1,n)=  -8.15036283671
n= 57 D(0,1,n)=  1.76373929312
n= 58 D(0,1,n)=  3.90347943223
n= 59 D(0,1,n)=  3.84290021519
n= 60 D(0,1,n)=  -2.10134371925
n= 61 D(0,1,n)=  0.463771979618
n= 62 D(0,1,n)=  -6.85861077556
n= 63 D(0,1,n)=  0.616406356276
n= 64 D(0,1,n)=  0.616975017089
n= 65 D(0,1,n)=  0.413941040061
n= 66 D(0,1,n)=  0.279742080875
n= 67 D(0,1,n)=  -3.35590902137
n= 68 D(0,1,n)=  1.60022318659
n= 69 D(0,1,n)=  6.50752948015
n= 70 D(0,1,n)=  1.29721044186
n= 71 D(0,1,n)=  2.85129166087
n= 72 D(0,1,n)=  0.198819661832
n= 73 D(0,1,n)=  -0.117872807311
n= 74 D(0,1,n)=  0.351911677466
n= 75 D(0,1,n)=  -0.201478399468
n= 76 D(0,1,n)=  -0.0803434563179
n= 77 D(0,1,n)=  0.149147236995
v=  [0.00038003478230342599, 0.00011304595954155666, 0.00020938974991509517, -0.00054015514999293437, 0.00085047394060799701, -0.00053316727589147088, 0.00030795212277977925, -0.0003388034544282067, 0.00010435806505162864, 0.00011406008985092821, -0.00065100601101844905, 8.9169461618475649e-05, -8.6550409990528171e-05, -6.8733189626122144e-05, 0.00042916938776404323, -0.00044156078490409318, 5.5307159367157726e-05, -0.00081983639719572076, 0.00015655270975146394, -0.0031327694627953928, -0.00080898569553766459, -0.0002754968427938548, -0.00098808018636819335, -0.0021312960315444883, 0.0016742473366393583, 0.00085933948402089192, -0.0019048952379812666, 0.0033503152051991289, -0.00022716849981059629, 0.00097914199548419486, -0.0016342226285652719, -0.00018153926481057604, 0.0017818445036595146, -0.00042023789593182331, -0.00017475895985801133, 0.00022462279460954486, 0.0029594591885645613, 0.00064212193282070279, -0.00094290024126017643, -0.00028756293677333804, -0.00013419036070064948, 0.00048442531753543298, 0.00059330845220713379, 0.0003993494080480692, 0.0027567297465453497, -0.00016698968080711973, 0.0008585161111305784, 0.0001265161334460034, 0.00056611255951043279, -0.00040582371101738444, 0.00013683752872100104, -0.00036081781222995461, -0.0001159254853259308, 0.00010383666134500476, 0.00039154636343445174, 2.0531799442175318e-05, -0.00012886827133149875, -0.0024333780558705108, 0.003382274022180309, 0.00041744059195390992, -0.00033266884084355748, -9.354916618670808e-05, -0.00060837735340564211, -0.00027052530142160179, -0.0040165459198730612, 0.00046951565659733368, 0.00085074566380046292, 0.00029292401432275345, 0.00012708287554652053, 0.00099140360007750599, 0.0020894976175540115, 0.00042391809419971212, -0.0016766698295857985, 0.00028082379456267117, 5.7868469970722199e-05, -0.0017225233422485961, -0.00097417955580348357, -0.0018489160784781178]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999780
Pold_max = 1.9995920
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999992
Pold_max = 1.9995920
den_err = 1.9986572
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999920
Pold_max = 1.9999780
den_err = 1.9999166
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999996
Pold_max = 1.9999992
den_err = 1.9999332
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999919
Pold_max = 1.9999920
den_err = 1.9999751
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999996
den_err = 1.9999946
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999915
Pold_max = 1.9999919
den_err = 1.9999946
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999886
Pold_max = 1.9999997
den_err = 0.39999850
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998886
Pold_max = 1.6009920
den_err = 0.31999343
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9237568
Pold_max = 1.5048500
den_err = 0.25597675
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5405642
Pold_max = 1.3856699
den_err = 0.18906912
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5146686
Pold_max = 1.3352467
den_err = 0.13394443
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5047678
Pold_max = 1.3339687
den_err = 0.10930777
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.4981790
Pold_max = 1.3625937
den_err = 0.088604934
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.4936693
Pold_max = 1.3829746
den_err = 0.071577620
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4905280
Pold_max = 1.4052246
den_err = 0.057712550
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4883119
Pold_max = 1.4229136
den_err = 0.046481779
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4867325
Pold_max = 1.4364364
den_err = 0.037411964
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4855967
Pold_max = 1.4468115
den_err = 0.030100347
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4847727
Pold_max = 1.4547957
den_err = 0.024212547
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4841694
Pold_max = 1.4609559
den_err = 0.019474528
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4837229
Pold_max = 1.4657193
den_err = 0.015663360
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4833886
Pold_max = 1.4694093
den_err = 0.012598494
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4831347
Pold_max = 1.4722720
den_err = 0.010134110
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4829385
Pold_max = 1.4744954
den_err = 0.0081526489
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4827841
Pold_max = 1.4762232
den_err = 0.0065594510
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4826600
Pold_max = 1.4775663
den_err = 0.0052783552
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4825579
Pold_max = 1.4786099
den_err = 0.0042481180
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4824721
Pold_max = 1.4794199
den_err = 0.0035091699
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4823984
Pold_max = 1.4800475
den_err = 0.0029990596
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4823339
Pold_max = 1.4805324
den_err = 0.0026108652
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4822764
Pold_max = 1.4809056
den_err = 0.0022749879
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4822245
Pold_max = 1.4811913
den_err = 0.0019847159
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4821771
Pold_max = 1.4814083
den_err = 0.0017339779
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4821335
Pold_max = 1.4815715
den_err = 0.0015173741
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4820932
Pold_max = 1.4816927
den_err = 0.0013301599
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4820557
Pold_max = 1.4817808
den_err = 0.0011682039
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4820207
Pold_max = 1.4818433
den_err = 0.0010279318
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4819881
Pold_max = 1.4818858
den_err = 0.00090626635
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4819576
Pold_max = 1.4819128
den_err = 0.00080056790
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4819291
Pold_max = 1.4819278
den_err = 0.00070857767
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4819026
Pold_max = 1.4819338
den_err = 0.00062836614
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4818779
Pold_max = 1.4819328
den_err = 0.00055828675
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4818548
Pold_max = 1.4819268
den_err = 0.00049693505
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4818334
Pold_max = 1.4819170
den_err = 0.00044311311
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4818135
Pold_max = 1.4819046
den_err = 0.00039579876
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4817951
Pold_max = 1.4818903
den_err = 0.00035411912
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4817780
Pold_max = 1.4818750
den_err = 0.00031732808
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4817622
Pold_max = 1.4818590
den_err = 0.00028478704
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4817476
Pold_max = 1.4818428
den_err = 0.00025594864
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4817341
Pold_max = 1.4818267
den_err = 0.00023034292
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4817217
Pold_max = 1.4818109
den_err = 0.00020756565
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4817103
Pold_max = 1.4817955
den_err = 0.00018726849
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4816998
Pold_max = 1.4817808
den_err = 0.00016915062
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4816901
Pold_max = 1.4817667
den_err = 0.00015295172
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4816813
Pold_max = 1.4817533
den_err = 0.00013844607
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4816731
Pold_max = 1.4817407
den_err = 0.00012543746
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4816657
Pold_max = 1.4817288
den_err = 0.00011375502
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4816589
Pold_max = 1.4817177
den_err = 0.00010324956
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4816526
Pold_max = 1.4817073
den_err = 9.3790573e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4816469
Pold_max = 1.4816976
den_err = 8.5263652e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4816417
Pold_max = 1.4816886
den_err = 7.7568262e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4816370
Pold_max = 1.4816803
den_err = 7.0615896e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4816326
Pold_max = 1.4816726
den_err = 6.4328470e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4816287
Pold_max = 1.4816654
den_err = 5.8636964e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4816251
Pold_max = 1.4816589
den_err = 5.4227321e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4816218
Pold_max = 1.4816528
den_err = 5.0715948e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4816188
Pold_max = 1.4816473
den_err = 4.7436152e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4816161
Pold_max = 1.4816422
den_err = 4.4371537e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4816136
Pold_max = 1.4816375
den_err = 4.1507105e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4816114
Pold_max = 1.4816332
den_err = 3.8829095e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4816093
Pold_max = 1.4816293
den_err = 3.6324844e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4816075
Pold_max = 1.4816257
den_err = 3.3982669e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4816058
Pold_max = 1.4816224
den_err = 3.1791772e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4816043
Pold_max = 1.4816194
den_err = 2.9742147e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4816029
Pold_max = 1.4816167
den_err = 2.7824515e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4816016
Pold_max = 1.4816142
den_err = 2.6030249e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4816005
Pold_max = 1.4816119
den_err = 2.4351327e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4815995
Pold_max = 1.4816099
den_err = 2.2780276e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4815985
Pold_max = 1.4816080
den_err = 2.1310128e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4815977
Pold_max = 1.4816063
den_err = 1.9934383e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4815969
Pold_max = 1.4816047
den_err = 1.8646975e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4815962
Pold_max = 1.4816033
den_err = 1.7442234e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4815956
Pold_max = 1.4816020
den_err = 1.6314863e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4815950
Pold_max = 1.4816009
den_err = 1.5259908e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4815945
Pold_max = 1.4815998
den_err = 1.4272737e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4815941
Pold_max = 1.4815989
den_err = 1.3349016e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4815937
Pold_max = 1.4815980
den_err = 1.2484689e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4815933
Pold_max = 1.4815972
den_err = 1.1675960e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4815930
Pold_max = 1.4815965
den_err = 1.0919276e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.4815927
Pold_max = 1.4815959
den_err = 1.0211311e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.4815924
Pold_max = 1.4815953
den_err = 9.5489502e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8950000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.6970000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -516.21555
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -516.48815
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.238
actual force: n=  0 MOL[i].f[n]=  0.00465040276392
all forces: n= 

s=  0 force(s,n)=  (0.00465040276392-0j)
s=  1 force(s,n)=  (-0.00464346876718-0j)
actual force: n=  1 MOL[i].f[n]=  0.0530177752268
all forces: n= 

s=  0 force(s,n)=  (0.0530177752268-0j)
s=  1 force(s,n)=  (0.0617358586639-0j)
actual force: n=  2 MOL[i].f[n]=  0.0935880996024
all forces: n= 

s=  0 force(s,n)=  (0.0935880996024-0j)
s=  1 force(s,n)=  (0.103631250303-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0709090908712
all forces: n= 

s=  0 force(s,n)=  (-0.0709090908712-0j)
s=  1 force(s,n)=  (-0.040999628012-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0463335536987
all forces: n= 

s=  0 force(s,n)=  (-0.0463335536987-0j)
s=  1 force(s,n)=  (-0.0218662072381-0j)
actual force: n=  5 MOL[i].f[n]=  0.024746613999
all forces: n= 

s=  0 force(s,n)=  (0.024746613999-0j)
s=  1 force(s,n)=  (0.0140024536598-0j)
actual force: n=  6 MOL[i].f[n]=  0.1929147917
all forces: n= 

s=  0 force(s,n)=  (0.1929147917-0j)
s=  1 force(s,n)=  (0.152621531702-0j)
actual force: n=  7 MOL[i].f[n]=  0.0111679835071
all forces: n= 

s=  0 force(s,n)=  (0.0111679835071-0j)
s=  1 force(s,n)=  (-0.0138767088592-0j)
actual force: n=  8 MOL[i].f[n]=  -0.150542404368
all forces: n= 

s=  0 force(s,n)=  (-0.150542404368-0j)
s=  1 force(s,n)=  (-0.126795413245-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0395288639917
all forces: n= 

s=  0 force(s,n)=  (-0.0395288639917-0j)
s=  1 force(s,n)=  (-0.0337033770428-0j)
actual force: n=  10 MOL[i].f[n]=  0.028005462079
all forces: n= 

s=  0 force(s,n)=  (0.028005462079-0j)
s=  1 force(s,n)=  (0.0168162750541-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0893640644729
all forces: n= 

s=  0 force(s,n)=  (-0.0893640644729-0j)
s=  1 force(s,n)=  (-0.104245217095-0j)
actual force: n=  12 MOL[i].f[n]=  0.0493060432847
all forces: n= 

s=  0 force(s,n)=  (0.0493060432847-0j)
s=  1 force(s,n)=  (0.0225820099115-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0605598788855
all forces: n= 

s=  0 force(s,n)=  (-0.0605598788855-0j)
s=  1 force(s,n)=  (-0.0685977190408-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0273537712904
all forces: n= 

s=  0 force(s,n)=  (-0.0273537712904-0j)
s=  1 force(s,n)=  (-0.0234532805213-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0581812156866
all forces: n= 

s=  0 force(s,n)=  (-0.0581812156866-0j)
s=  1 force(s,n)=  (-0.0323517092493-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0972520503264
all forces: n= 

s=  0 force(s,n)=  (-0.0972520503264-0j)
s=  1 force(s,n)=  (-0.0980401801832-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0825857787123
all forces: n= 

s=  0 force(s,n)=  (-0.0825857787123-0j)
s=  1 force(s,n)=  (-0.0927263853349-0j)
actual force: n=  18 MOL[i].f[n]=  0.0248260107542
all forces: n= 

s=  0 force(s,n)=  (0.0248260107542-0j)
s=  1 force(s,n)=  (0.0251200931816-0j)
actual force: n=  19 MOL[i].f[n]=  0.0351791697147
all forces: n= 

s=  0 force(s,n)=  (0.0351791697147-0j)
s=  1 force(s,n)=  (0.035571206432-0j)
actual force: n=  20 MOL[i].f[n]=  0.00472764739477
all forces: n= 

s=  0 force(s,n)=  (0.00472764739477-0j)
s=  1 force(s,n)=  (0.0050979158121-0j)
actual force: n=  21 MOL[i].f[n]=  0.000154501208607
all forces: n= 

s=  0 force(s,n)=  (0.000154501208607-0j)
s=  1 force(s,n)=  (-0.000327607820841-0j)
actual force: n=  22 MOL[i].f[n]=  0.0224512303991
all forces: n= 

s=  0 force(s,n)=  (0.0224512303991-0j)
s=  1 force(s,n)=  (0.022442703063-0j)
actual force: n=  23 MOL[i].f[n]=  0.0123080614607
all forces: n= 

s=  0 force(s,n)=  (0.0123080614607-0j)
s=  1 force(s,n)=  (0.0130110923466-0j)
actual force: n=  24 MOL[i].f[n]=  0.0520736516322
all forces: n= 

s=  0 force(s,n)=  (0.0520736516322-0j)
s=  1 force(s,n)=  (0.0502974518076-0j)
actual force: n=  25 MOL[i].f[n]=  0.0197007983315
all forces: n= 

s=  0 force(s,n)=  (0.0197007983315-0j)
s=  1 force(s,n)=  (0.0204093504692-0j)
actual force: n=  26 MOL[i].f[n]=  0.0504566124367
all forces: n= 

s=  0 force(s,n)=  (0.0504566124367-0j)
s=  1 force(s,n)=  (0.0489286037578-0j)
actual force: n=  27 MOL[i].f[n]=  0.00723983555799
all forces: n= 

s=  0 force(s,n)=  (0.00723983555799-0j)
s=  1 force(s,n)=  (0.00639316734174-0j)
actual force: n=  28 MOL[i].f[n]=  0.00538740210358
all forces: n= 

s=  0 force(s,n)=  (0.00538740210358-0j)
s=  1 force(s,n)=  (0.00505961023486-0j)
actual force: n=  29 MOL[i].f[n]=  0.00838499600802
all forces: n= 

s=  0 force(s,n)=  (0.00838499600802-0j)
s=  1 force(s,n)=  (0.00759402462104-0j)
actual force: n=  30 MOL[i].f[n]=  -0.019395414989
all forces: n= 

s=  0 force(s,n)=  (-0.019395414989-0j)
s=  1 force(s,n)=  (-0.0185073226514-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00147925883417
all forces: n= 

s=  0 force(s,n)=  (-0.00147925883417-0j)
s=  1 force(s,n)=  (-0.00217751884104-0j)
actual force: n=  32 MOL[i].f[n]=  0.00441730934901
all forces: n= 

s=  0 force(s,n)=  (0.00441730934901-0j)
s=  1 force(s,n)=  (0.00493398058756-0j)
actual force: n=  33 MOL[i].f[n]=  -0.120983718012
all forces: n= 

s=  0 force(s,n)=  (-0.120983718012-0j)
s=  1 force(s,n)=  (-0.0537087260199-0j)
actual force: n=  34 MOL[i].f[n]=  0.0458451675466
all forces: n= 

s=  0 force(s,n)=  (0.0458451675466-0j)
s=  1 force(s,n)=  (0.0563338703285-0j)
actual force: n=  35 MOL[i].f[n]=  0.200249886591
all forces: n= 

s=  0 force(s,n)=  (0.200249886591-0j)
s=  1 force(s,n)=  (0.233739907918-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0173876208773
all forces: n= 

s=  0 force(s,n)=  (-0.0173876208773-0j)
s=  1 force(s,n)=  (-0.0235514116362-0j)
actual force: n=  37 MOL[i].f[n]=  0.0133887061595
all forces: n= 

s=  0 force(s,n)=  (0.0133887061595-0j)
s=  1 force(s,n)=  (0.0134987058648-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0132574552021
all forces: n= 

s=  0 force(s,n)=  (-0.0132574552021-0j)
s=  1 force(s,n)=  (-0.0101271178086-0j)
actual force: n=  39 MOL[i].f[n]=  0.112315367395
all forces: n= 

s=  0 force(s,n)=  (0.112315367395-0j)
s=  1 force(s,n)=  (-0.0251003936399-0j)
actual force: n=  40 MOL[i].f[n]=  -0.12670362821
all forces: n= 

s=  0 force(s,n)=  (-0.12670362821-0j)
s=  1 force(s,n)=  (-0.127461400126-0j)
actual force: n=  41 MOL[i].f[n]=  -0.142861978193
all forces: n= 

s=  0 force(s,n)=  (-0.142861978193-0j)
s=  1 force(s,n)=  (-0.128442153174-0j)
actual force: n=  42 MOL[i].f[n]=  -0.036587358351
all forces: n= 

s=  0 force(s,n)=  (-0.036587358351-0j)
s=  1 force(s,n)=  (-0.00560236938107-0j)
actual force: n=  43 MOL[i].f[n]=  0.106055489649
all forces: n= 

s=  0 force(s,n)=  (0.106055489649-0j)
s=  1 force(s,n)=  (0.0779216243939-0j)
actual force: n=  44 MOL[i].f[n]=  0.0528217489576
all forces: n= 

s=  0 force(s,n)=  (0.0528217489576-0j)
s=  1 force(s,n)=  (0.0321035522361-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0922374789924
all forces: n= 

s=  0 force(s,n)=  (-0.0922374789924-0j)
s=  1 force(s,n)=  (-0.00896789241437-0j)
actual force: n=  46 MOL[i].f[n]=  0.0527928183973
all forces: n= 

s=  0 force(s,n)=  (0.0527928183973-0j)
s=  1 force(s,n)=  (0.0614172519327-0j)
actual force: n=  47 MOL[i].f[n]=  0.0400925137465
all forces: n= 

s=  0 force(s,n)=  (0.0400925137465-0j)
s=  1 force(s,n)=  (-0.0193486239447-0j)
actual force: n=  48 MOL[i].f[n]=  0.0619688916579
all forces: n= 

s=  0 force(s,n)=  (0.0619688916579-0j)
s=  1 force(s,n)=  (0.0209855672386-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0589784485115
all forces: n= 

s=  0 force(s,n)=  (-0.0589784485115-0j)
s=  1 force(s,n)=  (-0.02827302987-0j)
actual force: n=  50 MOL[i].f[n]=  0.0475755619525
all forces: n= 

s=  0 force(s,n)=  (0.0475755619525-0j)
s=  1 force(s,n)=  (0.0604963090142-0j)
actual force: n=  51 MOL[i].f[n]=  0.0573395851687
all forces: n= 

s=  0 force(s,n)=  (0.0573395851687-0j)
s=  1 force(s,n)=  (0.0378063232873-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0213933949182
all forces: n= 

s=  0 force(s,n)=  (-0.0213933949182-0j)
s=  1 force(s,n)=  (-0.0255237792272-0j)
actual force: n=  53 MOL[i].f[n]=  -0.102220900934
all forces: n= 

s=  0 force(s,n)=  (-0.102220900934-0j)
s=  1 force(s,n)=  (-0.0613968499173-0j)
actual force: n=  54 MOL[i].f[n]=  -0.00577656694452
all forces: n= 

s=  0 force(s,n)=  (-0.00577656694452-0j)
s=  1 force(s,n)=  (0.0200425992791-0j)
actual force: n=  55 MOL[i].f[n]=  0.0426811332033
all forces: n= 

s=  0 force(s,n)=  (0.0426811332033-0j)
s=  1 force(s,n)=  (0.0336645876785-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0412531307912
all forces: n= 

s=  0 force(s,n)=  (-0.0412531307912-0j)
s=  1 force(s,n)=  (-0.0866300036901-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0319310098116
all forces: n= 

s=  0 force(s,n)=  (-0.0319310098116-0j)
s=  1 force(s,n)=  (-0.0273775689663-0j)
actual force: n=  58 MOL[i].f[n]=  0.00368414203422
all forces: n= 

s=  0 force(s,n)=  (0.00368414203422-0j)
s=  1 force(s,n)=  (0.00225004227623-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0699235840428
all forces: n= 

s=  0 force(s,n)=  (-0.0699235840428-0j)
s=  1 force(s,n)=  (-0.0727580339373-0j)
actual force: n=  60 MOL[i].f[n]=  0.0765911608103
all forces: n= 

s=  0 force(s,n)=  (0.0765911608103-0j)
s=  1 force(s,n)=  (0.0861070347975-0j)
actual force: n=  61 MOL[i].f[n]=  0.016596232147
all forces: n= 

s=  0 force(s,n)=  (0.016596232147-0j)
s=  1 force(s,n)=  (-0.00508629253538-0j)
actual force: n=  62 MOL[i].f[n]=  0.117510539093
all forces: n= 

s=  0 force(s,n)=  (0.117510539093-0j)
s=  1 force(s,n)=  (0.111594135098-0j)
actual force: n=  63 MOL[i].f[n]=  0.020339046931
all forces: n= 

s=  0 force(s,n)=  (0.020339046931-0j)
s=  1 force(s,n)=  (0.014592247795-0j)
actual force: n=  64 MOL[i].f[n]=  -0.021909692372
all forces: n= 

s=  0 force(s,n)=  (-0.021909692372-0j)
s=  1 force(s,n)=  (-0.00605168191601-0j)
actual force: n=  65 MOL[i].f[n]=  0.0318480001023
all forces: n= 

s=  0 force(s,n)=  (0.0318480001023-0j)
s=  1 force(s,n)=  (0.0277278544771-0j)
actual force: n=  66 MOL[i].f[n]=  -0.104689688827
all forces: n= 

s=  0 force(s,n)=  (-0.104689688827-0j)
s=  1 force(s,n)=  (-0.102166781818-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0308330911526
all forces: n= 

s=  0 force(s,n)=  (-0.0308330911526-0j)
s=  1 force(s,n)=  (-0.0140555397483-0j)
actual force: n=  68 MOL[i].f[n]=  0.0844794284434
all forces: n= 

s=  0 force(s,n)=  (0.0844794284434-0j)
s=  1 force(s,n)=  (0.11754344867-0j)
actual force: n=  69 MOL[i].f[n]=  -0.082041526586
all forces: n= 

s=  0 force(s,n)=  (-0.082041526586-0j)
s=  1 force(s,n)=  (-0.080063318143-0j)
actual force: n=  70 MOL[i].f[n]=  0.00948481509219
all forces: n= 

s=  0 force(s,n)=  (0.00948481509219-0j)
s=  1 force(s,n)=  (0.00206358265785-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0186639101713
all forces: n= 

s=  0 force(s,n)=  (-0.0186639101713-0j)
s=  1 force(s,n)=  (-0.0206515213285-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0128192007356
all forces: n= 

s=  0 force(s,n)=  (-0.0128192007356-0j)
s=  1 force(s,n)=  (-0.013715253494-0j)
actual force: n=  73 MOL[i].f[n]=  0.0115393174789
all forces: n= 

s=  0 force(s,n)=  (0.0115393174789-0j)
s=  1 force(s,n)=  (0.0105334029317-0j)
actual force: n=  74 MOL[i].f[n]=  0.00710359450732
all forces: n= 

s=  0 force(s,n)=  (0.00710359450732-0j)
s=  1 force(s,n)=  (0.00766463721674-0j)
actual force: n=  75 MOL[i].f[n]=  0.032749465812
all forces: n= 

s=  0 force(s,n)=  (0.032749465812-0j)
s=  1 force(s,n)=  (0.0342388027143-0j)
actual force: n=  76 MOL[i].f[n]=  -0.0115346461607
all forces: n= 

s=  0 force(s,n)=  (-0.0115346461607-0j)
s=  1 force(s,n)=  (-0.00870801439565-0j)
actual force: n=  77 MOL[i].f[n]=  -0.042283635465
all forces: n= 

s=  0 force(s,n)=  (-0.042283635465-0j)
s=  1 force(s,n)=  (-0.041494565721-0j)
half  4.51175138982 -11.826343424 -0.0709090908712 -113.529317742
end  4.51175138982 -12.5354343327 -0.0709090908712 0.179434311531
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.51175138982 -12.5354343327 -0.0709090908712
n= 0 D(0,1,n)=  -2.81188483828
n= 1 D(0,1,n)=  5.44439101064
n= 2 D(0,1,n)=  4.52920465671
n= 3 D(0,1,n)=  0.928173946923
n= 4 D(0,1,n)=  0.365402890936
n= 5 D(0,1,n)=  0.660080558979
n= 6 D(0,1,n)=  0.705795687591
n= 7 D(0,1,n)=  0.829770658176
n= 8 D(0,1,n)=  4.62076630761
n= 9 D(0,1,n)=  -0.753409123891
n= 10 D(0,1,n)=  2.93789333553
n= 11 D(0,1,n)=  0.591239459171
n= 12 D(0,1,n)=  -1.38787097776
n= 13 D(0,1,n)=  -1.49627499864
n= 14 D(0,1,n)=  5.73442032843
n= 15 D(0,1,n)=  -0.220221766545
n= 16 D(0,1,n)=  -4.31021143467
n= 17 D(0,1,n)=  -6.26531757888
n= 18 D(0,1,n)=  1.11480041432
n= 19 D(0,1,n)=  1.2504781558
n= 20 D(0,1,n)=  0.674497875065
n= 21 D(0,1,n)=  0.0513154575972
n= 22 D(0,1,n)=  0.285701872613
n= 23 D(0,1,n)=  0.0435944442737
n= 24 D(0,1,n)=  -0.943087933067
n= 25 D(0,1,n)=  -0.804016462436
n= 26 D(0,1,n)=  -0.945959612678
n= 27 D(0,1,n)=  -0.417913717713
n= 28 D(0,1,n)=  -0.806172293411
n= 29 D(0,1,n)=  -0.0619137741999
n= 30 D(0,1,n)=  2.10974267477
n= 31 D(0,1,n)=  -0.725034530538
n= 32 D(0,1,n)=  -3.78739077576
n= 33 D(0,1,n)=  0.515575684816
n= 34 D(0,1,n)=  -4.1454734556
n= 35 D(0,1,n)=  -3.90364049362
n= 36 D(0,1,n)=  -0.79845625492
n= 37 D(0,1,n)=  -0.157126423205
n= 38 D(0,1,n)=  0.603728643254
n= 39 D(0,1,n)=  -2.56460231981
n= 40 D(0,1,n)=  -0.587633436053
n= 41 D(0,1,n)=  -3.17629297325
n= 42 D(0,1,n)=  0.324760334961
n= 43 D(0,1,n)=  0.0726658762822
n= 44 D(0,1,n)=  0.0886397794186
n= 45 D(0,1,n)=  0.472765670106
n= 46 D(0,1,n)=  2.15145832174
n= 47 D(0,1,n)=  3.06953153383
n= 48 D(0,1,n)=  0.970019359636
n= 49 D(0,1,n)=  -4.0689422604
n= 50 D(0,1,n)=  7.59961392011
n= 51 D(0,1,n)=  2.31890392928
n= 52 D(0,1,n)=  1.58167911953
n= 53 D(0,1,n)=  -1.1353095916
n= 54 D(0,1,n)=  -4.09117184114
n= 55 D(0,1,n)=  -4.00738451081
n= 56 D(0,1,n)=  -9.98718874042
n= 57 D(0,1,n)=  -0.42287786329
n= 58 D(0,1,n)=  6.34197738621
n= 59 D(0,1,n)=  -4.34537395746
n= 60 D(0,1,n)=  -2.11279886966
n= 61 D(0,1,n)=  -0.911453916535
n= 62 D(0,1,n)=  2.52152652743
n= 63 D(0,1,n)=  -0.10002159668
n= 64 D(0,1,n)=  -0.53039825895
n= 65 D(0,1,n)=  -0.378310552828
n= 66 D(0,1,n)=  2.88006043645
n= 67 D(0,1,n)=  0.448322830293
n= 68 D(0,1,n)=  0.219083189935
n= 69 D(0,1,n)=  4.27735060486
n= 70 D(0,1,n)=  0.88522145051
n= 71 D(0,1,n)=  3.43244373314
n= 72 D(0,1,n)=  -0.0629796228859
n= 73 D(0,1,n)=  0.0358000183039
n= 74 D(0,1,n)=  -0.112013861737
n= 75 D(0,1,n)=  0.0180325243368
n= 76 D(0,1,n)=  -0.0806409453304
n= 77 D(0,1,n)=  -0.289659044938
v=  [0.00038428282231446549, 0.00016147652392344632, 0.00029488040778944367, -0.00060492903527974975, 0.00080814926466959503, -0.00051056179164802532, 0.00048417551577737984, -0.00032860174864291457, -3.3159089822830616e-05, 7.7951347371572099e-05, -0.00062542364117243671, 7.5373663566766383e-06, -4.1510430596745022e-05, -0.00012405329879290334, 0.00040418232303146367, -0.00049470803787864364, -3.353043641009062e-05, -0.00089527667841931234, 0.00042678541930107905, -0.0027498419580161042, -0.0007575249522900569, -0.00027381508728976288, -0.00074369711235928678, -0.0019973219979890927, 0.0022410723539990798, 0.0010737839296522935, -0.001355671795339996, 0.0034291212767384115, -0.00016852628450261719, 0.0010704132115182967, -0.0018453429570474277, -0.00019764109151328485, 0.0018299271974970806, -0.0005150057542098194, -0.0001388479429693567, 0.00038148070230497157, 0.0027701938269718489, 0.0007878588528059681, -0.0010872084862087296, -0.00019958509153427862, -0.00023343868666370591, 0.00037251998080753889, 0.00019505272436004919, 0.0015537701731961036, 0.0033316978509786948, -0.00025124657664365855, 0.00090674118242702495, 0.0001631397575027779, 0.00062271977066321671, -0.0004596992185346538, 0.00018029675171345628, -0.0003084393701080992, -0.00013546787814607095, 1.0460130498856541e-05, 0.00038626959736654247, 5.9520070086341515e-05, -0.0001665520933740901, -0.0027809491330557691, 0.0034223761430619056, -0.00034368207750761523, -0.0002627045104121012, -7.8388875396462454e-05, -0.00050103407646228401, -4.9133479100576728e-05, -0.0042550343179375283, 0.00081618316780553482, 0.00075511394984824614, 0.00026475866789375124, 0.00020425296389280892, 9.8376353595776528e-05, 0.0021927404344253372, 0.00022076024228687767, -0.0018162076467306621, 0.00040643000087432437, 0.00013519154898900619, -0.0013660433193280602, -0.0010997349145181775, -0.0023091761458100871]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999771
Pold_max = 1.9995807
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999992
Pold_max = 1.9995807
den_err = 1.9986980
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999916
Pold_max = 1.9999771
den_err = 1.9999141
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999996
Pold_max = 1.9999992
den_err = 1.9999311
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999915
Pold_max = 1.9999916
den_err = 1.9999736
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999996
den_err = 1.9999946
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999911
Pold_max = 1.9999915
den_err = 1.9999946
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999886
Pold_max = 1.9999997
den_err = 0.39999851
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998893
Pold_max = 1.6010535
den_err = 0.31999308
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9143822
Pold_max = 1.5020799
den_err = 0.25597678
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5421400
Pold_max = 1.3830079
den_err = 0.18723578
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5214235
Pold_max = 1.3393351
den_err = 0.13494455
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5120943
Pold_max = 1.3312339
den_err = 0.11017578
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5059273
Pold_max = 1.3587497
den_err = 0.089338267
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5017451
Pold_max = 1.3857459
den_err = 0.072187424
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.4988658
Pold_max = 1.4097822
den_err = 0.058215081
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.4968638
Pold_max = 1.4281748
den_err = 0.046893807
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.4954623
Pold_max = 1.4423130
den_err = 0.037748871
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.4944762
Pold_max = 1.4532231
den_err = 0.030375498
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.4937797
Pold_max = 1.4616710
den_err = 0.024437228
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.4932858
Pold_max = 1.4682320
den_err = 0.019658112
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.4929342
Pold_max = 1.4733416
den_err = 0.015813554
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.4926825
Pold_max = 1.4773304
den_err = 0.012721591
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.4925011
Pold_max = 1.4804512
den_err = 0.010235228
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.4923688
Pold_max = 1.4828974
den_err = 0.0082359384
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.4922710
Pold_max = 1.4848182
den_err = 0.0066282708
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.4921971
Pold_max = 1.4863283
den_err = 0.0053354209
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.4921399
Pold_max = 1.4875168
den_err = 0.0042956234
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.4920943
Pold_max = 1.4884529
den_err = 0.0034721970
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.4920566
Pold_max = 1.4891903
den_err = 0.0029486962
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.4920245
Pold_max = 1.4897711
den_err = 0.0025635420
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.4919962
Pold_max = 1.4902282
den_err = 0.0022305293
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.4919707
Pold_max = 1.4905875
den_err = 0.0019429648
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.4919473
Pold_max = 1.4908692
den_err = 0.0016947900
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.4919253
Pold_max = 1.4910895
den_err = 0.0014806146
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.4919046
Pold_max = 1.4912611
den_err = 0.0012957013
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.4918849
Pold_max = 1.4913939
den_err = 0.0011359240
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.4918662
Pold_max = 1.4914960
den_err = 0.00099771312
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.4918483
Pold_max = 1.4915738
den_err = 0.00087799579
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.4918314
Pold_max = 1.4916323
den_err = 0.00077413623
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.4918152
Pold_max = 1.4916755
den_err = 0.00068387959
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.4917999
Pold_max = 1.4917067
den_err = 0.00060530029
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.4917855
Pold_max = 1.4917284
den_err = 0.00053675580
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.4917718
Pold_max = 1.4917427
den_err = 0.00047684578
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.4917590
Pold_max = 1.4917513
den_err = 0.00042437647
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.4917470
Pold_max = 1.4917554
den_err = 0.00037832987
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.4917358
Pold_max = 1.4917561
den_err = 0.00033783734
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.4917253
Pold_max = 1.4917543
den_err = 0.00030215694
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.4917155
Pold_max = 1.4917506
den_err = 0.00027065420
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.4917065
Pold_max = 1.4917455
den_err = 0.00024278579
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.4916981
Pold_max = 1.4917395
den_err = 0.00021808570
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.4916904
Pold_max = 1.4917329
den_err = 0.00019615351
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.4916833
Pold_max = 1.4917260
den_err = 0.00017664454
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.4916767
Pold_max = 1.4917188
den_err = 0.00015926150
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.4916707
Pold_max = 1.4917117
den_err = 0.00014374745
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.4916651
Pold_max = 1.4917047
den_err = 0.00012987983
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.4916601
Pold_max = 1.4916979
den_err = 0.00011746550
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.4916554
Pold_max = 1.4916914
den_err = 0.00010633643
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.4916512
Pold_max = 1.4916851
den_err = 9.6346171e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.4916473
Pold_max = 1.4916792
den_err = 8.7366767e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.4916438
Pold_max = 1.4916736
den_err = 7.9286199e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.4916406
Pold_max = 1.4916683
den_err = 7.2006193e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.4916377
Pold_max = 1.4916634
den_err = 6.5440353e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.4916351
Pold_max = 1.4916589
den_err = 5.9512574e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.4916327
Pold_max = 1.4916546
den_err = 5.4155683e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.4916306
Pold_max = 1.4916507
den_err = 4.9310284e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.4916286
Pold_max = 1.4916471
den_err = 4.4923755e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.4916269
Pold_max = 1.4916438
den_err = 4.1918956e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.4916253
Pold_max = 1.4916408
den_err = 3.9166432e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.4916239
Pold_max = 1.4916380
den_err = 3.6596825e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.4916226
Pold_max = 1.4916355
den_err = 3.4197305e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.4916214
Pold_max = 1.4916331
den_err = 3.1956092e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.4916204
Pold_max = 1.4916310
den_err = 2.9862341e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.4916194
Pold_max = 1.4916291
den_err = 2.7906045e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.4916186
Pold_max = 1.4916274
den_err = 2.6077950e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.4916179
Pold_max = 1.4916258
den_err = 2.4369487e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.4916172
Pold_max = 1.4916243
den_err = 2.2772704e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.4916166
Pold_max = 1.4916230
den_err = 2.1280215e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.4916161
Pold_max = 1.4916219
den_err = 1.9885151e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.4916156
Pold_max = 1.4916208
den_err = 1.8581117e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.4916152
Pold_max = 1.4916199
den_err = 1.7362153e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.4916148
Pold_max = 1.4916190
den_err = 1.6222704e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.4916145
Pold_max = 1.4916183
den_err = 1.5162678e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.4916142
Pold_max = 1.4916176
den_err = 1.4174477e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.4916139
Pold_max = 1.4916169
den_err = 1.3249498e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.4916137
Pold_max = 1.4916164
den_err = 1.2383855e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.4916135
Pold_max = 1.4916159
den_err = 1.1573876e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.4916133
Pold_max = 1.4916155
den_err = 1.0816099e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.4916132
Pold_max = 1.4916151
den_err = 1.0107258e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.4916131
Pold_max = 1.4916147
den_err = 9.4442812e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Ground state calculations, time = 6.8170000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7130000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -516.58600
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -516.87606
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.16
actual force: n=  0 MOL[i].f[n]=  -0.0199246887491
all forces: n= 

s=  0 force(s,n)=  (-0.0199246887491-0j)
s=  1 force(s,n)=  (-0.033404759309-0j)
actual force: n=  1 MOL[i].f[n]=  0.0181202779834
all forces: n= 

s=  0 force(s,n)=  (0.0181202779834-0j)
s=  1 force(s,n)=  (0.0346416173364-0j)
actual force: n=  2 MOL[i].f[n]=  0.0805443521117
all forces: n= 

s=  0 force(s,n)=  (0.0805443521117-0j)
s=  1 force(s,n)=  (0.100000522248-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0676990067209
all forces: n= 

s=  0 force(s,n)=  (-0.0676990067209-0j)
s=  1 force(s,n)=  (-0.0276150199406-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0733846175477
all forces: n= 

s=  0 force(s,n)=  (-0.0733846175477-0j)
s=  1 force(s,n)=  (-0.0421413598314-0j)
actual force: n=  5 MOL[i].f[n]=  0.00332148480782
all forces: n= 

s=  0 force(s,n)=  (0.00332148480782-0j)
s=  1 force(s,n)=  (-0.0132389546506-0j)
actual force: n=  6 MOL[i].f[n]=  0.165845300724
all forces: n= 

s=  0 force(s,n)=  (0.165845300724-0j)
s=  1 force(s,n)=  (0.118109740855-0j)
actual force: n=  7 MOL[i].f[n]=  0.00843925890551
all forces: n= 

s=  0 force(s,n)=  (0.00843925890551-0j)
s=  1 force(s,n)=  (-0.0153836252037-0j)
actual force: n=  8 MOL[i].f[n]=  -0.136427440769
all forces: n= 

s=  0 force(s,n)=  (-0.136427440769-0j)
s=  1 force(s,n)=  (-0.101345424316-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0233643587657
all forces: n= 

s=  0 force(s,n)=  (-0.0233643587657-0j)
s=  1 force(s,n)=  (-0.0142993732834-0j)
actual force: n=  10 MOL[i].f[n]=  0.0446972424551
all forces: n= 

s=  0 force(s,n)=  (0.0446972424551-0j)
s=  1 force(s,n)=  (0.0236797443889-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0744097964235
all forces: n= 

s=  0 force(s,n)=  (-0.0744097964235-0j)
s=  1 force(s,n)=  (-0.0972498331251-0j)
actual force: n=  12 MOL[i].f[n]=  0.0598420167218
all forces: n= 

s=  0 force(s,n)=  (0.0598420167218-0j)
s=  1 force(s,n)=  (0.0264104021675-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0522868352567
all forces: n= 

s=  0 force(s,n)=  (-0.0522868352567-0j)
s=  1 force(s,n)=  (-0.0615450433717-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0251565687906
all forces: n= 

s=  0 force(s,n)=  (-0.0251565687906-0j)
s=  1 force(s,n)=  (-0.0182279407075-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0818910311293
all forces: n= 

s=  0 force(s,n)=  (-0.0818910311293-0j)
s=  1 force(s,n)=  (-0.0511014925175-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0705536700442
all forces: n= 

s=  0 force(s,n)=  (-0.0705536700442-0j)
s=  1 force(s,n)=  (-0.077059120267-0j)
actual force: n=  17 MOL[i].f[n]=  -0.035276995981
all forces: n= 

s=  0 force(s,n)=  (-0.035276995981-0j)
s=  1 force(s,n)=  (-0.0527340926519-0j)
actual force: n=  18 MOL[i].f[n]=  0.0459127151857
all forces: n= 

s=  0 force(s,n)=  (0.0459127151857-0j)
s=  1 force(s,n)=  (0.0462370375273-0j)
actual force: n=  19 MOL[i].f[n]=  0.0537799581348
all forces: n= 

s=  0 force(s,n)=  (0.0537799581348-0j)
s=  1 force(s,n)=  (0.0543042986194-0j)
actual force: n=  20 MOL[i].f[n]=  0.00353285197347
all forces: n= 

s=  0 force(s,n)=  (0.00353285197347-0j)
s=  1 force(s,n)=  (0.00383123548599-0j)
actual force: n=  21 MOL[i].f[n]=  0.00324776205632
all forces: n= 

s=  0 force(s,n)=  (0.00324776205632-0j)
s=  1 force(s,n)=  (0.00265655116558-0j)
actual force: n=  22 MOL[i].f[n]=  0.0483107756045
all forces: n= 

s=  0 force(s,n)=  (0.0483107756045-0j)
s=  1 force(s,n)=  (0.0485437945894-0j)
actual force: n=  23 MOL[i].f[n]=  0.0353947569101
all forces: n= 

s=  0 force(s,n)=  (0.0353947569101-0j)
s=  1 force(s,n)=  (0.0360162426444-0j)
actual force: n=  24 MOL[i].f[n]=  0.0288481417566
all forces: n= 

s=  0 force(s,n)=  (0.0288481417566-0j)
s=  1 force(s,n)=  (0.0257435956829-0j)
actual force: n=  25 MOL[i].f[n]=  0.00568886018992
all forces: n= 

s=  0 force(s,n)=  (0.00568886018992-0j)
s=  1 force(s,n)=  (0.00709961408715-0j)
actual force: n=  26 MOL[i].f[n]=  0.0461444451942
all forces: n= 

s=  0 force(s,n)=  (0.0461444451942-0j)
s=  1 force(s,n)=  (0.0432584142742-0j)
actual force: n=  27 MOL[i].f[n]=  -0.000582659754082
all forces: n= 

s=  0 force(s,n)=  (-0.000582659754082-0j)
s=  1 force(s,n)=  (-0.00173895192339-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00558056819598
all forces: n= 

s=  0 force(s,n)=  (-0.00558056819598-0j)
s=  1 force(s,n)=  (-0.00600996649763-0j)
actual force: n=  29 MOL[i].f[n]=  -0.00364116084236
all forces: n= 

s=  0 force(s,n)=  (-0.00364116084236-0j)
s=  1 force(s,n)=  (-0.0047776250513-0j)
actual force: n=  30 MOL[i].f[n]=  0.00958619430419
all forces: n= 

s=  0 force(s,n)=  (0.00958619430419-0j)
s=  1 force(s,n)=  (0.0107783480452-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00845602511664
all forces: n= 

s=  0 force(s,n)=  (-0.00845602511664-0j)
s=  1 force(s,n)=  (-0.00947950022875-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0253360173636
all forces: n= 

s=  0 force(s,n)=  (-0.0253360173636-0j)
s=  1 force(s,n)=  (-0.0244837849648-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0929664489529
all forces: n= 

s=  0 force(s,n)=  (-0.0929664489529-0j)
s=  1 force(s,n)=  (-0.0230970608701-0j)
actual force: n=  34 MOL[i].f[n]=  0.0469727252507
all forces: n= 

s=  0 force(s,n)=  (0.0469727252507-0j)
s=  1 force(s,n)=  (0.0569389703969-0j)
actual force: n=  35 MOL[i].f[n]=  0.181915256108
all forces: n= 

s=  0 force(s,n)=  (0.181915256108-0j)
s=  1 force(s,n)=  (0.211799197853-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0190272545604
all forces: n= 

s=  0 force(s,n)=  (-0.0190272545604-0j)
s=  1 force(s,n)=  (-0.0255688127989-0j)
actual force: n=  37 MOL[i].f[n]=  0.0101967066478
all forces: n= 

s=  0 force(s,n)=  (0.0101967066478-0j)
s=  1 force(s,n)=  (0.0115644353111-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0119063297303
all forces: n= 

s=  0 force(s,n)=  (-0.0119063297303-0j)
s=  1 force(s,n)=  (-0.0076833959232-0j)
actual force: n=  39 MOL[i].f[n]=  0.107524554863
all forces: n= 

s=  0 force(s,n)=  (0.107524554863-0j)
s=  1 force(s,n)=  (-0.0248804483158-0j)
actual force: n=  40 MOL[i].f[n]=  -0.107312913342
all forces: n= 

s=  0 force(s,n)=  (-0.107312913342-0j)
s=  1 force(s,n)=  (-0.117088457026-0j)
actual force: n=  41 MOL[i].f[n]=  -0.142758163037
all forces: n= 

s=  0 force(s,n)=  (-0.142758163037-0j)
s=  1 force(s,n)=  (-0.138464135135-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0303989353486
all forces: n= 

s=  0 force(s,n)=  (-0.0303989353486-0j)
s=  1 force(s,n)=  (-0.00344930910424-0j)
actual force: n=  43 MOL[i].f[n]=  0.0890079027453
all forces: n= 

s=  0 force(s,n)=  (0.0890079027453-0j)
s=  1 force(s,n)=  (0.071532374843-0j)
actual force: n=  44 MOL[i].f[n]=  0.0437921031147
all forces: n= 

s=  0 force(s,n)=  (0.0437921031147-0j)
s=  1 force(s,n)=  (0.0292051873066-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0745101381718
all forces: n= 

s=  0 force(s,n)=  (-0.0745101381718-0j)
s=  1 force(s,n)=  (-0.00116774593936-0j)
actual force: n=  46 MOL[i].f[n]=  0.0449057522997
all forces: n= 

s=  0 force(s,n)=  (0.0449057522997-0j)
s=  1 force(s,n)=  (0.0566249344779-0j)
actual force: n=  47 MOL[i].f[n]=  0.0412561342686
all forces: n= 

s=  0 force(s,n)=  (0.0412561342686-0j)
s=  1 force(s,n)=  (-0.00708400871097-0j)
actual force: n=  48 MOL[i].f[n]=  0.0298380921634
all forces: n= 

s=  0 force(s,n)=  (0.0298380921634-0j)
s=  1 force(s,n)=  (-0.000566173393579-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0404317922594
all forces: n= 

s=  0 force(s,n)=  (-0.0404317922594-0j)
s=  1 force(s,n)=  (-0.013427850391-0j)
actual force: n=  50 MOL[i].f[n]=  0.00819218795402
all forces: n= 

s=  0 force(s,n)=  (0.00819218795402-0j)
s=  1 force(s,n)=  (0.0189490399111-0j)
actual force: n=  51 MOL[i].f[n]=  0.0586081692733
all forces: n= 

s=  0 force(s,n)=  (0.0586081692733-0j)
s=  1 force(s,n)=  (0.0407259760638-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0247178743679
all forces: n= 

s=  0 force(s,n)=  (-0.0247178743679-0j)
s=  1 force(s,n)=  (-0.0298928487613-0j)
actual force: n=  53 MOL[i].f[n]=  -0.103708692668
all forces: n= 

s=  0 force(s,n)=  (-0.103708692668-0j)
s=  1 force(s,n)=  (-0.0699311989612-0j)
actual force: n=  54 MOL[i].f[n]=  -0.00882346736935
all forces: n= 

s=  0 force(s,n)=  (-0.00882346736935-0j)
s=  1 force(s,n)=  (0.014222086841-0j)
actual force: n=  55 MOL[i].f[n]=  0.0436496926876
all forces: n= 

s=  0 force(s,n)=  (0.0436496926876-0j)
s=  1 force(s,n)=  (0.0355121333625-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0316910600739
all forces: n= 

s=  0 force(s,n)=  (-0.0316910600739-0j)
s=  1 force(s,n)=  (-0.0705016905185-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0210777006903
all forces: n= 

s=  0 force(s,n)=  (-0.0210777006903-0j)
s=  1 force(s,n)=  (-0.0170604915448-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00559172477499
all forces: n= 

s=  0 force(s,n)=  (-0.00559172477499-0j)
s=  1 force(s,n)=  (-0.00727489531523-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0368091000262
all forces: n= 

s=  0 force(s,n)=  (-0.0368091000262-0j)
s=  1 force(s,n)=  (-0.0397472922778-0j)
actual force: n=  60 MOL[i].f[n]=  0.0919018528244
all forces: n= 

s=  0 force(s,n)=  (0.0919018528244-0j)
s=  1 force(s,n)=  (0.0956811691109-0j)
actual force: n=  61 MOL[i].f[n]=  0.0114220990479
all forces: n= 

s=  0 force(s,n)=  (0.0114220990479-0j)
s=  1 force(s,n)=  (-0.00863823785066-0j)
actual force: n=  62 MOL[i].f[n]=  0.132006079002
all forces: n= 

s=  0 force(s,n)=  (0.132006079002-0j)
s=  1 force(s,n)=  (0.127547026557-0j)
actual force: n=  63 MOL[i].f[n]=  0.0301028240692
all forces: n= 

s=  0 force(s,n)=  (0.0301028240692-0j)
s=  1 force(s,n)=  (0.0251921438289-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0173375739077
all forces: n= 

s=  0 force(s,n)=  (-0.0173375739077-0j)
s=  1 force(s,n)=  (-0.00232414891267-0j)
actual force: n=  65 MOL[i].f[n]=  0.0325898589716
all forces: n= 

s=  0 force(s,n)=  (0.0325898589716-0j)
s=  1 force(s,n)=  (0.028777622138-0j)
actual force: n=  66 MOL[i].f[n]=  -0.1364914989
all forces: n= 

s=  0 force(s,n)=  (-0.1364914989-0j)
s=  1 force(s,n)=  (-0.129458196582-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0291049058308
all forces: n= 

s=  0 force(s,n)=  (-0.0291049058308-0j)
s=  1 force(s,n)=  (-0.014874871382-0j)
actual force: n=  68 MOL[i].f[n]=  0.0624963094271
all forces: n= 

s=  0 force(s,n)=  (0.0624963094271-0j)
s=  1 force(s,n)=  (0.0908500701765-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0775014817214
all forces: n= 

s=  0 force(s,n)=  (-0.0775014817214-0j)
s=  1 force(s,n)=  (-0.0757670489902-0j)
actual force: n=  70 MOL[i].f[n]=  0.00891024097343
all forces: n= 

s=  0 force(s,n)=  (0.00891024097343-0j)
s=  1 force(s,n)=  (0.00211820598006-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0171411203189
all forces: n= 

s=  0 force(s,n)=  (-0.0171411203189-0j)
s=  1 force(s,n)=  (-0.0190909931284-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00954438987951
all forces: n= 

s=  0 force(s,n)=  (-0.00954438987951-0j)
s=  1 force(s,n)=  (-0.0105445946882-0j)
actual force: n=  73 MOL[i].f[n]=  0.00983463173602
all forces: n= 

s=  0 force(s,n)=  (0.00983463173602-0j)
s=  1 force(s,n)=  (0.00890968288966-0j)
actual force: n=  74 MOL[i].f[n]=  0.00768855463973
all forces: n= 

s=  0 force(s,n)=  (0.00768855463973-0j)
s=  1 force(s,n)=  (0.00820201715974-0j)
actual force: n=  75 MOL[i].f[n]=  0.0325454367712
all forces: n= 

s=  0 force(s,n)=  (0.0325454367712-0j)
s=  1 force(s,n)=  (0.0339624279123-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00917762401753
all forces: n= 

s=  0 force(s,n)=  (-0.00917762401753-0j)
s=  1 force(s,n)=  (-0.00632988124379-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0346119284584
all forces: n= 

s=  0 force(s,n)=  (-0.0346119284584-0j)
s=  1 force(s,n)=  (-0.0338762056331-0j)
half  4.49965280912 -13.2445252414 -0.0676990067209 -113.541654764
end  4.49965280912 -13.9215153086 -0.0676990067209 0.191341092635
Hopping probability matrix = 

     0.77727104     0.22272896
    0.010583523     0.98941648
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.49965280912 -13.9215153086 -0.0676990067209
n= 0 D(0,1,n)=  -1.9398590831
n= 1 D(0,1,n)=  -3.68976427055
n= 2 D(0,1,n)=  4.32318159758
n= 3 D(0,1,n)=  0.159804952577
n= 4 D(0,1,n)=  1.14216695317
n= 5 D(0,1,n)=  1.06920649085
n= 6 D(0,1,n)=  3.58727784465
n= 7 D(0,1,n)=  1.93985077017
n= 8 D(0,1,n)=  -0.335669876809
n= 9 D(0,1,n)=  1.56668760834
n= 10 D(0,1,n)=  0.293392509851
n= 11 D(0,1,n)=  -3.72050394469
n= 12 D(0,1,n)=  -1.33526722172
n= 13 D(0,1,n)=  -0.913803452434
n= 14 D(0,1,n)=  5.66279168599
n= 15 D(0,1,n)=  -0.293720173792
n= 16 D(0,1,n)=  2.86126855817
n= 17 D(0,1,n)=  -6.10524574878
n= 18 D(0,1,n)=  0.53038452718
n= 19 D(0,1,n)=  1.27610762173
n= 20 D(0,1,n)=  0.0109790782472
n= 21 D(0,1,n)=  0.0681029722986
n= 22 D(0,1,n)=  0.2052235437
n= 23 D(0,1,n)=  -0.0727882762761
n= 24 D(0,1,n)=  -0.750878784987
n= 25 D(0,1,n)=  -1.01676580079
n= 26 D(0,1,n)=  -1.12154110157
n= 27 D(0,1,n)=  -0.438013475429
n= 28 D(0,1,n)=  -0.729939604405
n= 29 D(0,1,n)=  0.0200636939233
n= 30 D(0,1,n)=  1.71502016743
n= 31 D(0,1,n)=  -0.512241105411
n= 32 D(0,1,n)=  -3.55980603087
n= 33 D(0,1,n)=  -2.90740787673
n= 34 D(0,1,n)=  1.6258347746
n= 35 D(0,1,n)=  0.240004012612
n= 36 D(0,1,n)=  0.609657568526
n= 37 D(0,1,n)=  -1.24115161543
n= 38 D(0,1,n)=  -1.48960716638
n= 39 D(0,1,n)=  3.13808157939
n= 40 D(0,1,n)=  0.676237132011
n= 41 D(0,1,n)=  4.84749041884
n= 42 D(0,1,n)=  0.404924113859
n= 43 D(0,1,n)=  0.0824600609138
n= 44 D(0,1,n)=  0.288346068184
n= 45 D(0,1,n)=  -3.88085522134
n= 46 D(0,1,n)=  -0.612313447302
n= 47 D(0,1,n)=  -0.388343496681
n= 48 D(0,1,n)=  -3.68555059035
n= 49 D(0,1,n)=  -4.71460550756
n= 50 D(0,1,n)=  0.440611210081
n= 51 D(0,1,n)=  2.74217699965
n= 52 D(0,1,n)=  -0.930128760095
n= 53 D(0,1,n)=  0.960413347577
n= 54 D(0,1,n)=  2.43435808704
n= 55 D(0,1,n)=  -0.962287478817
n= 56 D(0,1,n)=  -5.58893500659
n= 57 D(0,1,n)=  -2.06286721817
n= 58 D(0,1,n)=  3.98504540257
n= 59 D(0,1,n)=  2.37441026479
n= 60 D(0,1,n)=  -2.05131775001
n= 61 D(0,1,n)=  1.67102481669
n= 62 D(0,1,n)=  -1.54699528705
n= 63 D(0,1,n)=  -0.347625937137
n= 64 D(0,1,n)=  -0.42057768414
n= 65 D(0,1,n)=  0.756056933545
n= 66 D(0,1,n)=  -1.3316943198
n= 67 D(0,1,n)=  -0.830638320631
n= 68 D(0,1,n)=  0.489431117046
n= 69 D(0,1,n)=  3.95066791869
n= 70 D(0,1,n)=  0.797295774847
n= 71 D(0,1,n)=  2.29374833591
n= 72 D(0,1,n)=  0.119617765028
n= 73 D(0,1,n)=  -0.0600309804171
n= 74 D(0,1,n)=  0.15760021518
n= 75 D(0,1,n)=  -0.00170445208673
n= 76 D(0,1,n)=  0.0783401095604
n= 77 D(0,1,n)=  -0.00489853464742
v=  [0.00036608206007722038, 0.0001780289968580144, 0.00036845589099032184, -0.00066677057973466448, 0.00074111404054748135, -0.0005075276887808181, 0.00063567152781821609, -0.00032089267239423228, -0.00015778253781465249, 5.6608522694304388e-05, -0.00058459369934333921, -6.0434335981237052e-05, 1.3153927369842115e-05, -0.00017181616568792934, 0.00038120235415818263, -0.00056951368255990812, -9.7979652636873599e-05, -0.00092750143356513503, 0.00092654825072220246, -0.002164443685609981, -0.00071906963336339582, -0.00023846299028382683, -0.00021783124041868706, -0.001612047812846102, 0.0025550862158934735, 0.0011357075354459394, -0.00085338656800416912, 0.0034227789881746025, -0.00022927112503931066, 0.001030778943649767, -0.0017409966209911976, -0.00028968546392234875, 0.0015541430334945158, -0.00058782738181173476, -0.00010205369790372374, 0.00052397689512078197, 0.0025630809482231347, 0.00089885065463859526, -0.0012168096442713564, -0.00011535994170345661, -0.00031749805539624552, 0.00026069596361720054, -0.00013584162463648082, 0.0025226268682314147, 0.0038083776848324606, -0.00031930993894804712, 0.00094776159338478584, 0.00020082632315547732, 0.00064997620753502565, -0.00049663276600471647, 0.00018778013411565082, -0.00025490210448062082, -0.00015804710937255046, -8.4275465171467658e-05, 0.00037820955518870676, 9.9393098385187152e-05, -0.00019550117542584504, -0.0030103812486302478, 0.0033615098624514531, -0.0007443514776245614, -0.00017875420165265019, -6.7955040688244138e-05, -0.00038044944459926397, 0.00027853767974417716, -0.0044437549150760187, 0.0011709258600945418, 0.00063043198617171393, 0.00023817198051127641, 0.0002613419595059776, -0.00074523221513705799, 0.0022897289753887754, 3.4178054985151039e-05, -0.0019200989389595194, 0.00051348059421224578, 0.00021888195633583686, -0.0010117841655217672, -0.001199633936960527, -0.0026859291933559247]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999764
Pold_max = 1.9995849
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9995849
den_err = 1.9987491
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999824
Pold_max = 1.9999764
den_err = 1.9999169
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999990
Pold_max = 1.9999998
den_err = 1.9999594
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999911
Pold_max = 1.9999824
den_err = 1.9999585
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999996
Pold_max = 1.9999990
den_err = 1.9999244
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999910
Pold_max = 1.9999911
den_err = 1.9999714
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999882
Pold_max = 1.9999996
den_err = 0.39999891
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9997783
Pold_max = 1.6004816
den_err = 0.31999254
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6233268
Pold_max = 1.5273016
den_err = 0.25595436
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5578614
Pold_max = 1.4611789
den_err = 0.16691048
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5331967
Pold_max = 1.4021009
den_err = 0.13882904
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5227769
Pold_max = 1.3488908
den_err = 0.11340131
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5161111
Pold_max = 1.3599111
den_err = 0.091964244
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5117261
Pold_max = 1.3924843
den_err = 0.074304480
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5087955
Pold_max = 1.4172096
den_err = 0.059913302
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5068190
Pold_max = 1.4361129
den_err = 0.048252457
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5054796
Pold_max = 1.4506494
den_err = 0.038834262
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5045705
Pold_max = 1.4618833
den_err = 0.031241822
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5039540
Pold_max = 1.4706026
den_err = 0.025128267
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5035371
Pold_max = 1.4773962
den_err = 0.020209034
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5032565
Pold_max = 1.4827077
den_err = 0.016252528
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5030686
Pold_max = 1.4868736
den_err = 0.013071148
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5029435
Pold_max = 1.4901502
den_err = 0.010513377
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5028605
Pold_max = 1.4927339
den_err = 0.0084570707
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5028055
Pold_max = 1.4947758
den_err = 0.0068038857
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5027688
Pold_max = 1.4963927
den_err = 0.0054747068
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5027436
Pold_max = 1.4976753
den_err = 0.0044059225
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5027255
Pold_max = 1.4986940
den_err = 0.0035464054
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5027116
Pold_max = 1.4995039
den_err = 0.0028750236
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5027000
Pold_max = 1.5001482
den_err = 0.0025261786
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5026895
Pold_max = 1.5006609
den_err = 0.0022228784
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5026793
Pold_max = 1.5010687
den_err = 0.0019575083
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5026691
Pold_max = 1.5013929
den_err = 0.0017255294
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5026587
Pold_max = 1.5016502
den_err = 0.0015228040
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5026481
Pold_max = 1.5018540
den_err = 0.0013456184
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5026372
Pold_max = 1.5020149
den_err = 0.0011906774
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5026261
Pold_max = 1.5021416
den_err = 0.0010550808
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5026150
Pold_max = 1.5022407
den_err = 0.00093629215
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5026040
Pold_max = 1.5023178
den_err = 0.00083210248
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5025931
Pold_max = 1.5023772
den_err = 0.00074059475
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5025824
Pold_max = 1.5024226
den_err = 0.00066010887
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5025721
Pold_max = 1.5024567
den_err = 0.00058920943
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5025621
Pold_max = 1.5024818
den_err = 0.00052665643
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5025525
Pold_max = 1.5024999
den_err = 0.00047137904
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5025434
Pold_max = 1.5025123
den_err = 0.00042245246
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5025348
Pold_max = 1.5025204
den_err = 0.00037907769
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5025266
Pold_max = 1.5025250
den_err = 0.00034056388
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5025190
Pold_max = 1.5025269
den_err = 0.00030631318
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5025118
Pold_max = 1.5025269
den_err = 0.00027580755
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5025051
Pold_max = 1.5025253
den_err = 0.00024859753
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5024989
Pold_max = 1.5025226
den_err = 0.00022429260
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5024932
Pold_max = 1.5025191
den_err = 0.00020255289
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5024878
Pold_max = 1.5025151
den_err = 0.00018308213
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5024829
Pold_max = 1.5025107
den_err = 0.00016562159
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5024784
Pold_max = 1.5025061
den_err = 0.00014994496
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5024743
Pold_max = 1.5025015
den_err = 0.00013585388
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5024705
Pold_max = 1.5024969
den_err = 0.00012317424
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5024671
Pold_max = 1.5024924
den_err = 0.00011175288
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5024639
Pold_max = 1.5024880
den_err = 0.00010145487
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5024610
Pold_max = 1.5024838
den_err = 9.2161089e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5024584
Pold_max = 1.5024798
den_err = 8.3766251e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5024560
Pold_max = 1.5024761
den_err = 7.6177091e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5024539
Pold_max = 1.5024725
den_err = 6.9310883e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5024519
Pold_max = 1.5024692
den_err = 6.3094126e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5024502
Pold_max = 1.5024662
den_err = 5.7461418e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5024486
Pold_max = 1.5024633
den_err = 5.2354478e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5024472
Pold_max = 1.5024607
den_err = 4.7721300e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5024459
Pold_max = 1.5024583
den_err = 4.3515411e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5024447
Pold_max = 1.5024561
den_err = 3.9695233e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5024437
Pold_max = 1.5024540
den_err = 3.6223519e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5024428
Pold_max = 1.5024522
den_err = 3.3066865e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5024419
Pold_max = 1.5024505
den_err = 3.0195280e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5024412
Pold_max = 1.5024489
den_err = 2.7581808e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5024406
Pold_max = 1.5024475
den_err = 2.5202198e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5024400
Pold_max = 1.5024463
den_err = 2.3034610e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5024394
Pold_max = 1.5024451
den_err = 2.1059359e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5024390
Pold_max = 1.5024441
den_err = 1.9258688e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5024386
Pold_max = 1.5024432
den_err = 1.7616564e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5024382
Pold_max = 1.5024423
den_err = 1.6118499e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5024379
Pold_max = 1.5024416
den_err = 1.4751396e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5024376
Pold_max = 1.5024409
den_err = 1.3513592e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5024374
Pold_max = 1.5024403
den_err = 1.2607077e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5024372
Pold_max = 1.5024398
den_err = 1.1761059e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5024370
Pold_max = 1.5024393
den_err = 1.0971501e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5024368
Pold_max = 1.5024389
den_err = 1.0234643e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5024367
Pold_max = 1.5024385
den_err = 9.5469768e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8170000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -516.85756
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3390000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -517.16667
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3070000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.207
actual force: n=  0 MOL[i].f[n]=  -0.0356959689793
all forces: n= 

s=  0 force(s,n)=  (-0.0356959689793-0j)
s=  1 force(s,n)=  (-0.0534476239593-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0105008788707
all forces: n= 

s=  0 force(s,n)=  (-0.0105008788707-0j)
s=  1 force(s,n)=  (0.0181485626979-0j)
actual force: n=  2 MOL[i].f[n]=  0.0644082731493
all forces: n= 

s=  0 force(s,n)=  (0.0644082731493-0j)
s=  1 force(s,n)=  (0.0972178875902-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0601197260819
all forces: n= 

s=  0 force(s,n)=  (-0.0601197260819-0j)
s=  1 force(s,n)=  (-0.012062468716-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0909966775894
all forces: n= 

s=  0 force(s,n)=  (-0.0909966775894-0j)
s=  1 force(s,n)=  (-0.055110400213-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0129139247445
all forces: n= 

s=  0 force(s,n)=  (-0.0129139247445-0j)
s=  1 force(s,n)=  (-0.0357141611588-0j)
actual force: n=  6 MOL[i].f[n]=  0.129484226631
all forces: n= 

s=  0 force(s,n)=  (0.129484226631-0j)
s=  1 force(s,n)=  (0.0788345355733-0j)
actual force: n=  7 MOL[i].f[n]=  0.00507416891876
all forces: n= 

s=  0 force(s,n)=  (0.00507416891876-0j)
s=  1 force(s,n)=  (-0.0113694256498-0j)
actual force: n=  8 MOL[i].f[n]=  -0.11585368075
all forces: n= 

s=  0 force(s,n)=  (-0.11585368075-0j)
s=  1 force(s,n)=  (-0.0676176308966-0j)
actual force: n=  9 MOL[i].f[n]=  -9.54898440608e-05
all forces: n= 

s=  0 force(s,n)=  (-9.54898440608e-05-0j)
s=  1 force(s,n)=  (0.0118534611701-0j)
actual force: n=  10 MOL[i].f[n]=  0.064179980621
all forces: n= 

s=  0 force(s,n)=  (0.064179980621-0j)
s=  1 force(s,n)=  (0.0280027874456-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0554172352182
all forces: n= 

s=  0 force(s,n)=  (-0.0554172352182-0j)
s=  1 force(s,n)=  (-0.0872613800818-0j)
actual force: n=  12 MOL[i].f[n]=  0.0678682895898
all forces: n= 

s=  0 force(s,n)=  (0.0678682895898-0j)
s=  1 force(s,n)=  (0.0310963669054-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0447937229973
all forces: n= 

s=  0 force(s,n)=  (-0.0447937229973-0j)
s=  1 force(s,n)=  (-0.0535666309353-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0235998023843
all forces: n= 

s=  0 force(s,n)=  (-0.0235998023843-0j)
s=  1 force(s,n)=  (-0.0138822941257-0j)
actual force: n=  15 MOL[i].f[n]=  -0.103856576986
all forces: n= 

s=  0 force(s,n)=  (-0.103856576986-0j)
s=  1 force(s,n)=  (-0.0718385651911-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0396465078572
all forces: n= 

s=  0 force(s,n)=  (-0.0396465078572-0j)
s=  1 force(s,n)=  (-0.0568641858117-0j)
actual force: n=  17 MOL[i].f[n]=  0.0136197421388
all forces: n= 

s=  0 force(s,n)=  (0.0136197421388-0j)
s=  1 force(s,n)=  (-0.0142894965929-0j)
actual force: n=  18 MOL[i].f[n]=  0.0572004613062
all forces: n= 

s=  0 force(s,n)=  (0.0572004613062-0j)
s=  1 force(s,n)=  (0.0575916515629-0j)
actual force: n=  19 MOL[i].f[n]=  0.0633835058607
all forces: n= 

s=  0 force(s,n)=  (0.0633835058607-0j)
s=  1 force(s,n)=  (0.064021523411-0j)
actual force: n=  20 MOL[i].f[n]=  0.0031530428295
all forces: n= 

s=  0 force(s,n)=  (0.0031530428295-0j)
s=  1 force(s,n)=  (0.00341975325748-0j)
actual force: n=  21 MOL[i].f[n]=  0.0053736540418
all forces: n= 

s=  0 force(s,n)=  (0.0053736540418-0j)
s=  1 force(s,n)=  (0.00461948565444-0j)
actual force: n=  22 MOL[i].f[n]=  0.0668478965585
all forces: n= 

s=  0 force(s,n)=  (0.0668478965585-0j)
s=  1 force(s,n)=  (0.0674057836531-0j)
actual force: n=  23 MOL[i].f[n]=  0.0520871031729
all forces: n= 

s=  0 force(s,n)=  (0.0520871031729-0j)
s=  1 force(s,n)=  (0.0525593952058-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0017317519621
all forces: n= 

s=  0 force(s,n)=  (-0.0017317519621-0j)
s=  1 force(s,n)=  (-0.0068049120414-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0121389304201
all forces: n= 

s=  0 force(s,n)=  (-0.0121389304201-0j)
s=  1 force(s,n)=  (-0.00932201460013-0j)
actual force: n=  26 MOL[i].f[n]=  0.0376828849737
all forces: n= 

s=  0 force(s,n)=  (0.0376828849737-0j)
s=  1 force(s,n)=  (0.0326981937498-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0074017260396
all forces: n= 

s=  0 force(s,n)=  (-0.0074017260396-0j)
s=  1 force(s,n)=  (-0.00882686997659-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0164126354865
all forces: n= 

s=  0 force(s,n)=  (-0.0164126354865-0j)
s=  1 force(s,n)=  (-0.0170560876049-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0150190941978
all forces: n= 

s=  0 force(s,n)=  (-0.0150190941978-0j)
s=  1 force(s,n)=  (-0.0164956018627-0j)
actual force: n=  30 MOL[i].f[n]=  0.0392593312766
all forces: n= 

s=  0 force(s,n)=  (0.0392593312766-0j)
s=  1 force(s,n)=  (0.0407505790943-0j)
actual force: n=  31 MOL[i].f[n]=  -0.0158482062177
all forces: n= 

s=  0 force(s,n)=  (-0.0158482062177-0j)
s=  1 force(s,n)=  (-0.0172434272392-0j)
actual force: n=  32 MOL[i].f[n]=  -0.05459642249
all forces: n= 

s=  0 force(s,n)=  (-0.05459642249-0j)
s=  1 force(s,n)=  (-0.0533293039307-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0601019042867
all forces: n= 

s=  0 force(s,n)=  (-0.0601019042867-0j)
s=  1 force(s,n)=  (0.0122408684088-0j)
actual force: n=  34 MOL[i].f[n]=  0.0504784211859
all forces: n= 

s=  0 force(s,n)=  (0.0504784211859-0j)
s=  1 force(s,n)=  (0.0596721761974-0j)
actual force: n=  35 MOL[i].f[n]=  0.155808549203
all forces: n= 

s=  0 force(s,n)=  (0.155808549203-0j)
s=  1 force(s,n)=  (0.184743546433-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0202173341663
all forces: n= 

s=  0 force(s,n)=  (-0.0202173341663-0j)
s=  1 force(s,n)=  (-0.0272834236685-0j)
actual force: n=  37 MOL[i].f[n]=  0.00393038953534
all forces: n= 

s=  0 force(s,n)=  (0.00393038953534-0j)
s=  1 force(s,n)=  (0.00658204290854-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0107490103981
all forces: n= 

s=  0 force(s,n)=  (-0.0107490103981-0j)
s=  1 force(s,n)=  (-0.00565687175186-0j)
actual force: n=  39 MOL[i].f[n]=  0.0929980232788
all forces: n= 

s=  0 force(s,n)=  (0.0929980232788-0j)
s=  1 force(s,n)=  (-0.0337978312177-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0730279473162
all forces: n= 

s=  0 force(s,n)=  (-0.0730279473162-0j)
s=  1 force(s,n)=  (-0.0908030874758-0j)
actual force: n=  41 MOL[i].f[n]=  -0.132731845849
all forces: n= 

s=  0 force(s,n)=  (-0.132731845849-0j)
s=  1 force(s,n)=  (-0.141269011006-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0165269407106
all forces: n= 

s=  0 force(s,n)=  (-0.0165269407106-0j)
s=  1 force(s,n)=  (0.00525647806171-0j)
actual force: n=  43 MOL[i].f[n]=  0.0561283098165
all forces: n= 

s=  0 force(s,n)=  (0.0561283098165-0j)
s=  1 force(s,n)=  (0.0493509877314-0j)
actual force: n=  44 MOL[i].f[n]=  0.0313761922428
all forces: n= 

s=  0 force(s,n)=  (0.0313761922428-0j)
s=  1 force(s,n)=  (0.0229632656013-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0506107888834
all forces: n= 

s=  0 force(s,n)=  (-0.0506107888834-0j)
s=  1 force(s,n)=  (0.014055369837-0j)
actual force: n=  46 MOL[i].f[n]=  0.037517230621
all forces: n= 

s=  0 force(s,n)=  (0.037517230621-0j)
s=  1 force(s,n)=  (0.0501802946032-0j)
actual force: n=  47 MOL[i].f[n]=  0.037679579483
all forces: n= 

s=  0 force(s,n)=  (0.037679579483-0j)
s=  1 force(s,n)=  (0.00239397297275-0j)
actual force: n=  48 MOL[i].f[n]=  -0.00934145043025
all forces: n= 

s=  0 force(s,n)=  (-0.00934145043025-0j)
s=  1 force(s,n)=  (-0.0307264418089-0j)
actual force: n=  49 MOL[i].f[n]=  -0.0180285916685
all forces: n= 

s=  0 force(s,n)=  (-0.0180285916685-0j)
s=  1 force(s,n)=  (0.0058176242678-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0356540675558
all forces: n= 

s=  0 force(s,n)=  (-0.0356540675558-0j)
s=  1 force(s,n)=  (-0.0276939036544-0j)
actual force: n=  51 MOL[i].f[n]=  0.0639924679397
all forces: n= 

s=  0 force(s,n)=  (0.0639924679397-0j)
s=  1 force(s,n)=  (0.0472729755322-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0262783205029
all forces: n= 

s=  0 force(s,n)=  (-0.0262783205029-0j)
s=  1 force(s,n)=  (-0.031844128287-0j)
actual force: n=  53 MOL[i].f[n]=  -0.099610145004
all forces: n= 

s=  0 force(s,n)=  (-0.099610145004-0j)
s=  1 force(s,n)=  (-0.074075897639-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0246193713235
all forces: n= 

s=  0 force(s,n)=  (-0.0246193713235-0j)
s=  1 force(s,n)=  (-0.00395721249414-0j)
actual force: n=  55 MOL[i].f[n]=  0.0457300516271
all forces: n= 

s=  0 force(s,n)=  (0.0457300516271-0j)
s=  1 force(s,n)=  (0.0388867203697-0j)
actual force: n=  56 MOL[i].f[n]=  -0.025745964062
all forces: n= 

s=  0 force(s,n)=  (-0.025745964062-0j)
s=  1 force(s,n)=  (-0.0560879703121-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00682480834741
all forces: n= 

s=  0 force(s,n)=  (-0.00682480834741-0j)
s=  1 force(s,n)=  (-0.003288533354-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0184703847862
all forces: n= 

s=  0 force(s,n)=  (-0.0184703847862-0j)
s=  1 force(s,n)=  (-0.0205255598116-0j)
actual force: n=  59 MOL[i].f[n]=  0.000610541294447
all forces: n= 

s=  0 force(s,n)=  (0.000610541294447-0j)
s=  1 force(s,n)=  (-0.00233576923103-0j)
actual force: n=  60 MOL[i].f[n]=  0.104039776018
all forces: n= 

s=  0 force(s,n)=  (0.104039776018-0j)
s=  1 force(s,n)=  (0.104259765711-0j)
actual force: n=  61 MOL[i].f[n]=  0.00745256559795
all forces: n= 

s=  0 force(s,n)=  (0.00745256559795-0j)
s=  1 force(s,n)=  (-0.0105089460079-0j)
actual force: n=  62 MOL[i].f[n]=  0.142166081586
all forces: n= 

s=  0 force(s,n)=  (0.142166081586-0j)
s=  1 force(s,n)=  (0.139333654767-0j)
actual force: n=  63 MOL[i].f[n]=  0.0332169646891
all forces: n= 

s=  0 force(s,n)=  (0.0332169646891-0j)
s=  1 force(s,n)=  (0.029184573774-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0148077613964
all forces: n= 

s=  0 force(s,n)=  (-0.0148077613964-0j)
s=  1 force(s,n)=  (-0.0011776539218-0j)
actual force: n=  65 MOL[i].f[n]=  0.0317832239108
all forces: n= 

s=  0 force(s,n)=  (0.0317832239108-0j)
s=  1 force(s,n)=  (0.0284442330617-0j)
actual force: n=  66 MOL[i].f[n]=  -0.158953559765
all forces: n= 

s=  0 force(s,n)=  (-0.158953559765-0j)
s=  1 force(s,n)=  (-0.149529845024-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0280379616151
all forces: n= 

s=  0 force(s,n)=  (-0.0280379616151-0j)
s=  1 force(s,n)=  (-0.017097110892-0j)
actual force: n=  68 MOL[i].f[n]=  0.0350066821516
all forces: n= 

s=  0 force(s,n)=  (0.0350066821516-0j)
s=  1 force(s,n)=  (0.0563918654497-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0585637300387
all forces: n= 

s=  0 force(s,n)=  (-0.0585637300387-0j)
s=  1 force(s,n)=  (-0.0570245110446-0j)
actual force: n=  70 MOL[i].f[n]=  0.00695680905495
all forces: n= 

s=  0 force(s,n)=  (0.00695680905495-0j)
s=  1 force(s,n)=  (0.000725809693941-0j)
actual force: n=  71 MOL[i].f[n]=  -0.010506299977
all forces: n= 

s=  0 force(s,n)=  (-0.010506299977-0j)
s=  1 force(s,n)=  (-0.0124368554125-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00571974342946
all forces: n= 

s=  0 force(s,n)=  (-0.00571974342946-0j)
s=  1 force(s,n)=  (-0.00678450461007-0j)
actual force: n=  73 MOL[i].f[n]=  0.0078591798064
all forces: n= 

s=  0 force(s,n)=  (0.0078591798064-0j)
s=  1 force(s,n)=  (0.00708072521283-0j)
actual force: n=  74 MOL[i].f[n]=  0.0090826255186
all forces: n= 

s=  0 force(s,n)=  (0.0090826255186-0j)
s=  1 force(s,n)=  (0.0093773045063-0j)
actual force: n=  75 MOL[i].f[n]=  0.0269476765026
all forces: n= 

s=  0 force(s,n)=  (0.0269476765026-0j)
s=  1 force(s,n)=  (0.0283566318211-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00654998247995
all forces: n= 

s=  0 force(s,n)=  (-0.00654998247995-0j)
s=  1 force(s,n)=  (-0.00338637974246-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0220670290242
all forces: n= 

s=  0 force(s,n)=  (-0.0220670290242-0j)
s=  1 force(s,n)=  (-0.0213969249379-0j)
half  4.48631739752 -14.5985053758 -0.0601197260819 -113.551261857
end  4.48631739752 -15.1997026367 -0.0601197260819 0.200705290888
Hopping probability matrix = 

     0.44424197     0.55575803
    0.059118791     0.94088121
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.48631739752 -15.3026072463 -0.0601197260819
n= 0 D(0,1,n)=  -1.67318845172
n= 1 D(0,1,n)=  -3.06015121774
n= 2 D(0,1,n)=  3.77887815411
n= 3 D(0,1,n)=  0.228600724239
n= 4 D(0,1,n)=  1.2988257196
n= 5 D(0,1,n)=  1.34298234603
n= 6 D(0,1,n)=  1.58788370468
n= 7 D(0,1,n)=  1.54681281858
n= 8 D(0,1,n)=  1.28616979633
n= 9 D(0,1,n)=  0.936321070513
n= 10 D(0,1,n)=  1.68332484358
n= 11 D(0,1,n)=  -0.354466750057
n= 12 D(0,1,n)=  -0.667476911123
n= 13 D(0,1,n)=  -0.640062607202
n= 14 D(0,1,n)=  4.35351730923
n= 15 D(0,1,n)=  -0.468467610035
n= 16 D(0,1,n)=  1.72534046173
n= 17 D(0,1,n)=  -5.29430939945
n= 18 D(0,1,n)=  0.546223696753
n= 19 D(0,1,n)=  1.2341448672
n= 20 D(0,1,n)=  -0.0396190742394
n= 21 D(0,1,n)=  -0.0681738128906
n= 22 D(0,1,n)=  -0.150761696236
n= 23 D(0,1,n)=  0.0452844405287
n= 24 D(0,1,n)=  -0.546602205558
n= 25 D(0,1,n)=  -0.975829272757
n= 26 D(0,1,n)=  -0.934541643016
n= 27 D(0,1,n)=  -0.349792572906
n= 28 D(0,1,n)=  -0.59935741312
n= 29 D(0,1,n)=  0.0167403001094
n= 30 D(0,1,n)=  1.14655751906
n= 31 D(0,1,n)=  -0.593146976218
n= 32 D(0,1,n)=  -3.10073821097
n= 33 D(0,1,n)=  2.92366335799
n= 34 D(0,1,n)=  -0.843098066235
n= 35 D(0,1,n)=  -1.22498774422
n= 36 D(0,1,n)=  0.107904989071
n= 37 D(0,1,n)=  0.456829953545
n= 38 D(0,1,n)=  1.28921346219
n= 39 D(0,1,n)=  -0.645959607116
n= 40 D(0,1,n)=  -1.79303373151
n= 41 D(0,1,n)=  -0.0189043494983
n= 42 D(0,1,n)=  -0.236242105526
n= 43 D(0,1,n)=  -0.0534625623332
n= 44 D(0,1,n)=  -0.0370147667914
n= 45 D(0,1,n)=  1.04577727946
n= 46 D(0,1,n)=  -0.404714911458
n= 47 D(0,1,n)=  -2.10229450792
n= 48 D(0,1,n)=  0.859271197865
n= 49 D(0,1,n)=  0.560536281096
n= 50 D(0,1,n)=  0.878203357022
n= 51 D(0,1,n)=  -0.647646748489
n= 52 D(0,1,n)=  -0.830521931144
n= 53 D(0,1,n)=  -0.803331550579
n= 54 D(0,1,n)=  -1.5540374191
n= 55 D(0,1,n)=  -3.66853008478
n= 56 D(0,1,n)=  -3.46623944476
n= 57 D(0,1,n)=  -5.22096369761
n= 58 D(0,1,n)=  3.3582442769
n= 59 D(0,1,n)=  1.64273436084
n= 60 D(0,1,n)=  -1.16336770105
n= 61 D(0,1,n)=  1.50946961707
n= 62 D(0,1,n)=  0.954925966838
n= 63 D(0,1,n)=  0.0412600826728
n= 64 D(0,1,n)=  -0.265213859758
n= 65 D(0,1,n)=  0.0598191672964
n= 66 D(0,1,n)=  -2.09957555542
n= 67 D(0,1,n)=  -0.0986486463429
n= 68 D(0,1,n)=  0.248923649164
n= 69 D(0,1,n)=  5.99401268636
n= 70 D(0,1,n)=  0.506598476521
n= 71 D(0,1,n)=  1.60233688249
n= 72 D(0,1,n)=  -0.0599620813755
n= 73 D(0,1,n)=  0.0419061317345
n= 74 D(0,1,n)=  -0.118604225672
n= 75 D(0,1,n)=  -0.0160198287555
n= 76 D(0,1,n)=  0.05449952927
n= 77 D(0,1,n)=  -0.00467752500308
v=  [0.00036787550740981819, 0.00023135369721582455, 0.00034959730329137085, -0.00072638867323733189, 0.00063128660020741719, -0.00054693612711319544, 0.00072130545259864345, -0.0003480601605261756, -0.00029005609338252222, 3.7270438227920715e-05, -0.00056057603764437375, -0.00010376888146895375, 8.887350127797017e-05, -0.00019957448794014667, 0.00027013569750881098, -0.00065475262548950143, -0.00016966903586378859, -0.00080620855986280368, 0.0014153565393266018, -0.001776870193258233, -0.00067504206401627291, -0.0001632681422397123, 0.00054674832047245945, -0.0010561708613407144, 0.0026701510972310652, 0.0012426483403080097, -0.0002142474126245598, 0.0034279083546727585, -0.00026108380520870544, 0.00086319384679011757, -0.0015945577955942451, -0.00031687582497052038, 0.0017195245797827822, -0.00068645111531865179, -4.7649274253433105e-05, 0.00066762040571317622, 0.0023165777341991097, 0.00082971188632331608, -0.0016496648779505327, -3.1125076175667802e-05, -0.00034308979440722434, 0.00015705896004052498, -0.00025786016151173406, 0.0031466851886240016, 0.0041589779908239649, -0.00038704306198693479, 0.00099035373311167599, 0.00027846917443651031, 0.00062377629591891701, -0.00052462616856935665, 0.00013715498193460956, -0.00018313071804174831, -0.00016497615808826226, -0.00015875054972436397, 0.00038767147198363796, 0.00021659184084874071, -0.00014775330769329782, -0.0018055568131225305, 0.0023377036193806306, -0.0011401683165260534, -5.9797210205291423e-05, -9.2182136059990917e-05, -0.00027021725038823218, 0.00062999792080370356, -0.0045399621244627594, 0.0015022328481160351, 0.00052839891431722048, 0.0002145881492779521, 0.00028820189336220005, -0.0028512086266776573, 0.0022413399094484594, -0.00047274910706800221, -0.0019676682672560113, 0.00058876145128663505, 0.00034680442239809559, -0.00071453220218876446, -0.0012842830563040508, -0.0029249842380646486]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999844
Pold_max = 1.9999672
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999672
den_err = 1.9998198
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999910
Pold_max = 1.9999844
den_err = 1.9999062
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999899
Pold_max = 1.9999910
den_err = 1.9999958
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999928
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999899
Pold_max = 1.9999899
den_err = 1.9999928
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999894
Pold_max = 1.9999997
den_err = 0.39999855
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998831
Pold_max = 1.6010443
den_err = 0.31999209
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8953271
Pold_max = 1.4984478
den_err = 0.25597522
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5512934
Pold_max = 1.3775559
den_err = 0.18350725
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5373914
Pold_max = 1.3420386
den_err = 0.13729606
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5288370
Pold_max = 1.3219570
den_err = 0.11223530
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5233138
Pold_max = 1.3622609
den_err = 0.091074968
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5196724
Pold_max = 1.3955761
den_err = 0.073623022
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5172506
Pold_max = 1.4211236
den_err = 0.059389112
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5156378
Pold_max = 1.4408334
den_err = 0.047848255
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5145694
Pold_max = 1.4561168
den_err = 0.038522290
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5138697
Pold_max = 1.4680210
den_err = 0.031001197
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5134207
Pold_max = 1.4773307
den_err = 0.024943117
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5131417
Pold_max = 1.4846385
den_err = 0.020067186
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5129775
Pold_max = 1.4903949
den_err = 0.016144570
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5128900
Pold_max = 1.4949443
den_err = 0.012989755
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5128527
Pold_max = 1.4985509
den_err = 0.010452818
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5128477
Pold_max = 1.5014187
den_err = 0.0084128443
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5128625
Pold_max = 1.5037055
den_err = 0.0067724438
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5128886
Pold_max = 1.5055340
den_err = 0.0054532464
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5129204
Pold_max = 1.5069997
den_err = 0.0043922257
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5129543
Pold_max = 1.5081775
den_err = 0.0035387156
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5129877
Pold_max = 1.5091260
den_err = 0.0028905841
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5130194
Pold_max = 1.5098917
den_err = 0.0024476483
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5130485
Pold_max = 1.5105109
den_err = 0.0021176831
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5130747
Pold_max = 1.5110126
den_err = 0.0018388295
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5130978
Pold_max = 1.5114198
den_err = 0.0015986340
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5131179
Pold_max = 1.5117508
den_err = 0.0013917750
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5131353
Pold_max = 1.5120202
den_err = 0.0012135779
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5131501
Pold_max = 1.5122397
den_err = 0.0010599727
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5131626
Pold_max = 1.5124188
den_err = 0.00092744020
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5131732
Pold_max = 1.5125651
den_err = 0.00081295211
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5131820
Pold_max = 1.5126846
den_err = 0.00071391265
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5131894
Pold_max = 1.5127823
den_err = 0.00062810261
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5131955
Pold_max = 1.5128623
den_err = 0.00055362834
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5132005
Pold_max = 1.5129277
den_err = 0.00048887593
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5132046
Pold_max = 1.5129812
den_err = 0.00043247081
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5132080
Pold_max = 1.5130251
den_err = 0.00038324252
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5132107
Pold_max = 1.5130610
den_err = 0.00034019416
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5132130
Pold_max = 1.5130904
den_err = 0.00030247627
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5132149
Pold_max = 1.5131145
den_err = 0.00026936436
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5132164
Pold_max = 1.5131342
den_err = 0.00024023994
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5132177
Pold_max = 1.5131503
den_err = 0.00021457428
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5132187
Pold_max = 1.5131635
den_err = 0.00019191474
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5132196
Pold_max = 1.5131744
den_err = 0.00017187320
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5132204
Pold_max = 1.5131832
den_err = 0.00015411630
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5132211
Pold_max = 1.5131905
den_err = 0.00013835713
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5132217
Pold_max = 1.5131965
den_err = 0.00012435854
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5132222
Pold_max = 1.5132014
den_err = 0.00011288717
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5132227
Pold_max = 1.5132055
den_err = 0.00010254557
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5132232
Pold_max = 1.5132088
den_err = 9.3208614e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5132237
Pold_max = 1.5132116
den_err = 8.4767548e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5132241
Pold_max = 1.5132139
den_err = 7.7127425e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5132245
Pold_max = 1.5132159
den_err = 7.0205025e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5132249
Pold_max = 1.5132175
den_err = 6.3927134e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5132254
Pold_max = 1.5132189
den_err = 5.8229106e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5132258
Pold_max = 1.5132201
den_err = 5.3053669e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5132262
Pold_max = 1.5132212
den_err = 4.8349930e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5132266
Pold_max = 1.5132221
den_err = 4.4072530e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5132270
Pold_max = 1.5132229
den_err = 4.0180941e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5132274
Pold_max = 1.5132236
den_err = 3.6638860e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5132278
Pold_max = 1.5132243
den_err = 3.3413701e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5132282
Pold_max = 1.5132249
den_err = 3.0476158e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5132286
Pold_max = 1.5132255
den_err = 2.7799825e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5132289
Pold_max = 1.5132260
den_err = 2.5360877e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5132293
Pold_max = 1.5132265
den_err = 2.3137780e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5132297
Pold_max = 1.5132270
den_err = 2.1111054e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5132300
Pold_max = 1.5132275
den_err = 1.9263055e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5132304
Pold_max = 1.5132279
den_err = 1.7624395e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5132307
Pold_max = 1.5132283
den_err = 1.6410598e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5132310
Pold_max = 1.5132287
den_err = 1.5278606e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5132313
Pold_max = 1.5132291
den_err = 1.4223187e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5132316
Pold_max = 1.5132295
den_err = 1.3239400e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5132319
Pold_max = 1.5132299
den_err = 1.2322582e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5132322
Pold_max = 1.5132302
den_err = 1.1468342e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5132325
Pold_max = 1.5132306
den_err = 1.0672549e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5132328
Pold_max = 1.5132309
den_err = 9.9313214e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8020000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -517.01321
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -517.33680
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.062000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.2760000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.145
actual force: n=  0 MOL[i].f[n]=  -0.0442787001267
all forces: n= 

s=  0 force(s,n)=  (-0.0442787001267-0j)
s=  1 force(s,n)=  (-0.0631347420918-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0315174131452
all forces: n= 

s=  0 force(s,n)=  (-0.0315174131452-0j)
s=  1 force(s,n)=  (0.0104022519208-0j)
actual force: n=  2 MOL[i].f[n]=  0.0486864583291
all forces: n= 

s=  0 force(s,n)=  (0.0486864583291-0j)
s=  1 force(s,n)=  (0.0933393682562-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0471354509838
all forces: n= 

s=  0 force(s,n)=  (-0.0471354509838-0j)
s=  1 force(s,n)=  (-0.000508246061476-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0928876974845
all forces: n= 

s=  0 force(s,n)=  (-0.0928876974845-0j)
s=  1 force(s,n)=  (-0.0586928396047-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0188423217268
all forces: n= 

s=  0 force(s,n)=  (-0.0188423217268-0j)
s=  1 force(s,n)=  (-0.0441926470095-0j)
actual force: n=  6 MOL[i].f[n]=  0.086929273772
all forces: n= 

s=  0 force(s,n)=  (0.086929273772-0j)
s=  1 force(s,n)=  (0.0432970364207-0j)
actual force: n=  7 MOL[i].f[n]=  0.00174350444956
all forces: n= 

s=  0 force(s,n)=  (0.00174350444956-0j)
s=  1 force(s,n)=  (-0.000713796028533-0j)
actual force: n=  8 MOL[i].f[n]=  -0.090041932903
all forces: n= 

s=  0 force(s,n)=  (-0.090041932903-0j)
s=  1 force(s,n)=  (-0.0324046628756-0j)
actual force: n=  9 MOL[i].f[n]=  0.0324026226936
all forces: n= 

s=  0 force(s,n)=  (0.0324026226936-0j)
s=  1 force(s,n)=  (0.0441429984461-0j)
actual force: n=  10 MOL[i].f[n]=  0.0869269258744
all forces: n= 

s=  0 force(s,n)=  (0.0869269258744-0j)
s=  1 force(s,n)=  (0.0338475369063-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0340002588137
all forces: n= 

s=  0 force(s,n)=  (-0.0340002588137-0j)
s=  1 force(s,n)=  (-0.0709517817264-0j)
actual force: n=  12 MOL[i].f[n]=  0.0704453003761
all forces: n= 

s=  0 force(s,n)=  (0.0704453003761-0j)
s=  1 force(s,n)=  (0.0388487763363-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0396656587686
all forces: n= 

s=  0 force(s,n)=  (-0.0396656587686-0j)
s=  1 force(s,n)=  (-0.0448334677302-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0208301259249
all forces: n= 

s=  0 force(s,n)=  (-0.0208301259249-0j)
s=  1 force(s,n)=  (-0.0113222147859-0j)
actual force: n=  15 MOL[i].f[n]=  -0.124228438364
all forces: n= 

s=  0 force(s,n)=  (-0.124228438364-0j)
s=  1 force(s,n)=  (-0.0985136987692-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0062701132427
all forces: n= 

s=  0 force(s,n)=  (-0.0062701132427-0j)
s=  1 force(s,n)=  (-0.0372579075824-0j)
actual force: n=  17 MOL[i].f[n]=  0.0622189548636
all forces: n= 

s=  0 force(s,n)=  (0.0622189548636-0j)
s=  1 force(s,n)=  (0.0242424732282-0j)
actual force: n=  18 MOL[i].f[n]=  0.0595214131404
all forces: n= 

s=  0 force(s,n)=  (0.0595214131404-0j)
s=  1 force(s,n)=  (0.0600903433019-0j)
actual force: n=  19 MOL[i].f[n]=  0.0656618269149
all forces: n= 

s=  0 force(s,n)=  (0.0656618269149-0j)
s=  1 force(s,n)=  (0.0662335499206-0j)
actual force: n=  20 MOL[i].f[n]=  0.00376605451354
all forces: n= 

s=  0 force(s,n)=  (0.00376605451354-0j)
s=  1 force(s,n)=  (0.00415972723805-0j)
actual force: n=  21 MOL[i].f[n]=  0.00521931053079
all forces: n= 

s=  0 force(s,n)=  (0.00521931053079-0j)
s=  1 force(s,n)=  (0.00434877442467-0j)
actual force: n=  22 MOL[i].f[n]=  0.0713497042885
all forces: n= 

s=  0 force(s,n)=  (0.0713497042885-0j)
s=  1 force(s,n)=  (0.0721937281153-0j)
actual force: n=  23 MOL[i].f[n]=  0.0565175442893
all forces: n= 

s=  0 force(s,n)=  (0.0565175442893-0j)
s=  1 force(s,n)=  (0.0568684621887-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0404972267305
all forces: n= 

s=  0 force(s,n)=  (-0.0404972267305-0j)
s=  1 force(s,n)=  (-0.0476135019832-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0344392719563
all forces: n= 

s=  0 force(s,n)=  (-0.0344392719563-0j)
s=  1 force(s,n)=  (-0.029553509798-0j)
actual force: n=  26 MOL[i].f[n]=  0.0243481436606
all forces: n= 

s=  0 force(s,n)=  (0.0243481436606-0j)
s=  1 force(s,n)=  (0.0170683356908-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0131359341286
all forces: n= 

s=  0 force(s,n)=  (-0.0131359341286-0j)
s=  1 force(s,n)=  (-0.0145610364267-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0266087014303
all forces: n= 

s=  0 force(s,n)=  (-0.0266087014303-0j)
s=  1 force(s,n)=  (-0.0276071986255-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0251426383125
all forces: n= 

s=  0 force(s,n)=  (-0.0251426383125-0j)
s=  1 force(s,n)=  (-0.0267508518407-0j)
actual force: n=  30 MOL[i].f[n]=  0.0712514017477
all forces: n= 

s=  0 force(s,n)=  (0.0712514017477-0j)
s=  1 force(s,n)=  (0.0728715711693-0j)
actual force: n=  31 MOL[i].f[n]=  -0.024218766871
all forces: n= 

s=  0 force(s,n)=  (-0.024218766871-0j)
s=  1 force(s,n)=  (-0.0258678124266-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0848400622598
all forces: n= 

s=  0 force(s,n)=  (-0.0848400622598-0j)
s=  1 force(s,n)=  (-0.0832393178873-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0233478439832
all forces: n= 

s=  0 force(s,n)=  (-0.0233478439832-0j)
s=  1 force(s,n)=  (0.0500415040311-0j)
actual force: n=  34 MOL[i].f[n]=  0.0523444301507
all forces: n= 

s=  0 force(s,n)=  (0.0523444301507-0j)
s=  1 force(s,n)=  (0.0615020619798-0j)
actual force: n=  35 MOL[i].f[n]=  0.122996095121
all forces: n= 

s=  0 force(s,n)=  (0.122996095121-0j)
s=  1 force(s,n)=  (0.155800267351-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0214576302686
all forces: n= 

s=  0 force(s,n)=  (-0.0214576302686-0j)
s=  1 force(s,n)=  (-0.0289240278821-0j)
actual force: n=  37 MOL[i].f[n]=  -0.00165213223667
all forces: n= 

s=  0 force(s,n)=  (-0.00165213223667-0j)
s=  1 force(s,n)=  (0.00140409709464-0j)
actual force: n=  38 MOL[i].f[n]=  -0.00878697324319
all forces: n= 

s=  0 force(s,n)=  (-0.00878697324319-0j)
s=  1 force(s,n)=  (-0.00362678099591-0j)
actual force: n=  39 MOL[i].f[n]=  0.0666156816804
all forces: n= 

s=  0 force(s,n)=  (0.0666156816804-0j)
s=  1 force(s,n)=  (-0.0571887607145-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0220237489023
all forces: n= 

s=  0 force(s,n)=  (-0.0220237489023-0j)
s=  1 force(s,n)=  (-0.0434814021914-0j)
actual force: n=  41 MOL[i].f[n]=  -0.113651402364
all forces: n= 

s=  0 force(s,n)=  (-0.113651402364-0j)
s=  1 force(s,n)=  (-0.134133640672-0j)
actual force: n=  42 MOL[i].f[n]=  0.00603034246937
all forces: n= 

s=  0 force(s,n)=  (0.00603034246937-0j)
s=  1 force(s,n)=  (0.0244070811658-0j)
actual force: n=  43 MOL[i].f[n]=  0.0063647457749
all forces: n= 

s=  0 force(s,n)=  (0.0063647457749-0j)
s=  1 force(s,n)=  (0.00537924010454-0j)
actual force: n=  44 MOL[i].f[n]=  0.016695977848
all forces: n= 

s=  0 force(s,n)=  (0.016695977848-0j)
s=  1 force(s,n)=  (0.0119844735213-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0211878578389
all forces: n= 

s=  0 force(s,n)=  (-0.0211878578389-0j)
s=  1 force(s,n)=  (0.038037186542-0j)
actual force: n=  46 MOL[i].f[n]=  0.0307313981974
all forces: n= 

s=  0 force(s,n)=  (0.0307313981974-0j)
s=  1 force(s,n)=  (0.0434434154926-0j)
actual force: n=  47 MOL[i].f[n]=  0.028980117183
all forces: n= 

s=  0 force(s,n)=  (0.028980117183-0j)
s=  1 force(s,n)=  (0.00258973759755-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0507464831997
all forces: n= 

s=  0 force(s,n)=  (-0.0507464831997-0j)
s=  1 force(s,n)=  (-0.0676323406135-0j)
actual force: n=  49 MOL[i].f[n]=  0.00319890099367
all forces: n= 

s=  0 force(s,n)=  (0.00319890099367-0j)
s=  1 force(s,n)=  (0.0245957780231-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0722575634268
all forces: n= 

s=  0 force(s,n)=  (-0.0722575634268-0j)
s=  1 force(s,n)=  (-0.0665562052234-0j)
actual force: n=  51 MOL[i].f[n]=  0.0752928608973
all forces: n= 

s=  0 force(s,n)=  (0.0752928608973-0j)
s=  1 force(s,n)=  (0.0595774727311-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0264887148983
all forces: n= 

s=  0 force(s,n)=  (-0.0264887148983-0j)
s=  1 force(s,n)=  (-0.0318533489202-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0892996967219
all forces: n= 

s=  0 force(s,n)=  (-0.0892996967219-0j)
s=  1 force(s,n)=  (-0.0691752612353-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0679479605812
all forces: n= 

s=  0 force(s,n)=  (-0.0679479605812-0j)
s=  1 force(s,n)=  (-0.0486319751886-0j)
actual force: n=  55 MOL[i].f[n]=  0.05085188519
all forces: n= 

s=  0 force(s,n)=  (0.05085188519-0j)
s=  1 force(s,n)=  (0.0449207872667-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0322844494083
all forces: n= 

s=  0 force(s,n)=  (-0.0322844494083-0j)
s=  1 force(s,n)=  (-0.0565333659062-0j)
actual force: n=  57 MOL[i].f[n]=  0.00541032995439
all forces: n= 

s=  0 force(s,n)=  (0.00541032995439-0j)
s=  1 force(s,n)=  (0.00865396861769-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0304333319234
all forces: n= 

s=  0 force(s,n)=  (-0.0304333319234-0j)
s=  1 force(s,n)=  (-0.0327293122288-0j)
actual force: n=  59 MOL[i].f[n]=  0.0312946093509
all forces: n= 

s=  0 force(s,n)=  (0.0312946093509-0j)
s=  1 force(s,n)=  (0.0283960152547-0j)
actual force: n=  60 MOL[i].f[n]=  0.112092431953
all forces: n= 

s=  0 force(s,n)=  (0.112092431953-0j)
s=  1 force(s,n)=  (0.111899902516-0j)
actual force: n=  61 MOL[i].f[n]=  0.00487217260625
all forces: n= 

s=  0 force(s,n)=  (0.00487217260625-0j)
s=  1 force(s,n)=  (-0.0113754663689-0j)
actual force: n=  62 MOL[i].f[n]=  0.148856269043
all forces: n= 

s=  0 force(s,n)=  (0.148856269043-0j)
s=  1 force(s,n)=  (0.146968854408-0j)
actual force: n=  63 MOL[i].f[n]=  0.0284952777117
all forces: n= 

s=  0 force(s,n)=  (0.0284952777117-0j)
s=  1 force(s,n)=  (0.0252440537573-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0137330814948
all forces: n= 

s=  0 force(s,n)=  (-0.0137330814948-0j)
s=  1 force(s,n)=  (-0.00151746316143-0j)
actual force: n=  65 MOL[i].f[n]=  0.0291277053402
all forces: n= 

s=  0 force(s,n)=  (0.0291277053402-0j)
s=  1 force(s,n)=  (0.0263925735606-0j)
actual force: n=  66 MOL[i].f[n]=  -0.171671334445
all forces: n= 

s=  0 force(s,n)=  (-0.171671334445-0j)
s=  1 force(s,n)=  (-0.162284573673-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0271759255227
all forces: n= 

s=  0 force(s,n)=  (-0.0271759255227-0j)
s=  1 force(s,n)=  (-0.018828149837-0j)
actual force: n=  68 MOL[i].f[n]=  0.00530485519214
all forces: n= 

s=  0 force(s,n)=  (0.00530485519214-0j)
s=  1 force(s,n)=  (0.021093922823-0j)
actual force: n=  69 MOL[i].f[n]=  -0.00889289326351
all forces: n= 

s=  0 force(s,n)=  (-0.00889289326351-0j)
s=  1 force(s,n)=  (-0.00756596836268-0j)
actual force: n=  70 MOL[i].f[n]=  0.00136399962214
all forces: n= 

s=  0 force(s,n)=  (0.00136399962214-0j)
s=  1 force(s,n)=  (-0.00426424906294-0j)
actual force: n=  71 MOL[i].f[n]=  0.00674969737494
all forces: n= 

s=  0 force(s,n)=  (0.00674969737494-0j)
s=  1 force(s,n)=  (0.00483567172235-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00179602681688
all forces: n= 

s=  0 force(s,n)=  (-0.00179602681688-0j)
s=  1 force(s,n)=  (-0.00287436976498-0j)
actual force: n=  73 MOL[i].f[n]=  0.00570511541853
all forces: n= 

s=  0 force(s,n)=  (0.00570511541853-0j)
s=  1 force(s,n)=  (0.00519683447008-0j)
actual force: n=  74 MOL[i].f[n]=  0.0104468488847
all forces: n= 

s=  0 force(s,n)=  (0.0104468488847-0j)
s=  1 force(s,n)=  (0.0105086001508-0j)
actual force: n=  75 MOL[i].f[n]=  0.0166175338037
all forces: n= 

s=  0 force(s,n)=  (0.0166175338037-0j)
s=  1 force(s,n)=  (0.0179725720713-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00400005160424
all forces: n= 

s=  0 force(s,n)=  (-0.00400005160424-0j)
s=  1 force(s,n)=  (-0.000543357727465-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00601190588996
all forces: n= 

s=  0 force(s,n)=  (-0.00601190588996-0j)
s=  1 force(s,n)=  (-0.00536175283263-0j)
half  4.47178962406 -15.9038045071 -0.0471354509838 -113.553767599
end  4.47178962406 -16.375159017 -0.0471354509838 0.203141271606
Hopping probability matrix = 

     0.92986003    0.070139969
    0.012817479     0.98718252
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.47178962406 -16.375159017 -0.0471354509838
n= 0 D(0,1,n)=  -1.68542011545
n= 1 D(0,1,n)=  -3.89583786148
n= 2 D(0,1,n)=  0.835336473388
n= 3 D(0,1,n)=  0.0471089380995
n= 4 D(0,1,n)=  1.07058396255
n= 5 D(0,1,n)=  1.47789129798
n= 6 D(0,1,n)=  0.203976168474
n= 7 D(0,1,n)=  0.861821251636
n= 8 D(0,1,n)=  0.554828002144
n= 9 D(0,1,n)=  -1.60892474164
n= 10 D(0,1,n)=  1.57149404179
n= 11 D(0,1,n)=  1.72757776285
n= 12 D(0,1,n)=  2.39669779689
n= 13 D(0,1,n)=  -1.83386885485
n= 14 D(0,1,n)=  4.01446282608
n= 15 D(0,1,n)=  1.23958415642
n= 16 D(0,1,n)=  2.82837275516
n= 17 D(0,1,n)=  -6.3131681329
n= 18 D(0,1,n)=  0.254406477673
n= 19 D(0,1,n)=  0.696742898777
n= 20 D(0,1,n)=  -0.219585432464
n= 21 D(0,1,n)=  0.0187590754398
n= 22 D(0,1,n)=  0.115541149138
n= 23 D(0,1,n)=  -0.00335054404612
n= 24 D(0,1,n)=  -0.326930260888
n= 25 D(0,1,n)=  -1.02360636825
n= 26 D(0,1,n)=  -0.868385549723
n= 27 D(0,1,n)=  -0.151787765903
n= 28 D(0,1,n)=  0.315817438114
n= 29 D(0,1,n)=  -0.190948448658
n= 30 D(0,1,n)=  -1.49937483757
n= 31 D(0,1,n)=  -0.199038387589
n= 32 D(0,1,n)=  -0.765556445335
n= 33 D(0,1,n)=  -0.397192278779
n= 34 D(0,1,n)=  -1.57377947845
n= 35 D(0,1,n)=  -0.64234914882
n= 36 D(0,1,n)=  -0.967387461792
n= 37 D(0,1,n)=  0.984253912135
n= 38 D(0,1,n)=  0.560775927741
n= 39 D(0,1,n)=  0.487545255403
n= 40 D(0,1,n)=  -0.0210740280342
n= 41 D(0,1,n)=  0.725689540245
n= 42 D(0,1,n)=  -0.130146989526
n= 43 D(0,1,n)=  -0.0154208925207
n= 44 D(0,1,n)=  0.0709039311066
n= 45 D(0,1,n)=  0.507045805818
n= 46 D(0,1,n)=  -1.47488027774
n= 47 D(0,1,n)=  -2.20357085426
n= 48 D(0,1,n)=  4.23480876081
n= 49 D(0,1,n)=  -3.89587212723
n= 50 D(0,1,n)=  0.425098198749
n= 51 D(0,1,n)=  0.873611840341
n= 52 D(0,1,n)=  -0.139096288589
n= 53 D(0,1,n)=  0.654941715014
n= 54 D(0,1,n)=  -0.11040001299
n= 55 D(0,1,n)=  2.68066104713
n= 56 D(0,1,n)=  6.04591335906
n= 57 D(0,1,n)=  -1.44668328604
n= 58 D(0,1,n)=  2.71076240032
n= 59 D(0,1,n)=  -0.577276928426
n= 60 D(0,1,n)=  -2.35723736835
n= 61 D(0,1,n)=  1.37553112662
n= 62 D(0,1,n)=  -1.74764457068
n= 63 D(0,1,n)=  -0.00906260588879
n= 64 D(0,1,n)=  -0.559220323754
n= 65 D(0,1,n)=  0.100455183388
n= 66 D(0,1,n)=  -1.59237630353
n= 67 D(0,1,n)=  -0.286882961654
n= 68 D(0,1,n)=  -3.79905622204
n= 69 D(0,1,n)=  2.07279217469
n= 70 D(0,1,n)=  -0.319439512603
n= 71 D(0,1,n)=  0.115756879135
n= 72 D(0,1,n)=  -0.0478050625566
n= 73 D(0,1,n)=  0.0222791280237
n= 74 D(0,1,n)=  -0.0715674251148
n= 75 D(0,1,n)=  -0.00560735915501
n= 76 D(0,1,n)=  0.00415625134923
n= 77 D(0,1,n)=  0.0928286055879
v=  [0.00032742789473535783, 0.0002025632377906591, 0.0003940713055396807, -0.00076944586459960047, 0.00054643574416773097, -0.00056414817102852998, 0.00080071342043731115, -0.00034646750779539687, -0.00037230740645398727, 6.686951698580711e-05, -0.00048117021455814323, -0.00013482736546673369, 0.00015322372421119795, -0.00023580818942097289, 0.00025110783844887189, -0.0007682325547490325, -0.00017539664555287025, -0.00074937292150550406, 0.002063250915447522, -0.0010621370217919453, -0.00063404832057585645, -0.00010645561441633943, 0.0013233943997139461, -0.00044097378914033055, 0.0022293362028455157, 0.0008677746697930424, 5.0783683150278308e-05, 0.0032849228743556101, -0.00055072121640209579, 0.0005895146260855356, -0.00081898174577567156, -0.00058049864614353119, 0.00079603509410415443, -0.00070473973469695412, -6.647314488369701e-06, 0.0007639645808031559, 0.0020830100609463159, 0.00081172832161492789, -0.0017453116418128414, 2.1055709671412101e-05, -0.00036034123575000678, 6.803458412209552e-05, -0.00019221949933904563, 0.0032159658520933415, 0.0043407147739556529, -0.0004063977012337627, 0.0010184261852766009, 0.00030494187015080463, 0.0005774205065398882, -0.00052170404330358045, 7.1149296810135178e-05, -0.00011435235584935152, -0.00018917301295044196, -0.00024032384647011112, 0.00032560251368671841, 0.00026304391261333161, -0.00017724443777024447, -0.0017466650266970019, 0.0020064348614755602, -0.0007995244989221727, 4.2596745768720314e-05, -8.773151420576864e-05, -0.0001342403428186306, 0.00094017083507721923, -0.0046894475919243925, 0.0018192897774389838, 0.00037158094940276142, 0.00018976354271844613, 0.00029304776118333094, -0.0029480083367127551, 0.0022561871322812239, -0.00039927822089419143, -0.0019872181336422889, 0.00065086199627992388, 0.00046051903842360252, -0.00053364928748005536, -0.0013278238729924393, -0.0029904242168951865]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999837
Pold_max = 1.9999735
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999735
den_err = 1.9998263
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999903
Pold_max = 1.9999837
den_err = 1.9999036
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999891
Pold_max = 1.9999903
den_err = 1.9999958
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999930
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999891
Pold_max = 1.9999891
den_err = 1.9999930
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999900
Pold_max = 1.9999997
den_err = 0.39999859
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998759
Pold_max = 1.6010467
den_err = 0.31999151
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8631896
Pold_max = 1.4973044
den_err = 0.25597360
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5617557
Pold_max = 1.3745601
den_err = 0.17710703
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5469999
Pold_max = 1.3358173
den_err = 0.13929953
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5381889
Pold_max = 1.3222070
den_err = 0.11398352
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5326217
Pold_max = 1.3671656
den_err = 0.092528550
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5290253
Pold_max = 1.4013703
den_err = 0.074806847
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5266864
Pold_max = 1.4276206
den_err = 0.060343521
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5251708
Pold_max = 1.4479015
den_err = 0.048613646
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5242019
Pold_max = 1.4636585
den_err = 0.039134347
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5235985
Pold_max = 1.4759609
den_err = 0.031489887
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5232396
Pold_max = 1.4856091
den_err = 0.025333001
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5230435
Pold_max = 1.4932070
den_err = 0.020378146
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5229548
Pold_max = 1.4992135
den_err = 0.016392583
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5229354
Pold_max = 1.5039795
den_err = 0.013187613
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5229595
Pold_max = 1.5077746
den_err = 0.010610735
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5230097
Pold_max = 1.5108067
den_err = 0.0085389651
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5230739
Pold_max = 1.5132373
den_err = 0.0068732571
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5231444
Pold_max = 1.5151918
den_err = 0.0055339181
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5232161
Pold_max = 1.5167682
den_err = 0.0044568667
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5232857
Pold_max = 1.5180435
den_err = 0.0035905963
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5233513
Pold_max = 1.5190780
den_err = 0.0028972805
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5234119
Pold_max = 1.5199195
den_err = 0.0024518300
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5234671
Pold_max = 1.5206059
den_err = 0.0020827806
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5235167
Pold_max = 1.5211671
den_err = 0.0018019146
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5235610
Pold_max = 1.5216271
den_err = 0.0015646761
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5236002
Pold_max = 1.5220050
den_err = 0.0013605135
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5236349
Pold_max = 1.5223162
den_err = 0.0011847785
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5236654
Pold_max = 1.5225730
den_err = 0.0010334246
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5236921
Pold_max = 1.5227854
den_err = 0.00090295346
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5237156
Pold_max = 1.5229614
den_err = 0.00079035519
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5237361
Pold_max = 1.5231075
den_err = 0.00069305028
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5237541
Pold_max = 1.5232292
den_err = 0.00060883393
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5237698
Pold_max = 1.5233305
den_err = 0.00053582525
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5237837
Pold_max = 1.5234153
den_err = 0.00047242171
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5237958
Pold_max = 1.5234862
den_err = 0.00041725894
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5238065
Pold_max = 1.5235457
den_err = 0.00036917556
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5238159
Pold_max = 1.5235957
den_err = 0.00032718293
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5238242
Pold_max = 1.5236378
den_err = 0.00029043896
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5238316
Pold_max = 1.5236735
den_err = 0.00025822591
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5238382
Pold_max = 1.5237036
den_err = 0.00022993137
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5238441
Pold_max = 1.5237292
den_err = 0.00020503217
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5238494
Pold_max = 1.5237510
den_err = 0.00018308073
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5238541
Pold_max = 1.5237696
den_err = 0.00016421998
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5238584
Pold_max = 1.5237856
den_err = 0.00014861934
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5238623
Pold_max = 1.5237993
den_err = 0.00013463610
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5238659
Pold_max = 1.5238111
den_err = 0.00012207700
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5238692
Pold_max = 1.5238214
den_err = 0.00011077628
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5238721
Pold_max = 1.5238303
den_err = 0.00010059106
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5238749
Pold_max = 1.5238380
den_err = 9.1397696e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5238774
Pold_max = 1.5238449
den_err = 8.3088694e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5238798
Pold_max = 1.5238509
den_err = 7.5570216e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5238819
Pold_max = 1.5238562
den_err = 6.8760016e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5238839
Pold_max = 1.5238609
den_err = 6.2585738e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5238858
Pold_max = 1.5238651
den_err = 5.6983494e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5238876
Pold_max = 1.5238689
den_err = 5.1896689e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5238892
Pold_max = 1.5238723
den_err = 4.7275031e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5238908
Pold_max = 1.5238753
den_err = 4.3073703e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5238922
Pold_max = 1.5238781
den_err = 3.9252660e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5238936
Pold_max = 1.5238806
den_err = 3.5776038e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5238948
Pold_max = 1.5238830
den_err = 3.2611648e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5238960
Pold_max = 1.5238851
den_err = 2.9730543e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5238972
Pold_max = 1.5238870
den_err = 2.7106644e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5238982
Pold_max = 1.5238888
den_err = 2.4716424e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5238992
Pold_max = 1.5238905
den_err = 2.2538625e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5239001
Pold_max = 1.5238920
den_err = 2.0554015e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5239010
Pold_max = 1.5238935
den_err = 1.8745181e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5239018
Pold_max = 1.5238948
den_err = 1.7096334e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5239026
Pold_max = 1.5238960
den_err = 1.5593153e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5239034
Pold_max = 1.5238972
den_err = 1.4284275e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5239040
Pold_max = 1.5238983
den_err = 1.3259101e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5239047
Pold_max = 1.5238993
den_err = 1.2306767e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5239053
Pold_max = 1.5239002
den_err = 1.1422227e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5239059
Pold_max = 1.5239011
den_err = 1.0600766e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5239064
Pold_max = 1.5239020
den_err = 9.8379744e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8180000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7120000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -516.99779
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Excited states energies and forces, time = 3.3070000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -517.33171
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3080000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.145
actual force: n=  0 MOL[i].f[n]=  -0.0381041827013
all forces: n= 

s=  0 force(s,n)=  (-0.0381041827013-0j)
s=  1 force(s,n)=  (-0.053569378075-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0410246498384
all forces: n= 

s=  0 force(s,n)=  (-0.0410246498384-0j)
s=  1 force(s,n)=  (0.0125439905723-0j)
actual force: n=  2 MOL[i].f[n]=  0.0306623524998
all forces: n= 

s=  0 force(s,n)=  (0.0306623524998-0j)
s=  1 force(s,n)=  (0.0819400323283-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0294325437558
all forces: n= 

s=  0 force(s,n)=  (-0.0294325437558-0j)
s=  1 force(s,n)=  (0.00653322568305-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0785133872535
all forces: n= 

s=  0 force(s,n)=  (-0.0785133872535-0j)
s=  1 force(s,n)=  (-0.0509334284274-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0128684614272
all forces: n= 

s=  0 force(s,n)=  (-0.0128684614272-0j)
s=  1 force(s,n)=  (-0.0355155517973-0j)
actual force: n=  6 MOL[i].f[n]=  0.0415679365059
all forces: n= 

s=  0 force(s,n)=  (0.0415679365059-0j)
s=  1 force(s,n)=  (0.012153546662-0j)
actual force: n=  7 MOL[i].f[n]=  -0.00163779078919
all forces: n= 

s=  0 force(s,n)=  (-0.00163779078919-0j)
s=  1 force(s,n)=  (0.0126111468228-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0618788278317
all forces: n= 

s=  0 force(s,n)=  (-0.0618788278317-0j)
s=  1 force(s,n)=  (-0.000286686303329-0j)
actual force: n=  9 MOL[i].f[n]=  0.0626551632055
all forces: n= 

s=  0 force(s,n)=  (0.0626551632055-0j)
s=  1 force(s,n)=  (0.0703765533315-0j)
actual force: n=  10 MOL[i].f[n]=  0.106643048217
all forces: n= 

s=  0 force(s,n)=  (0.106643048217-0j)
s=  1 force(s,n)=  (0.0379631751723-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0133656080737
all forces: n= 

s=  0 force(s,n)=  (-0.0133656080737-0j)
s=  1 force(s,n)=  (-0.0490591917133-0j)
actual force: n=  12 MOL[i].f[n]=  0.0687920354785
all forces: n= 

s=  0 force(s,n)=  (0.0687920354785-0j)
s=  1 force(s,n)=  (0.0496896049846-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0399113592681
all forces: n= 

s=  0 force(s,n)=  (-0.0399113592681-0j)
s=  1 force(s,n)=  (-0.0391291974593-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0226461656032
all forces: n= 

s=  0 force(s,n)=  (-0.0226461656032-0j)
s=  1 force(s,n)=  (-0.0174009122539-0j)
actual force: n=  15 MOL[i].f[n]=  -0.124801809723
all forces: n= 

s=  0 force(s,n)=  (-0.124801809723-0j)
s=  1 force(s,n)=  (-0.110778227491-0j)
actual force: n=  16 MOL[i].f[n]=  0.0237694772498
all forces: n= 

s=  0 force(s,n)=  (0.0237694772498-0j)
s=  1 force(s,n)=  (-0.0207867522645-0j)
actual force: n=  17 MOL[i].f[n]=  0.0930879377863
all forces: n= 

s=  0 force(s,n)=  (0.0930879377863-0j)
s=  1 force(s,n)=  (0.047539846509-0j)
actual force: n=  18 MOL[i].f[n]=  0.046491707458
all forces: n= 

s=  0 force(s,n)=  (0.046491707458-0j)
s=  1 force(s,n)=  (0.0474321703901-0j)
actual force: n=  19 MOL[i].f[n]=  0.0569611409654
all forces: n= 

s=  0 force(s,n)=  (0.0569611409654-0j)
s=  1 force(s,n)=  (0.0572881682281-0j)
actual force: n=  20 MOL[i].f[n]=  0.0065947039363
all forces: n= 

s=  0 force(s,n)=  (0.0065947039363-0j)
s=  1 force(s,n)=  (0.0073220112133-0j)
actual force: n=  21 MOL[i].f[n]=  0.00245261883261
all forces: n= 

s=  0 force(s,n)=  (0.00245261883261-0j)
s=  1 force(s,n)=  (0.00159209797932-0j)
actual force: n=  22 MOL[i].f[n]=  0.0609433780669
all forces: n= 

s=  0 force(s,n)=  (0.0609433780669-0j)
s=  1 force(s,n)=  (0.0619812184175-0j)
actual force: n=  23 MOL[i].f[n]=  0.0480564926618
all forces: n= 

s=  0 force(s,n)=  (0.0480564926618-0j)
s=  1 force(s,n)=  (0.0484187608911-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0765643979475
all forces: n= 

s=  0 force(s,n)=  (-0.0765643979475-0j)
s=  1 force(s,n)=  (-0.0856259329974-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0549925216637
all forces: n= 

s=  0 force(s,n)=  (-0.0549925216637-0j)
s=  1 force(s,n)=  (-0.0477219113723-0j)
actual force: n=  26 MOL[i].f[n]=  0.0109068826548
all forces: n= 

s=  0 force(s,n)=  (0.0109068826548-0j)
s=  1 force(s,n)=  (0.00142723826301-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0171977016097
all forces: n= 

s=  0 force(s,n)=  (-0.0171977016097-0j)
s=  1 force(s,n)=  (-0.0183585511777-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0324843400943
all forces: n= 

s=  0 force(s,n)=  (-0.0324843400943-0j)
s=  1 force(s,n)=  (-0.0339981441602-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0299502061807
all forces: n= 

s=  0 force(s,n)=  (-0.0299502061807-0j)
s=  1 force(s,n)=  (-0.0315157316234-0j)
actual force: n=  30 MOL[i].f[n]=  0.0861756273186
all forces: n= 

s=  0 force(s,n)=  (0.0861756273186-0j)
s=  1 force(s,n)=  (0.0877981083107-0j)
actual force: n=  31 MOL[i].f[n]=  -0.028258309769
all forces: n= 

s=  0 force(s,n)=  (-0.028258309769-0j)
s=  1 force(s,n)=  (-0.0300197209712-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0979155070889
all forces: n= 

s=  0 force(s,n)=  (-0.0979155070889-0j)
s=  1 force(s,n)=  (-0.0961667017109-0j)
actual force: n=  33 MOL[i].f[n]=  0.0133309822336
all forces: n= 

s=  0 force(s,n)=  (0.0133309822336-0j)
s=  1 force(s,n)=  (0.0868398463019-0j)
actual force: n=  34 MOL[i].f[n]=  0.054375148039
all forces: n= 

s=  0 force(s,n)=  (0.054375148039-0j)
s=  1 force(s,n)=  (0.0636391583395-0j)
actual force: n=  35 MOL[i].f[n]=  0.0873525946623
all forces: n= 

s=  0 force(s,n)=  (0.0873525946623-0j)
s=  1 force(s,n)=  (0.12728718649-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0224968580082
all forces: n= 

s=  0 force(s,n)=  (-0.0224968580082-0j)
s=  1 force(s,n)=  (-0.0301863703197-0j)
actual force: n=  37 MOL[i].f[n]=  -0.00833088212823
all forces: n= 

s=  0 force(s,n)=  (-0.00833088212823-0j)
s=  1 force(s,n)=  (-0.00563275098404-0j)
actual force: n=  38 MOL[i].f[n]=  -0.00651537126601
all forces: n= 

s=  0 force(s,n)=  (-0.00651537126601-0j)
s=  1 force(s,n)=  (-0.00178699975938-0j)
actual force: n=  39 MOL[i].f[n]=  0.0312229824075
all forces: n= 

s=  0 force(s,n)=  (0.0312229824075-0j)
s=  1 force(s,n)=  (-0.0919478214485-0j)
actual force: n=  40 MOL[i].f[n]=  0.0416606818882
all forces: n= 

s=  0 force(s,n)=  (0.0416606818882-0j)
s=  1 force(s,n)=  (0.0193013060145-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0905873344698
all forces: n= 

s=  0 force(s,n)=  (-0.0905873344698-0j)
s=  1 force(s,n)=  (-0.122204338207-0j)
actual force: n=  42 MOL[i].f[n]=  0.0359650310714
all forces: n= 

s=  0 force(s,n)=  (0.0359650310714-0j)
s=  1 force(s,n)=  (0.0528070649954-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0558070439352
all forces: n= 

s=  0 force(s,n)=  (-0.0558070439352-0j)
s=  1 force(s,n)=  (-0.0544920670011-0j)
actual force: n=  44 MOL[i].f[n]=  0.00269231460215
all forces: n= 

s=  0 force(s,n)=  (0.00269231460215-0j)
s=  1 force(s,n)=  (-0.000257496354159-0j)
actual force: n=  45 MOL[i].f[n]=  0.0106063342518
all forces: n= 

s=  0 force(s,n)=  (0.0106063342518-0j)
s=  1 force(s,n)=  (0.0659431330601-0j)
actual force: n=  46 MOL[i].f[n]=  0.0245752537504
all forces: n= 

s=  0 force(s,n)=  (0.0245752537504-0j)
s=  1 force(s,n)=  (0.0381236093357-0j)
actual force: n=  47 MOL[i].f[n]=  0.0164191697386
all forces: n= 

s=  0 force(s,n)=  (0.0164191697386-0j)
s=  1 force(s,n)=  (-0.00455845602921-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0910895792264
all forces: n= 

s=  0 force(s,n)=  (-0.0910895792264-0j)
s=  1 force(s,n)=  (-0.106160849828-0j)
actual force: n=  49 MOL[i].f[n]=  0.0220030151054
all forces: n= 

s=  0 force(s,n)=  (0.0220030151054-0j)
s=  1 force(s,n)=  (0.0413223302806-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0997348319671
all forces: n= 

s=  0 force(s,n)=  (-0.0997348319671-0j)
s=  1 force(s,n)=  (-0.0959473054902-0j)
actual force: n=  51 MOL[i].f[n]=  0.0912613492866
all forces: n= 

s=  0 force(s,n)=  (0.0912613492866-0j)
s=  1 force(s,n)=  (0.0769816582664-0j)
actual force: n=  52 MOL[i].f[n]=  -0.026652821998
all forces: n= 

s=  0 force(s,n)=  (-0.026652821998-0j)
s=  1 force(s,n)=  (-0.0316275998287-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0727845740331
all forces: n= 

s=  0 force(s,n)=  (-0.0727845740331-0j)
s=  1 force(s,n)=  (-0.0554229649579-0j)
actual force: n=  54 MOL[i].f[n]=  -0.103891642573
all forces: n= 

s=  0 force(s,n)=  (-0.103891642573-0j)
s=  1 force(s,n)=  (-0.0857490978665-0j)
actual force: n=  55 MOL[i].f[n]=  0.0563709114835
all forces: n= 

s=  0 force(s,n)=  (0.0563709114835-0j)
s=  1 force(s,n)=  (0.0507521939717-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0354070391712
all forces: n= 

s=  0 force(s,n)=  (-0.0354070391712-0j)
s=  1 force(s,n)=  (-0.0560808821824-0j)
actual force: n=  57 MOL[i].f[n]=  0.0159320632713
all forces: n= 

s=  0 force(s,n)=  (0.0159320632713-0j)
s=  1 force(s,n)=  (0.0188546230555-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0404362817331
all forces: n= 

s=  0 force(s,n)=  (-0.0404362817331-0j)
s=  1 force(s,n)=  (-0.0427466027845-0j)
actual force: n=  59 MOL[i].f[n]=  0.0530665495258
all forces: n= 

s=  0 force(s,n)=  (0.0530665495258-0j)
s=  1 force(s,n)=  (0.0503598627166-0j)
actual force: n=  60 MOL[i].f[n]=  0.114814745427
all forces: n= 

s=  0 force(s,n)=  (0.114814745427-0j)
s=  1 force(s,n)=  (0.116034983685-0j)
actual force: n=  61 MOL[i].f[n]=  0.00408056295336
all forces: n= 

s=  0 force(s,n)=  (0.00408056295336-0j)
s=  1 force(s,n)=  (-0.0109523073662-0j)
actual force: n=  62 MOL[i].f[n]=  0.151454953927
all forces: n= 

s=  0 force(s,n)=  (0.151454953927-0j)
s=  1 force(s,n)=  (0.150047571731-0j)
actual force: n=  63 MOL[i].f[n]=  0.0162996166297
all forces: n= 

s=  0 force(s,n)=  (0.0162996166297-0j)
s=  1 force(s,n)=  (0.0137378014798-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0130485109835
all forces: n= 

s=  0 force(s,n)=  (-0.0130485109835-0j)
s=  1 force(s,n)=  (-0.00221990508167-0j)
actual force: n=  65 MOL[i].f[n]=  0.0243372632228
all forces: n= 

s=  0 force(s,n)=  (0.0243372632228-0j)
s=  1 force(s,n)=  (0.0223215840964-0j)
actual force: n=  66 MOL[i].f[n]=  -0.172689312233
all forces: n= 

s=  0 force(s,n)=  (-0.172689312233-0j)
s=  1 force(s,n)=  (-0.164461884548-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0270545070897
all forces: n= 

s=  0 force(s,n)=  (-0.0270545070897-0j)
s=  1 force(s,n)=  (-0.0206603121-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0255273906481
all forces: n= 

s=  0 force(s,n)=  (-0.0255273906481-0j)
s=  1 force(s,n)=  (-0.013643873568-0j)
actual force: n=  69 MOL[i].f[n]=  0.0340942680517
all forces: n= 

s=  0 force(s,n)=  (0.0340942680517-0j)
s=  1 force(s,n)=  (0.0352383044395-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00491312766146
all forces: n= 

s=  0 force(s,n)=  (-0.00491312766146-0j)
s=  1 force(s,n)=  (-0.0098549129842-0j)
actual force: n=  71 MOL[i].f[n]=  0.0206413200946
all forces: n= 

s=  0 force(s,n)=  (0.0206413200946-0j)
s=  1 force(s,n)=  (0.0187547800059-0j)
actual force: n=  72 MOL[i].f[n]=  0.00221520590348
all forces: n= 

s=  0 force(s,n)=  (0.00221520590348-0j)
s=  1 force(s,n)=  (0.0011889969789-0j)
actual force: n=  73 MOL[i].f[n]=  0.00349916240543
all forces: n= 

s=  0 force(s,n)=  (0.00349916240543-0j)
s=  1 force(s,n)=  (0.00335789000567-0j)
actual force: n=  74 MOL[i].f[n]=  0.0119082886422
all forces: n= 

s=  0 force(s,n)=  (0.0119082886422-0j)
s=  1 force(s,n)=  (0.0117725387514-0j)
actual force: n=  75 MOL[i].f[n]=  0.00239036044463
all forces: n= 

s=  0 force(s,n)=  (0.00239036044463-0j)
s=  1 force(s,n)=  (0.00363639414843-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00181624591857
all forces: n= 

s=  0 force(s,n)=  (-0.00181624591857-0j)
s=  1 force(s,n)=  (0.00189142562464-0j)
actual force: n=  77 MOL[i].f[n]=  0.0120004938063
all forces: n= 

s=  0 force(s,n)=  (0.0120004938063-0j)
s=  1 force(s,n)=  (0.0126556789544-0j)
half  4.45640070676 -16.8465135268 -0.0294325437558 -113.547801856
end  4.45640070676 -17.1408389644 -0.0294325437558 0.197532276595
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.45640070676 -17.1408389644 -0.0294325437558
n= 0 D(0,1,n)=  -1.7656591176
n= 1 D(0,1,n)=  -3.17817309339
n= 2 D(0,1,n)=  -0.391959402188
n= 3 D(0,1,n)=  -0.214346146891
n= 4 D(0,1,n)=  1.06999692367
n= 5 D(0,1,n)=  1.32121721947
n= 6 D(0,1,n)=  2.3995135734
n= 7 D(0,1,n)=  -0.387720353084
n= 8 D(0,1,n)=  -0.19071016783
n= 9 D(0,1,n)=  -4.38641640486
n= 10 D(0,1,n)=  -0.128676940277
n= 11 D(0,1,n)=  0.061698903228
n= 12 D(0,1,n)=  2.76955404857
n= 13 D(0,1,n)=  0.0491030530035
n= 14 D(0,1,n)=  6.64295336054
n= 15 D(0,1,n)=  0.284375628241
n= 16 D(0,1,n)=  2.43891882155
n= 17 D(0,1,n)=  -7.84874946824
n= 18 D(0,1,n)=  0.186773951503
n= 19 D(0,1,n)=  0.422761006089
n= 20 D(0,1,n)=  -0.381318774449
n= 21 D(0,1,n)=  0.021045305071
n= 22 D(0,1,n)=  0.114457642972
n= 23 D(0,1,n)=  -0.0216961908328
n= 24 D(0,1,n)=  0.416758475132
n= 25 D(0,1,n)=  -0.587133213634
n= 26 D(0,1,n)=  -0.403868183432
n= 27 D(0,1,n)=  0.127129983907
n= 28 D(0,1,n)=  -0.129957451852
n= 29 D(0,1,n)=  0.110158938498
n= 30 D(0,1,n)=  1.36265466479
n= 31 D(0,1,n)=  -0.0904637007252
n= 32 D(0,1,n)=  0.82500753491
n= 33 D(0,1,n)=  -2.26332326674
n= 34 D(0,1,n)=  0.960546122265
n= 35 D(0,1,n)=  -1.35097630342
n= 36 D(0,1,n)=  0.260210112133
n= 37 D(0,1,n)=  -0.206378865643
n= 38 D(0,1,n)=  -0.22153986524
n= 39 D(0,1,n)=  3.83621571673
n= 40 D(0,1,n)=  -0.913532330604
n= 41 D(0,1,n)=  -0.937321544872
n= 42 D(0,1,n)=  0.0169048039853
n= 43 D(0,1,n)=  -0.0356837034149
n= 44 D(0,1,n)=  0.00243313398745
n= 45 D(0,1,n)=  -0.153185504496
n= 46 D(0,1,n)=  -0.169305149847
n= 47 D(0,1,n)=  3.06331927043
n= 48 D(0,1,n)=  -2.08358808654
n= 49 D(0,1,n)=  -0.0726393124918
n= 50 D(0,1,n)=  -0.882569670375
n= 51 D(0,1,n)=  -0.856890193525
n= 52 D(0,1,n)=  1.7953292636
n= 53 D(0,1,n)=  -0.624423690613
n= 54 D(0,1,n)=  -0.295912086589
n= 55 D(0,1,n)=  -0.77242510938
n= 56 D(0,1,n)=  0.931724492192
n= 57 D(0,1,n)=  -2.41733592901
n= 58 D(0,1,n)=  -0.0548940146064
n= 59 D(0,1,n)=  -0.74268624702
n= 60 D(0,1,n)=  1.0672945537
n= 61 D(0,1,n)=  -0.360317870096
n= 62 D(0,1,n)=  -0.781143286361
n= 63 D(0,1,n)=  -0.102844204746
n= 64 D(0,1,n)=  -0.658629224319
n= 65 D(0,1,n)=  0.235022663027
n= 66 D(0,1,n)=  0.791437092668
n= 67 D(0,1,n)=  0.239783790644
n= 68 D(0,1,n)=  1.33889052991
n= 69 D(0,1,n)=  1.06882935323
n= 70 D(0,1,n)=  0.678525704491
n= 71 D(0,1,n)=  0.132643860318
n= 72 D(0,1,n)=  -0.000968595002887
n= 73 D(0,1,n)=  -0.00720406515192
n= 74 D(0,1,n)=  -0.0551098742389
n= 75 D(0,1,n)=  -0.0682277270608
n= 76 D(0,1,n)=  -0.016287929767
n= 77 D(0,1,n)=  0.169002762611
v=  [0.00029262056708644004, 0.00016508812804215387, 0.00042208068598782332, -0.0007963318419758681, 0.00047471550241942378, -0.0005759032257621799, 0.00083868481053353961, -0.00034796359343687968, -0.00042883234629461292, 0.00012410362201011177, -0.00038375415003183883, -0.00014703655266003784, 0.00021606372624734276, -0.0002722663328706828, 0.00023042106733186293, -0.00088223624605672523, -0.00015368375410571643, -0.00066433915038148765, 0.0025693161146601259, -0.00044211137149554057, -0.00056226454786142618, -7.9758702085541347e-05, 0.0019867669547006263, 8.2124196760197953e-05, 0.0013959278507242167, 0.00026917756608226077, 0.00016950579608788043, 0.0030977247960967493, -0.00090431532898558654, 0.00026350472268549772, 0.00011904545070141947, -0.00088809214925519983, -0.00026978144201078179, -0.00069429743175092708, 3.5945328619878904e-05, 0.00083238881546204087, 0.0018381303275042881, 0.00072104613861167198, -0.0018162318733542749, 4.5513010376235674e-05, -0.00032770797185456649, -2.9234573058291289e-06, 0.00019926215640040255, 0.002608502621537221, 0.0043700207900168675, -0.00039670904961380712, 0.0010408751357251598, 0.00031994041834943534, 0.00049421219173647192, -0.00050160477593336097, -1.99562650517536e-05, -3.0987132897283097e-05, -0.00021351977601644158, -0.00030681094412071745, 0.00023069979732691899, 0.00031453749276059609, -0.00020958798449242255, -0.0015732435024270071, 0.0015662833572711444, -0.00022189172469974433, 0.00014747747485641249, -8.4004010251066344e-05, 4.1104058829516767e-06, 0.0011175932010820246, -0.004831481465733963, 0.0020842024389555029, 0.00021383308430700032, 0.00016504984921051998, 0.00026972905474959561, -0.0025768900556912408, 0.0022027074245075978, -0.00017459613591976671, -0.0019631054761784696, 0.00068895060211097156, 0.00059014151936711114, -0.00050763006167097357, -0.0013475938255895141, -0.0028597980768636467]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999830
Pold_max = 1.9999720
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999720
den_err = 1.9998289
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999896
Pold_max = 1.9999830
den_err = 1.9999056
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999884
Pold_max = 1.9999896
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999932
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999884
Pold_max = 1.9999884
den_err = 1.9999932
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999906
Pold_max = 1.9999997
den_err = 0.39999864
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998674
Pold_max = 1.6010357
den_err = 0.31999096
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8381223
Pold_max = 1.4960054
den_err = 0.25597173
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5681473
Pold_max = 1.3768031
den_err = 0.17211143
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5539424
Pold_max = 1.3364931
den_err = 0.13984029
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5455638
Pold_max = 1.3242605
den_err = 0.11452229
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5403563
Pold_max = 1.3701969
den_err = 0.093012993
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5370632
Pold_max = 1.4052703
den_err = 0.075222746
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5349814
Pold_max = 1.4322875
den_err = 0.060692472
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5336845
Pold_max = 1.4532426
den_err = 0.048902926
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5329024
Pold_max = 1.4695904
den_err = 0.039372640
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5324590
Pold_max = 1.4824092
den_err = 0.031685555
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5322377
Pold_max = 1.4925078
den_err = 0.025493472
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5321604
Pold_max = 1.5004981
den_err = 0.020509756
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5321746
Pold_max = 1.5068460
den_err = 0.016500629
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5322447
Pold_max = 1.5119089
den_err = 0.013276461
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5323470
Pold_max = 1.5159620
den_err = 0.010683962
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5324655
Pold_max = 1.5192186
den_err = 0.0085994845
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5325898
Pold_max = 1.5218442
den_err = 0.0069234352
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5327132
Pold_max = 1.5239685
den_err = 0.0055756733
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5328317
Pold_max = 1.5256927
den_err = 0.0044917523
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5329427
Pold_max = 1.5270968
den_err = 0.0036198695
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5330452
Pold_max = 1.5282438
den_err = 0.0029183967
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5331385
Pold_max = 1.5291836
den_err = 0.0024398815
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5332230
Pold_max = 1.5299559
den_err = 0.0020710771
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5332988
Pold_max = 1.5305924
den_err = 0.0017647841
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5333665
Pold_max = 1.5311185
den_err = 0.0015308525
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5334269
Pold_max = 1.5315546
den_err = 0.0013301311
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5334805
Pold_max = 1.5319170
den_err = 0.0011574246
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5335281
Pold_max = 1.5322190
den_err = 0.0010087433
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5335703
Pold_max = 1.5324713
den_err = 0.00088063732
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5336076
Pold_max = 1.5326826
den_err = 0.00077013844
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5336408
Pold_max = 1.5328602
den_err = 0.00067470241
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5336701
Pold_max = 1.5330096
den_err = 0.00059215450
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5336962
Pold_max = 1.5331359
den_err = 0.00052063943
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5337194
Pold_max = 1.5332427
den_err = 0.00045857649
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5337401
Pold_max = 1.5333334
den_err = 0.00040461996
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5337585
Pold_max = 1.5334106
den_err = 0.00035762444
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5337750
Pold_max = 1.5334765
den_err = 0.00031661499
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5337897
Pold_max = 1.5335329
den_err = 0.00028076137
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5338030
Pold_max = 1.5335813
den_err = 0.00024935605
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5338149
Pold_max = 1.5336230
den_err = 0.00022179550
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5338257
Pold_max = 1.5336590
den_err = 0.00019756428
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5338354
Pold_max = 1.5336902
den_err = 0.00017738738
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5338442
Pold_max = 1.5337173
den_err = 0.00016028080
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5338522
Pold_max = 1.5337409
den_err = 0.00014498975
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5338595
Pold_max = 1.5337616
den_err = 0.00013129055
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5338662
Pold_max = 1.5337797
den_err = 0.00011899226
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5338722
Pold_max = 1.5337956
den_err = 0.00010793119
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5338778
Pold_max = 1.5338097
den_err = 9.7966348e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5338829
Pold_max = 1.5338222
den_err = 8.8975749e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5338877
Pold_max = 1.5338334
den_err = 8.0853409e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5338920
Pold_max = 1.5338433
den_err = 7.3506852e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5338960
Pold_max = 1.5338522
den_err = 6.6855066e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5338997
Pold_max = 1.5338601
den_err = 6.0826812e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5339031
Pold_max = 1.5338673
den_err = 5.5359217e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5339063
Pold_max = 1.5338738
den_err = 5.0396612e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5339092
Pold_max = 1.5338796
den_err = 4.5889544e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5339120
Pold_max = 1.5338850
den_err = 4.1793966e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5339145
Pold_max = 1.5338898
den_err = 3.8070536e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5339169
Pold_max = 1.5338943
den_err = 3.4684032e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5339190
Pold_max = 1.5338983
den_err = 3.1602854e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5339211
Pold_max = 1.5339020
den_err = 2.8798595e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5339230
Pold_max = 1.5339054
den_err = 2.6245672e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5339248
Pold_max = 1.5339086
den_err = 2.3921013e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5339264
Pold_max = 1.5339114
den_err = 2.1803777e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5339280
Pold_max = 1.5339141
den_err = 1.9875120e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5339294
Pold_max = 1.5339166
den_err = 1.8117980e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5339307
Pold_max = 1.5339188
den_err = 1.6516898e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5339320
Pold_max = 1.5339210
den_err = 1.5057852e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5339332
Pold_max = 1.5339229
den_err = 1.3917733e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5339342
Pold_max = 1.5339247
den_err = 1.2892665e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5339353
Pold_max = 1.5339264
den_err = 1.1942670e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5339362
Pold_max = 1.5339280
den_err = 1.1062342e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5339371
Pold_max = 1.5339294
den_err = 1.0246646e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5339379
Pold_max = 1.5339308
den_err = 9.4908988e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8170000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.8840000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -516.78550
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.17200000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Excited states energies and forces, time = 3.8220000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -517.12664
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.17200000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.17100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.17200000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.17100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 4.1810000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  18.704
actual force: n=  0 MOL[i].f[n]=  -0.0209055960733
all forces: n= 

s=  0 force(s,n)=  (-0.0209055960733-0j)
s=  1 force(s,n)=  (-0.029426275787-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0416261585685
all forces: n= 

s=  0 force(s,n)=  (-0.0416261585685-0j)
s=  1 force(s,n)=  (0.0195406202005-0j)
actual force: n=  2 MOL[i].f[n]=  0.0116087720369
all forces: n= 

s=  0 force(s,n)=  (0.0116087720369-0j)
s=  1 force(s,n)=  (0.0631679272353-0j)
actual force: n=  3 MOL[i].f[n]=  -0.00817792098977
all forces: n= 

s=  0 force(s,n)=  (-0.00817792098977-0j)
s=  1 force(s,n)=  (0.0122838425474-0j)
actual force: n=  4 MOL[i].f[n]=  -0.05174758789
all forces: n= 

s=  0 force(s,n)=  (-0.05174758789-0j)
s=  1 force(s,n)=  (-0.0320612970445-0j)
actual force: n=  5 MOL[i].f[n]=  0.00189127301196
all forces: n= 

s=  0 force(s,n)=  (0.00189127301196-0j)
s=  1 force(s,n)=  (-0.0140707020266-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0036452052633
all forces: n= 

s=  0 force(s,n)=  (-0.0036452052633-0j)
s=  1 force(s,n)=  (-0.0173429118485-0j)
actual force: n=  7 MOL[i].f[n]=  -0.00467009548491
all forces: n= 

s=  0 force(s,n)=  (-0.00467009548491-0j)
s=  1 force(s,n)=  (0.0238508623752-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0330946587319
all forces: n= 

s=  0 force(s,n)=  (-0.0330946587319-0j)
s=  1 force(s,n)=  (0.0274743177245-0j)
actual force: n=  9 MOL[i].f[n]=  0.0806014023895
all forces: n= 

s=  0 force(s,n)=  (0.0806014023895-0j)
s=  1 force(s,n)=  (0.0820311146417-0j)
actual force: n=  10 MOL[i].f[n]=  0.117798181757
all forces: n= 

s=  0 force(s,n)=  (0.117798181757-0j)
s=  1 force(s,n)=  (0.0378004696771-0j)
actual force: n=  11 MOL[i].f[n]=  0.00138209763004
all forces: n= 

s=  0 force(s,n)=  (0.00138209763004-0j)
s=  1 force(s,n)=  (-0.0274359823987-0j)
actual force: n=  12 MOL[i].f[n]=  0.0631109313496
all forces: n= 

s=  0 force(s,n)=  (0.0631109313496-0j)
s=  1 force(s,n)=  (0.0588421731099-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0468041057675
all forces: n= 

s=  0 force(s,n)=  (-0.0468041057675-0j)
s=  1 force(s,n)=  (-0.0397607262217-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0299924825297
all forces: n= 

s=  0 force(s,n)=  (-0.0299924825297-0j)
s=  1 force(s,n)=  (-0.0316781899072-0j)
actual force: n=  15 MOL[i].f[n]=  -0.099184713475
all forces: n= 

s=  0 force(s,n)=  (-0.099184713475-0j)
s=  1 force(s,n)=  (-0.0976237560406-0j)
actual force: n=  16 MOL[i].f[n]=  0.0472682832169
all forces: n= 

s=  0 force(s,n)=  (0.0472682832169-0j)
s=  1 force(s,n)=  (-0.00708611976349-0j)
actual force: n=  17 MOL[i].f[n]=  0.100399951143
all forces: n= 

s=  0 force(s,n)=  (0.100399951143-0j)
s=  1 force(s,n)=  (0.0509037837655-0j)
actual force: n=  18 MOL[i].f[n]=  0.0219954816798
all forces: n= 

s=  0 force(s,n)=  (0.0219954816798-0j)
s=  1 force(s,n)=  (0.0234344703288-0j)
actual force: n=  19 MOL[i].f[n]=  0.0409853064455
all forces: n= 

s=  0 force(s,n)=  (0.0409853064455-0j)
s=  1 force(s,n)=  (0.04097786239-0j)
actual force: n=  20 MOL[i].f[n]=  0.01125156519
all forces: n= 

s=  0 force(s,n)=  (0.01125156519-0j)
s=  1 force(s,n)=  (0.0124283294457-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00247831139058
all forces: n= 

s=  0 force(s,n)=  (-0.00247831139058-0j)
s=  1 force(s,n)=  (-0.00317150395615-0j)
actual force: n=  22 MOL[i].f[n]=  0.0390188754641
all forces: n= 

s=  0 force(s,n)=  (0.0390188754641-0j)
s=  1 force(s,n)=  (0.040140007399-0j)
actual force: n=  23 MOL[i].f[n]=  0.0299123719305
all forces: n= 

s=  0 force(s,n)=  (0.0299123719305-0j)
s=  1 force(s,n)=  (0.0304673347697-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0995628757391
all forces: n= 

s=  0 force(s,n)=  (-0.0995628757391-0j)
s=  1 force(s,n)=  (-0.1102973428-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0683126860272
all forces: n= 

s=  0 force(s,n)=  (-0.0683126860272-0j)
s=  1 force(s,n)=  (-0.0589296527102-0j)
actual force: n=  26 MOL[i].f[n]=  0.0021930443684
all forces: n= 

s=  0 force(s,n)=  (0.0021930443684-0j)
s=  1 force(s,n)=  (-0.00908476061659-0j)
actual force: n=  27 MOL[i].f[n]=  -0.01991117504
all forces: n= 

s=  0 force(s,n)=  (-0.01991117504-0j)
s=  1 force(s,n)=  (-0.0206587433002-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0327912690706
all forces: n= 

s=  0 force(s,n)=  (-0.0327912690706-0j)
s=  1 force(s,n)=  (-0.0348986466647-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0282723205937
all forces: n= 

s=  0 force(s,n)=  (-0.0282723205937-0j)
s=  1 force(s,n)=  (-0.0297231095694-0j)
actual force: n=  30 MOL[i].f[n]=  0.0772984816783
all forces: n= 

s=  0 force(s,n)=  (0.0772984816783-0j)
s=  1 force(s,n)=  (0.0789004706906-0j)
actual force: n=  31 MOL[i].f[n]=  -0.0258919859303
all forces: n= 

s=  0 force(s,n)=  (-0.0258919859303-0j)
s=  1 force(s,n)=  (-0.0276888037292-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0889083898308
all forces: n= 

s=  0 force(s,n)=  (-0.0889083898308-0j)
s=  1 force(s,n)=  (-0.0871648920915-0j)
actual force: n=  33 MOL[i].f[n]=  0.0478597991735
all forces: n= 

s=  0 force(s,n)=  (0.0478597991735-0j)
s=  1 force(s,n)=  (0.121250293212-0j)
actual force: n=  34 MOL[i].f[n]=  0.0552210027882
all forces: n= 

s=  0 force(s,n)=  (0.0552210027882-0j)
s=  1 force(s,n)=  (0.0642084265842-0j)
actual force: n=  35 MOL[i].f[n]=  0.0508982357853
all forces: n= 

s=  0 force(s,n)=  (0.0508982357853-0j)
s=  1 force(s,n)=  (0.0988990449686-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0233826709236
all forces: n= 

s=  0 force(s,n)=  (-0.0233826709236-0j)
s=  1 force(s,n)=  (-0.0311646191961-0j)
actual force: n=  37 MOL[i].f[n]=  -0.014778837598
all forces: n= 

s=  0 force(s,n)=  (-0.014778837598-0j)
s=  1 force(s,n)=  (-0.0127362835184-0j)
actual force: n=  38 MOL[i].f[n]=  -0.00377577266775
all forces: n= 

s=  0 force(s,n)=  (-0.00377577266775-0j)
s=  1 force(s,n)=  (0.000292613857363-0j)
actual force: n=  39 MOL[i].f[n]=  -0.00480061600343
all forces: n= 

s=  0 force(s,n)=  (-0.00480061600343-0j)
s=  1 force(s,n)=  (-0.12832127661-0j)
actual force: n=  40 MOL[i].f[n]=  0.101655122502
all forces: n= 

s=  0 force(s,n)=  (0.101655122502-0j)
s=  1 force(s,n)=  (0.0795043952387-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0689918434671
all forces: n= 

s=  0 force(s,n)=  (-0.0689918434671-0j)
s=  1 force(s,n)=  (-0.110831456949-0j)
actual force: n=  42 MOL[i].f[n]=  0.0654795061032
all forces: n= 

s=  0 force(s,n)=  (0.0654795061032-0j)
s=  1 force(s,n)=  (0.0818404859173-0j)
actual force: n=  43 MOL[i].f[n]=  -0.113368916888
all forces: n= 

s=  0 force(s,n)=  (-0.113368916888-0j)
s=  1 force(s,n)=  (-0.111366151035-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00647513129398
all forces: n= 

s=  0 force(s,n)=  (-0.00647513129398-0j)
s=  1 force(s,n)=  (-0.00857663195719-0j)
actual force: n=  45 MOL[i].f[n]=  0.0420625535086
all forces: n= 

s=  0 force(s,n)=  (0.0420625535086-0j)
s=  1 force(s,n)=  (0.0939199394091-0j)
actual force: n=  46 MOL[i].f[n]=  0.0189381834174
all forces: n= 

s=  0 force(s,n)=  (0.0189381834174-0j)
s=  1 force(s,n)=  (0.0343208022352-0j)
actual force: n=  47 MOL[i].f[n]=  0.00101292116476
all forces: n= 

s=  0 force(s,n)=  (0.00101292116476-0j)
s=  1 force(s,n)=  (-0.0163388692057-0j)
actual force: n=  48 MOL[i].f[n]=  -0.127327995879
all forces: n= 

s=  0 force(s,n)=  (-0.127327995879-0j)
s=  1 force(s,n)=  (-0.141491364041-0j)
actual force: n=  49 MOL[i].f[n]=  0.0369855460617
all forces: n= 

s=  0 force(s,n)=  (0.0369855460617-0j)
s=  1 force(s,n)=  (0.0544273576792-0j)
actual force: n=  50 MOL[i].f[n]=  -0.116706224338
all forces: n= 

s=  0 force(s,n)=  (-0.116706224338-0j)
s=  1 force(s,n)=  (-0.114714779723-0j)
actual force: n=  51 MOL[i].f[n]=  0.109258516794
all forces: n= 

s=  0 force(s,n)=  (0.109258516794-0j)
s=  1 force(s,n)=  (0.0968057673334-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0279507292634
all forces: n= 

s=  0 force(s,n)=  (-0.0279507292634-0j)
s=  1 force(s,n)=  (-0.0324908358485-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0506161158783
all forces: n= 

s=  0 force(s,n)=  (-0.0506161158783-0j)
s=  1 force(s,n)=  (-0.034560145775-0j)
actual force: n=  54 MOL[i].f[n]=  -0.128303110653
all forces: n= 

s=  0 force(s,n)=  (-0.128303110653-0j)
s=  1 force(s,n)=  (-0.111602695813-0j)
actual force: n=  55 MOL[i].f[n]=  0.0612529190545
all forces: n= 

s=  0 force(s,n)=  (0.0612529190545-0j)
s=  1 force(s,n)=  (0.0554510660099-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0342827487545
all forces: n= 

s=  0 force(s,n)=  (-0.0342827487545-0j)
s=  1 force(s,n)=  (-0.0527069298716-0j)
actual force: n=  57 MOL[i].f[n]=  0.0237582288618
all forces: n= 

s=  0 force(s,n)=  (0.0237582288618-0j)
s=  1 force(s,n)=  (0.0263168790144-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0474182188895
all forces: n= 

s=  0 force(s,n)=  (-0.0474182188895-0j)
s=  1 force(s,n)=  (-0.0495885603678-0j)
actual force: n=  59 MOL[i].f[n]=  0.0648813029294
all forces: n= 

s=  0 force(s,n)=  (0.0648813029294-0j)
s=  1 force(s,n)=  (0.0624969873101-0j)
actual force: n=  60 MOL[i].f[n]=  0.111829980666
all forces: n= 

s=  0 force(s,n)=  (0.111829980666-0j)
s=  1 force(s,n)=  (0.115087873483-0j)
actual force: n=  61 MOL[i].f[n]=  0.00518648464558
all forces: n= 

s=  0 force(s,n)=  (0.00518648464558-0j)
s=  1 force(s,n)=  (-0.00889576306683-0j)
actual force: n=  62 MOL[i].f[n]=  0.150364425465
all forces: n= 

s=  0 force(s,n)=  (0.150364425465-0j)
s=  1 force(s,n)=  (0.149168370258-0j)
actual force: n=  63 MOL[i].f[n]=  -0.000755051038815
all forces: n= 

s=  0 force(s,n)=  (-0.000755051038815-0j)
s=  1 force(s,n)=  (-0.00273256472205-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0115950445524
all forces: n= 

s=  0 force(s,n)=  (-0.0115950445524-0j)
s=  1 force(s,n)=  (-0.00213577796668-0j)
actual force: n=  65 MOL[i].f[n]=  0.0176050984438
all forces: n= 

s=  0 force(s,n)=  (0.0176050984438-0j)
s=  1 force(s,n)=  (0.016300007073-0j)
actual force: n=  66 MOL[i].f[n]=  -0.163343181941
all forces: n= 

s=  0 force(s,n)=  (-0.163343181941-0j)
s=  1 force(s,n)=  (-0.156609668456-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0276807364589
all forces: n= 

s=  0 force(s,n)=  (-0.0276807364589-0j)
s=  1 force(s,n)=  (-0.0228162810709-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0545540698788
all forces: n= 

s=  0 force(s,n)=  (-0.0545540698788-0j)
s=  1 force(s,n)=  (-0.0455035542044-0j)
actual force: n=  69 MOL[i].f[n]=  0.0657137413141
all forces: n= 

s=  0 force(s,n)=  (0.0657137413141-0j)
s=  1 force(s,n)=  (0.0667318128654-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0107960464562
all forces: n= 

s=  0 force(s,n)=  (-0.0107960464562-0j)
s=  1 force(s,n)=  (-0.0149954079128-0j)
actual force: n=  71 MOL[i].f[n]=  0.0297687379561
all forces: n= 

s=  0 force(s,n)=  (0.0297687379561-0j)
s=  1 force(s,n)=  (0.0279287473153-0j)
actual force: n=  72 MOL[i].f[n]=  0.00608190749673
all forces: n= 

s=  0 force(s,n)=  (0.00608190749673-0j)
s=  1 force(s,n)=  (0.00517575804035-0j)
actual force: n=  73 MOL[i].f[n]=  0.00135489809011
all forces: n= 

s=  0 force(s,n)=  (0.00135489809011-0j)
s=  1 force(s,n)=  (0.00154433516904-0j)
actual force: n=  74 MOL[i].f[n]=  0.0130283287791
all forces: n= 

s=  0 force(s,n)=  (0.0130283287791-0j)
s=  1 force(s,n)=  (0.0127353472003-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0132721066062
all forces: n= 

s=  0 force(s,n)=  (-0.0132721066062-0j)
s=  1 force(s,n)=  (-0.0121781580236-0j)
actual force: n=  76 MOL[i].f[n]=  -0.000232384597984
all forces: n= 

s=  0 force(s,n)=  (-0.000232384597984-0j)
s=  1 force(s,n)=  (0.00368410196338-0j)
actual force: n=  77 MOL[i].f[n]=  0.0294716321304
all forces: n= 

s=  0 force(s,n)=  (0.0294716321304-0j)
s=  1 force(s,n)=  (0.0301271933734-0j)
half  4.44047406993 -17.4351644019 -0.00817792098977 -113.539021376
end  4.44047406993 -17.5169436118 -0.00817792098977 0.189309024428
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.44047406993 -17.5169436118 -0.00817792098977
n= 0 D(0,1,n)=  -1.82424496484
n= 1 D(0,1,n)=  -2.00133323582
n= 2 D(0,1,n)=  -0.31882769239
n= 3 D(0,1,n)=  -0.298897269461
n= 4 D(0,1,n)=  0.846991206771
n= 5 D(0,1,n)=  1.63988605322
n= 6 D(0,1,n)=  0.380999074478
n= 7 D(0,1,n)=  0.23571640944
n= 8 D(0,1,n)=  -0.961285977083
n= 9 D(0,1,n)=  -3.70396626193
n= 10 D(0,1,n)=  0.347515264369
n= 11 D(0,1,n)=  -0.0926225821268
n= 12 D(0,1,n)=  2.17832396802
n= 13 D(0,1,n)=  -0.316942634813
n= 14 D(0,1,n)=  5.06191733864
n= 15 D(0,1,n)=  2.4732747353
n= 16 D(0,1,n)=  0.924774924002
n= 17 D(0,1,n)=  -4.15280385387
n= 18 D(0,1,n)=  0.187273795306
n= 19 D(0,1,n)=  0.499635694205
n= 20 D(0,1,n)=  -0.269738155298
n= 21 D(0,1,n)=  0.011754000896
n= 22 D(0,1,n)=  0.032746463392
n= 23 D(0,1,n)=  -0.000787850003265
n= 24 D(0,1,n)=  0.333540485835
n= 25 D(0,1,n)=  -0.484316525672
n= 26 D(0,1,n)=  -0.288242610526
n= 27 D(0,1,n)=  0.0264663232582
n= 28 D(0,1,n)=  -0.105452644652
n= 29 D(0,1,n)=  0.0419041399816
n= 30 D(0,1,n)=  -0.981959233825
n= 31 D(0,1,n)=  0.368466055715
n= 32 D(0,1,n)=  -0.852181786561
n= 33 D(0,1,n)=  0.153741621059
n= 34 D(0,1,n)=  -0.528880308688
n= 35 D(0,1,n)=  -0.826807271395
n= 36 D(0,1,n)=  -0.267179700961
n= 37 D(0,1,n)=  0.502406148031
n= 38 D(0,1,n)=  0.291254451993
n= 39 D(0,1,n)=  1.9753928568
n= 40 D(0,1,n)=  0.0186186604331
n= 41 D(0,1,n)=  -0.601819434927
n= 42 D(0,1,n)=  -0.0694068477928
n= 43 D(0,1,n)=  -0.0800181827308
n= 44 D(0,1,n)=  0.00113504510185
n= 45 D(0,1,n)=  0.0920020551837
n= 46 D(0,1,n)=  0.0298495831868
n= 47 D(0,1,n)=  2.11010137729
n= 48 D(0,1,n)=  1.87402881804
n= 49 D(0,1,n)=  -0.0665071045487
n= 50 D(0,1,n)=  0.172885400029
n= 51 D(0,1,n)=  1.75358973547
n= 52 D(0,1,n)=  -0.721961081758
n= 53 D(0,1,n)=  -1.94508538449
n= 54 D(0,1,n)=  3.94616486448
n= 55 D(0,1,n)=  -1.44603057174
n= 56 D(0,1,n)=  1.0057137174
n= 57 D(0,1,n)=  -1.54795151961
n= 58 D(0,1,n)=  0.643424589972
n= 59 D(0,1,n)=  -0.286837038388
n= 60 D(0,1,n)=  -0.731762982046
n= 61 D(0,1,n)=  -0.466700495952
n= 62 D(0,1,n)=  0.362984431923
n= 63 D(0,1,n)=  -0.448210732178
n= 64 D(0,1,n)=  0.763697906884
n= 65 D(0,1,n)=  0.70886145401
n= 66 D(0,1,n)=  -1.68414999282
n= 67 D(0,1,n)=  -0.240000326475
n= 68 D(0,1,n)=  -0.0183113749973
n= 69 D(0,1,n)=  -3.82954532462
n= 70 D(0,1,n)=  1.2889160056
n= 71 D(0,1,n)=  -0.794456049363
n= 72 D(0,1,n)=  0.0157744320226
n= 73 D(0,1,n)=  -0.00406149466589
n= 74 D(0,1,n)=  0.0072366092003
n= 75 D(0,1,n)=  -0.0150519360645
n= 76 D(0,1,n)=  -0.0405543044793
n= 77 D(0,1,n)=  0.00592704264196
v=  [0.0002735237677160714, 0.00012706355338017896, 0.00043268504234041165, -0.00080380219182195367, 0.00042744522606033818, -0.00057417558971978398, 0.00083535499619420792, -0.00035222962231274319, -0.0004590635846586384, 0.00019773121937721467, -0.00027614811788017588, -0.00014577403706093266, 0.0002737141653850669, -0.00031502084771055779, 0.00020302359827706592, -0.00097283928685021435, -0.00011050522343813702, -0.00057262601687191978, 0.0028087383348084499, 4.0163016999631047e-06, -0.00043979054355692621, -0.00010673527954765225, 0.0024114899013167007, 0.00040772227193574878, 0.0003121796018432399, -0.00047441037579636623, 0.00019337722382969916, 0.0028809903865832705, -0.0012612503830404826, -4.4241289146519071e-05, 0.00096044435102601378, -0.0011699280665459209, -0.0012375549326281165, -0.00065680833206205075, 7.9200538925724103e-05, 0.0008722579554980112, 0.0015836084640141498, 0.00056017754930687139, -0.0018573313995227515, 4.1752635802406603e-05, -0.00024808041204067341, -5.6965516447770265e-05, 0.00091201075420994254, 0.0013744747347086558, 0.0042995385731360867, -0.00035828583783153881, 0.0010581747471734078, 0.00032086569941741281, 0.00037790088528040809, -0.00046781929809920815, -0.00012656481826612913, 6.8818104293955244e-05, -0.00023905214864655897, -0.00035304764583671619, 0.00011349774510433827, 0.0003704906787846625, -0.00024090451679960182, -0.0013146336668402728, 0.0010501330220684267, 0.00048434539343136936, 0.00024963168738809056, -7.9266271304661038e-05, 0.00014146498096822242, 0.0011093744223951249, -0.0049576942647921, 0.0022758350577220779, 6.4622702402180723e-05, 0.00013976410903231712, 0.00021989511920143007, -0.0018615917926808514, 0.0020851917706566658, 0.00014943847428846064, -0.0018969035253961109, 0.00070369875418743798, 0.00073195570859599, -0.00065209778808628343, -0.0013501233467515189, -0.0025389974825066343]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999823
Pold_max = 1.9999709
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9999709
den_err = 1.9998336
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999891
Pold_max = 1.9999823
den_err = 1.9999114
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999995
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999878
Pold_max = 1.9999891
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999935
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999878
Pold_max = 1.9999878
den_err = 1.9999935
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999911
Pold_max = 1.9999997
den_err = 0.39999870
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998614
Pold_max = 1.6010139
den_err = 0.31999075
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8553504
Pold_max = 1.4943667
den_err = 0.25597062
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5730034
Pold_max = 1.3808526
den_err = 0.17556195
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5595420
Pold_max = 1.3394362
den_err = 0.13989179
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5516970
Pold_max = 1.3265245
den_err = 0.11467986
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5469076
Pold_max = 1.3731280
den_err = 0.093199620
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5439529
Pold_max = 1.4088418
den_err = 0.075405828
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5421494
Pold_max = 1.4364549
den_err = 0.060859459
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5410840
Pold_max = 1.4579545
den_err = 0.049050079
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5404957
Pold_max = 1.4747935
den_err = 0.039500022
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5402160
Pold_max = 1.4880516
den_err = 0.031794776
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5401337
Pold_max = 1.4985404
den_err = 0.025586659
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5401751
Pold_max = 1.5068755
den_err = 0.020589092
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5402911
Pold_max = 1.5135272
den_err = 0.016568146
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5404491
Pold_max = 1.5188567
den_err = 0.013333968
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5406275
Pold_max = 1.5231436
den_err = 0.010733027
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5408122
Pold_max = 1.5266047
den_err = 0.0086414448
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5409945
Pold_max = 1.5294092
den_err = 0.0069594208
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5411687
Pold_max = 1.5316898
den_err = 0.0056066331
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5413319
Pold_max = 1.5335508
den_err = 0.0045184798
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5414825
Pold_max = 1.5350744
den_err = 0.0036430267
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5416200
Pold_max = 1.5363259
den_err = 0.0029385354
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5417445
Pold_max = 1.5373572
den_err = 0.0024321710
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5418566
Pold_max = 1.5382098
den_err = 0.0020633117
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5419572
Pold_max = 1.5389167
den_err = 0.0017571187
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5420471
Pold_max = 1.5395047
den_err = 0.0015071081
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5421273
Pold_max = 1.5399952
den_err = 0.0013086981
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5421988
Pold_max = 1.5404056
den_err = 0.0011380420
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5422625
Pold_max = 1.5407499
den_err = 0.00099118389
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5423192
Pold_max = 1.5410397
den_err = 0.00086470327
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5423696
Pold_max = 1.5412843
den_err = 0.00075565705
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5424146
Pold_max = 1.5414912
den_err = 0.00066152267
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5424547
Pold_max = 1.5416669
den_err = 0.00058014397
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5424905
Pold_max = 1.5418165
den_err = 0.00050968161
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5425225
Pold_max = 1.5419441
den_err = 0.00044856859
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5425512
Pold_max = 1.5420534
den_err = 0.00039547094
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5425769
Pold_max = 1.5421472
den_err = 0.00034925348
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5426000
Pold_max = 1.5422280
den_err = 0.00030895006
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5426208
Pold_max = 1.5422978
den_err = 0.00027373810
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5426395
Pold_max = 1.5423582
den_err = 0.00024291677
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5426565
Pold_max = 1.5424107
den_err = 0.00021588840
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5426718
Pold_max = 1.5424565
den_err = 0.00019271317
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5426857
Pold_max = 1.5424965
den_err = 0.00017382912
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5426984
Pold_max = 1.5425316
den_err = 0.00015699944
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5427099
Pold_max = 1.5425624
den_err = 0.00014196301
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5427204
Pold_max = 1.5425896
den_err = 0.00012849809
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5427300
Pold_max = 1.5426137
den_err = 0.00011641548
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5427388
Pold_max = 1.5426350
den_err = 0.00010555307
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5427468
Pold_max = 1.5426540
den_err = 9.5771290e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5427542
Pold_max = 1.5426709
den_err = 8.6949439e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5427610
Pold_max = 1.5426861
den_err = 7.8982705e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5427672
Pold_max = 1.5426997
den_err = 7.1779680e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5427729
Pold_max = 1.5427120
den_err = 6.5260319e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5427782
Pold_max = 1.5427230
den_err = 5.9354271e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5427831
Pold_max = 1.5427330
den_err = 5.3999473e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5427877
Pold_max = 1.5427421
den_err = 4.9140996e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5427919
Pold_max = 1.5427503
den_err = 4.4730069e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5427957
Pold_max = 1.5427577
den_err = 4.0723265e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5427993
Pold_max = 1.5427646
den_err = 3.7081815e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5428026
Pold_max = 1.5427708
den_err = 3.3771024e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5428057
Pold_max = 1.5427765
den_err = 3.0759774e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5428086
Pold_max = 1.5427817
den_err = 2.8020103e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5428112
Pold_max = 1.5427865
den_err = 2.5526840e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5428137
Pold_max = 1.5427909
den_err = 2.3257288e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5428160
Pold_max = 1.5427950
den_err = 2.1190956e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5428181
Pold_max = 1.5427987
den_err = 1.9558016e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5428201
Pold_max = 1.5428022
den_err = 1.8102650e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5428220
Pold_max = 1.5428054
den_err = 1.6754905e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5428237
Pold_max = 1.5428083
den_err = 1.5506982e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5428253
Pold_max = 1.5428111
den_err = 1.4351618e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5428268
Pold_max = 1.5428136
den_err = 1.3282051e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5428281
Pold_max = 1.5428159
den_err = 1.2291992e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5428294
Pold_max = 1.5428181
den_err = 1.1375597e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5428306
Pold_max = 1.5428201
den_err = 1.0527436e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5428317
Pold_max = 1.5428220
den_err = 9.7424688e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.7920000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -516.37630
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3530000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -516.72164
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3690000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.424
actual force: n=  0 MOL[i].f[n]=  0.000530333262476
all forces: n= 

s=  0 force(s,n)=  (0.000530333262476-0j)
s=  1 force(s,n)=  (6.58367343016e-05-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0375609683909
all forces: n= 

s=  0 force(s,n)=  (-0.0375609683909-0j)
s=  1 force(s,n)=  (0.026863410795-0j)
actual force: n=  2 MOL[i].f[n]=  -0.00667924562812
all forces: n= 

s=  0 force(s,n)=  (-0.00667924562812-0j)
s=  1 force(s,n)=  (0.0410550279109-0j)
actual force: n=  3 MOL[i].f[n]=  0.0146789929998
all forces: n= 

s=  0 force(s,n)=  (0.0146789929998-0j)
s=  1 force(s,n)=  (0.0198284103653-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0195366410962
all forces: n= 

s=  0 force(s,n)=  (-0.0195366410962-0j)
s=  1 force(s,n)=  (-0.00631366152892-0j)
actual force: n=  5 MOL[i].f[n]=  0.0198994529684
all forces: n= 

s=  0 force(s,n)=  (0.0198994529684-0j)
s=  1 force(s,n)=  (0.0116413957267-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0461802962563
all forces: n= 

s=  0 force(s,n)=  (-0.0461802962563-0j)
s=  1 force(s,n)=  (-0.0467434487328-0j)
actual force: n=  7 MOL[i].f[n]=  -0.00684238464859
all forces: n= 

s=  0 force(s,n)=  (-0.00684238464859-0j)
s=  1 force(s,n)=  (0.03103220505-0j)
actual force: n=  8 MOL[i].f[n]=  -0.00511910694973
all forces: n= 

s=  0 force(s,n)=  (-0.00511910694973-0j)
s=  1 force(s,n)=  (0.0516544496131-0j)
actual force: n=  9 MOL[i].f[n]=  0.0782158656859
all forces: n= 

s=  0 force(s,n)=  (0.0782158656859-0j)
s=  1 force(s,n)=  (0.0736098514649-0j)
actual force: n=  10 MOL[i].f[n]=  0.115991171258
all forces: n= 

s=  0 force(s,n)=  (0.115991171258-0j)
s=  1 force(s,n)=  (0.0297549844879-0j)
actual force: n=  11 MOL[i].f[n]=  0.00614920665887
all forces: n= 

s=  0 force(s,n)=  (0.00614920665887-0j)
s=  1 force(s,n)=  (-0.0135629578627-0j)
actual force: n=  12 MOL[i].f[n]=  0.054183256505
all forces: n= 

s=  0 force(s,n)=  (0.054183256505-0j)
s=  1 force(s,n)=  (0.0625708826521-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0599344786095
all forces: n= 

s=  0 force(s,n)=  (-0.0599344786095-0j)
s=  1 force(s,n)=  (-0.0478707250336-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0420978162946
all forces: n= 

s=  0 force(s,n)=  (-0.0420978162946-0j)
s=  1 force(s,n)=  (-0.0507248123623-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0515374338684
all forces: n= 

s=  0 force(s,n)=  (-0.0515374338684-0j)
s=  1 force(s,n)=  (-0.0600281969613-0j)
actual force: n=  16 MOL[i].f[n]=  0.0638063450517
all forces: n= 

s=  0 force(s,n)=  (0.0638063450517-0j)
s=  1 force(s,n)=  (0.00447331201931-0j)
actual force: n=  17 MOL[i].f[n]=  0.0878439776911
all forces: n= 

s=  0 force(s,n)=  (0.0878439776911-0j)
s=  1 force(s,n)=  (0.0373757245326-0j)
actual force: n=  18 MOL[i].f[n]=  -0.00714567579229
all forces: n= 

s=  0 force(s,n)=  (-0.00714567579229-0j)
s=  1 force(s,n)=  (-0.00524154623195-0j)
actual force: n=  19 MOL[i].f[n]=  0.0226422115983
all forces: n= 

s=  0 force(s,n)=  (0.0226422115983-0j)
s=  1 force(s,n)=  (0.0223352139989-0j)
actual force: n=  20 MOL[i].f[n]=  0.0166307424356
all forces: n= 

s=  0 force(s,n)=  (0.0166307424356-0j)
s=  1 force(s,n)=  (0.0182148707084-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00841042876677
all forces: n= 

s=  0 force(s,n)=  (-0.00841042876677-0j)
s=  1 force(s,n)=  (-0.00882963529177-0j)
actual force: n=  22 MOL[i].f[n]=  0.0119253983742
all forces: n= 

s=  0 force(s,n)=  (0.0119253983742-0j)
s=  1 force(s,n)=  (0.0130617059428-0j)
actual force: n=  23 MOL[i].f[n]=  0.0077481424152
all forces: n= 

s=  0 force(s,n)=  (0.0077481424152-0j)
s=  1 force(s,n)=  (0.00862195227518-0j)
actual force: n=  24 MOL[i].f[n]=  -0.101218096984
all forces: n= 

s=  0 force(s,n)=  (-0.101218096984-0j)
s=  1 force(s,n)=  (-0.11339631172-0j)
actual force: n=  25 MOL[i].f[n]=  -0.06995682328
all forces: n= 

s=  0 force(s,n)=  (-0.06995682328-0j)
s=  1 force(s,n)=  (-0.0591737176818-0j)
actual force: n=  26 MOL[i].f[n]=  0.00207532485555
all forces: n= 

s=  0 force(s,n)=  (0.00207532485555-0j)
s=  1 force(s,n)=  (-0.0105257258186-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0218258659742
all forces: n= 

s=  0 force(s,n)=  (-0.0218258659742-0j)
s=  1 force(s,n)=  (-0.022149888451-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0277483699401
all forces: n= 

s=  0 force(s,n)=  (-0.0277483699401-0j)
s=  1 force(s,n)=  (-0.0304043351981-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0206876965069
all forces: n= 

s=  0 force(s,n)=  (-0.0206876965069-0j)
s=  1 force(s,n)=  (-0.0220327928145-0j)
actual force: n=  30 MOL[i].f[n]=  0.0481214437625
all forces: n= 

s=  0 force(s,n)=  (0.0481214437625-0j)
s=  1 force(s,n)=  (0.049772709749-0j)
actual force: n=  31 MOL[i].f[n]=  -0.0176515675005
all forces: n= 

s=  0 force(s,n)=  (-0.0176515675005-0j)
s=  1 force(s,n)=  (-0.0194956242951-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0621083443229
all forces: n= 

s=  0 force(s,n)=  (-0.0621083443229-0j)
s=  1 force(s,n)=  (-0.0604276999183-0j)
actual force: n=  33 MOL[i].f[n]=  0.0785344696598
all forces: n= 

s=  0 force(s,n)=  (0.0785344696598-0j)
s=  1 force(s,n)=  (0.152082680122-0j)
actual force: n=  34 MOL[i].f[n]=  0.0537288514558
all forces: n= 

s=  0 force(s,n)=  (0.0537288514558-0j)
s=  1 force(s,n)=  (0.0618620718769-0j)
actual force: n=  35 MOL[i].f[n]=  0.0150945875457
all forces: n= 

s=  0 force(s,n)=  (0.0150945875457-0j)
s=  1 force(s,n)=  (0.0704150777117-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0240614414495
all forces: n= 

s=  0 force(s,n)=  (-0.0240614414495-0j)
s=  1 force(s,n)=  (-0.0318777247555-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0197178804282
all forces: n= 

s=  0 force(s,n)=  (-0.0197178804282-0j)
s=  1 force(s,n)=  (-0.0182318988547-0j)
actual force: n=  38 MOL[i].f[n]=  -0.000567323363034
all forces: n= 

s=  0 force(s,n)=  (-0.000567323363034-0j)
s=  1 force(s,n)=  (0.00283652734096-0j)
actual force: n=  39 MOL[i].f[n]=  -0.027285754997
all forces: n= 

s=  0 force(s,n)=  (-0.027285754997-0j)
s=  1 force(s,n)=  (-0.151285875378-0j)
actual force: n=  40 MOL[i].f[n]=  0.132705092784
all forces: n= 

s=  0 force(s,n)=  (0.132705092784-0j)
s=  1 force(s,n)=  (0.111009305912-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0517079845462
all forces: n= 

s=  0 force(s,n)=  (-0.0517079845462-0j)
s=  1 force(s,n)=  (-0.102439139202-0j)
actual force: n=  42 MOL[i].f[n]=  0.0810832112253
all forces: n= 

s=  0 force(s,n)=  (0.0810832112253-0j)
s=  1 force(s,n)=  (0.0973087459561-0j)
actual force: n=  43 MOL[i].f[n]=  -0.140631516011
all forces: n= 

s=  0 force(s,n)=  (-0.140631516011-0j)
s=  1 force(s,n)=  (-0.1384857192-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00902655401285
all forces: n= 

s=  0 force(s,n)=  (-0.00902655401285-0j)
s=  1 force(s,n)=  (-0.0105682344767-0j)
actual force: n=  45 MOL[i].f[n]=  0.070421196506
all forces: n= 

s=  0 force(s,n)=  (0.070421196506-0j)
s=  1 force(s,n)=  (0.118963731406-0j)
actual force: n=  46 MOL[i].f[n]=  0.0136396610138
all forces: n= 

s=  0 force(s,n)=  (0.0136396610138-0j)
s=  1 force(s,n)=  (0.0314297895171-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0160837222914
all forces: n= 

s=  0 force(s,n)=  (-0.0160837222914-0j)
s=  1 force(s,n)=  (-0.0305842276772-0j)
actual force: n=  48 MOL[i].f[n]=  -0.15668522631
all forces: n= 

s=  0 force(s,n)=  (-0.15668522631-0j)
s=  1 force(s,n)=  (-0.17001889687-0j)
actual force: n=  49 MOL[i].f[n]=  0.0473954630858
all forces: n= 

s=  0 force(s,n)=  (0.0473954630858-0j)
s=  1 force(s,n)=  (0.0631233790495-0j)
actual force: n=  50 MOL[i].f[n]=  -0.122995347955
all forces: n= 

s=  0 force(s,n)=  (-0.122995347955-0j)
s=  1 force(s,n)=  (-0.122713260928-0j)
actual force: n=  51 MOL[i].f[n]=  0.1257860954
all forces: n= 

s=  0 force(s,n)=  (0.1257860954-0j)
s=  1 force(s,n)=  (0.115303532084-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0311072362775
all forces: n= 

s=  0 force(s,n)=  (-0.0311072362775-0j)
s=  1 force(s,n)=  (-0.0351682679776-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0240415244192
all forces: n= 

s=  0 force(s,n)=  (-0.0240415244192-0j)
s=  1 force(s,n)=  (-0.00860805280172-0j)
actual force: n=  54 MOL[i].f[n]=  -0.14092662925
all forces: n= 

s=  0 force(s,n)=  (-0.14092662925-0j)
s=  1 force(s,n)=  (-0.12601294792-0j)
actual force: n=  55 MOL[i].f[n]=  0.0648639795381
all forces: n= 

s=  0 force(s,n)=  (0.0648639795381-0j)
s=  1 force(s,n)=  (0.0585497038142-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0294850831144
all forces: n= 

s=  0 force(s,n)=  (-0.0294850831144-0j)
s=  1 force(s,n)=  (-0.0461351707797-0j)
actual force: n=  57 MOL[i].f[n]=  0.0283357936284
all forces: n= 

s=  0 force(s,n)=  (0.0283357936284-0j)
s=  1 force(s,n)=  (0.0304991131691-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0508607257693
all forces: n= 

s=  0 force(s,n)=  (-0.0508607257693-0j)
s=  1 force(s,n)=  (-0.0527909396712-0j)
actual force: n=  59 MOL[i].f[n]=  0.0669250479003
all forces: n= 

s=  0 force(s,n)=  (0.0669250479003-0j)
s=  1 force(s,n)=  (0.0649558941288-0j)
actual force: n=  60 MOL[i].f[n]=  0.103341221449
all forces: n= 

s=  0 force(s,n)=  (0.103341221449-0j)
s=  1 force(s,n)=  (0.108704956613-0j)
actual force: n=  61 MOL[i].f[n]=  0.00812609303263
all forces: n= 

s=  0 force(s,n)=  (0.00812609303263-0j)
s=  1 force(s,n)=  (-0.00506662147032-0j)
actual force: n=  62 MOL[i].f[n]=  0.146087677305
all forces: n= 

s=  0 force(s,n)=  (0.146087677305-0j)
s=  1 force(s,n)=  (0.144882139245-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0191144152652
all forces: n= 

s=  0 force(s,n)=  (-0.0191144152652-0j)
s=  1 force(s,n)=  (-0.0206224852643-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00865596339137
all forces: n= 

s=  0 force(s,n)=  (-0.00865596339137-0j)
s=  1 force(s,n)=  (-0.000525956436591-0j)
actual force: n=  65 MOL[i].f[n]=  0.00950997980642
all forces: n= 

s=  0 force(s,n)=  (0.00950997980642-0j)
s=  1 force(s,n)=  (0.0088104837104-0j)
actual force: n=  66 MOL[i].f[n]=  -0.146967699583
all forces: n= 

s=  0 force(s,n)=  (-0.146967699583-0j)
s=  1 force(s,n)=  (-0.141780535571-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0290825025802
all forces: n= 

s=  0 force(s,n)=  (-0.0290825025802-0j)
s=  1 force(s,n)=  (-0.0254372844957-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0784821782132
all forces: n= 

s=  0 force(s,n)=  (-0.0784821782132-0j)
s=  1 force(s,n)=  (-0.0717050265689-0j)
actual force: n=  69 MOL[i].f[n]=  0.0852572071046
all forces: n= 

s=  0 force(s,n)=  (0.0852572071046-0j)
s=  1 force(s,n)=  (0.0862208040294-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0156226440326
all forces: n= 

s=  0 force(s,n)=  (-0.0156226440326-0j)
s=  1 force(s,n)=  (-0.0190866997374-0j)
actual force: n=  71 MOL[i].f[n]=  0.03423028982
all forces: n= 

s=  0 force(s,n)=  (0.03423028982-0j)
s=  1 force(s,n)=  (0.0324627763796-0j)
actual force: n=  72 MOL[i].f[n]=  0.00959947578383
all forces: n= 

s=  0 force(s,n)=  (0.00959947578383-0j)
s=  1 force(s,n)=  (0.00886980899088-0j)
actual force: n=  73 MOL[i].f[n]=  -0.000634456797046
all forces: n= 

s=  0 force(s,n)=  (-0.000634456797046-0j)
s=  1 force(s,n)=  (-0.000244770285623-0j)
actual force: n=  74 MOL[i].f[n]=  0.0133954286529
all forces: n= 

s=  0 force(s,n)=  (0.0133954286529-0j)
s=  1 force(s,n)=  (0.0129779083293-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0267295984765
all forces: n= 

s=  0 force(s,n)=  (-0.0267295984765-0j)
s=  1 force(s,n)=  (-0.0258135701886-0j)
actual force: n=  76 MOL[i].f[n]=  0.000719891561583
all forces: n= 

s=  0 force(s,n)=  (0.000719891561583-0j)
s=  1 force(s,n)=  (0.00480113940331-0j)
actual force: n=  77 MOL[i].f[n]=  0.0434920695629
all forces: n= 

s=  0 force(s,n)=  (0.0434920695629-0j)
s=  1 force(s,n)=  (0.044122873597-0j)
half  4.42439802609 -17.5987228217 0.0146789929998 -113.534126072
end  4.42439802609 -17.4519328917 0.0146789929998 0.184910978632
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.42439802609 -17.4519328917 0.0146789929998
n= 0 D(0,1,n)=  -1.93388275149
n= 1 D(0,1,n)=  -1.81177470975
n= 2 D(0,1,n)=  -0.876934182049
n= 3 D(0,1,n)=  -1.41617343185
n= 4 D(0,1,n)=  0.67568079661
n= 5 D(0,1,n)=  1.09242571266
n= 6 D(0,1,n)=  2.69828068986
n= 7 D(0,1,n)=  -0.0859379623357
n= 8 D(0,1,n)=  0.134928162385
n= 9 D(0,1,n)=  -2.68717122617
n= 10 D(0,1,n)=  -0.0443962948308
n= 11 D(0,1,n)=  -0.921094281222
n= 12 D(0,1,n)=  1.64878584771
n= 13 D(0,1,n)=  -0.492551094793
n= 14 D(0,1,n)=  4.5396464005
n= 15 D(0,1,n)=  1.08448188423
n= 16 D(0,1,n)=  2.25786920184
n= 17 D(0,1,n)=  -4.00865468609
n= 18 D(0,1,n)=  0.518770969619
n= 19 D(0,1,n)=  0.186524294456
n= 20 D(0,1,n)=  -0.0624987922186
n= 21 D(0,1,n)=  -0.015982879111
n= 22 D(0,1,n)=  -0.0172339165906
n= 23 D(0,1,n)=  0.000244171946381
n= 24 D(0,1,n)=  0.296486126474
n= 25 D(0,1,n)=  -0.476471889039
n= 26 D(0,1,n)=  -0.328388648679
n= 27 D(0,1,n)=  -0.0170761499004
n= 28 D(0,1,n)=  0.0439906750061
n= 29 D(0,1,n)=  0.0344443536741
n= 30 D(0,1,n)=  0.620694494492
n= 31 D(0,1,n)=  -0.305353134812
n= 32 D(0,1,n)=  0.581794746017
n= 33 D(0,1,n)=  -2.63527389462
n= 34 D(0,1,n)=  0.798118634019
n= 35 D(0,1,n)=  0.185972155474
n= 36 D(0,1,n)=  -0.305743535597
n= 37 D(0,1,n)=  -0.677342064769
n= 38 D(0,1,n)=  -0.138804924034
n= 39 D(0,1,n)=  0.696302390892
n= 40 D(0,1,n)=  -0.916444057719
n= 41 D(0,1,n)=  1.33983637115
n= 42 D(0,1,n)=  0.125268757398
n= 43 D(0,1,n)=  0.13902639683
n= 44 D(0,1,n)=  0.0934878831647
n= 45 D(0,1,n)=  0.838300818313
n= 46 D(0,1,n)=  0.823524957193
n= 47 D(0,1,n)=  -1.5256936941
n= 48 D(0,1,n)=  0.0916505531985
n= 49 D(0,1,n)=  -0.942505775474
n= 50 D(0,1,n)=  0.716962775741
n= 51 D(0,1,n)=  1.88756903095
n= 52 D(0,1,n)=  0.660047747522
n= 53 D(0,1,n)=  0.290395761373
n= 54 D(0,1,n)=  0.0355566083733
n= 55 D(0,1,n)=  0.52261412481
n= 56 D(0,1,n)=  -0.431934055734
n= 57 D(0,1,n)=  0.514982117163
n= 58 D(0,1,n)=  0.765573559309
n= 59 D(0,1,n)=  -0.980158969154
n= 60 D(0,1,n)=  -0.373159799763
n= 61 D(0,1,n)=  0.0165415826111
n= 62 D(0,1,n)=  0.256745400293
n= 63 D(0,1,n)=  -2.10906052829
n= 64 D(0,1,n)=  -0.750478976844
n= 65 D(0,1,n)=  -0.44687954384
n= 66 D(0,1,n)=  -0.585804458126
n= 67 D(0,1,n)=  0.461071505999
n= 68 D(0,1,n)=  0.866331165127
n= 69 D(0,1,n)=  1.00125010794
n= 70 D(0,1,n)=  -0.845902025328
n= 71 D(0,1,n)=  -0.269480202354
n= 72 D(0,1,n)=  -0.00596111138306
n= 73 D(0,1,n)=  0.00860003780862
n= 74 D(0,1,n)=  -0.0313736849427
n= 75 D(0,1,n)=  0.026909369696
n= 76 D(0,1,n)=  0.00720838827533
n= 77 D(0,1,n)=  -0.111319395091
v=  [0.00027400821541502394, 9.2752439982428186e-05, 0.00042658369927138279, -0.00079039325656394979, 0.00040959893676641325, -0.00055599787980971154, 0.00079317031753788287, -0.00035847998926668683, -0.00046373977557095426, 0.00026917968175765102, -0.00017019274983035113, -0.00014015687286050518, 0.00032320937112240465, -0.0003697696675653533, 0.00016456817472010511, -0.0010199175921613327, -5.2219539273102318e-05, -0.00049238248724561959, 0.0027309571983207903, 0.00025047821823554313, -0.00025876385204849742, -0.00019828333278189365, 0.0025412986227835118, 0.00049206129601685926, -0.00078958583579660509, -0.00123589485647381, 0.00021596726717025945, 0.0026434144442026675, -0.0015632931586098628, -0.00026942818432522104, 0.0014842493337981653, -0.0013620665039572113, -0.0019136082195698528, -0.00059529143034219847, 0.00012128693091184174, 0.000884081709609677, 0.0013216981400818544, 0.0003455471639642078, -0.0018635067504924093, 2.0379408023942862e-05, -0.00014413107379638725, -9.7468941469193657e-05, 0.0017946066769043663, -0.00015630828138354924, 0.0042012839573243562, -0.00029395763325023032, 0.0010706342756626529, 0.00030617357503832525, 0.00023477239850306272, -0.00042452459143584498, -0.00023891834672558302, 0.00018372091878534136, -0.00026746792058033561, -0.00037500904635269885, -1.5235611997641575e-05, 0.00042974248864742807, -0.00026783848771730042, -0.0010061967469798573, 0.00049651078004210331, 0.0012128288058451662, 0.00034403160623223359, -7.1843265150465287e-05, 0.00027491284125356267, 0.00090131279381837782, -0.0050519149780663426, 0.0023793517941118956, -6.9629038759280691e-05, 0.00011319788652348535, 0.00014820338622080506, -0.00093356165877619068, 0.0019151382945239597, 0.00052203736092871426, -0.001792412619587372, 0.00069679265150926408, 0.00087776580335082355, -0.00094305117133435207, -0.0013422872812154716, -0.0020655835329888802]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999776
Pold_max = 1.9999638
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999994
Pold_max = 1.9999638
den_err = 1.9995543
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999887
Pold_max = 1.9999776
den_err = 1.9999178
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999994
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999874
Pold_max = 1.9999887
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999938
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999874
Pold_max = 1.9999874
den_err = 1.9999938
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999917
Pold_max = 1.9999997
den_err = 0.39999876
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9998662
Pold_max = 1.6009834
den_err = 0.31999105
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.8807113
Pold_max = 1.4923156
den_err = 0.25597163
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5765011
Pold_max = 1.3853378
den_err = 0.18062343
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5637724
Pold_max = 1.3427585
den_err = 0.13972377
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5564524
Pold_max = 1.3286557
den_err = 0.11465724
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5520710
Pold_max = 1.3756790
den_err = 0.093241638
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5494432
Pold_max = 1.4118337
den_err = 0.075474438
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5479060
Pold_max = 1.4398812
den_err = 0.060936625
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5470598
Pold_max = 1.4617936
den_err = 0.049127183
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5466537
Pold_max = 1.4790160
den_err = 0.039573032
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5465265
Pold_max = 1.4926248
den_err = 0.031861963
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5465728
Pold_max = 1.5034306
den_err = 0.025647477
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5467234
Pold_max = 1.5120498
den_err = 0.020643598
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5469326
Pold_max = 1.5189544
den_err = 0.016616699
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5471706
Pold_max = 1.5245082
den_err = 0.013377062
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5474181
Pold_max = 1.5289931
den_err = 0.010771199
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5476629
Pold_max = 1.5326286
den_err = 0.0086752274
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5478973
Pold_max = 1.5355865
den_err = 0.0069893171
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5481173
Pold_max = 1.5380018
den_err = 0.0056331038
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5483207
Pold_max = 1.5399809
den_err = 0.0045419394
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5485067
Pold_max = 1.5416082
den_err = 0.0036638434
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5486756
Pold_max = 1.5429507
den_err = 0.0029570338
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5488279
Pold_max = 1.5440619
den_err = 0.0024297940
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5489649
Pold_max = 1.5449846
den_err = 0.0020603667
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5490876
Pold_max = 1.5457533
den_err = 0.0017538064
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5491974
Pold_max = 1.5463956
den_err = 0.0014986038
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5492954
Pold_max = 1.5469340
den_err = 0.0012997279
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5493829
Pold_max = 1.5473867
den_err = 0.0011296139
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5494609
Pold_max = 1.5477684
den_err = 0.00098328537
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5495306
Pold_max = 1.5480913
den_err = 0.00085731738
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5495928
Pold_max = 1.5483652
den_err = 0.00074876387
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5496484
Pold_max = 1.5485983
den_err = 0.00065510028
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5496982
Pold_max = 1.5487972
den_err = 0.00057416921
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5497427
Pold_max = 1.5489674
den_err = 0.00050413068
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5497827
Pold_max = 1.5491136
den_err = 0.00044341752
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5498186
Pold_max = 1.5492394
den_err = 0.00039069598
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5498509
Pold_max = 1.5493481
den_err = 0.00034483130
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5498800
Pold_max = 1.5494422
den_err = 0.00030485803
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5499063
Pold_max = 1.5495239
den_err = 0.00026995440
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5499300
Pold_max = 1.5495951
den_err = 0.00023942049
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5499516
Pold_max = 1.5496574
den_err = 0.00021265962
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5499711
Pold_max = 1.5497119
den_err = 0.00018970495
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5499889
Pold_max = 1.5497598
den_err = 0.00017105441
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5500050
Pold_max = 1.5498021
den_err = 0.00015443961
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5500197
Pold_max = 1.5498394
den_err = 0.00013960102
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5500332
Pold_max = 1.5498726
den_err = 0.00012631834
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5500455
Pold_max = 1.5499020
den_err = 0.00011440369
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5500568
Pold_max = 1.5499282
den_err = 0.00010369610
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5500671
Pold_max = 1.5499517
den_err = 9.4057091e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5500766
Pold_max = 1.5499727
den_err = 8.5366934e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5500853
Pold_max = 1.5499916
den_err = 7.7521708e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5500933
Pold_max = 1.5500086
den_err = 7.0430812e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5501007
Pold_max = 1.5500239
den_err = 6.4014947e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5501076
Pold_max = 1.5500378
den_err = 5.8204439e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5501139
Pold_max = 1.5500504
den_err = 5.2937849e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5501197
Pold_max = 1.5500618
den_err = 4.8160818e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5501250
Pold_max = 1.5500722
den_err = 4.3825101e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5501300
Pold_max = 1.5500817
den_err = 3.9887753e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5501346
Pold_max = 1.5500904
den_err = 3.6617729e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5501389
Pold_max = 1.5500983
den_err = 3.3917213e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5501428
Pold_max = 1.5501056
den_err = 3.1413096e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5501465
Pold_max = 1.5501122
den_err = 2.9091673e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5501499
Pold_max = 1.5501184
den_err = 2.6940087e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5501530
Pold_max = 1.5501240
den_err = 2.4946301e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5501560
Pold_max = 1.5501292
den_err = 2.3099054e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5501587
Pold_max = 1.5501339
den_err = 2.1387829e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5501612
Pold_max = 1.5501383
den_err = 1.9802815e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5501636
Pold_max = 1.5501424
den_err = 1.8334867e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5501657
Pold_max = 1.5501462
den_err = 1.6975467e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5501678
Pold_max = 1.5501497
den_err = 1.5716690e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5501696
Pold_max = 1.5501529
den_err = 1.4551169e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5501714
Pold_max = 1.5501558
den_err = 1.3472055e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5501730
Pold_max = 1.5501586
den_err = 1.2472988e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5501745
Pold_max = 1.5501612
den_err = 1.1548065e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5501760
Pold_max = 1.5501635
den_err = 1.0691808e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5501773
Pold_max = 1.5501657
den_err = 9.8991371e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9890000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.8070000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -515.80558
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3540000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -516.15234
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.473
actual force: n=  0 MOL[i].f[n]=  0.0198105048158
all forces: n= 

s=  0 force(s,n)=  (0.0198105048158-0j)
s=  1 force(s,n)=  (0.0267173271862-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0324577508167
all forces: n= 

s=  0 force(s,n)=  (-0.0324577508167-0j)
s=  1 force(s,n)=  (0.032195560077-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0225331428497
all forces: n= 

s=  0 force(s,n)=  (-0.0225331428497-0j)
s=  1 force(s,n)=  (0.0201493981742-0j)
actual force: n=  3 MOL[i].f[n]=  0.0370274096156
all forces: n= 

s=  0 force(s,n)=  (0.0370274096156-0j)
s=  1 force(s,n)=  (0.0295857635944-0j)
actual force: n=  4 MOL[i].f[n]=  0.0113098898422
all forces: n= 

s=  0 force(s,n)=  (0.0113098898422-0j)
s=  1 force(s,n)=  (0.0201755993708-0j)
actual force: n=  5 MOL[i].f[n]=  0.036109189463
all forces: n= 

s=  0 force(s,n)=  (0.036109189463-0j)
s=  1 force(s,n)=  (0.034471295708-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0840227001617
all forces: n= 

s=  0 force(s,n)=  (-0.0840227001617-0j)
s=  1 force(s,n)=  (-0.0750439558241-0j)
actual force: n=  7 MOL[i].f[n]=  -0.00761167639279
all forces: n= 

s=  0 force(s,n)=  (-0.00761167639279-0j)
s=  1 force(s,n)=  (0.0353477445866-0j)
actual force: n=  8 MOL[i].f[n]=  0.0208594767374
all forces: n= 

s=  0 force(s,n)=  (0.0208594767374-0j)
s=  1 force(s,n)=  (0.0731190712755-0j)
actual force: n=  9 MOL[i].f[n]=  0.0548458749193
all forces: n= 

s=  0 force(s,n)=  (0.0548458749193-0j)
s=  1 force(s,n)=  (0.0459971005472-0j)
actual force: n=  10 MOL[i].f[n]=  0.100754878646
all forces: n= 

s=  0 force(s,n)=  (0.100754878646-0j)
s=  1 force(s,n)=  (0.0121363011016-0j)
actual force: n=  11 MOL[i].f[n]=  0.000736196283418
all forces: n= 

s=  0 force(s,n)=  (0.000736196283418-0j)
s=  1 force(s,n)=  (-0.0104234645156-0j)
actual force: n=  12 MOL[i].f[n]=  0.0431661318928
all forces: n= 

s=  0 force(s,n)=  (0.0431661318928-0j)
s=  1 force(s,n)=  (0.0604968506317-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0773187757592
all forces: n= 

s=  0 force(s,n)=  (-0.0773187757592-0j)
s=  1 force(s,n)=  (-0.0617879897096-0j)
actual force: n=  14 MOL[i].f[n]=  -0.056812301518
all forces: n= 

s=  0 force(s,n)=  (-0.056812301518-0j)
s=  1 force(s,n)=  (-0.0707683280792-0j)
actual force: n=  15 MOL[i].f[n]=  0.00621627172056
all forces: n= 

s=  0 force(s,n)=  (0.00621627172056-0j)
s=  1 force(s,n)=  (-0.0093626508406-0j)
actual force: n=  16 MOL[i].f[n]=  0.075173270158
all forces: n= 

s=  0 force(s,n)=  (0.075173270158-0j)
s=  1 force(s,n)=  (0.0144901192083-0j)
actual force: n=  17 MOL[i].f[n]=  0.0652620900285
all forces: n= 

s=  0 force(s,n)=  (0.0652620900285-0j)
s=  1 force(s,n)=  (0.0153781909331-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0345759174442
all forces: n= 

s=  0 force(s,n)=  (-0.0345759174442-0j)
s=  1 force(s,n)=  (-0.0323557233947-0j)
actual force: n=  19 MOL[i].f[n]=  0.00587939165816
all forces: n= 

s=  0 force(s,n)=  (0.00587939165816-0j)
s=  1 force(s,n)=  (0.00537358003473-0j)
actual force: n=  20 MOL[i].f[n]=  0.0215704506913
all forces: n= 

s=  0 force(s,n)=  (0.0215704506913-0j)
s=  1 force(s,n)=  (0.0234251638385-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0140839222423
all forces: n= 

s=  0 force(s,n)=  (-0.0140839222423-0j)
s=  1 force(s,n)=  (-0.0141895353753-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0142278725737
all forces: n= 

s=  0 force(s,n)=  (-0.0142278725737-0j)
s=  1 force(s,n)=  (-0.0130862106796-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0131944461195
all forces: n= 

s=  0 force(s,n)=  (-0.0131944461195-0j)
s=  1 force(s,n)=  (-0.0119577824499-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0807660333383
all forces: n= 

s=  0 force(s,n)=  (-0.0807660333383-0j)
s=  1 force(s,n)=  (-0.0943900976833-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0592979821499
all forces: n= 

s=  0 force(s,n)=  (-0.0592979821499-0j)
s=  1 force(s,n)=  (-0.0479041373948-0j)
actual force: n=  26 MOL[i].f[n]=  0.0106627534359
all forces: n= 

s=  0 force(s,n)=  (0.0106627534359-0j)
s=  1 force(s,n)=  (-0.00293514786273-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0234202395793
all forces: n= 

s=  0 force(s,n)=  (-0.0234202395793-0j)
s=  1 force(s,n)=  (-0.023380926003-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0188867041554
all forces: n= 

s=  0 force(s,n)=  (-0.0188867041554-0j)
s=  1 force(s,n)=  (-0.0219918434749-0j)
actual force: n=  29 MOL[i].f[n]=  -0.00923073959864
all forces: n= 

s=  0 force(s,n)=  (-0.00923073959864-0j)
s=  1 force(s,n)=  (-0.0105086982883-0j)
actual force: n=  30 MOL[i].f[n]=  0.0095960429023
all forces: n= 

s=  0 force(s,n)=  (0.0095960429023-0j)
s=  1 force(s,n)=  (0.0114043824334-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00619572726247
all forces: n= 

s=  0 force(s,n)=  (-0.00619572726247-0j)
s=  1 force(s,n)=  (-0.00814886412879-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0276444145192
all forces: n= 

s=  0 force(s,n)=  (-0.0276444145192-0j)
s=  1 force(s,n)=  (-0.026014688764-0j)
actual force: n=  33 MOL[i].f[n]=  0.104086426257
all forces: n= 

s=  0 force(s,n)=  (0.104086426257-0j)
s=  1 force(s,n)=  (0.17823026198-0j)
actual force: n=  34 MOL[i].f[n]=  0.0492396069427
all forces: n= 

s=  0 force(s,n)=  (0.0492396069427-0j)
s=  1 force(s,n)=  (0.0561343862055-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0191373261242
all forces: n= 

s=  0 force(s,n)=  (-0.0191373261242-0j)
s=  1 force(s,n)=  (0.0421102728212-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0244200090629
all forces: n= 

s=  0 force(s,n)=  (-0.0244200090629-0j)
s=  1 force(s,n)=  (-0.0322658443429-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0221621730143
all forces: n= 

s=  0 force(s,n)=  (-0.0221621730143-0j)
s=  1 force(s,n)=  (-0.0210059796265-0j)
actual force: n=  38 MOL[i].f[n]=  0.00295471978673
all forces: n= 

s=  0 force(s,n)=  (0.00295471978673-0j)
s=  1 force(s,n)=  (0.00576711222282-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0254212305201
all forces: n= 

s=  0 force(s,n)=  (-0.0254212305201-0j)
s=  1 force(s,n)=  (-0.149655545773-0j)
actual force: n=  40 MOL[i].f[n]=  0.119404126183
all forces: n= 

s=  0 force(s,n)=  (0.119404126183-0j)
s=  1 force(s,n)=  (0.0980401540092-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0357415262031
all forces: n= 

s=  0 force(s,n)=  (-0.0357415262031-0j)
s=  1 force(s,n)=  (-0.0937336597332-0j)
actual force: n=  42 MOL[i].f[n]=  0.07267237823
all forces: n= 

s=  0 force(s,n)=  (0.07267237823-0j)
s=  1 force(s,n)=  (0.0887018113862-0j)
actual force: n=  43 MOL[i].f[n]=  -0.122197942074
all forces: n= 

s=  0 force(s,n)=  (-0.122197942074-0j)
s=  1 force(s,n)=  (-0.119992680723-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00868510438749
all forces: n= 

s=  0 force(s,n)=  (-0.00868510438749-0j)
s=  1 force(s,n)=  (-0.00971706339438-0j)
actual force: n=  45 MOL[i].f[n]=  0.0932352550056
all forces: n= 

s=  0 force(s,n)=  (0.0932352550056-0j)
s=  1 force(s,n)=  (0.138715853133-0j)
actual force: n=  46 MOL[i].f[n]=  0.00856693341442
all forces: n= 

s=  0 force(s,n)=  (0.00856693341442-0j)
s=  1 force(s,n)=  (0.0288102484567-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0336864748089
all forces: n= 

s=  0 force(s,n)=  (-0.0336864748089-0j)
s=  1 force(s,n)=  (-0.0458140917673-0j)
actual force: n=  48 MOL[i].f[n]=  -0.176609777369
all forces: n= 

s=  0 force(s,n)=  (-0.176609777369-0j)
s=  1 force(s,n)=  (-0.188967380409-0j)
actual force: n=  49 MOL[i].f[n]=  0.0527773350111
all forces: n= 

s=  0 force(s,n)=  (0.0527773350111-0j)
s=  1 force(s,n)=  (0.0669528382136-0j)
actual force: n=  50 MOL[i].f[n]=  -0.11848005184
all forces: n= 

s=  0 force(s,n)=  (-0.11848005184-0j)
s=  1 force(s,n)=  (-0.119677103772-0j)
actual force: n=  51 MOL[i].f[n]=  0.137649065988
all forces: n= 

s=  0 force(s,n)=  (0.137649065988-0j)
s=  1 force(s,n)=  (0.12904135178-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0361945228359
all forces: n= 

s=  0 force(s,n)=  (-0.0361945228359-0j)
s=  1 force(s,n)=  (-0.0397444333184-0j)
actual force: n=  53 MOL[i].f[n]=  0.00513310488736
all forces: n= 

s=  0 force(s,n)=  (0.00513310488736-0j)
s=  1 force(s,n)=  (0.0202456726163-0j)
actual force: n=  54 MOL[i].f[n]=  -0.142872621705
all forces: n= 

s=  0 force(s,n)=  (-0.142872621705-0j)
s=  1 force(s,n)=  (-0.129925134348-0j)
actual force: n=  55 MOL[i].f[n]=  0.0668359521046
all forces: n= 

s=  0 force(s,n)=  (0.0668359521046-0j)
s=  1 force(s,n)=  (0.0598579741296-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0219095348047
all forces: n= 

s=  0 force(s,n)=  (-0.0219095348047-0j)
s=  1 force(s,n)=  (-0.0369350037687-0j)
actual force: n=  57 MOL[i].f[n]=  0.0292392879026
all forces: n= 

s=  0 force(s,n)=  (0.0292392879026-0j)
s=  1 force(s,n)=  (0.0310035481543-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0504047013921
all forces: n= 

s=  0 force(s,n)=  (-0.0504047013921-0j)
s=  1 force(s,n)=  (-0.0520347562732-0j)
actual force: n=  59 MOL[i].f[n]=  0.0594469940358
all forces: n= 

s=  0 force(s,n)=  (0.0594469940358-0j)
s=  1 force(s,n)=  (0.057921060582-0j)
actual force: n=  60 MOL[i].f[n]=  0.0900346664268
all forces: n= 

s=  0 force(s,n)=  (0.0900346664268-0j)
s=  1 force(s,n)=  (0.0973131513183-0j)
actual force: n=  61 MOL[i].f[n]=  0.0126753375626
all forces: n= 

s=  0 force(s,n)=  (0.0126753375626-0j)
s=  1 force(s,n)=  (0.000400998824937-0j)
actual force: n=  62 MOL[i].f[n]=  0.139130636205
all forces: n= 

s=  0 force(s,n)=  (0.139130636205-0j)
s=  1 force(s,n)=  (0.137688270968-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0354587813561
all forces: n= 

s=  0 force(s,n)=  (-0.0354587813561-0j)
s=  1 force(s,n)=  (-0.0366094540573-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00414305524465
all forces: n= 

s=  0 force(s,n)=  (-0.00414305524465-0j)
s=  1 force(s,n)=  (0.0027644151373-0j)
actual force: n=  65 MOL[i].f[n]=  0.000862865127651
all forces: n= 

s=  0 force(s,n)=  (0.000862865127651-0j)
s=  1 force(s,n)=  (0.000616274828814-0j)
actual force: n=  66 MOL[i].f[n]=  -0.127944254401
all forces: n= 

s=  0 force(s,n)=  (-0.127944254401-0j)
s=  1 force(s,n)=  (-0.124249245314-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0313790200195
all forces: n= 

s=  0 force(s,n)=  (-0.0313790200195-0j)
s=  1 force(s,n)=  (-0.0286587390655-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0944483290547
all forces: n= 

s=  0 force(s,n)=  (-0.0944483290547-0j)
s=  1 force(s,n)=  (-0.0895728827167-0j)
actual force: n=  69 MOL[i].f[n]=  0.0934308994342
all forces: n= 

s=  0 force(s,n)=  (0.0934308994342-0j)
s=  1 force(s,n)=  (0.0944000112627-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0190236774419
all forces: n= 

s=  0 force(s,n)=  (-0.0190236774419-0j)
s=  1 force(s,n)=  (-0.0218254361248-0j)
actual force: n=  71 MOL[i].f[n]=  0.0346061085356
all forces: n= 

s=  0 force(s,n)=  (0.0346061085356-0j)
s=  1 force(s,n)=  (0.0329362403212-0j)
actual force: n=  72 MOL[i].f[n]=  0.0126498680477
all forces: n= 

s=  0 force(s,n)=  (0.0126498680477-0j)
s=  1 force(s,n)=  (0.0121222114101-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00239720281478
all forces: n= 

s=  0 force(s,n)=  (-0.00239720281478-0j)
s=  1 force(s,n)=  (-0.00196386556019-0j)
actual force: n=  74 MOL[i].f[n]=  0.01266029294
all forces: n= 

s=  0 force(s,n)=  (0.01266029294-0j)
s=  1 force(s,n)=  (0.0121450644738-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0340645959769
all forces: n= 

s=  0 force(s,n)=  (-0.0340645959769-0j)
s=  1 force(s,n)=  (-0.0333341314528-0j)
actual force: n=  76 MOL[i].f[n]=  0.00128206242371
all forces: n= 

s=  0 force(s,n)=  (0.00128206242371-0j)
s=  1 force(s,n)=  (0.00546501672337-0j)
actual force: n=  77 MOL[i].f[n]=  0.05150851367
all forces: n= 

s=  0 force(s,n)=  (0.05150851367-0j)
s=  1 force(s,n)=  (0.0520848263489-0j)
half  4.40859016096 -17.3051429617 0.0370274096156 -113.536059675
end  4.40859016096 -16.9348688656 0.0370274096156 0.186597542531
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.40859016096 -16.9348688656 0.0370274096156
n= 0 D(0,1,n)=  -1.64424308962
n= 1 D(0,1,n)=  0.761957885118
n= 2 D(0,1,n)=  0.537235590705
n= 3 D(0,1,n)=  -0.441477386905
n= 4 D(0,1,n)=  0.209241951658
n= 5 D(0,1,n)=  0.71743551375
n= 6 D(0,1,n)=  1.02280085175
n= 7 D(0,1,n)=  0.516466834841
n= 8 D(0,1,n)=  0.316888834991
n= 9 D(0,1,n)=  -1.99397784381
n= 10 D(0,1,n)=  0.0651042319941
n= 11 D(0,1,n)=  -1.35687640655
n= 12 D(0,1,n)=  0.41385399567
n= 13 D(0,1,n)=  -1.41039652203
n= 14 D(0,1,n)=  2.27047912491
n= 15 D(0,1,n)=  1.7528162782
n= 16 D(0,1,n)=  0.154730215085
n= 17 D(0,1,n)=  -1.46168173812
n= 18 D(0,1,n)=  0.362325251761
n= 19 D(0,1,n)=  0.213743420056
n= 20 D(0,1,n)=  0.121487285874
n= 21 D(0,1,n)=  0.0360540600924
n= 22 D(0,1,n)=  0.0729668041943
n= 23 D(0,1,n)=  0.0260555155527
n= 24 D(0,1,n)=  -0.203762219295
n= 25 D(0,1,n)=  0.348670282926
n= 26 D(0,1,n)=  0.222484898593
n= 27 D(0,1,n)=  -0.0142294703323
n= 28 D(0,1,n)=  0.135599803912
n= 29 D(0,1,n)=  0.0624703698344
n= 30 D(0,1,n)=  0.71176804638
n= 31 D(0,1,n)=  -0.0838677690979
n= 32 D(0,1,n)=  -0.507629161033
n= 33 D(0,1,n)=  1.78327031464
n= 34 D(0,1,n)=  -1.47968796064
n= 35 D(0,1,n)=  -0.357908634233
n= 36 D(0,1,n)=  -0.295454758684
n= 37 D(0,1,n)=  0.0802894701346
n= 38 D(0,1,n)=  0.251876374912
n= 39 D(0,1,n)=  -2.23518669598
n= 40 D(0,1,n)=  0.925145944689
n= 41 D(0,1,n)=  -1.01407753476
n= 42 D(0,1,n)=  -0.0802535875536
n= 43 D(0,1,n)=  -0.271802976079
n= 44 D(0,1,n)=  -0.00377392258495
n= 45 D(0,1,n)=  -0.231979527086
n= 46 D(0,1,n)=  0.40813200525
n= 47 D(0,1,n)=  -0.212410580863
n= 48 D(0,1,n)=  1.00171918972
n= 49 D(0,1,n)=  -0.900683769932
n= 50 D(0,1,n)=  2.05269755176
n= 51 D(0,1,n)=  0.19275452309
n= 52 D(0,1,n)=  0.595189695015
n= 53 D(0,1,n)=  0.0797826492739
n= 54 D(0,1,n)=  1.36375847549
n= 55 D(0,1,n)=  -1.18669197481
n= 56 D(0,1,n)=  -1.77006509335
n= 57 D(0,1,n)=  0.0579129201345
n= 58 D(0,1,n)=  0.294897528879
n= 59 D(0,1,n)=  -0.6373135465
n= 60 D(0,1,n)=  0.0508084850041
n= 61 D(0,1,n)=  -0.383699465267
n= 62 D(0,1,n)=  -0.218627803816
n= 63 D(0,1,n)=  -0.252091471101
n= 64 D(0,1,n)=  -0.257782671672
n= 65 D(0,1,n)=  0.137145255
n= 66 D(0,1,n)=  -0.407916194553
n= 67 D(0,1,n)=  0.450074696301
n= 68 D(0,1,n)=  0.289418204528
n= 69 D(0,1,n)=  -0.93390022184
n= 70 D(0,1,n)=  0.759407108769
n= 71 D(0,1,n)=  0.337533994066
n= 72 D(0,1,n)=  0.00536733434747
n= 73 D(0,1,n)=  -0.0109757049842
n= 74 D(0,1,n)=  0.0138382392557
n= 75 D(0,1,n)=  -0.020737259524
n= 76 D(0,1,n)=  -0.00602906432113
n= 77 D(0,1,n)=  0.103535018823
v=  [0.00029210467315612942, 6.3103002904133404e-05, 0.00040600017193850033, -0.00075656953729977055, 0.00041993027084842577, -0.00052301293433458171, 0.00071641744036947006, -0.00036543308720446936, -0.00044468510519326919, 0.00031928017475265399, -7.8155397900980149e-05, -0.00013948437384768739, 0.00036264067733638209, -0.00044039865815047091, 0.00011267139454432974, -0.0010142391655112125, 1.6449579425543747e-05, -0.00043276701226002109, 0.0023545961329596251, 0.00031447577120610016, -2.3968121303179068e-05, -0.00035158772414470827, 0.0023864273228876584, 0.00034843890894916286, -0.0016687292569723582, -0.0018813571720205837, 0.00033203201799896864, 0.0023884836434999129, -0.0017688761372413187, -0.00036990537325362486, 0.0015887028724725432, -0.0014295073901449712, -0.0022145194337560041, -0.0005137594039320198, 0.00015985684898906099, 0.0008690912345295838, 0.0010558847848214483, 0.00010431049801501449, -0.0018313444372704333, 4.6668248729060289e-07, -5.0600526927273878e-05, -0.00012546566652864725, 0.0025856501463105536, -0.0014864406701468856, 0.0041067460424498315, -0.00020878929110652162, 0.0010784599797497767, 0.00027540172578491431, 7.3443275265114164e-05, -0.00037631366386998587, -0.0003471472521078433, 0.00030946029437995927, -0.00030053081620312041, -0.00037032006863413233, -0.0001457465901426068, 0.00049079565180983661, -0.00028785236290158748, -0.00068792523435273322, -5.2147607569466337e-05, 0.0018599131252687712, 0.00042627628153843721, -6.0264624793256849e-05, 0.00040200559845446159, 0.00051534169849964527, -0.0050970123984961152, 0.0023887441360281973, -0.00018650328373764511, 8.4533846155946903e-05, 6.1926927778709588e-05, 8.3439637153187671e-05, 0.0017080643529375473, 0.00089872705824388919, -0.0016547179995444962, 0.00067069894606486171, 0.0010155738990110183, -0.0013138464699310316, -0.0013283319500105297, -0.0015049100783712309]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999796
Pold_max = 1.9999520
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9999520
den_err = 1.9990276
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999844
Pold_max = 1.9999796
den_err = 1.9999225
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999604
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999845
Pold_max = 1.9999844
den_err = 1.9999604
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999603
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999844
Pold_max = 1.9999845
den_err = 1.9999603
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999518
Pold_max = 1.9999998
den_err = 0.39999206
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9992351
Pold_max = 1.7064711
den_err = 0.31998120
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6554422
Pold_max = 1.5756459
den_err = 0.25584163
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5923902
Pold_max = 1.4476990
den_err = 0.16694328
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5741246
Pold_max = 1.3662412
den_err = 0.14107455
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5644348
Pold_max = 1.3298130
den_err = 0.11606389
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5588936
Pold_max = 1.3786753
den_err = 0.094504642
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5556849
Pold_max = 1.4158272
den_err = 0.076545610
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5538630
Pold_max = 1.4444405
den_err = 0.061822276
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5528859
Pold_max = 1.4666894
den_err = 0.049850969
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5524278
Pold_max = 1.4841241
den_err = 0.040161551
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5522872
Pold_max = 1.4978764
den_err = 0.032339660
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5523370
Pold_max = 1.5087867
den_err = 0.026035221
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5524966
Pold_max = 1.5174868
den_err = 0.020958637
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5527147
Pold_max = 1.5244568
den_err = 0.016873065
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5529589
Pold_max = 1.5300648
den_err = 0.013586089
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5532090
Pold_max = 1.5345948
den_err = 0.010942005
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5534527
Pold_max = 1.5382676
den_err = 0.0088151396
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5536829
Pold_max = 1.5412559
den_err = 0.0071042202
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5538961
Pold_max = 1.5436953
den_err = 0.0057277258
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5540906
Pold_max = 1.5456928
den_err = 0.0046200816
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5542663
Pold_max = 1.5473334
den_err = 0.0037285652
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5544238
Pold_max = 1.5486849
den_err = 0.0030108007
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5545643
Pold_max = 1.5498011
den_err = 0.0024327345
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5546892
Pold_max = 1.5507257
den_err = 0.0019670037
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5547998
Pold_max = 1.5514934
den_err = 0.0015916222
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5548977
Pold_max = 1.5521326
den_err = 0.0013676688
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5549842
Pold_max = 1.5526660
den_err = 0.0012076092
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5550606
Pold_max = 1.5531123
den_err = 0.0010678469
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5551281
Pold_max = 1.5534867
den_err = 0.00094564597
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5551877
Pold_max = 1.5538015
den_err = 0.00083864295
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5552405
Pold_max = 1.5540668
den_err = 0.00074480124
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5552873
Pold_max = 1.5542910
den_err = 0.00066236889
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5553287
Pold_max = 1.5544809
den_err = 0.00058983995
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5553656
Pold_max = 1.5546422
den_err = 0.00052592004
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5553984
Pold_max = 1.5547795
den_err = 0.00046949610
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5554276
Pold_max = 1.5548967
den_err = 0.00041961019
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5554537
Pold_max = 1.5549970
den_err = 0.00037543689
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5554771
Pold_max = 1.5550832
den_err = 0.00033626398
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5554982
Pold_max = 1.5551573
den_err = 0.00030147585
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5555170
Pold_max = 1.5552212
den_err = 0.00027053956
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5555341
Pold_max = 1.5552766
den_err = 0.00024299279
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5555495
Pold_max = 1.5553247
den_err = 0.00021843379
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5555634
Pold_max = 1.5553666
den_err = 0.00019651276
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5555761
Pold_max = 1.5554032
den_err = 0.00017692451
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5555876
Pold_max = 1.5554352
den_err = 0.00015940228
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5555981
Pold_max = 1.5554634
den_err = 0.00014371248
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5556077
Pold_max = 1.5554882
den_err = 0.00012965018
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5556164
Pold_max = 1.5555102
den_err = 0.00011956970
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5556245
Pold_max = 1.5555297
den_err = 0.00011084561
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5556318
Pold_max = 1.5555470
den_err = 0.00010272823
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5556386
Pold_max = 1.5555625
den_err = 9.5181470e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5556449
Pold_max = 1.5555764
den_err = 8.8170230e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5556507
Pold_max = 1.5555888
den_err = 8.1660586e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5556560
Pold_max = 1.5556000
den_err = 7.5619969e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5556609
Pold_max = 1.5556102
den_err = 7.0017268e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5556655
Pold_max = 1.5556193
den_err = 6.4822903e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5556697
Pold_max = 1.5556276
den_err = 6.0008850e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5556736
Pold_max = 1.5556352
den_err = 5.5548653e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5556773
Pold_max = 1.5556421
den_err = 5.1417403e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5556807
Pold_max = 1.5556484
den_err = 4.7591707e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5556838
Pold_max = 1.5556542
den_err = 4.4049643e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5556868
Pold_max = 1.5556595
den_err = 4.0770708e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5556895
Pold_max = 1.5556644
den_err = 3.7735756e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5556920
Pold_max = 1.5556688
den_err = 3.4926931e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5556944
Pold_max = 1.5556730
den_err = 3.2327607e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5556966
Pold_max = 1.5556768
den_err = 2.9922313e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5556987
Pold_max = 1.5556803
den_err = 2.7696674e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5557006
Pold_max = 1.5556836
den_err = 2.5637339e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5557024
Pold_max = 1.5556866
den_err = 2.3731918e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5557041
Pold_max = 1.5556894
den_err = 2.1968920e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5557056
Pold_max = 1.5556920
den_err = 2.0337697e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5557071
Pold_max = 1.5556944
den_err = 1.8828381e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5557085
Pold_max = 1.5556967
den_err = 1.7431835e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5557097
Pold_max = 1.5556987
den_err = 1.6139600e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5557109
Pold_max = 1.5557007
den_err = 1.4943846e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5557121
Pold_max = 1.5557025
den_err = 1.3837330e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5557131
Pold_max = 1.5557042
den_err = 1.2813351e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5557141
Pold_max = 1.5557058
den_err = 1.1865710e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5557150
Pold_max = 1.5557072
den_err = 1.0988675e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5557158
Pold_max = 1.5557086
den_err = 1.0176946e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5557166
Pold_max = 1.5557099
den_err = 9.4256206e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8010000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7290000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -515.14099
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.4160000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -515.48708
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3700000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.316
actual force: n=  0 MOL[i].f[n]=  0.032831990915
all forces: n= 

s=  0 force(s,n)=  (0.032831990915-0j)
s=  1 force(s,n)=  (0.0458216446294-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0284595954393
all forces: n= 

s=  0 force(s,n)=  (-0.0284595954393-0j)
s=  1 force(s,n)=  (0.0347018926575-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0348764475797
all forces: n= 

s=  0 force(s,n)=  (-0.0348764475797-0j)
s=  1 force(s,n)=  (0.00318264163457-0j)
actual force: n=  3 MOL[i].f[n]=  0.0570810999621
all forces: n= 

s=  0 force(s,n)=  (0.0570810999621-0j)
s=  1 force(s,n)=  (0.0400999955456-0j)
actual force: n=  4 MOL[i].f[n]=  0.0360287117325
all forces: n= 

s=  0 force(s,n)=  (0.0360287117325-0j)
s=  1 force(s,n)=  (0.0422768882482-0j)
actual force: n=  5 MOL[i].f[n]=  0.0475363082456
all forces: n= 

s=  0 force(s,n)=  (0.0475363082456-0j)
s=  1 force(s,n)=  (0.0507849666457-0j)
actual force: n=  6 MOL[i].f[n]=  -0.115709909164
all forces: n= 

s=  0 force(s,n)=  (-0.115709909164-0j)
s=  1 force(s,n)=  (-0.100268569213-0j)
actual force: n=  7 MOL[i].f[n]=  -0.00650110463131
all forces: n= 

s=  0 force(s,n)=  (-0.00650110463131-0j)
s=  1 force(s,n)=  (0.038805469474-0j)
actual force: n=  8 MOL[i].f[n]=  0.0438535826823
all forces: n= 

s=  0 force(s,n)=  (0.0438535826823-0j)
s=  1 force(s,n)=  (0.0918956692434-0j)
actual force: n=  9 MOL[i].f[n]=  0.0178144970077
all forces: n= 

s=  0 force(s,n)=  (0.0178144970077-0j)
s=  1 force(s,n)=  (0.00681897650881-0j)
actual force: n=  10 MOL[i].f[n]=  0.0760073695786
all forces: n= 

s=  0 force(s,n)=  (0.0760073695786-0j)
s=  1 force(s,n)=  (-0.0125849873774-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0110155138197
all forces: n= 

s=  0 force(s,n)=  (-0.0110155138197-0j)
s=  1 force(s,n)=  (-0.0152494281304-0j)
actual force: n=  12 MOL[i].f[n]=  0.031334947446
all forces: n= 

s=  0 force(s,n)=  (0.031334947446-0j)
s=  1 force(s,n)=  (0.0542896844869-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0961178819004
all forces: n= 

s=  0 force(s,n)=  (-0.0961178819004-0j)
s=  1 force(s,n)=  (-0.0783649103261-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0714836113436
all forces: n= 

s=  0 force(s,n)=  (-0.0714836113436-0j)
s=  1 force(s,n)=  (-0.0888672648678-0j)
actual force: n=  15 MOL[i].f[n]=  0.0618845705726
all forces: n= 

s=  0 force(s,n)=  (0.0618845705726-0j)
s=  1 force(s,n)=  (0.0415172980172-0j)
actual force: n=  16 MOL[i].f[n]=  0.0834943430918
all forces: n= 

s=  0 force(s,n)=  (0.0834943430918-0j)
s=  1 force(s,n)=  (0.0236090051899-0j)
actual force: n=  17 MOL[i].f[n]=  0.042073344376
all forces: n= 

s=  0 force(s,n)=  (0.042073344376-0j)
s=  1 force(s,n)=  (-0.00672266661316-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0561890330592
all forces: n= 

s=  0 force(s,n)=  (-0.0561890330592-0j)
s=  1 force(s,n)=  (-0.0538361479268-0j)
actual force: n=  19 MOL[i].f[n]=  -0.00708231161796
all forces: n= 

s=  0 force(s,n)=  (-0.00708231161796-0j)
s=  1 force(s,n)=  (-0.00768096210511-0j)
actual force: n=  20 MOL[i].f[n]=  0.02523203565
all forces: n= 

s=  0 force(s,n)=  (0.02523203565-0j)
s=  1 force(s,n)=  (0.0272063000122-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0186009268267
all forces: n= 

s=  0 force(s,n)=  (-0.0186009268267-0j)
s=  1 force(s,n)=  (-0.0183923594272-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0354307319758
all forces: n= 

s=  0 force(s,n)=  (-0.0354307319758-0j)
s=  1 force(s,n)=  (-0.0342621315637-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0296461412715
all forces: n= 

s=  0 force(s,n)=  (-0.0296461412715-0j)
s=  1 force(s,n)=  (-0.0280595142169-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0455367559361
all forces: n= 

s=  0 force(s,n)=  (-0.0455367559361-0j)
s=  1 force(s,n)=  (-0.0607979612296-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0399638171438
all forces: n= 

s=  0 force(s,n)=  (-0.0399638171438-0j)
s=  1 force(s,n)=  (-0.0286336419767-0j)
actual force: n=  26 MOL[i].f[n]=  0.024171550336
all forces: n= 

s=  0 force(s,n)=  (0.024171550336-0j)
s=  1 force(s,n)=  (0.0097519404067-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0249297854356
all forces: n= 

s=  0 force(s,n)=  (-0.0249297854356-0j)
s=  1 force(s,n)=  (-0.0245896880184-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00837480729723
all forces: n= 

s=  0 force(s,n)=  (-0.00837480729723-0j)
s=  1 force(s,n)=  (-0.0118407736069-0j)
actual force: n=  29 MOL[i].f[n]=  0.00347189604971
all forces: n= 

s=  0 force(s,n)=  (0.00347189604971-0j)
s=  1 force(s,n)=  (0.00222755833676-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0273023586973
all forces: n= 

s=  0 force(s,n)=  (-0.0273023586973-0j)
s=  1 force(s,n)=  (-0.025233030875-0j)
actual force: n=  31 MOL[i].f[n]=  0.00553412062311
all forces: n= 

s=  0 force(s,n)=  (0.00553412062311-0j)
s=  1 force(s,n)=  (0.00340392744123-0j)
actual force: n=  32 MOL[i].f[n]=  0.00506997415121
all forces: n= 

s=  0 force(s,n)=  (0.00506997415121-0j)
s=  1 force(s,n)=  (0.00668004761036-0j)
actual force: n=  33 MOL[i].f[n]=  0.123809100104
all forces: n= 

s=  0 force(s,n)=  (0.123809100104-0j)
s=  1 force(s,n)=  (0.198957138724-0j)
actual force: n=  34 MOL[i].f[n]=  0.0416571026679
all forces: n= 

s=  0 force(s,n)=  (0.0416571026679-0j)
s=  1 force(s,n)=  (0.0472283400265-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0511410673336
all forces: n= 

s=  0 force(s,n)=  (-0.0511410673336-0j)
s=  1 force(s,n)=  (0.0146173960263-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0243439505995
all forces: n= 

s=  0 force(s,n)=  (-0.0243439505995-0j)
s=  1 force(s,n)=  (-0.0322392428509-0j)
actual force: n=  37 MOL[i].f[n]=  -0.021545531497
all forces: n= 

s=  0 force(s,n)=  (-0.021545531497-0j)
s=  1 force(s,n)=  (-0.0205360185694-0j)
actual force: n=  38 MOL[i].f[n]=  0.00652669304612
all forces: n= 

s=  0 force(s,n)=  (0.00652669304612-0j)
s=  1 force(s,n)=  (0.00879316688138-0j)
actual force: n=  39 MOL[i].f[n]=  -0.00159459307523
all forces: n= 

s=  0 force(s,n)=  (-0.00159459307523-0j)
s=  1 force(s,n)=  (-0.125769065797-0j)
actual force: n=  40 MOL[i].f[n]=  0.0717107464461
all forces: n= 

s=  0 force(s,n)=  (0.0717107464461-0j)
s=  1 force(s,n)=  (0.0504766254609-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0158572183163
all forces: n= 

s=  0 force(s,n)=  (-0.0158572183163-0j)
s=  1 force(s,n)=  (-0.0793433709022-0j)
actual force: n=  42 MOL[i].f[n]=  0.0432927785663
all forces: n= 

s=  0 force(s,n)=  (0.0432927785663-0j)
s=  1 force(s,n)=  (0.0589583129867-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0685119015459
all forces: n= 

s=  0 force(s,n)=  (-0.0685119015459-0j)
s=  1 force(s,n)=  (-0.0661971837578-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0113516058429
all forces: n= 

s=  0 force(s,n)=  (-0.0113516058429-0j)
s=  1 force(s,n)=  (-0.0118848424934-0j)
actual force: n=  45 MOL[i].f[n]=  0.108603280007
all forces: n= 

s=  0 force(s,n)=  (0.108603280007-0j)
s=  1 force(s,n)=  (0.151418974016-0j)
actual force: n=  46 MOL[i].f[n]=  0.00375887440775
all forces: n= 

s=  0 force(s,n)=  (0.00375887440775-0j)
s=  1 force(s,n)=  (0.0261098486431-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0505897751563
all forces: n= 

s=  0 force(s,n)=  (-0.0505897751563-0j)
s=  1 force(s,n)=  (-0.0608989987951-0j)
actual force: n=  48 MOL[i].f[n]=  -0.184913768836
all forces: n= 

s=  0 force(s,n)=  (-0.184913768836-0j)
s=  1 force(s,n)=  (-0.196216471371-0j)
actual force: n=  49 MOL[i].f[n]=  0.052785895264
all forces: n= 

s=  0 force(s,n)=  (0.052785895264-0j)
s=  1 force(s,n)=  (0.0655754270507-0j)
actual force: n=  50 MOL[i].f[n]=  -0.102725727895
all forces: n= 

s=  0 force(s,n)=  (-0.102725727895-0j)
s=  1 force(s,n)=  (-0.105012656299-0j)
actual force: n=  51 MOL[i].f[n]=  0.14263141335
all forces: n= 

s=  0 force(s,n)=  (0.14263141335-0j)
s=  1 force(s,n)=  (0.135650604842-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0427390503063
all forces: n= 

s=  0 force(s,n)=  (-0.0427390503063-0j)
s=  1 force(s,n)=  (-0.045802456786-0j)
actual force: n=  53 MOL[i].f[n]=  0.034799511872
all forces: n= 

s=  0 force(s,n)=  (0.034799511872-0j)
s=  1 force(s,n)=  (0.0497348408741-0j)
actual force: n=  54 MOL[i].f[n]=  -0.134954885932
all forces: n= 

s=  0 force(s,n)=  (-0.134954885932-0j)
s=  1 force(s,n)=  (-0.123915183092-0j)
actual force: n=  55 MOL[i].f[n]=  0.066854146326
all forces: n= 

s=  0 force(s,n)=  (0.066854146326-0j)
s=  1 force(s,n)=  (0.059228480049-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0121968523544
all forces: n= 

s=  0 force(s,n)=  (-0.0121968523544-0j)
s=  1 force(s,n)=  (-0.0257350861286-0j)
actual force: n=  57 MOL[i].f[n]=  0.0260155620567
all forces: n= 

s=  0 force(s,n)=  (0.0260155620567-0j)
s=  1 force(s,n)=  (0.0274085516325-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0456597966009
all forces: n= 

s=  0 force(s,n)=  (-0.0456597966009-0j)
s=  1 force(s,n)=  (-0.046975755139-0j)
actual force: n=  59 MOL[i].f[n]=  0.0423557889624
all forces: n= 

s=  0 force(s,n)=  (0.0423557889624-0j)
s=  1 force(s,n)=  (0.041226415176-0j)
actual force: n=  60 MOL[i].f[n]=  0.0729047269876
all forces: n= 

s=  0 force(s,n)=  (0.0729047269876-0j)
s=  1 force(s,n)=  (0.0817938976513-0j)
actual force: n=  61 MOL[i].f[n]=  0.0184918017941
all forces: n= 

s=  0 force(s,n)=  (0.0184918017941-0j)
s=  1 force(s,n)=  (0.00715864996233-0j)
actual force: n=  62 MOL[i].f[n]=  0.129886122367
all forces: n= 

s=  0 force(s,n)=  (0.129886122367-0j)
s=  1 force(s,n)=  (0.128015088529-0j)
actual force: n=  63 MOL[i].f[n]=  -0.047406401874
all forces: n= 

s=  0 force(s,n)=  (-0.047406401874-0j)
s=  1 force(s,n)=  (-0.0482923781171-0j)
actual force: n=  64 MOL[i].f[n]=  0.00152323739163
all forces: n= 

s=  0 force(s,n)=  (0.00152323739163-0j)
s=  1 force(s,n)=  (0.00738198101069-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0074712188881
all forces: n= 

s=  0 force(s,n)=  (-0.0074712188881-0j)
s=  1 force(s,n)=  (-0.00741536894652-0j)
actual force: n=  66 MOL[i].f[n]=  -0.109971779388
all forces: n= 

s=  0 force(s,n)=  (-0.109971779388-0j)
s=  1 force(s,n)=  (-0.107656097941-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0347449330787
all forces: n= 

s=  0 force(s,n)=  (-0.0347449330787-0j)
s=  1 force(s,n)=  (-0.0326617181713-0j)
actual force: n=  68 MOL[i].f[n]=  -0.100994363558
all forces: n= 

s=  0 force(s,n)=  (-0.100994363558-0j)
s=  1 force(s,n)=  (-0.0976589274125-0j)
actual force: n=  69 MOL[i].f[n]=  0.0907351325278
all forces: n= 

s=  0 force(s,n)=  (0.0907351325278-0j)
s=  1 force(s,n)=  (0.0917373974247-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0207042928862
all forces: n= 

s=  0 force(s,n)=  (-0.0207042928862-0j)
s=  1 force(s,n)=  (-0.0229601243073-0j)
actual force: n=  71 MOL[i].f[n]=  0.0313598463098
all forces: n= 

s=  0 force(s,n)=  (0.0313598463098-0j)
s=  1 force(s,n)=  (0.0298033495882-0j)
actual force: n=  72 MOL[i].f[n]=  0.0151691310378
all forces: n= 

s=  0 force(s,n)=  (0.0151691310378-0j)
s=  1 force(s,n)=  (0.0148307505693-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00390732535626
all forces: n= 

s=  0 force(s,n)=  (-0.00390732535626-0j)
s=  1 force(s,n)=  (-0.00355566402618-0j)
actual force: n=  74 MOL[i].f[n]=  0.0107085071257
all forces: n= 

s=  0 force(s,n)=  (0.0107085071257-0j)
s=  1 force(s,n)=  (0.0101219876648-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0326540817182
all forces: n= 

s=  0 force(s,n)=  (-0.0326540817182-0j)
s=  1 force(s,n)=  (-0.0320970311746-0j)
actual force: n=  76 MOL[i].f[n]=  0.00189673195346
all forces: n= 

s=  0 force(s,n)=  (0.00189673195346-0j)
s=  1 force(s,n)=  (0.00609979249888-0j)
actual force: n=  77 MOL[i].f[n]=  0.0523043821858
all forces: n= 

s=  0 force(s,n)=  (0.0523043821858-0j)
s=  1 force(s,n)=  (0.0528067561767-0j)
half  4.39345877021 -16.5645947694 0.0570810999621 -113.539947431
end  4.39345877021 -15.9937837698 0.0570810999621 0.190074562189
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.39345877021 -15.9937837698 0.0570810999621
n= 0 D(0,1,n)=  1.53346400234
n= 1 D(0,1,n)=  0.25635267551
n= 2 D(0,1,n)=  0.787173177206
n= 3 D(0,1,n)=  -0.163676512724
n= 4 D(0,1,n)=  -0.0865691754531
n= 5 D(0,1,n)=  0.160499167373
n= 6 D(0,1,n)=  1.47039954952
n= 7 D(0,1,n)=  0.359452099068
n= 8 D(0,1,n)=  0.209202188331
n= 9 D(0,1,n)=  -1.91603551616
n= 10 D(0,1,n)=  1.03519153854
n= 11 D(0,1,n)=  -1.63693076973
n= 12 D(0,1,n)=  -0.148509998312
n= 13 D(0,1,n)=  -1.64371767591
n= 14 D(0,1,n)=  -1.24212867664
n= 15 D(0,1,n)=  -0.855317290107
n= 16 D(0,1,n)=  0.093381376293
n= 17 D(0,1,n)=  1.70534722671
n= 18 D(0,1,n)=  0.171150124118
n= 19 D(0,1,n)=  -0.012797745013
n= 20 D(0,1,n)=  0.0173547868441
n= 21 D(0,1,n)=  0.0410244705378
n= 22 D(0,1,n)=  0.0989948510462
n= 23 D(0,1,n)=  0.025272278236
n= 24 D(0,1,n)=  -0.0853608653328
n= 25 D(0,1,n)=  0.310886488084
n= 26 D(0,1,n)=  0.192062104743
n= 27 D(0,1,n)=  -0.00958181295574
n= 28 D(0,1,n)=  0.410945586833
n= 29 D(0,1,n)=  0.154355685989
n= 30 D(0,1,n)=  0.443537944226
n= 31 D(0,1,n)=  0.0817275749095
n= 32 D(0,1,n)=  0.203257986071
n= 33 D(0,1,n)=  1.09812979773
n= 34 D(0,1,n)=  -0.834423788705
n= 35 D(0,1,n)=  0.0786669962094
n= 36 D(0,1,n)=  -0.0581519506219
n= 37 D(0,1,n)=  -0.261671469307
n= 38 D(0,1,n)=  0.147088808516
n= 39 D(0,1,n)=  -2.14095417115
n= 40 D(0,1,n)=  0.839557759797
n= 41 D(0,1,n)=  -0.402483856996
n= 42 D(0,1,n)=  -0.0930110060451
n= 43 D(0,1,n)=  -0.24759933834
n= 44 D(0,1,n)=  0.0460438915224
n= 45 D(0,1,n)=  0.358913376539
n= 46 D(0,1,n)=  -0.822412568858
n= 47 D(0,1,n)=  -1.279036579
n= 48 D(0,1,n)=  0.661445490174
n= 49 D(0,1,n)=  -0.600698794293
n= 50 D(0,1,n)=  1.66749583844
n= 51 D(0,1,n)=  -1.53373420381
n= 52 D(0,1,n)=  0.743033541837
n= 53 D(0,1,n)=  -0.926163501683
n= 54 D(0,1,n)=  0.786463718346
n= 55 D(0,1,n)=  -0.972469692823
n= 56 D(0,1,n)=  -0.835570844245
n= 57 D(0,1,n)=  -0.0755216669567
n= 58 D(0,1,n)=  0.604666949381
n= 59 D(0,1,n)=  -0.844653808303
n= 60 D(0,1,n)=  0.150121068264
n= 61 D(0,1,n)=  0.222909419897
n= 62 D(0,1,n)=  0.0687797499453
n= 63 D(0,1,n)=  1.78248219408
n= 64 D(0,1,n)=  -0.771000771779
n= 65 D(0,1,n)=  0.684001983498
n= 66 D(0,1,n)=  -0.613368696808
n= 67 D(0,1,n)=  0.402008764393
n= 68 D(0,1,n)=  0.546622611452
n= 69 D(0,1,n)=  -0.77857900988
n= 70 D(0,1,n)=  0.807214533284
n= 71 D(0,1,n)=  0.371171409559
n= 72 D(0,1,n)=  0.00813385371524
n= 73 D(0,1,n)=  -0.00772479289065
n= 74 D(0,1,n)=  0.00520706360001
n= 75 D(0,1,n)=  -0.0334628887203
n= 76 D(0,1,n)=  -0.00523734550072
n= 77 D(0,1,n)=  0.0973650823483
v=  [0.00032209597028231304, 3.7105792283566015e-05, 0.00037414130889310454, -0.00070442721569383279, 0.00045284170169769989, -0.00047958956873466038, 0.00061071899901834321, -0.00037137170241518575, -0.00040462582789642788, 0.000335553323532918, -8.7243478402807062e-06, -0.0001495468019477303, 0.00039126445838332842, -0.00052820021616977006, 4.7372697520205339e-05, -0.00095770897980384942, 9.2719814103148614e-05, -0.00039433394325918698, 0.0017429749264395783, 0.00023738435779516173, 0.0002506841951188211, -0.00055405999833657192, 0.0020007615468617254, 2.5738771467524628e-05, -0.0021643997479967366, -0.0023163658690539594, 0.00059514088417901415, 0.0021171213399283836, -0.0018600364485090637, -0.00033211356344264837, 0.001291514957712038, -0.0013692681343996629, -0.0021593324419434817, -0.00041677839322261796, 0.00019248730924248321, 0.00082903188190850622, 0.00079089933078343782, -0.00013021398571193773, -0.0017603009674308659, -7.8237956045448155e-07, 5.571278402158123e-06, -0.00013788679759301883, 0.0030568948006263557, -0.0022321970856450895, 0.0039831830892613088, -0.00010958259821938463, 0.001081893628337054, 0.00022918908573556741, -9.5471360409353005e-05, -0.00032809491670259027, -0.00044098493121103738, 0.00043975093402975044, -0.00033957199283921063, -0.00033853148465513822, -0.00026902489187850907, 0.0005518654349908539, -0.00029899391760999016, -0.00040474418304948243, -0.00054915740407362004, 0.0023209585880194254, 0.00049287313625398694, -4.3372773079440427e-05, 0.00052065369684622031, -6.800077370717518e-07, -0.005080431862392115, 0.0023074194421915215, -0.00028696007052379205, 5.2795118696789531e-05, -3.0329188318337789e-05, 0.0010710973384693097, 0.0014826968051128622, 0.0012400809843039541, -0.0014896010412680468, 0.00062816746049634375, 0.0011321366816695183, -0.0016692882309101145, -0.0013076859017932727, -0.00093557354422824362]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999808
Pold_max = 1.9998977
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998977
den_err = 1.9992634
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999855
Pold_max = 1.9999808
den_err = 1.9999258
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999592
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999855
Pold_max = 1.9999855
den_err = 1.9999592
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999591
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999855
Pold_max = 1.9999855
den_err = 1.9999591
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999544
Pold_max = 1.9999998
den_err = 0.39999181
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9992783
Pold_max = 1.7160211
den_err = 0.31998267
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6545959
Pold_max = 1.5829547
den_err = 0.25585091
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5923630
Pold_max = 1.4498167
den_err = 0.16600584
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5748196
Pold_max = 1.3673649
den_err = 0.14056932
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5656656
Pold_max = 1.3312086
den_err = 0.11577535
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5605393
Pold_max = 1.3799308
den_err = 0.094336509
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5576577
Pold_max = 1.4170777
den_err = 0.076448866
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5560960
Pold_max = 1.4457701
den_err = 0.061769920
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5553277
Pold_max = 1.4681476
den_err = 0.049826980
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5550387
Pold_max = 1.4857373
den_err = 0.040155862
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5550360
Pold_max = 1.4996554
den_err = 0.032345696
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5551994
Pold_max = 1.5107320
den_err = 0.026048585
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5554534
Pold_max = 1.5195928
den_err = 0.020976356
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5557506
Pold_max = 1.5267141
den_err = 0.016893122
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5560617
Pold_max = 1.5324620
den_err = 0.013607122
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5563686
Pold_max = 1.5371197
den_err = 0.010963108
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5566611
Pold_max = 1.5409081
den_err = 0.0088357211
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5569336
Pold_max = 1.5440002
den_err = 0.0071239097
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5571834
Pold_max = 1.5465324
den_err = 0.0057463058
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5574100
Pold_max = 1.5486126
den_err = 0.0046374405
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5576140
Pold_max = 1.5503268
den_err = 0.0037446633
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5577966
Pold_max = 1.5517434
den_err = 0.0030256466
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5579593
Pold_max = 1.5529176
den_err = 0.0024463682
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5581040
Pold_max = 1.5538934
den_err = 0.0019794846
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5582325
Pold_max = 1.5547066
den_err = 0.0016030209
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5583464
Pold_max = 1.5553861
den_err = 0.0013576966
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5584473
Pold_max = 1.5559553
den_err = 0.0011987290
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5585368
Pold_max = 1.5564335
den_err = 0.0010599566
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5586161
Pold_max = 1.5568363
den_err = 0.00093864422
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5586866
Pold_max = 1.5571764
den_err = 0.00083243257
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5587492
Pold_max = 1.5574643
den_err = 0.00073929193
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5588049
Pold_max = 1.5577088
den_err = 0.00065747833
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5588546
Pold_max = 1.5579169
den_err = 0.00058549416
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5588989
Pold_max = 1.5580945
den_err = 0.00052205324
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5589386
Pold_max = 1.5582465
den_err = 0.00046605029
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5589742
Pold_max = 1.5583770
den_err = 0.00041653451
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5590061
Pold_max = 1.5584893
den_err = 0.00037268695
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5590349
Pold_max = 1.5585863
den_err = 0.00033380111
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5590608
Pold_max = 1.5586702
den_err = 0.00029926648
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5590843
Pold_max = 1.5587432
den_err = 0.00026855451
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5591055
Pold_max = 1.5588067
den_err = 0.00024120672
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5591248
Pold_max = 1.5588622
den_err = 0.00021682467
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5591424
Pold_max = 1.5589109
den_err = 0.00019506140
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5591583
Pold_max = 1.5589537
den_err = 0.00017887472
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5591729
Pold_max = 1.5589914
den_err = 0.00016641549
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5591863
Pold_max = 1.5590248
den_err = 0.00015474996
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5591986
Pold_max = 1.5590544
den_err = 0.00014384245
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5592098
Pold_max = 1.5590808
den_err = 0.00013365593
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5592201
Pold_max = 1.5591044
den_err = 0.00012415272
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5592297
Pold_max = 1.5591254
den_err = 0.00011529512
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5592384
Pold_max = 1.5591444
den_err = 0.00010704587
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5592465
Pold_max = 1.5591614
den_err = 9.9368532e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5592540
Pold_max = 1.5591768
den_err = 9.2227784e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5592610
Pold_max = 1.5591908
den_err = 8.5589584e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5592674
Pold_max = 1.5592034
den_err = 7.9421337e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5592734
Pold_max = 1.5592149
den_err = 7.3691980e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5592789
Pold_max = 1.5592254
den_err = 6.8372028e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5592840
Pold_max = 1.5592350
den_err = 6.3433595e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5592888
Pold_max = 1.5592438
den_err = 5.8850384e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5592933
Pold_max = 1.5592518
den_err = 5.4597664e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5592974
Pold_max = 1.5592592
den_err = 5.0652225e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5593013
Pold_max = 1.5592660
den_err = 4.6992327e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5593049
Pold_max = 1.5592723
den_err = 4.3597644e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5593082
Pold_max = 1.5592781
den_err = 4.0449193e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5593114
Pold_max = 1.5592835
den_err = 3.7529274e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5593143
Pold_max = 1.5592884
den_err = 3.4821397e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5593170
Pold_max = 1.5592930
den_err = 3.2310212e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5593196
Pold_max = 1.5592973
den_err = 2.9981447e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5593220
Pold_max = 1.5593012
den_err = 2.7821838e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5593242
Pold_max = 1.5593049
den_err = 2.5819064e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5593263
Pold_max = 1.5593083
den_err = 2.3961688e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5593282
Pold_max = 1.5593115
den_err = 2.2239097e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5593300
Pold_max = 1.5593144
den_err = 2.0641448e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5593317
Pold_max = 1.5593172
den_err = 1.9159610e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5593333
Pold_max = 1.5593198
den_err = 1.7785120e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5593348
Pold_max = 1.5593221
den_err = 1.6510134e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5593362
Pold_max = 1.5593244
den_err = 1.5327382e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5593375
Pold_max = 1.5593265
den_err = 1.4230126e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5593387
Pold_max = 1.5593284
den_err = 1.3212124e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5593398
Pold_max = 1.5593302
den_err = 1.2267594e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5593409
Pold_max = 1.5593319
den_err = 1.1391177e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5593419
Pold_max = 1.5593335
den_err = 1.0577910e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5593428
Pold_max = 1.5593350
den_err = 9.8231945e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9260000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7590000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -514.46539
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3080000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -514.80948
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3540000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.347
actual force: n=  0 MOL[i].f[n]=  0.0377989004649
all forces: n= 

s=  0 force(s,n)=  (0.0377989004649-0j)
s=  1 force(s,n)=  (0.0555721806707-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0264534353421
all forces: n= 

s=  0 force(s,n)=  (-0.0264534353421-0j)
s=  1 force(s,n)=  (0.0343102074738-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0432760278389
all forces: n= 

s=  0 force(s,n)=  (-0.0432760278389-0j)
s=  1 force(s,n)=  (-0.00881767934034-0j)
actual force: n=  3 MOL[i].f[n]=  0.0735313157929
all forces: n= 

s=  0 force(s,n)=  (0.0735313157929-0j)
s=  1 force(s,n)=  (0.0496325288685-0j)
actual force: n=  4 MOL[i].f[n]=  0.0520171339449
all forces: n= 

s=  0 force(s,n)=  (0.0520171339449-0j)
s=  1 force(s,n)=  (0.0568839634844-0j)
actual force: n=  5 MOL[i].f[n]=  0.0531686655605
all forces: n= 

s=  0 force(s,n)=  (0.0531686655605-0j)
s=  1 force(s,n)=  (0.0596685531918-0j)
actual force: n=  6 MOL[i].f[n]=  -0.140348805051
all forces: n= 

s=  0 force(s,n)=  (-0.140348805051-0j)
s=  1 force(s,n)=  (-0.120820755312-0j)
actual force: n=  7 MOL[i].f[n]=  -0.00318918269603
all forces: n= 

s=  0 force(s,n)=  (-0.00318918269603-0j)
s=  1 force(s,n)=  (0.0428751773192-0j)
actual force: n=  8 MOL[i].f[n]=  0.0630887239668
all forces: n= 

s=  0 force(s,n)=  (0.0630887239668-0j)
s=  1 force(s,n)=  (0.107576018087-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0223923922973
all forces: n= 

s=  0 force(s,n)=  (-0.0223923922973-0j)
s=  1 force(s,n)=  (-0.0337555119513-0j)
actual force: n=  10 MOL[i].f[n]=  0.0476734790803
all forces: n= 

s=  0 force(s,n)=  (0.0476734790803-0j)
s=  1 force(s,n)=  (-0.0394245794667-0j)
actual force: n=  11 MOL[i].f[n]=  -0.024000118294
all forces: n= 

s=  0 force(s,n)=  (-0.024000118294-0j)
s=  1 force(s,n)=  (-0.0231012419594-0j)
actual force: n=  12 MOL[i].f[n]=  0.0198740835241
all forces: n= 

s=  0 force(s,n)=  (0.0198740835241-0j)
s=  1 force(s,n)=  (0.0459621433825-0j)
actual force: n=  13 MOL[i].f[n]=  -0.113468624698
all forces: n= 

s=  0 force(s,n)=  (-0.113468624698-0j)
s=  1 force(s,n)=  (-0.0944012012271-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0837918126577
all forces: n= 

s=  0 force(s,n)=  (-0.0837918126577-0j)
s=  1 force(s,n)=  (-0.103000470901-0j)
actual force: n=  15 MOL[i].f[n]=  0.107672912285
all forces: n= 

s=  0 force(s,n)=  (0.107672912285-0j)
s=  1 force(s,n)=  (0.0841057311097-0j)
actual force: n=  16 MOL[i].f[n]=  0.0899289358623
all forces: n= 

s=  0 force(s,n)=  (0.0899289358623-0j)
s=  1 force(s,n)=  (0.0319928353008-0j)
actual force: n=  17 MOL[i].f[n]=  0.0237488697946
all forces: n= 

s=  0 force(s,n)=  (0.0237488697946-0j)
s=  1 force(s,n)=  (-0.0239821431184-0j)
actual force: n=  18 MOL[i].f[n]=  -0.070099941453
all forces: n= 

s=  0 force(s,n)=  (-0.070099941453-0j)
s=  1 force(s,n)=  (-0.067779811693-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0154161573701
all forces: n= 

s=  0 force(s,n)=  (-0.0154161573701-0j)
s=  1 force(s,n)=  (-0.0160263621088-0j)
actual force: n=  20 MOL[i].f[n]=  0.0272259425097
all forces: n= 

s=  0 force(s,n)=  (0.0272259425097-0j)
s=  1 force(s,n)=  (0.0291972273475-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0215170714825
all forces: n= 

s=  0 force(s,n)=  (-0.0215170714825-0j)
s=  1 force(s,n)=  (-0.0210147800726-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0498118552115
all forces: n= 

s=  0 force(s,n)=  (-0.0498118552115-0j)
s=  1 force(s,n)=  (-0.0485965211283-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0402373835769
all forces: n= 

s=  0 force(s,n)=  (-0.0402373835769-0j)
s=  1 force(s,n)=  (-0.0383537942547-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0060411241067
all forces: n= 

s=  0 force(s,n)=  (-0.0060411241067-0j)
s=  1 force(s,n)=  (-0.0231433447627-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0174701519034
all forces: n= 

s=  0 force(s,n)=  (-0.0174701519034-0j)
s=  1 force(s,n)=  (-0.00672731749809-0j)
actual force: n=  26 MOL[i].f[n]=  0.0376586342891
all forces: n= 

s=  0 force(s,n)=  (0.0376586342891-0j)
s=  1 force(s,n)=  (0.0225549136032-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0263578055932
all forces: n= 

s=  0 force(s,n)=  (-0.0263578055932-0j)
s=  1 force(s,n)=  (-0.025762811338-0j)
actual force: n=  28 MOL[i].f[n]=  0.00170461377188
all forces: n= 

s=  0 force(s,n)=  (0.00170461377188-0j)
s=  1 force(s,n)=  (-0.00205161396519-0j)
actual force: n=  29 MOL[i].f[n]=  0.0150552032638
all forces: n= 

s=  0 force(s,n)=  (0.0150552032638-0j)
s=  1 force(s,n)=  (0.0138270817161-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0560861050592
all forces: n= 

s=  0 force(s,n)=  (-0.0560861050592-0j)
s=  1 force(s,n)=  (-0.0536756032243-0j)
actual force: n=  31 MOL[i].f[n]=  0.0156117215236
all forces: n= 

s=  0 force(s,n)=  (0.0156117215236-0j)
s=  1 force(s,n)=  (0.0132552673145-0j)
actual force: n=  32 MOL[i].f[n]=  0.0307811738052
all forces: n= 

s=  0 force(s,n)=  (0.0307811738052-0j)
s=  1 force(s,n)=  (0.0323903032828-0j)
actual force: n=  33 MOL[i].f[n]=  0.137682552794
all forces: n= 

s=  0 force(s,n)=  (0.137682552794-0j)
s=  1 force(s,n)=  (0.214166318011-0j)
actual force: n=  34 MOL[i].f[n]=  0.0313253043867
all forces: n= 

s=  0 force(s,n)=  (0.0313253043867-0j)
s=  1 force(s,n)=  (0.0357208492481-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0802164418935
all forces: n= 

s=  0 force(s,n)=  (-0.0802164418935-0j)
s=  1 force(s,n)=  (-0.0111881797626-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0237722329273
all forces: n= 

s=  0 force(s,n)=  (-0.0237722329273-0j)
s=  1 force(s,n)=  (-0.0317437849597-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0177743933012
all forces: n= 

s=  0 force(s,n)=  (-0.0177743933012-0j)
s=  1 force(s,n)=  (-0.0168132212916-0j)
actual force: n=  38 MOL[i].f[n]=  0.00985363971193
all forces: n= 

s=  0 force(s,n)=  (0.00985363971193-0j)
s=  1 force(s,n)=  (0.0115620376002-0j)
actual force: n=  39 MOL[i].f[n]=  0.0316438914041
all forces: n= 

s=  0 force(s,n)=  (0.0316438914041-0j)
s=  1 force(s,n)=  (-0.0923471928459-0j)
actual force: n=  40 MOL[i].f[n]=  0.0146304338372
all forces: n= 

s=  0 force(s,n)=  (0.0146304338372-0j)
s=  1 force(s,n)=  (-0.00657348545628-0j)
actual force: n=  41 MOL[i].f[n]=  0.00911223545966
all forces: n= 

s=  0 force(s,n)=  (0.00911223545966-0j)
s=  1 force(s,n)=  (-0.0580826873973-0j)
actual force: n=  42 MOL[i].f[n]=  0.00594212000466
all forces: n= 

s=  0 force(s,n)=  (0.00594212000466-0j)
s=  1 force(s,n)=  (0.0211951804455-0j)
actual force: n=  43 MOL[i].f[n]=  -0.00527062107106
all forces: n= 

s=  0 force(s,n)=  (-0.00527062107106-0j)
s=  1 force(s,n)=  (-0.00284134630674-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0191145990245
all forces: n= 

s=  0 force(s,n)=  (-0.0191145990245-0j)
s=  1 force(s,n)=  (-0.0191721854156-0j)
actual force: n=  45 MOL[i].f[n]=  0.115460449432
all forces: n= 

s=  0 force(s,n)=  (0.115460449432-0j)
s=  1 force(s,n)=  (0.156137377643-0j)
actual force: n=  46 MOL[i].f[n]=  -0.00067752479603
all forces: n= 

s=  0 force(s,n)=  (-0.00067752479603-0j)
s=  1 force(s,n)=  (0.0232507656169-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0655064576359
all forces: n= 

s=  0 force(s,n)=  (-0.0655064576359-0j)
s=  1 force(s,n)=  (-0.0747340605099-0j)
actual force: n=  48 MOL[i].f[n]=  -0.180262745284
all forces: n= 

s=  0 force(s,n)=  (-0.180262745284-0j)
s=  1 force(s,n)=  (-0.190620557669-0j)
actual force: n=  49 MOL[i].f[n]=  0.0472971664207
all forces: n= 

s=  0 force(s,n)=  (0.0472971664207-0j)
s=  1 force(s,n)=  (0.0588726889099-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0753771983829
all forces: n= 

s=  0 force(s,n)=  (-0.0753771983829-0j)
s=  1 force(s,n)=  (-0.07829515103-0j)
actual force: n=  51 MOL[i].f[n]=  0.139615272263
all forces: n= 

s=  0 force(s,n)=  (0.139615272263-0j)
s=  1 force(s,n)=  (0.133942483202-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0499310478498
all forces: n= 

s=  0 force(s,n)=  (-0.0499310478498-0j)
s=  1 force(s,n)=  (-0.0526075973976-0j)
actual force: n=  53 MOL[i].f[n]=  0.0626917957908
all forces: n= 

s=  0 force(s,n)=  (0.0626917957908-0j)
s=  1 force(s,n)=  (0.0775781335323-0j)
actual force: n=  54 MOL[i].f[n]=  -0.117040395258
all forces: n= 

s=  0 force(s,n)=  (-0.117040395258-0j)
s=  1 force(s,n)=  (-0.107666390952-0j)
actual force: n=  55 MOL[i].f[n]=  0.0645175538777
all forces: n= 

s=  0 force(s,n)=  (0.0645175538777-0j)
s=  1 force(s,n)=  (0.0563839282902-0j)
actual force: n=  56 MOL[i].f[n]=  -0.000706121151072
all forces: n= 

s=  0 force(s,n)=  (-0.000706121151072-0j)
s=  1 force(s,n)=  (-0.0129911775695-0j)
actual force: n=  57 MOL[i].f[n]=  0.0182946823368
all forces: n= 

s=  0 force(s,n)=  (0.0182946823368-0j)
s=  1 force(s,n)=  (0.0193679100081-0j)
actual force: n=  58 MOL[i].f[n]=  -0.036329292527
all forces: n= 

s=  0 force(s,n)=  (-0.036329292527-0j)
s=  1 force(s,n)=  (-0.0373642163844-0j)
actual force: n=  59 MOL[i].f[n]=  0.0155851499709
all forces: n= 

s=  0 force(s,n)=  (0.0155851499709-0j)
s=  1 force(s,n)=  (0.0147492225723-0j)
actual force: n=  60 MOL[i].f[n]=  0.0529695599752
all forces: n= 

s=  0 force(s,n)=  (0.0529695599752-0j)
s=  1 force(s,n)=  (0.0631872331524-0j)
actual force: n=  61 MOL[i].f[n]=  0.0251711049989
all forces: n= 

s=  0 force(s,n)=  (0.0251711049989-0j)
s=  1 force(s,n)=  (0.0147491379705-0j)
actual force: n=  62 MOL[i].f[n]=  0.118623058897
all forces: n= 

s=  0 force(s,n)=  (0.118623058897-0j)
s=  1 force(s,n)=  (0.116212645377-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0536173151303
all forces: n= 

s=  0 force(s,n)=  (-0.0536173151303-0j)
s=  1 force(s,n)=  (-0.0543023257778-0j)
actual force: n=  64 MOL[i].f[n]=  0.00764436367588
all forces: n= 

s=  0 force(s,n)=  (0.00764436367588-0j)
s=  1 force(s,n)=  (0.0126609473967-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0147190902668
all forces: n= 

s=  0 force(s,n)=  (-0.0147190902668-0j)
s=  1 force(s,n)=  (-0.0144761322751-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0945339215456
all forces: n= 

s=  0 force(s,n)=  (-0.0945339215456-0j)
s=  1 force(s,n)=  (-0.0934725360554-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0392554550191
all forces: n= 

s=  0 force(s,n)=  (-0.0392554550191-0j)
s=  1 force(s,n)=  (-0.0375608195093-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0984620812519
all forces: n= 

s=  0 force(s,n)=  (-0.0984620812519-0j)
s=  1 force(s,n)=  (-0.0962934889306-0j)
actual force: n=  69 MOL[i].f[n]=  0.0768462832081
all forces: n= 

s=  0 force(s,n)=  (0.0768462832081-0j)
s=  1 force(s,n)=  (0.077874190606-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0202873604295
all forces: n= 

s=  0 force(s,n)=  (-0.0202873604295-0j)
s=  1 force(s,n)=  (-0.0221227647771-0j)
actual force: n=  71 MOL[i].f[n]=  0.0246773421107
all forces: n= 

s=  0 force(s,n)=  (0.0246773421107-0j)
s=  1 force(s,n)=  (0.0232377521579-0j)
actual force: n=  72 MOL[i].f[n]=  0.0171684497919
all forces: n= 

s=  0 force(s,n)=  (0.0171684497919-0j)
s=  1 force(s,n)=  (0.0169792869001-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00516851605597
all forces: n= 

s=  0 force(s,n)=  (-0.00516851605597-0j)
s=  1 force(s,n)=  (-0.00496485320467-0j)
actual force: n=  74 MOL[i].f[n]=  0.00764425050843
all forces: n= 

s=  0 force(s,n)=  (0.00764425050843-0j)
s=  1 force(s,n)=  (0.0070159715466-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0224306180896
all forces: n= 

s=  0 force(s,n)=  (-0.0224306180896-0j)
s=  1 force(s,n)=  (-0.0220171573861-0j)
actual force: n=  76 MOL[i].f[n]=  0.00298180689094
all forces: n= 

s=  0 force(s,n)=  (0.00298180689094-0j)
s=  1 force(s,n)=  (0.00712013139693-0j)
actual force: n=  77 MOL[i].f[n]=  0.0464926463349
all forces: n= 

s=  0 force(s,n)=  (0.0464926463349-0j)
s=  1 force(s,n)=  (0.0469185324505-0j)
half  4.3793702259 -15.4229727702 0.0735313157929 -113.539218461
end  4.3793702259 -14.6876596122 0.0735313157929 0.189347833051
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.3793702259 -14.6876596122 0.0735313157929
n= 0 D(0,1,n)=  1.22420786732
n= 1 D(0,1,n)=  1.47321413124
n= 2 D(0,1,n)=  0.984668447275
n= 3 D(0,1,n)=  0.808480826595
n= 4 D(0,1,n)=  1.27504494802
n= 5 D(0,1,n)=  0.278796505232
n= 6 D(0,1,n)=  -0.226098891451
n= 7 D(0,1,n)=  -0.180631646153
n= 8 D(0,1,n)=  0.155428342728
n= 9 D(0,1,n)=  -0.0270892791608
n= 10 D(0,1,n)=  -1.97107474616
n= 11 D(0,1,n)=  0.779380118295
n= 12 D(0,1,n)=  0.480425139347
n= 13 D(0,1,n)=  1.46336766169
n= 14 D(0,1,n)=  -4.34664287945
n= 15 D(0,1,n)=  -2.61069302784
n= 16 D(0,1,n)=  -2.24659882233
n= 17 D(0,1,n)=  1.21943112302
n= 18 D(0,1,n)=  0.156179143979
n= 19 D(0,1,n)=  0.0463401889163
n= 20 D(0,1,n)=  -0.0374160853737
n= 21 D(0,1,n)=  0.0382505094848
n= 22 D(0,1,n)=  0.00740517417615
n= 23 D(0,1,n)=  -0.107440756944
n= 24 D(0,1,n)=  -0.131777724414
n= 25 D(0,1,n)=  0.195821683812
n= 26 D(0,1,n)=  0.33544026386
n= 27 D(0,1,n)=  -0.207563825336
n= 28 D(0,1,n)=  0.520165666111
n= 29 D(0,1,n)=  0.522600715339
n= 30 D(0,1,n)=  0.331739114946
n= 31 D(0,1,n)=  -0.328508390852
n= 32 D(0,1,n)=  -0.237167909116
n= 33 D(0,1,n)=  -0.916421857689
n= 34 D(0,1,n)=  0.332431120359
n= 35 D(0,1,n)=  1.41875905247
n= 36 D(0,1,n)=  -0.611872381689
n= 37 D(0,1,n)=  -0.452154484478
n= 38 D(0,1,n)=  -0.164900297715
n= 39 D(0,1,n)=  2.87963780609
n= 40 D(0,1,n)=  -0.25228215797
n= 41 D(0,1,n)=  -1.33302639576
n= 42 D(0,1,n)=  0.134683977537
n= 43 D(0,1,n)=  0.285872468179
n= 44 D(0,1,n)=  -0.0615059397359
n= 45 D(0,1,n)=  -0.0855028676756
n= 46 D(0,1,n)=  -0.56310266995
n= 47 D(0,1,n)=  0.28093035075
n= 48 D(0,1,n)=  0.121152063844
n= 49 D(0,1,n)=  -0.136128716092
n= 50 D(0,1,n)=  1.01414837093
n= 51 D(0,1,n)=  -0.0254908880658
n= 52 D(0,1,n)=  -0.670418973469
n= 53 D(0,1,n)=  -0.253306360765
n= 54 D(0,1,n)=  -1.98802432765
n= 55 D(0,1,n)=  -0.84199599435
n= 56 D(0,1,n)=  -1.45884854186
n= 57 D(0,1,n)=  -1.1468243147
n= 58 D(0,1,n)=  0.680828945847
n= 59 D(0,1,n)=  -0.308777414538
n= 60 D(0,1,n)=  0.587557436524
n= 61 D(0,1,n)=  0.512624722956
n= 62 D(0,1,n)=  -0.394685138831
n= 63 D(0,1,n)=  0.674511080337
n= 64 D(0,1,n)=  -0.0947885503753
n= 65 D(0,1,n)=  0.113633364527
n= 66 D(0,1,n)=  -0.447415857934
n= 67 D(0,1,n)=  0.400624612527
n= 68 D(0,1,n)=  0.611785681391
n= 69 D(0,1,n)=  1.02884326357
n= 70 D(0,1,n)=  0.554346147263
n= 71 D(0,1,n)=  0.855265725661
n= 72 D(0,1,n)=  0.00818712503783
n= 73 D(0,1,n)=  -0.0074259394204
n= 74 D(0,1,n)=  0.00580859793091
n= 75 D(0,1,n)=  -0.0490801110191
n= 76 D(0,1,n)=  -0.00297637949248
n= 77 D(0,1,n)=  0.127641060677
v=  [0.00035662442936421648, 1.2941164515246051e-05, 0.00033460961516438279, -0.00063725798597114892, 0.0005003582024128919, -0.00043102116937212344, 0.0004825134715352593, -0.00037428495023113413, -0.00034699567471147772, 0.00031509836871487226, 3.4824320281529533e-05, -0.00017147037888471533, 0.00040941899386748613, -0.00063185129376141082, -2.9169269022883195e-05, -0.0008593521572419267, 0.00017486790687850712, -0.00037263987626626709, 0.00097993259532640122, 6.9578502145519925e-05, 0.00054704031480627127, -0.000788274692991028, 0.0014585563277159849, -0.00041224771362783133, -0.002230157768979041, -0.002506529586126756, 0.0010050575188997306, 0.0018302149459140187, -0.0018414816189444932, -0.00016823671624863944, 0.00068101412903256639, -0.0011993335504737828, -0.0018242774029825135, -0.00030893015657630602, 0.00021702475986322533, 0.00076619747309851168, 0.00053213706005109682, -0.00032368938979270056, -0.0016530434710635817, 2.4004623725801428e-05, 1.7031455880700716e-05, -0.00013074908474351293, 0.0031215751556470553, -0.0022895681319700847, 0.0037751194604536465, -4.1120328121167277e-06, 0.001081274724429561, 0.00016935038634846746, -0.00026013738899714674, -0.00028489000186752365, -0.00050984033383016372, 0.00056728639554469212, -0.00038518290007173901, -0.00028126391657491364, -0.00037593870283287299, 0.00061080079267928017, -0.00029963894365497498, -0.00020560539965119325, -0.00094460406897735349, 0.0024906039389007871, 0.00054125965707055898, -2.0379525701607858e-05, 0.00062901323601060721, -0.00058430790067179751, -0.0049972224765035917, 0.0021472012063948401, -0.00037331471581213122, 1.6936129263277286e-05, -0.00012027212056794474, 0.0019075740296207197, 0.0012618675936555783, 0.0015086954261930999, -0.0013027213709106368, 0.00057190783376918062, 0.0012153448357231313, -0.0019134469386159678, -0.0012752287437153083, -0.00042949812528073365]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999816
Pold_max = 1.9998348
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998348
den_err = 1.9993588
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999862
Pold_max = 1.9999816
den_err = 1.9999310
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999579
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999862
Pold_max = 1.9999862
den_err = 1.9999579
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999578
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999862
Pold_max = 1.9999862
den_err = 1.9999578
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999562
Pold_max = 1.9999998
den_err = 0.39999155
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9993142
Pold_max = 1.7238036
den_err = 0.31998368
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6535898
Pold_max = 1.5888601
den_err = 0.25585855
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5911819
Pold_max = 1.4541218
den_err = 0.16508042
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5742447
Pold_max = 1.3675077
den_err = 0.13999335
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5655492
Pold_max = 1.3321728
den_err = 0.11538585
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5607748
Pold_max = 1.3805872
den_err = 0.094067525
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5581660
Pold_max = 1.4175796
den_err = 0.076262461
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5568174
Pold_max = 1.4462186
den_err = 0.061641796
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5562172
Pold_max = 1.4686081
den_err = 0.049740559
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5560618
Pold_max = 1.4862500
den_err = 0.040099422
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5561665
Pold_max = 1.5002434
den_err = 0.032310792
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5564171
Pold_max = 1.5114071
den_err = 0.026029074
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5567427
Pold_max = 1.5203590
den_err = 0.020967747
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5570992
Pold_max = 1.5275706
den_err = 0.016892129
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5574599
Pold_max = 1.5334050
den_err = 0.013611342
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5578088
Pold_max = 1.5381438
den_err = 0.010970786
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5581371
Pold_max = 1.5420070
den_err = 0.0088455852
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5584403
Pold_max = 1.5451674
den_err = 0.0071350415
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5587169
Pold_max = 1.5477613
den_err = 0.0057580496
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5589668
Pold_max = 1.5498971
den_err = 0.0046493347
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5591913
Pold_max = 1.5516611
den_err = 0.0037563893
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5593921
Pold_max = 1.5531222
den_err = 0.0030369907
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5595710
Pold_max = 1.5543361
den_err = 0.0024571933
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5597302
Pold_max = 1.5553473
den_err = 0.0019897094
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5598716
Pold_max = 1.5561920
den_err = 0.0016126041
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5599973
Pold_max = 1.5568996
den_err = 0.0013527864
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5601088
Pold_max = 1.5574940
den_err = 0.0011945754
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5602080
Pold_max = 1.5579947
den_err = 0.0010564747
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5602962
Pold_max = 1.5584175
den_err = 0.00093574974
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5603747
Pold_max = 1.5587756
den_err = 0.00083004593
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5604447
Pold_max = 1.5590797
den_err = 0.00073734011
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5605072
Pold_max = 1.5593387
den_err = 0.00065589585
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5605631
Pold_max = 1.5595599
den_err = 0.00058422331
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5606133
Pold_max = 1.5597494
den_err = 0.00052104383
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5606583
Pold_max = 1.5599121
den_err = 0.00046525915
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5606988
Pold_max = 1.5600523
den_err = 0.00041592483
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5607353
Pold_max = 1.5601735
den_err = 0.00037222756
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5607683
Pold_max = 1.5602786
den_err = 0.00033346580
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5607982
Pold_max = 1.5603699
den_err = 0.00029903329
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5608253
Pold_max = 1.5604496
den_err = 0.00026840512
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5608500
Pold_max = 1.5605193
den_err = 0.00024375567
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5608725
Pold_max = 1.5605805
den_err = 0.00022774423
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5608930
Pold_max = 1.5606344
den_err = 0.00021263229
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5609117
Pold_max = 1.5606820
den_err = 0.00019840010
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5609289
Pold_max = 1.5607242
den_err = 0.00018502162
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5609447
Pold_max = 1.5607617
den_err = 0.00017246616
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5609593
Pold_max = 1.5607952
den_err = 0.00016069980
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5609726
Pold_max = 1.5608251
den_err = 0.00014968649
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5609850
Pold_max = 1.5608519
den_err = 0.00013938903
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5609964
Pold_max = 1.5608761
den_err = 0.00012976975
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5610069
Pold_max = 1.5608978
den_err = 0.00012079110
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5610167
Pold_max = 1.5609175
den_err = 0.00011241615
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5610257
Pold_max = 1.5609354
den_err = 0.00010460885
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5610341
Pold_max = 1.5609517
den_err = 9.7334362e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5610419
Pold_max = 1.5609665
den_err = 9.0559175e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5610492
Pold_max = 1.5609800
den_err = 8.4251261e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5610559
Pold_max = 1.5609924
den_err = 7.8380135e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5610622
Pold_max = 1.5610037
den_err = 7.2916893e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5610681
Pold_max = 1.5610142
den_err = 6.7834214e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5610735
Pold_max = 1.5610238
den_err = 6.3106349e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5610786
Pold_max = 1.5610326
den_err = 5.8709084e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5610834
Pold_max = 1.5610408
den_err = 5.4619693e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5610878
Pold_max = 1.5610484
den_err = 5.0816886e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5610920
Pold_max = 1.5610554
den_err = 4.7280744e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5610959
Pold_max = 1.5610619
den_err = 4.3992657e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5610995
Pold_max = 1.5610679
den_err = 4.0935253e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5611029
Pold_max = 1.5610735
den_err = 3.8092335e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5611061
Pold_max = 1.5610787
den_err = 3.5448809e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5611091
Pold_max = 1.5610835
den_err = 3.2990621e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5611119
Pold_max = 1.5610881
den_err = 3.0704691e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5611145
Pold_max = 1.5610923
den_err = 2.8578852e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5611169
Pold_max = 1.5610962
den_err = 2.6601790e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5611192
Pold_max = 1.5610998
den_err = 2.4762988e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5611214
Pold_max = 1.5611033
den_err = 2.3052674e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5611234
Pold_max = 1.5611065
den_err = 2.1461767e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5611253
Pold_max = 1.5611094
den_err = 1.9981830e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5611270
Pold_max = 1.5611122
den_err = 1.8605028e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5611287
Pold_max = 1.5611148
den_err = 1.7324084e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5611302
Pold_max = 1.5611173
den_err = 1.6132239e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5611317
Pold_max = 1.5611196
den_err = 1.5023216e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5611330
Pold_max = 1.5611217
den_err = 1.3991185e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5611343
Pold_max = 1.5611237
den_err = 1.3030734e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5611355
Pold_max = 1.5611256
den_err = 1.2136833e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5611366
Pold_max = 1.5611273
den_err = 1.1304814e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5611377
Pold_max = 1.5611290
den_err = 1.0530339e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.5611387
Pold_max = 1.5611305
den_err = 9.8093802e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 7.0040000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7920000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.85169
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.4010000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -514.19300
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3700000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.567
actual force: n=  0 MOL[i].f[n]=  0.0343263046821
all forces: n= 

s=  0 force(s,n)=  (0.0343263046821-0j)
s=  1 force(s,n)=  (0.0557003956855-0j)
actual force: n=  1 MOL[i].f[n]=  -0.026696787478
all forces: n= 

s=  0 force(s,n)=  (-0.026696787478-0j)
s=  1 force(s,n)=  (0.0312772505972-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0477497999443
all forces: n= 

s=  0 force(s,n)=  (-0.0477497999443-0j)
s=  1 force(s,n)=  (-0.0157716690966-0j)
actual force: n=  3 MOL[i].f[n]=  0.0854954521443
all forces: n= 

s=  0 force(s,n)=  (0.0854954521443-0j)
s=  1 force(s,n)=  (0.0568391223476-0j)
actual force: n=  4 MOL[i].f[n]=  0.0580902206636
all forces: n= 

s=  0 force(s,n)=  (0.0580902206636-0j)
s=  1 force(s,n)=  (0.0624337312352-0j)
actual force: n=  5 MOL[i].f[n]=  0.0531226131183
all forces: n= 

s=  0 force(s,n)=  (0.0531226131183-0j)
s=  1 force(s,n)=  (0.0615510183778-0j)
actual force: n=  6 MOL[i].f[n]=  -0.157592961383
all forces: n= 

s=  0 force(s,n)=  (-0.157592961383-0j)
s=  1 force(s,n)=  (-0.135805485423-0j)
actual force: n=  7 MOL[i].f[n]=  0.00243942866214
all forces: n= 

s=  0 force(s,n)=  (0.00243942866214-0j)
s=  1 force(s,n)=  (0.0483366081529-0j)
actual force: n=  8 MOL[i].f[n]=  0.0780280932499
all forces: n= 

s=  0 force(s,n)=  (0.0780280932499-0j)
s=  1 force(s,n)=  (0.119807413067-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0573780065826
all forces: n= 

s=  0 force(s,n)=  (-0.0573780065826-0j)
s=  1 force(s,n)=  (-0.0679305867709-0j)
actual force: n=  10 MOL[i].f[n]=  0.0208677131351
all forces: n= 

s=  0 force(s,n)=  (0.0208677131351-0j)
s=  1 force(s,n)=  (-0.0638210768077-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0345530181121
all forces: n= 

s=  0 force(s,n)=  (-0.0345530181121-0j)
s=  1 force(s,n)=  (-0.0303140136537-0j)
actual force: n=  12 MOL[i].f[n]=  0.00975582593059
all forces: n= 

s=  0 force(s,n)=  (0.00975582593059-0j)
s=  1 force(s,n)=  (0.0371965144081-0j)
actual force: n=  13 MOL[i].f[n]=  -0.127002713853
all forces: n= 

s=  0 force(s,n)=  (-0.127002713853-0j)
s=  1 force(s,n)=  (-0.107329212513-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0921506500117
all forces: n= 

s=  0 force(s,n)=  (-0.0921506500117-0j)
s=  1 force(s,n)=  (-0.112002524921-0j)
actual force: n=  15 MOL[i].f[n]=  0.140257678814
all forces: n= 

s=  0 force(s,n)=  (0.140257678814-0j)
s=  1 force(s,n)=  (0.1146265591-0j)
actual force: n=  16 MOL[i].f[n]=  0.0945784786386
all forces: n= 

s=  0 force(s,n)=  (0.0945784786386-0j)
s=  1 force(s,n)=  (0.0391098502716-0j)
actual force: n=  17 MOL[i].f[n]=  0.0121525649494
all forces: n= 

s=  0 force(s,n)=  (0.0121525649494-0j)
s=  1 force(s,n)=  (-0.034757637984-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0757234602549
all forces: n= 

s=  0 force(s,n)=  (-0.0757234602549-0j)
s=  1 force(s,n)=  (-0.0735468782706-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0189895975729
all forces: n= 

s=  0 force(s,n)=  (-0.0189895975729-0j)
s=  1 force(s,n)=  (-0.0195696987784-0j)
actual force: n=  20 MOL[i].f[n]=  0.0274573847506
all forces: n= 

s=  0 force(s,n)=  (0.0274573847506-0j)
s=  1 force(s,n)=  (0.0293545862109-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0227026380587
all forces: n= 

s=  0 force(s,n)=  (-0.0227026380587-0j)
s=  1 force(s,n)=  (-0.0219490196188-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0567906640812
all forces: n= 

s=  0 force(s,n)=  (-0.0567906640812-0j)
s=  1 force(s,n)=  (-0.0555406584384-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0446972610419
all forces: n= 

s=  0 force(s,n)=  (-0.0446972610419-0j)
s=  1 force(s,n)=  (-0.0426142963151-0j)
actual force: n=  24 MOL[i].f[n]=  0.0293523516711
all forces: n= 

s=  0 force(s,n)=  (0.0293523516711-0j)
s=  1 force(s,n)=  (0.0104309370026-0j)
actual force: n=  25 MOL[i].f[n]=  0.00353835881399
all forces: n= 

s=  0 force(s,n)=  (0.00353835881399-0j)
s=  1 force(s,n)=  (0.0133317551248-0j)
actual force: n=  26 MOL[i].f[n]=  0.0476745674793
all forces: n= 

s=  0 force(s,n)=  (0.0476745674793-0j)
s=  1 force(s,n)=  (0.0321214922201-0j)
actual force: n=  27 MOL[i].f[n]=  -0.027583784077
all forces: n= 

s=  0 force(s,n)=  (-0.027583784077-0j)
s=  1 force(s,n)=  (-0.0267777905857-0j)
actual force: n=  28 MOL[i].f[n]=  0.00977756047664
all forces: n= 

s=  0 force(s,n)=  (0.00977756047664-0j)
s=  1 force(s,n)=  (0.00581826025338-0j)
actual force: n=  29 MOL[i].f[n]=  0.0238651559785
all forces: n= 

s=  0 force(s,n)=  (0.0238651559785-0j)
s=  1 force(s,n)=  (0.0226553004486-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0746476114644
all forces: n= 

s=  0 force(s,n)=  (-0.0746476114644-0j)
s=  1 force(s,n)=  (-0.0718631412105-0j)
actual force: n=  31 MOL[i].f[n]=  0.023237723952
all forces: n= 

s=  0 force(s,n)=  (0.023237723952-0j)
s=  1 force(s,n)=  (0.020643333562-0j)
actual force: n=  32 MOL[i].f[n]=  0.04792893012
all forces: n= 

s=  0 force(s,n)=  (0.04792893012-0j)
s=  1 force(s,n)=  (0.0495341987815-0j)
actual force: n=  33 MOL[i].f[n]=  0.146349031803
all forces: n= 

s=  0 force(s,n)=  (0.146349031803-0j)
s=  1 force(s,n)=  (0.224375784093-0j)
actual force: n=  34 MOL[i].f[n]=  0.0189108588418
all forces: n= 

s=  0 force(s,n)=  (0.0189108588418-0j)
s=  1 force(s,n)=  (0.0224286095227-0j)
actual force: n=  35 MOL[i].f[n]=  -0.105555766569
all forces: n= 

s=  0 force(s,n)=  (-0.105555766569-0j)
s=  1 force(s,n)=  (-0.0343084384363-0j)
actual force: n=  36 MOL[i].f[n]=  -0.02273196583
all forces: n= 

s=  0 force(s,n)=  (-0.02273196583-0j)
s=  1 force(s,n)=  (-0.0308015889851-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0112395159167
all forces: n= 

s=  0 force(s,n)=  (-0.0112395159167-0j)
s=  1 force(s,n)=  (-0.0102979699104-0j)
actual force: n=  38 MOL[i].f[n]=  0.012685324068
all forces: n= 

s=  0 force(s,n)=  (0.012685324068-0j)
s=  1 force(s,n)=  (0.0137709446313-0j)
actual force: n=  39 MOL[i].f[n]=  0.0625503372911
all forces: n= 

s=  0 force(s,n)=  (0.0625503372911-0j)
s=  1 force(s,n)=  (-0.0613889492724-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0325254009604
all forces: n= 

s=  0 force(s,n)=  (-0.0325254009604-0j)
s=  1 force(s,n)=  (-0.0536010393428-0j)
actual force: n=  41 MOL[i].f[n]=  0.0358631208348
all forces: n= 

s=  0 force(s,n)=  (0.0358631208348-0j)
s=  1 force(s,n)=  (-0.0333449366014-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0275401638555
all forces: n= 

s=  0 force(s,n)=  (-0.0275401638555-0j)
s=  1 force(s,n)=  (-0.0125179187532-0j)
actual force: n=  43 MOL[i].f[n]=  0.0476202597566
all forces: n= 

s=  0 force(s,n)=  (0.0476202597566-0j)
s=  1 force(s,n)=  (0.0500082305886-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0298604774461
all forces: n= 

s=  0 force(s,n)=  (-0.0298604774461-0j)
s=  1 force(s,n)=  (-0.0294512723539-0j)
actual force: n=  45 MOL[i].f[n]=  0.113647772502
all forces: n= 

s=  0 force(s,n)=  (0.113647772502-0j)
s=  1 force(s,n)=  (0.152820301312-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0046813479177
all forces: n= 

s=  0 force(s,n)=  (-0.0046813479177-0j)
s=  1 force(s,n)=  (0.0202944175093-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0772681246526
all forces: n= 

s=  0 force(s,n)=  (-0.0772681246526-0j)
s=  1 force(s,n)=  (-0.0862926746949-0j)
actual force: n=  48 MOL[i].f[n]=  -0.162640649974
all forces: n= 

s=  0 force(s,n)=  (-0.162640649974-0j)
s=  1 force(s,n)=  (-0.172382263912-0j)
actual force: n=  49 MOL[i].f[n]=  0.0368658324447
all forces: n= 

s=  0 force(s,n)=  (0.0368658324447-0j)
s=  1 force(s,n)=  (0.0474006481884-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0374264574513
all forces: n= 

s=  0 force(s,n)=  (-0.0374264574513-0j)
s=  1 force(s,n)=  (-0.0405397946076-0j)
actual force: n=  51 MOL[i].f[n]=  0.128273823156
all forces: n= 

s=  0 force(s,n)=  (0.128273823156-0j)
s=  1 force(s,n)=  (0.123581782084-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0568282201404
all forces: n= 

s=  0 force(s,n)=  (-0.0568282201404-0j)
s=  1 force(s,n)=  (-0.0592777012811-0j)
actual force: n=  53 MOL[i].f[n]=  0.0867531756888
all forces: n= 

s=  0 force(s,n)=  (0.0867531756888-0j)
s=  1 force(s,n)=  (0.101773558148-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0883755190826
all forces: n= 

s=  0 force(s,n)=  (-0.0883755190826-0j)
s=  1 force(s,n)=  (-0.0803359770063-0j)
actual force: n=  55 MOL[i].f[n]=  0.0593349526817
all forces: n= 

s=  0 force(s,n)=  (0.0593349526817-0j)
s=  1 force(s,n)=  (0.0508885187339-0j)
actual force: n=  56 MOL[i].f[n]=  0.0124939187397
all forces: n= 

s=  0 force(s,n)=  (0.0124939187397-0j)
s=  1 force(s,n)=  (0.00112119441084-0j)
actual force: n=  57 MOL[i].f[n]=  0.00625765209315
all forces: n= 

s=  0 force(s,n)=  (0.00625765209315-0j)
s=  1 force(s,n)=  (0.0070763262125-0j)
actual force: n=  58 MOL[i].f[n]=  -0.022728732791
all forces: n= 

s=  0 force(s,n)=  (-0.022728732791-0j)
s=  1 force(s,n)=  (-0.0235490860889-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0197512307075
all forces: n= 

s=  0 force(s,n)=  (-0.0197512307075-0j)
s=  1 force(s,n)=  (-0.0204187703799-0j)
actual force: n=  60 MOL[i].f[n]=  0.0313488539087
all forces: n= 

s=  0 force(s,n)=  (0.0313488539087-0j)
s=  1 force(s,n)=  (0.0427203645747-0j)
actual force: n=  61 MOL[i].f[n]=  0.0322749575155
all forces: n= 

s=  0 force(s,n)=  (0.0322749575155-0j)
s=  1 force(s,n)=  (0.0226796049145-0j)
actual force: n=  62 MOL[i].f[n]=  0.10544108467
all forces: n= 

s=  0 force(s,n)=  (0.10544108467-0j)
s=  1 force(s,n)=  (0.102468398017-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0535641710542
all forces: n= 

s=  0 force(s,n)=  (-0.0535641710542-0j)
s=  1 force(s,n)=  (-0.054083345813-0j)
actual force: n=  64 MOL[i].f[n]=  0.0134353054842
all forces: n= 

s=  0 force(s,n)=  (0.0134353054842-0j)
s=  1 force(s,n)=  (0.0178079785018-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0202484572343
all forces: n= 

s=  0 force(s,n)=  (-0.0202484572343-0j)
s=  1 force(s,n)=  (-0.0198899742373-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0808192392294
all forces: n= 

s=  0 force(s,n)=  (-0.0808192392294-0j)
s=  1 force(s,n)=  (-0.0809139345966-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0446944702697
all forces: n= 

s=  0 force(s,n)=  (-0.0446944702697-0j)
s=  1 force(s,n)=  (-0.0431990095755-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0887811183325
all forces: n= 

s=  0 force(s,n)=  (-0.0887811183325-0j)
s=  1 force(s,n)=  (-0.0874225285486-0j)
actual force: n=  69 MOL[i].f[n]=  0.0508859443439
all forces: n= 

s=  0 force(s,n)=  (0.0508859443439-0j)
s=  1 force(s,n)=  (0.0519091015475-0j)
actual force: n=  70 MOL[i].f[n]=  -0.017300297304
all forces: n= 

s=  0 force(s,n)=  (-0.017300297304-0j)
s=  1 force(s,n)=  (-0.0188250191146-0j)
actual force: n=  71 MOL[i].f[n]=  0.0146069433951
all forces: n= 

s=  0 force(s,n)=  (0.0146069433951-0j)
s=  1 force(s,n)=  (0.0132791161728-0j)
actual force: n=  72 MOL[i].f[n]=  0.0186933515933
all forces: n= 

s=  0 force(s,n)=  (0.0186933515933-0j)
s=  1 force(s,n)=  (0.0186042740225-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00620637428316
all forces: n= 

s=  0 force(s,n)=  (-0.00620637428316-0j)
s=  1 force(s,n)=  (-0.00616145663847-0j)
actual force: n=  74 MOL[i].f[n]=  0.00380269722098
all forces: n= 

s=  0 force(s,n)=  (0.00380269722098-0j)
s=  1 force(s,n)=  (0.00316407738512-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00589420908647
all forces: n= 

s=  0 force(s,n)=  (-0.00589420908647-0j)
s=  1 force(s,n)=  (-0.00558458217223-0j)
actual force: n=  76 MOL[i].f[n]=  0.00471247150115
all forces: n= 

s=  0 force(s,n)=  (0.00471247150115-0j)
s=  1 force(s,n)=  (0.00871313133259-0j)
actual force: n=  77 MOL[i].f[n]=  0.0361667872395
all forces: n= 

s=  0 force(s,n)=  (0.0361667872395-0j)
s=  1 force(s,n)=  (0.0365272339594-0j)
half  4.36662506618 -13.9523464543 0.0854954521443 -113.531845263
end  4.36662506618 -13.0973919329 0.0854954521443 0.182740396074
Hopping probability matrix = 

     0.69244601     0.30755399
    0.073242090     0.92675791
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.36662506618 -13.0973919329 0.0854954521443
n= 0 D(0,1,n)=  -1.54844292195
n= 1 D(0,1,n)=  -1.77694853895
n= 2 D(0,1,n)=  -0.302667882204
n= 3 D(0,1,n)=  0.982982119301
n= 4 D(0,1,n)=  -0.490666893861
n= 5 D(0,1,n)=  -2.18170478911
n= 6 D(0,1,n)=  0.281327284525
n= 7 D(0,1,n)=  0.121608329353
n= 8 D(0,1,n)=  0.000978322238578
n= 9 D(0,1,n)=  -1.65190759054
n= 10 D(0,1,n)=  2.46240110627
n= 11 D(0,1,n)=  -1.41283691235
n= 12 D(0,1,n)=  2.39318375269
n= 13 D(0,1,n)=  -0.881937472842
n= 14 D(0,1,n)=  -1.23295438866
n= 15 D(0,1,n)=  0.538787172399
n= 16 D(0,1,n)=  0.249544230667
n= 17 D(0,1,n)=  4.17456462252
n= 18 D(0,1,n)=  -0.189906147199
n= 19 D(0,1,n)=  -0.0735178205771
n= 20 D(0,1,n)=  -0.00252308246781
n= 21 D(0,1,n)=  -0.026828113343
n= 22 D(0,1,n)=  0.0265783520765
n= 23 D(0,1,n)=  0.12178199372
n= 24 D(0,1,n)=  0.00263994387074
n= 25 D(0,1,n)=  0.208773670765
n= 26 D(0,1,n)=  0.148483006747
n= 27 D(0,1,n)=  -0.143540902762
n= 28 D(0,1,n)=  0.49398347456
n= 29 D(0,1,n)=  0.0784668709492
n= 30 D(0,1,n)=  -0.484036361968
n= 31 D(0,1,n)=  0.354064044626
n= 32 D(0,1,n)=  0.458539119156
n= 33 D(0,1,n)=  0.183649315658
n= 34 D(0,1,n)=  -0.151804716037
n= 35 D(0,1,n)=  1.65194171656
n= 36 D(0,1,n)=  0.122745571494
n= 37 D(0,1,n)=  -0.550675859796
n= 38 D(0,1,n)=  -0.351129622418
n= 39 D(0,1,n)=  0.515423190557
n= 40 D(0,1,n)=  -0.188970715981
n= 41 D(0,1,n)=  -0.960564810085
n= 42 D(0,1,n)=  -0.00285863103283
n= 43 D(0,1,n)=  -0.3609811221
n= 44 D(0,1,n)=  0.0112188855726
n= 45 D(0,1,n)=  -0.235702952003
n= 46 D(0,1,n)=  1.16214088038
n= 47 D(0,1,n)=  -0.194914145068
n= 48 D(0,1,n)=  -1.04659195076
n= 49 D(0,1,n)=  0.67922248625
n= 50 D(0,1,n)=  -1.31085502849
n= 51 D(0,1,n)=  1.40773121836
n= 52 D(0,1,n)=  -0.188317013097
n= 53 D(0,1,n)=  0.683442199614
n= 54 D(0,1,n)=  -0.950493292436
n= 55 D(0,1,n)=  -1.42157590346
n= 56 D(0,1,n)=  -1.40147281426
n= 57 D(0,1,n)=  0.0255128808446
n= 58 D(0,1,n)=  -0.727584703747
n= 59 D(0,1,n)=  1.88533148907
n= 60 D(0,1,n)=  0.178144601213
n= 61 D(0,1,n)=  0.226615754885
n= 62 D(0,1,n)=  -0.269587617667
n= 63 D(0,1,n)=  -1.45518119003
n= 64 D(0,1,n)=  0.0201284697496
n= 65 D(0,1,n)=  -0.830537664692
n= 66 D(0,1,n)=  0.142888016937
n= 67 D(0,1,n)=  0.128074512553
n= 68 D(0,1,n)=  0.508753215549
n= 69 D(0,1,n)=  0.964564256412
n= 70 D(0,1,n)=  0.687534790993
n= 71 D(0,1,n)=  0.600965846768
n= 72 D(0,1,n)=  0.0140039409092
n= 73 D(0,1,n)=  -0.00400173615374
n= 74 D(0,1,n)=  0.0193184244084
n= 75 D(0,1,n)=  -0.0180932111357
n= 76 D(0,1,n)=  -0.00368760653146
n= 77 D(0,1,n)=  0.107963044596
v=  [0.0003879807490473798, -1.1445760043762666e-05, 0.0002909912296222948, -0.00055915978245875311, 0.0005534223334477022, -0.00038249483789637819, 0.00033855578885678826, -0.00037205658613303144, -0.00027571873829590124, 0.00026268482948173363, 5.3886514426251107e-05, -0.00020303379626892003, 0.00041833072495784724, -0.00074786546228517879, -0.00011334684850704007, -0.00073122987155939466, 0.00026126325408531997, -0.0003615387771222723, 0.00015567790359344164, -0.00013712447789416451, 0.00084591569803898743, -0.0010353943553998459, 0.00084038632917156082, -0.00089878024921700018, -0.0019106555500248367, -0.0024680143248899875, 0.0015239982248433667, 0.0015299636979565928, -0.0017350522499029152, 9.1537027819719552e-05, -0.00013152988003777163, -0.00094638944400894718, -0.0013025679434813542, -0.00019429337294232912, 0.00023183784066517409, 0.00068351449648814354, 0.0002846981629822289, -0.00044603223698951489, -0.0015149629099798637, 7.3000981227768118e-05, -8.4460434001200119e-06, -0.0001026571132904959, 0.0028217987165801255, -0.0017712185690501943, 0.0034500862600490394, 9.9702692333869747e-05, 0.0010769984167053619, 9.8767664428295096e-05, -0.00040870602349747534, -0.00025121387977320938, -0.00054402857446133831, 0.00068446169428760498, -0.00043709422155675212, -0.00020201681043819383, -0.0004566677837573037, 0.00066500195886656202, -0.00028822602537770709, -0.00013749045773420087, -0.0011920077742109613, 0.0022756105336424722, 0.00056989614136342896, 9.1029337413199481e-06, 0.00072533133343714992, -0.0011673573169510532, -0.0048509783198977963, 0.0019267954586971567, -0.000447141302311691, -2.3891280235788458e-05, -0.00020137170743114277, 0.0024614707774394647, 0.0010735527547248813, 0.0016676929361428793, -0.0010992430472425393, 0.00050435105408258888, 0.0012567374373697827, -0.0019776057802381782, -0.0012239331910370345, -3.582034079057651e-05]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999819
Pold_max = 1.9998727
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998727
den_err = 1.9994102
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999865
Pold_max = 1.9999819
den_err = 1.9999337
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999566
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999865
Pold_max = 1.9999865
den_err = 1.9999566
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999564
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999865
Pold_max = 1.9999865
den_err = 1.9999564
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999569
Pold_max = 1.9999998
den_err = 0.39999128
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9993422
Pold_max = 1.7296772
den_err = 0.31998417
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6524248
Pold_max = 1.5932856
den_err = 0.25586440
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5890989
Pold_max = 1.4573311
den_err = 0.16424869
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5726408
Pold_max = 1.3686837
den_err = 0.13941915
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5643116
Pold_max = 1.3326192
den_err = 0.11496067
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5598144
Pold_max = 1.3806236
den_err = 0.093752783
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5574160
Pold_max = 1.4173612
den_err = 0.076031061
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5562281
Pold_max = 1.4458518
den_err = 0.061473230
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5557518
Pold_max = 1.4681646
den_err = 0.049619176
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5556931
Pold_max = 1.4857773
den_err = 0.040013323
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5558741
Pold_max = 1.4997722
den_err = 0.032250966
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5561857
Pold_max = 1.5109564
den_err = 0.025988720
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5565605
Pold_max = 1.5199399
den_err = 0.020941742
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5569573
Pold_max = 1.5271891
den_err = 0.016876625
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5573513
Pold_max = 1.5330634
den_err = 0.013603448
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5577282
Pold_max = 1.5378421
den_err = 0.010968341
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5580802
Pold_max = 1.5417440
den_err = 0.0088469733
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5584037
Pold_max = 1.5449408
den_err = 0.0071390610
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5586977
Pold_max = 1.5475687
den_err = 0.0057638107
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5589629
Pold_max = 1.5497357
den_err = 0.0046561825
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5592008
Pold_max = 1.5515281
den_err = 0.0037638461
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5594134
Pold_max = 1.5530151
den_err = 0.0030447120
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5596030
Pold_max = 1.5542522
den_err = 0.0024649345
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5597717
Pold_max = 1.5552845
den_err = 0.0019973005
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5599217
Pold_max = 1.5561482
den_err = 0.0016199307
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5600552
Pold_max = 1.5568729
den_err = 0.0013531322
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5601739
Pold_max = 1.5574826
den_err = 0.0011952041
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5602795
Pold_max = 1.5579971
den_err = 0.0010573462
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5603737
Pold_max = 1.5584325
den_err = 0.00093682119
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5604578
Pold_max = 1.5588019
den_err = 0.00083127533
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5605329
Pold_max = 1.5591163
den_err = 0.00073868849
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5606001
Pold_max = 1.5593846
den_err = 0.00065732845
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5606604
Pold_max = 1.5596142
den_err = 0.00058571001
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5607147
Pold_max = 1.5598114
den_err = 0.00052255919
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5607635
Pold_max = 1.5599812
den_err = 0.00046678213
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5608076
Pold_max = 1.5601279
den_err = 0.00041743844
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5608475
Pold_max = 1.5602550
den_err = 0.00037371836
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5608836
Pold_max = 1.5603655
den_err = 0.00033492344
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5609164
Pold_max = 1.5604619
den_err = 0.00030223124
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5609463
Pold_max = 1.5605463
den_err = 0.00028351203
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5609736
Pold_max = 1.5606203
den_err = 0.00026570150
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5609986
Pold_max = 1.5606855
den_err = 0.00024880716
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5610214
Pold_max = 1.5607431
den_err = 0.00023282392
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5610424
Pold_max = 1.5607942
den_err = 0.00021773680
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5610616
Pold_max = 1.5608396
den_err = 0.00020352324
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5610794
Pold_max = 1.5608802
den_err = 0.00019015509
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5610957
Pold_max = 1.5609165
den_err = 0.00017760020
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5611109
Pold_max = 1.5609491
den_err = 0.00016582370
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5611249
Pold_max = 1.5609784
den_err = 0.00015478906
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5611378
Pold_max = 1.5610049
den_err = 0.00014445896
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5611499
Pold_max = 1.5610289
den_err = 0.00013479593
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5611610
Pold_max = 1.5610507
den_err = 0.00012576287
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5611714
Pold_max = 1.5610705
den_err = 0.00011732341
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5611811
Pold_max = 1.5610886
den_err = 0.00010944226
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5611901
Pold_max = 1.5611052
den_err = 0.00010208538
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5611985
Pold_max = 1.5611204
den_err = 9.5220123e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5612063
Pold_max = 1.5611343
den_err = 8.8815354e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5612137
Pold_max = 1.5611471
den_err = 8.2841471e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5612205
Pold_max = 1.5611590
den_err = 7.7270439e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5612269
Pold_max = 1.5611699
den_err = 7.2075780e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5612329
Pold_max = 1.5611800
den_err = 6.7232543e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5612385
Pold_max = 1.5611894
den_err = 6.2717270e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5612437
Pold_max = 1.5611981
den_err = 5.8507940e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5612487
Pold_max = 1.5612062
den_err = 5.4583911e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5612533
Pold_max = 1.5612137
den_err = 5.0925864e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5612576
Pold_max = 1.5612207
den_err = 4.7515730e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5612616
Pold_max = 1.5612272
den_err = 4.4336629e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5612654
Pold_max = 1.5612333
den_err = 4.1372801e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5612690
Pold_max = 1.5612390
den_err = 3.8609542e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5612724
Pold_max = 1.5612443
den_err = 3.6033143e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5612755
Pold_max = 1.5612492
den_err = 3.3630822e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5612785
Pold_max = 1.5612538
den_err = 3.1390672e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5612812
Pold_max = 1.5612582
den_err = 2.9301602e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5612838
Pold_max = 1.5612622
den_err = 2.7353279e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5612863
Pold_max = 1.5612660
den_err = 2.5536087e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5612886
Pold_max = 1.5612696
den_err = 2.3841070e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5612907
Pold_max = 1.5612729
den_err = 2.2259891e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5612927
Pold_max = 1.5612760
den_err = 2.0784789e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5612946
Pold_max = 1.5612790
den_err = 1.9408542e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5612964
Pold_max = 1.5612817
den_err = 1.8124424e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5612981
Pold_max = 1.5612843
den_err = 1.6926177e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5612997
Pold_max = 1.5612867
den_err = 1.5807972e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5613011
Pold_max = 1.5612890
den_err = 1.4764386e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5613025
Pold_max = 1.5612911
den_err = 1.3790367e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5613038
Pold_max = 1.5612931
den_err = 1.2881213e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.5613051
Pold_max = 1.5612950
den_err = 1.2032545e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.5613062
Pold_max = 1.5612968
den_err = 1.1240284e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.5613073
Pold_max = 1.5612984
den_err = 1.0500632e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.5613083
Pold_max = 1.5613000
den_err = 9.8100514e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9420000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7430000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -513.34688
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3860000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.68487
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3380000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.409
actual force: n=  0 MOL[i].f[n]=  0.0225870684731
all forces: n= 

s=  0 force(s,n)=  (0.0225870684731-0j)
s=  1 force(s,n)=  (0.046475085526-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0292932773151
all forces: n= 

s=  0 force(s,n)=  (-0.0292932773151-0j)
s=  1 force(s,n)=  (0.0258897826421-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0485478293649
all forces: n= 

s=  0 force(s,n)=  (-0.0485478293649-0j)
s=  1 force(s,n)=  (-0.0180070174253-0j)
actual force: n=  3 MOL[i].f[n]=  0.0924430025191
all forces: n= 

s=  0 force(s,n)=  (0.0924430025191-0j)
s=  1 force(s,n)=  (0.0608562061133-0j)
actual force: n=  4 MOL[i].f[n]=  0.0537334363123
all forces: n= 

s=  0 force(s,n)=  (0.0537334363123-0j)
s=  1 force(s,n)=  (0.0581397040808-0j)
actual force: n=  5 MOL[i].f[n]=  0.0478494539961
all forces: n= 

s=  0 force(s,n)=  (0.0478494539961-0j)
s=  1 force(s,n)=  (0.0571990412425-0j)
actual force: n=  6 MOL[i].f[n]=  -0.167572031072
all forces: n= 

s=  0 force(s,n)=  (-0.167572031072-0j)
s=  1 force(s,n)=  (-0.14493448547-0j)
actual force: n=  7 MOL[i].f[n]=  0.010268163181
all forces: n= 

s=  0 force(s,n)=  (0.010268163181-0j)
s=  1 force(s,n)=  (0.0554413394262-0j)
actual force: n=  8 MOL[i].f[n]=  0.0883672316796
all forces: n= 

s=  0 force(s,n)=  (0.0883672316796-0j)
s=  1 force(s,n)=  (0.128470497766-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0827345955795
all forces: n= 

s=  0 force(s,n)=  (-0.0827345955795-0j)
s=  1 force(s,n)=  (-0.0920976790292-0j)
actual force: n=  10 MOL[i].f[n]=  -0.00130637609447
all forces: n= 

s=  0 force(s,n)=  (-0.00130637609447-0j)
s=  1 force(s,n)=  (-0.083045028056-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0411632073288
all forces: n= 

s=  0 force(s,n)=  (-0.0411632073288-0j)
s=  1 force(s,n)=  (-0.0354844798077-0j)
actual force: n=  12 MOL[i].f[n]=  0.00167121579732
all forces: n= 

s=  0 force(s,n)=  (0.00167121579732-0j)
s=  1 force(s,n)=  (0.0292150539882-0j)
actual force: n=  13 MOL[i].f[n]=  -0.134980477475
all forces: n= 

s=  0 force(s,n)=  (-0.134980477475-0j)
s=  1 force(s,n)=  (-0.11533984277-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0956839535258
all forces: n= 

s=  0 force(s,n)=  (-0.0956839535258-0j)
s=  1 force(s,n)=  (-0.115389411454-0j)
actual force: n=  15 MOL[i].f[n]=  0.158847097839
all forces: n= 

s=  0 force(s,n)=  (0.158847097839-0j)
s=  1 force(s,n)=  (0.132072649866-0j)
actual force: n=  16 MOL[i].f[n]=  0.0970064399494
all forces: n= 

s=  0 force(s,n)=  (0.0970064399494-0j)
s=  1 force(s,n)=  (0.0440564298739-0j)
actual force: n=  17 MOL[i].f[n]=  0.00733046783453
all forces: n= 

s=  0 force(s,n)=  (0.00733046783453-0j)
s=  1 force(s,n)=  (-0.0390926116367-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0729433771816
all forces: n= 

s=  0 force(s,n)=  (-0.0729433771816-0j)
s=  1 force(s,n)=  (-0.0709488755573-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0178355030344
all forces: n= 

s=  0 force(s,n)=  (-0.0178355030344-0j)
s=  1 force(s,n)=  (-0.0183912987247-0j)
actual force: n=  20 MOL[i].f[n]=  0.0259760474288
all forces: n= 

s=  0 force(s,n)=  (0.0259760474288-0j)
s=  1 force(s,n)=  (0.027789127107-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0221828213171
all forces: n= 

s=  0 force(s,n)=  (-0.0221828213171-0j)
s=  1 force(s,n)=  (-0.0212504097437-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0562371379355
all forces: n= 

s=  0 force(s,n)=  (-0.0562371379355-0j)
s=  1 force(s,n)=  (-0.0550137137177-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0431192054291
all forces: n= 

s=  0 force(s,n)=  (-0.0431192054291-0j)
s=  1 force(s,n)=  (-0.0409859144904-0j)
actual force: n=  24 MOL[i].f[n]=  0.0563266076074
all forces: n= 

s=  0 force(s,n)=  (0.0563266076074-0j)
s=  1 force(s,n)=  (0.0360870515508-0j)
actual force: n=  25 MOL[i].f[n]=  0.0204135874863
all forces: n= 

s=  0 force(s,n)=  (0.0204135874863-0j)
s=  1 force(s,n)=  (0.0290976980268-0j)
actual force: n=  26 MOL[i].f[n]=  0.0529438627778
all forces: n= 

s=  0 force(s,n)=  (0.0529438627778-0j)
s=  1 force(s,n)=  (0.0373790616366-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0284512595312
all forces: n= 

s=  0 force(s,n)=  (-0.0284512595312-0j)
s=  1 force(s,n)=  (-0.0274983021491-0j)
actual force: n=  28 MOL[i].f[n]=  0.0148349278283
all forces: n= 

s=  0 force(s,n)=  (0.0148349278283-0j)
s=  1 force(s,n)=  (0.010819298952-0j)
actual force: n=  29 MOL[i].f[n]=  0.0289503364861
all forces: n= 

s=  0 force(s,n)=  (0.0289503364861-0j)
s=  1 force(s,n)=  (0.027784065745-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0832072201513
all forces: n= 

s=  0 force(s,n)=  (-0.0832072201513-0j)
s=  1 force(s,n)=  (-0.0801037424537-0j)
actual force: n=  31 MOL[i].f[n]=  0.0282478983464
all forces: n= 

s=  0 force(s,n)=  (0.0282478983464-0j)
s=  1 force(s,n)=  (0.0254601866774-0j)
actual force: n=  32 MOL[i].f[n]=  0.0568315510769
all forces: n= 

s=  0 force(s,n)=  (0.0568315510769-0j)
s=  1 force(s,n)=  (0.058424716506-0j)
actual force: n=  33 MOL[i].f[n]=  0.150886694449
all forces: n= 

s=  0 force(s,n)=  (0.150886694449-0j)
s=  1 force(s,n)=  (0.230476851449-0j)
actual force: n=  34 MOL[i].f[n]=  0.00536553958079
all forces: n= 

s=  0 force(s,n)=  (0.00536553958079-0j)
s=  1 force(s,n)=  (0.0084167094288-0j)
actual force: n=  35 MOL[i].f[n]=  -0.126408478714
all forces: n= 

s=  0 force(s,n)=  (-0.126408478714-0j)
s=  1 force(s,n)=  (-0.0538375519774-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0213441693104
all forces: n= 

s=  0 force(s,n)=  (-0.0213441693104-0j)
s=  1 force(s,n)=  (-0.0295216850858-0j)
actual force: n=  37 MOL[i].f[n]=  -0.00280712257303
all forces: n= 

s=  0 force(s,n)=  (-0.00280712257303-0j)
s=  1 force(s,n)=  (-0.00189730873149-0j)
actual force: n=  38 MOL[i].f[n]=  0.0148905405472
all forces: n= 

s=  0 force(s,n)=  (0.0148905405472-0j)
s=  1 force(s,n)=  (0.0152458417057-0j)
actual force: n=  39 MOL[i].f[n]=  0.0855256939219
all forces: n= 

s=  0 force(s,n)=  (0.0855256939219-0j)
s=  1 force(s,n)=  (-0.0387455124498-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0630604547991
all forces: n= 

s=  0 force(s,n)=  (-0.0630604547991-0j)
s=  1 force(s,n)=  (-0.083679827025-0j)
actual force: n=  41 MOL[i].f[n]=  0.0602236723181
all forces: n= 

s=  0 force(s,n)=  (0.0602236723181-0j)
s=  1 force(s,n)=  (-0.009471752672-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0517929884969
all forces: n= 

s=  0 force(s,n)=  (-0.0517929884969-0j)
s=  1 force(s,n)=  (-0.0365400665555-0j)
actual force: n=  43 MOL[i].f[n]=  0.0831174108744
all forces: n= 

s=  0 force(s,n)=  (0.0831174108744-0j)
s=  1 force(s,n)=  (0.0850464873954-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0406451983964
all forces: n= 

s=  0 force(s,n)=  (-0.0406451983964-0j)
s=  1 force(s,n)=  (-0.0397104223049-0j)
actual force: n=  45 MOL[i].f[n]=  0.1040137654
all forces: n= 

s=  0 force(s,n)=  (0.1040137654-0j)
s=  1 force(s,n)=  (0.142389951316-0j)
actual force: n=  46 MOL[i].f[n]=  -0.00831959287756
all forces: n= 

s=  0 force(s,n)=  (-0.00831959287756-0j)
s=  1 force(s,n)=  (0.0173017502469-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0848464111522
all forces: n= 

s=  0 force(s,n)=  (-0.0848464111522-0j)
s=  1 force(s,n)=  (-0.0946247161556-0j)
actual force: n=  48 MOL[i].f[n]=  -0.134260462661
all forces: n= 

s=  0 force(s,n)=  (-0.134260462661-0j)
s=  1 force(s,n)=  (-0.143901895499-0j)
actual force: n=  49 MOL[i].f[n]=  0.0234891717673
all forces: n= 

s=  0 force(s,n)=  (0.0234891717673-0j)
s=  1 force(s,n)=  (0.0331391411467-0j)
actual force: n=  50 MOL[i].f[n]=  0.00704852085036
all forces: n= 

s=  0 force(s,n)=  (0.00704852085036-0j)
s=  1 force(s,n)=  (0.0040976145455-0j)
actual force: n=  51 MOL[i].f[n]=  0.108841041384
all forces: n= 

s=  0 force(s,n)=  (0.108841041384-0j)
s=  1 force(s,n)=  (0.104826102443-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0624494556648
all forces: n= 

s=  0 force(s,n)=  (-0.0624494556648-0j)
s=  1 force(s,n)=  (-0.0648646315692-0j)
actual force: n=  53 MOL[i].f[n]=  0.105197458101
all forces: n= 

s=  0 force(s,n)=  (0.105197458101-0j)
s=  1 force(s,n)=  (0.12062641408-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0487891683654
all forces: n= 

s=  0 force(s,n)=  (-0.0487891683654-0j)
s=  1 force(s,n)=  (-0.0417430593797-0j)
actual force: n=  55 MOL[i].f[n]=  0.0509500724675
all forces: n= 

s=  0 force(s,n)=  (0.0509500724675-0j)
s=  1 force(s,n)=  (0.0423799476571-0j)
actual force: n=  56 MOL[i].f[n]=  0.0270787382356
all forces: n= 

s=  0 force(s,n)=  (0.0270787382356-0j)
s=  1 force(s,n)=  (0.0161998172089-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00857374214693
all forces: n= 

s=  0 force(s,n)=  (-0.00857374214693-0j)
s=  1 force(s,n)=  (-0.00793854052974-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00660000498626
all forces: n= 

s=  0 force(s,n)=  (-0.00660000498626-0j)
s=  1 force(s,n)=  (-0.00728216267207-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0596315429914
all forces: n= 

s=  0 force(s,n)=  (-0.0596315429914-0j)
s=  1 force(s,n)=  (-0.0602456788428-0j)
actual force: n=  60 MOL[i].f[n]=  0.00909373222773
all forces: n= 

s=  0 force(s,n)=  (0.00909373222773-0j)
s=  1 force(s,n)=  (0.0215980474124-0j)
actual force: n=  61 MOL[i].f[n]=  0.0393641849902
all forces: n= 

s=  0 force(s,n)=  (0.0393641849902-0j)
s=  1 force(s,n)=  (0.0304662057169-0j)
actual force: n=  62 MOL[i].f[n]=  0.0903741163008
all forces: n= 

s=  0 force(s,n)=  (0.0903741163008-0j)
s=  1 force(s,n)=  (0.0868688396026-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0472696187718
all forces: n= 

s=  0 force(s,n)=  (-0.0472696187718-0j)
s=  1 force(s,n)=  (-0.0476361597211-0j)
actual force: n=  64 MOL[i].f[n]=  0.0181281197884
all forces: n= 

s=  0 force(s,n)=  (0.0181281197884-0j)
s=  1 force(s,n)=  (0.0220244769279-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0235734959906
all forces: n= 

s=  0 force(s,n)=  (-0.0235734959906-0j)
s=  1 force(s,n)=  (-0.0231348591297-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0667285615087
all forces: n= 

s=  0 force(s,n)=  (-0.0667285615087-0j)
s=  1 force(s,n)=  (-0.067942572617-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0505475989253
all forces: n= 

s=  0 force(s,n)=  (-0.0505475989253-0j)
s=  1 force(s,n)=  (-0.0491059896607-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0744691118246
all forces: n= 

s=  0 force(s,n)=  (-0.0744691118246-0j)
s=  1 force(s,n)=  (-0.0735982377979-0j)
actual force: n=  69 MOL[i].f[n]=  0.0126624135677
all forces: n= 

s=  0 force(s,n)=  (0.0126624135677-0j)
s=  1 force(s,n)=  (0.0136425495626-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0113833205253
all forces: n= 

s=  0 force(s,n)=  (-0.0113833205253-0j)
s=  1 force(s,n)=  (-0.0126789834649-0j)
actual force: n=  71 MOL[i].f[n]=  0.00145900101542
all forces: n= 

s=  0 force(s,n)=  (0.00145900101542-0j)
s=  1 force(s,n)=  (0.000235383213-0j)
actual force: n=  72 MOL[i].f[n]=  0.019832900265
all forces: n= 

s=  0 force(s,n)=  (0.019832900265-0j)
s=  1 force(s,n)=  (0.0197991159976-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00705505786456
all forces: n= 

s=  0 force(s,n)=  (-0.00705505786456-0j)
s=  1 force(s,n)=  (-0.00714195648868-0j)
actual force: n=  74 MOL[i].f[n]=  -0.000392117872151
all forces: n= 

s=  0 force(s,n)=  (-0.000392117872151-0j)
s=  1 force(s,n)=  (-0.00100904773975-0j)
actual force: n=  75 MOL[i].f[n]=  0.013118782642
all forces: n= 

s=  0 force(s,n)=  (0.013118782642-0j)
s=  1 force(s,n)=  (0.0133643210157-0j)
actual force: n=  76 MOL[i].f[n]=  0.00695642749765
all forces: n= 

s=  0 force(s,n)=  (0.00695642749765-0j)
s=  1 force(s,n)=  (0.0107615846812-0j)
actual force: n=  77 MOL[i].f[n]=  0.0239595539416
all forces: n= 

s=  0 force(s,n)=  (0.0239595539416-0j)
s=  1 force(s,n)=  (0.0242712810744-0j)
half  4.35544187053 -12.2424374114 0.0924430025191 -113.522157222
end  4.35544187053 -11.3180073862 0.0924430025191 0.173282969167
Hopping probability matrix = 

     0.12600507     0.87399493
     0.27216966     0.72783034
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.35544187053 -11.7970347241 0.0924430025191
n= 0 D(0,1,n)=  0.596017184778
n= 1 D(0,1,n)=  2.1914356671
n= 2 D(0,1,n)=  1.77729878703
n= 3 D(0,1,n)=  0.202161998363
n= 4 D(0,1,n)=  0.797874152495
n= 5 D(0,1,n)=  -0.0160960041695
n= 6 D(0,1,n)=  1.07203777698
n= 7 D(0,1,n)=  -0.156421309072
n= 8 D(0,1,n)=  0.393877933288
n= 9 D(0,1,n)=  -3.48344740194
n= 10 D(0,1,n)=  1.75005552635
n= 11 D(0,1,n)=  -0.908544866067
n= 12 D(0,1,n)=  1.65178403146
n= 13 D(0,1,n)=  -2.08527194027
n= 14 D(0,1,n)=  4.51254520906
n= 15 D(0,1,n)=  0.150384389777
n= 16 D(0,1,n)=  -1.39946375782
n= 17 D(0,1,n)=  -5.15446008429
n= 18 D(0,1,n)=  0.18763620762
n= 19 D(0,1,n)=  0.0755434202304
n= 20 D(0,1,n)=  -0.0235308053183
n= 21 D(0,1,n)=  0.0177282571078
n= 22 D(0,1,n)=  -0.0644947720159
n= 23 D(0,1,n)=  -0.19522781767
n= 24 D(0,1,n)=  -0.0548601316898
n= 25 D(0,1,n)=  -0.151103647969
n= 26 D(0,1,n)=  -0.107568305096
n= 27 D(0,1,n)=  0.178401218004
n= 28 D(0,1,n)=  -0.41943279548
n= 29 D(0,1,n)=  0.114627421081
n= 30 D(0,1,n)=  -0.53123999297
n= 31 D(0,1,n)=  0.00545759477123
n= 32 D(0,1,n)=  0.108296745552
n= 33 D(0,1,n)=  -0.322031306628
n= 34 D(0,1,n)=  -1.73195744356
n= 35 D(0,1,n)=  0.717536048516
n= 36 D(0,1,n)=  -0.484909192541
n= 37 D(0,1,n)=  -0.809171428704
n= 38 D(0,1,n)=  -0.129653405063
n= 39 D(0,1,n)=  0.553905630491
n= 40 D(0,1,n)=  2.37968010375
n= 41 D(0,1,n)=  -0.454978318461
n= 42 D(0,1,n)=  -0.0861960948533
n= 43 D(0,1,n)=  -0.348857160524
n= 44 D(0,1,n)=  -0.0145732359756
n= 45 D(0,1,n)=  -1.6962564908
n= 46 D(0,1,n)=  0.87252560565
n= 47 D(0,1,n)=  0.0298977764858
n= 48 D(0,1,n)=  -1.03721041295
n= 49 D(0,1,n)=  -0.39494496897
n= 50 D(0,1,n)=  -1.32441969078
n= 51 D(0,1,n)=  -1.0794296683
n= 52 D(0,1,n)=  0.300366941743
n= 53 D(0,1,n)=  -1.67211181938
n= 54 D(0,1,n)=  0.171737256276
n= 55 D(0,1,n)=  -1.3232837149
n= 56 D(0,1,n)=  -1.45721369721
n= 57 D(0,1,n)=  1.80228361788
n= 58 D(0,1,n)=  -0.913361314516
n= 59 D(0,1,n)=  3.12998187711
n= 60 D(0,1,n)=  0.0918711741744
n= 61 D(0,1,n)=  0.359411414031
n= 62 D(0,1,n)=  -0.703562832908
n= 63 D(0,1,n)=  0.702195524728
n= 64 D(0,1,n)=  -0.117568740617
n= 65 D(0,1,n)=  0.186671332262
n= 66 D(0,1,n)=  0.182009671708
n= 67 D(0,1,n)=  0.403622772663
n= 68 D(0,1,n)=  0.552412037144
n= 69 D(0,1,n)=  1.23823339594
n= 70 D(0,1,n)=  0.762463822973
n= 71 D(0,1,n)=  0.511594428683
n= 72 D(0,1,n)=  0.00871916204291
n= 73 D(0,1,n)=  -0.00115682326612
n= 74 D(0,1,n)=  0.0236760770818
n= 75 D(0,1,n)=  -0.0315258046563
n= 76 D(0,1,n)=  0.0180527959302
n= 77 D(0,1,n)=  0.103525209088
v=  [0.00034410939558260568, -0.00027537331058744929, 5.4295161385275519e-05, -0.0004965941890400481, 0.00051615646615532846, -0.00033704342564838371, 6.9460833172038701e-05, -0.00034574810266812931, -0.00023762478656807833, 0.00056410575933719248, -0.00013670712155206791, -0.00014230793142522218, 0.00024109251562933829, -0.00064548795289677671, -0.00068912359696893938, -0.00060240195919460831, 0.00050133388002208523, 0.00020300044956688448, -0.00088029481185566494, -0.00042868737055550558, 0.001159012427141711, -0.0012997184942881779, 0.00031141524558737037, -0.0011163658515739971, -0.0012267881130077433, -0.0020509448380954553, 0.0022390177831009593, 0.00099020014646691379, -0.0010326641951479937, 0.00025883747162867637, -0.00035214805806944659, -0.00064594749323833571, -0.00082361453586667793, -4.6216517713015137e-05, 0.00039677264768355982, 0.00051790742103240313, 0.00067771411007722506, 0.00056693570891497075, -0.0011856748033306813, 8.8589736683634263e-05, -0.00027868491124110646, -1.3259622394039994e-05, 0.0023691889427739396, -0.00041658708380927473, 0.0030264546211577407, 0.00037829483857481283, 0.00097496930431897552, 1.8026649567362552e-05, -0.00041909757330013908, -0.0001870140020833109, -0.00039425418377003269, 0.00090070718029487836, -0.0005266477206999396, 7.5043548500053312e-05, -0.00051982192601833727, 0.00085475650408094184, -0.00010578280273828883, -0.0025550771782628895, -8.5960235098313237e-05, -0.0024099698264419332, 0.00056826027880858723, 6.1638362640332346e-06, 0.00088402938975199916, -0.0025874555196692475, -0.0045020335817394456, 0.001429461369562759, -0.00052779441848573049, -0.00011374759026683721, -0.00032918255340356377, 0.0010024514100723731, -3.364400656798014e-05, 0.0010238118505056708, -0.00089460506935717639, 0.00042904816192956152, 0.0012219360669226671, -0.0017941506868945729, -0.0011714932809017548, 9.1472751471165603e-05]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999819
Pold_max = 1.9998932
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998932
den_err = 1.9994255
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999866
Pold_max = 1.9999819
den_err = 1.9999346
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999550
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999866
Pold_max = 1.9999866
den_err = 1.9999550
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999548
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999866
Pold_max = 1.9999866
den_err = 1.9999548
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999568
Pold_max = 1.9999998
den_err = 0.39999096
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9993751
Pold_max = 1.7297311
den_err = 0.31998426
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6517190
Pold_max = 1.5932959
den_err = 0.25587106
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5890497
Pold_max = 1.4570681
den_err = 0.16332839
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5728255
Pold_max = 1.3685101
den_err = 0.13907070
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5647658
Pold_max = 1.3335439
den_err = 0.11478305
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5604950
Pold_max = 1.3814002
den_err = 0.093654361
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5582760
Pold_max = 1.4180734
den_err = 0.075975452
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5572286
Pold_max = 1.4465577
den_err = 0.061443171
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5568621
Pold_max = 1.4689014
den_err = 0.049605280
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5568899
Pold_max = 1.4865668
den_err = 0.040009950
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5571395
Pold_max = 1.5006259
den_err = 0.032254496
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5575060
Pold_max = 1.5118787
den_err = 0.025996732
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5579252
Pold_max = 1.5209308
den_err = 0.020952580
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5583583
Pold_max = 1.5282459
den_err = 0.016889139
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5587822
Pold_max = 1.5341817
den_err = 0.013616839
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5591840
Pold_max = 1.5390170
den_err = 0.010982053
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5595570
Pold_max = 1.5429701
den_err = 0.0088606241
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5598984
Pold_max = 1.5462129
den_err = 0.0071523915
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5602077
Pold_max = 1.5488817
den_err = 0.0057766504
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5604863
Pold_max = 1.5510850
den_err = 0.0046684243
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5607359
Pold_max = 1.5529096
den_err = 0.0037754285
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5609588
Pold_max = 1.5544249
den_err = 0.0030556057
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5611576
Pold_max = 1.5556871
den_err = 0.0024751334
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5613345
Pold_max = 1.5567414
den_err = 0.0020068144
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5614921
Pold_max = 1.5576247
den_err = 0.0016287801
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5616323
Pold_max = 1.5583666
den_err = 0.0013654443
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5617572
Pold_max = 1.5589917
den_err = 0.0012060728
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5618686
Pold_max = 1.5595198
den_err = 0.0010669994
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5619680
Pold_max = 1.5599673
den_err = 0.00094544264
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5620569
Pold_max = 1.5603476
den_err = 0.00083901394
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5621366
Pold_max = 1.5606717
den_err = 0.00074566588
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5622081
Pold_max = 1.5609487
den_err = 0.00066364462
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5622723
Pold_max = 1.5611863
den_err = 0.00059144784
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5623303
Pold_max = 1.5613906
den_err = 0.00052778787
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5623826
Pold_max = 1.5615670
den_err = 0.00047155994
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5624299
Pold_max = 1.5617196
den_err = 0.00042181483
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5624729
Pold_max = 1.5618522
den_err = 0.00037773563
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5625119
Pold_max = 1.5619678
den_err = 0.00034470847
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5625475
Pold_max = 1.5620688
den_err = 0.00032397057
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5625799
Pold_max = 1.5621574
den_err = 0.00030417828
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5626096
Pold_max = 1.5622354
den_err = 0.00028535093
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5626369
Pold_max = 1.5623043
den_err = 0.00026749232
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5626619
Pold_max = 1.5623654
den_err = 0.00025059394
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5626849
Pold_max = 1.5624197
den_err = 0.00023463768
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5627061
Pold_max = 1.5624681
den_err = 0.00021959820
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5627257
Pold_max = 1.5625115
den_err = 0.00020544475
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5627439
Pold_max = 1.5625504
den_err = 0.00019214283
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5627607
Pold_max = 1.5625855
den_err = 0.00017965542
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5627762
Pold_max = 1.5626171
den_err = 0.00016794403
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5627907
Pold_max = 1.5626458
den_err = 0.00015696951
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5628041
Pold_max = 1.5626719
den_err = 0.00014669272
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5628167
Pold_max = 1.5626957
den_err = 0.00013707499
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5628284
Pold_max = 1.5627174
den_err = 0.00012807852
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5628392
Pold_max = 1.5627372
den_err = 0.00011966667
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5628494
Pold_max = 1.5627555
den_err = 0.00011180414
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5628589
Pold_max = 1.5627722
den_err = 0.00010445709
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5628678
Pold_max = 1.5627877
den_err = 9.7593268e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5628761
Pold_max = 1.5628019
den_err = 9.1182026e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5628839
Pold_max = 1.5628151
den_err = 8.5194330e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5628912
Pold_max = 1.5628273
den_err = 7.9602758e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5628980
Pold_max = 1.5628386
den_err = 7.4381465e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5629045
Pold_max = 1.5628491
den_err = 6.9506136e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5629105
Pold_max = 1.5628589
den_err = 6.4953941e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5629161
Pold_max = 1.5628680
den_err = 6.0703463e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5629214
Pold_max = 1.5628765
den_err = 5.6734642e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5629264
Pold_max = 1.5628844
den_err = 5.3028703e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5629311
Pold_max = 1.5628918
den_err = 4.9568091e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5629355
Pold_max = 1.5628987
den_err = 4.6336399e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5629396
Pold_max = 1.5629052
den_err = 4.3318307e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5629435
Pold_max = 1.5629113
den_err = 4.0499511e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5629471
Pold_max = 1.5629169
den_err = 3.7866664e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5629506
Pold_max = 1.5629223
den_err = 3.5407316e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5629538
Pold_max = 1.5629272
den_err = 3.3109854e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5629568
Pold_max = 1.5629319
den_err = 3.0963450e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5629597
Pold_max = 1.5629363
den_err = 2.8958009e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5629624
Pold_max = 1.5629404
den_err = 2.7084119e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5629649
Pold_max = 1.5629443
den_err = 2.5333005e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5629673
Pold_max = 1.5629479
den_err = 2.3696489e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5629695
Pold_max = 1.5629513
den_err = 2.2166946e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5629716
Pold_max = 1.5629545
den_err = 2.0737267e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5629736
Pold_max = 1.5629575
den_err = 1.9400827e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5629755
Pold_max = 1.5629603
den_err = 1.8151447e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5629772
Pold_max = 1.5629630
den_err = 1.6983366e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5629789
Pold_max = 1.5629655
den_err = 1.5891213e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5629804
Pold_max = 1.5629678
den_err = 1.4869977e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.5629819
Pold_max = 1.5629700
den_err = 1.3914986e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.5629833
Pold_max = 1.5629721
den_err = 1.3021882e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.5629846
Pold_max = 1.5629741
den_err = 1.2186598e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.5629858
Pold_max = 1.5629759
den_err = 1.1405341e-05
Using constant lamb_min = 0.20000000
===============Iteration# 97 =====================
Pmax = 1.5629869
Pold_max = 1.5629776
den_err = 1.0674571e-05
Using constant lamb_min = 0.20000000
===============Iteration# 98 =====================
Pmax = 1.5629880
Pold_max = 1.5629793
den_err = 9.9909842e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Ground state calculations, time = 6.8490000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Derivative couplings computations for all atoms, time = 3.8530000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.78280
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.4330000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -513.11822
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 3.3380000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.473
actual force: n=  0 MOL[i].f[n]=  0.00333672873953
all forces: n= 

s=  0 force(s,n)=  (0.00333672873953-0j)
s=  1 force(s,n)=  (0.0297976471766-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0237428275034
all forces: n= 

s=  0 force(s,n)=  (-0.0237428275034-0j)
s=  1 force(s,n)=  (0.0285384626306-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0347504765357
all forces: n= 

s=  0 force(s,n)=  (-0.0347504765357-0j)
s=  1 force(s,n)=  (-0.00634034035223-0j)
actual force: n=  3 MOL[i].f[n]=  0.0937543319259
all forces: n= 

s=  0 force(s,n)=  (0.0937543319259-0j)
s=  1 force(s,n)=  (0.0592682837416-0j)
actual force: n=  4 MOL[i].f[n]=  0.0405921359929
all forces: n= 

s=  0 force(s,n)=  (0.0405921359929-0j)
s=  1 force(s,n)=  (0.0450315043478-0j)
actual force: n=  5 MOL[i].f[n]=  0.0392502435
all forces: n= 

s=  0 force(s,n)=  (0.0392502435-0j)
s=  1 force(s,n)=  (0.0499379689185-0j)
actual force: n=  6 MOL[i].f[n]=  -0.168207716769
all forces: n= 

s=  0 force(s,n)=  (-0.168207716769-0j)
s=  1 force(s,n)=  (-0.146180379612-0j)
actual force: n=  7 MOL[i].f[n]=  0.0213078782188
all forces: n= 

s=  0 force(s,n)=  (0.0213078782188-0j)
s=  1 force(s,n)=  (0.0654908857067-0j)
actual force: n=  8 MOL[i].f[n]=  0.0948583509658
all forces: n= 

s=  0 force(s,n)=  (0.0948583509658-0j)
s=  1 force(s,n)=  (0.132368729817-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0979342442172
all forces: n= 

s=  0 force(s,n)=  (-0.0979342442172-0j)
s=  1 force(s,n)=  (-0.106829035384-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0167677333616
all forces: n= 

s=  0 force(s,n)=  (-0.0167677333616-0j)
s=  1 force(s,n)=  (-0.0954479848109-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0473092252269
all forces: n= 

s=  0 force(s,n)=  (-0.0473092252269-0j)
s=  1 force(s,n)=  (-0.0379054792178-0j)
actual force: n=  12 MOL[i].f[n]=  -0.00846504747994
all forces: n= 

s=  0 force(s,n)=  (-0.00846504747994-0j)
s=  1 force(s,n)=  (0.0210053417615-0j)
actual force: n=  13 MOL[i].f[n]=  -0.136333401223
all forces: n= 

s=  0 force(s,n)=  (-0.136333401223-0j)
s=  1 force(s,n)=  (-0.115804106526-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0864562422101
all forces: n= 

s=  0 force(s,n)=  (-0.0864562422101-0j)
s=  1 force(s,n)=  (-0.108295684147-0j)
actual force: n=  15 MOL[i].f[n]=  0.171200297891
all forces: n= 

s=  0 force(s,n)=  (0.171200297891-0j)
s=  1 force(s,n)=  (0.142875422457-0j)
actual force: n=  16 MOL[i].f[n]=  0.086665017416
all forces: n= 

s=  0 force(s,n)=  (0.086665017416-0j)
s=  1 force(s,n)=  (0.0353927968431-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0079521648899
all forces: n= 

s=  0 force(s,n)=  (-0.0079521648899-0j)
s=  1 force(s,n)=  (-0.0529238491361-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0602875531163
all forces: n= 

s=  0 force(s,n)=  (-0.0602875531163-0j)
s=  1 force(s,n)=  (-0.0584430954464-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0114509529434
all forces: n= 

s=  0 force(s,n)=  (-0.0114509529434-0j)
s=  1 force(s,n)=  (-0.0120309300292-0j)
actual force: n=  20 MOL[i].f[n]=  0.0225636499418
all forces: n= 

s=  0 force(s,n)=  (0.0225636499418-0j)
s=  1 force(s,n)=  (0.0243380016805-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0203351149184
all forces: n= 

s=  0 force(s,n)=  (-0.0203351149184-0j)
s=  1 force(s,n)=  (-0.0192409005832-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0504824404975
all forces: n= 

s=  0 force(s,n)=  (-0.0504824404975-0j)
s=  1 force(s,n)=  (-0.0493606513516-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0380216783403
all forces: n= 

s=  0 force(s,n)=  (-0.0380216783403-0j)
s=  1 force(s,n)=  (-0.035864362888-0j)
actual force: n=  24 MOL[i].f[n]=  0.0743558886241
all forces: n= 

s=  0 force(s,n)=  (0.0743558886241-0j)
s=  1 force(s,n)=  (0.0530556307125-0j)
actual force: n=  25 MOL[i].f[n]=  0.0315453965296
all forces: n= 

s=  0 force(s,n)=  (0.0315453965296-0j)
s=  1 force(s,n)=  (0.0392863932854-0j)
actual force: n=  26 MOL[i].f[n]=  0.0535971589487
all forces: n= 

s=  0 force(s,n)=  (0.0535971589487-0j)
s=  1 force(s,n)=  (0.0383430222409-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0286364640916
all forces: n= 

s=  0 force(s,n)=  (-0.0286364640916-0j)
s=  1 force(s,n)=  (-0.0274513540551-0j)
actual force: n=  28 MOL[i].f[n]=  0.0131212361875
all forces: n= 

s=  0 force(s,n)=  (0.0131212361875-0j)
s=  1 force(s,n)=  (0.0091135640269-0j)
actual force: n=  29 MOL[i].f[n]=  0.0258507583469
all forces: n= 

s=  0 force(s,n)=  (0.0258507583469-0j)
s=  1 force(s,n)=  (0.0248925618618-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0888665661717
all forces: n= 

s=  0 force(s,n)=  (-0.0888665661717-0j)
s=  1 force(s,n)=  (-0.0857200314969-0j)
actual force: n=  31 MOL[i].f[n]=  0.0325785648126
all forces: n= 

s=  0 force(s,n)=  (0.0325785648126-0j)
s=  1 force(s,n)=  (0.0298159373441-0j)
actual force: n=  32 MOL[i].f[n]=  0.0638241954065
all forces: n= 

s=  0 force(s,n)=  (0.0638241954065-0j)
s=  1 force(s,n)=  (0.0651952517905-0j)
actual force: n=  33 MOL[i].f[n]=  0.154708137118
all forces: n= 

s=  0 force(s,n)=  (0.154708137118-0j)
s=  1 force(s,n)=  (0.23484023713-0j)
actual force: n=  34 MOL[i].f[n]=  0.00483920341184
all forces: n= 

s=  0 force(s,n)=  (0.00483920341184-0j)
s=  1 force(s,n)=  (0.00730165350656-0j)
actual force: n=  35 MOL[i].f[n]=  -0.13878586899
all forces: n= 

s=  0 force(s,n)=  (-0.13878586899-0j)
s=  1 force(s,n)=  (-0.0664487209212-0j)
actual force: n=  36 MOL[i].f[n]=  -0.020409657562
all forces: n= 

s=  0 force(s,n)=  (-0.020409657562-0j)
s=  1 force(s,n)=  (-0.0283879239877-0j)
actual force: n=  37 MOL[i].f[n]=  -0.00798065146711
all forces: n= 

s=  0 force(s,n)=  (-0.00798065146711-0j)
s=  1 force(s,n)=  (-0.00703357005477-0j)
actual force: n=  38 MOL[i].f[n]=  0.0175088789124
all forces: n= 

s=  0 force(s,n)=  (0.0175088789124-0j)
s=  1 force(s,n)=  (0.0170277671014-0j)
actual force: n=  39 MOL[i].f[n]=  0.0972888859742
all forces: n= 

s=  0 force(s,n)=  (0.0972888859742-0j)
s=  1 force(s,n)=  (-0.0271831115026-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0736838849727
all forces: n= 

s=  0 force(s,n)=  (-0.0736838849727-0j)
s=  1 force(s,n)=  (-0.0923868159135-0j)
actual force: n=  41 MOL[i].f[n]=  0.0723313083602
all forces: n= 

s=  0 force(s,n)=  (0.0723313083602-0j)
s=  1 force(s,n)=  (0.00454033092723-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0638753120465
all forces: n= 

s=  0 force(s,n)=  (-0.0638753120465-0j)
s=  1 force(s,n)=  (-0.0477850804313-0j)
actual force: n=  43 MOL[i].f[n]=  0.0980668902154
all forces: n= 

s=  0 force(s,n)=  (0.0980668902154-0j)
s=  1 force(s,n)=  (0.0986591144711-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0492552068199
all forces: n= 

s=  0 force(s,n)=  (-0.0492552068199-0j)
s=  1 force(s,n)=  (-0.047577335012-0j)
actual force: n=  45 MOL[i].f[n]=  0.0818894125275
all forces: n= 

s=  0 force(s,n)=  (0.0818894125275-0j)
s=  1 force(s,n)=  (0.12074564754-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0102001071097
all forces: n= 

s=  0 force(s,n)=  (-0.0102001071097-0j)
s=  1 force(s,n)=  (0.0154752855541-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0851176766272
all forces: n= 

s=  0 force(s,n)=  (-0.0851176766272-0j)
s=  1 force(s,n)=  (-0.0971606714809-0j)
actual force: n=  48 MOL[i].f[n]=  -0.128998202905
all forces: n= 

s=  0 force(s,n)=  (-0.128998202905-0j)
s=  1 force(s,n)=  (-0.139603472224-0j)
actual force: n=  49 MOL[i].f[n]=  0.0389826591723
all forces: n= 

s=  0 force(s,n)=  (0.0389826591723-0j)
s=  1 force(s,n)=  (0.0477831291066-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0142922886173
all forces: n= 

s=  0 force(s,n)=  (-0.0142922886173-0j)
s=  1 force(s,n)=  (-0.0168453688627-0j)
actual force: n=  51 MOL[i].f[n]=  0.0679334323566
all forces: n= 

s=  0 force(s,n)=  (0.0679334323566-0j)
s=  1 force(s,n)=  (0.0641486420077-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0630308611827
all forces: n= 

s=  0 force(s,n)=  (-0.0630308611827-0j)
s=  1 force(s,n)=  (-0.0657760482039-0j)
actual force: n=  53 MOL[i].f[n]=  0.109039084019
all forces: n= 

s=  0 force(s,n)=  (0.109039084019-0j)
s=  1 force(s,n)=  (0.125358953379-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0198793786061
all forces: n= 

s=  0 force(s,n)=  (-0.0198793786061-0j)
s=  1 force(s,n)=  (-0.0133964077845-0j)
actual force: n=  55 MOL[i].f[n]=  0.0424727477721
all forces: n= 

s=  0 force(s,n)=  (0.0424727477721-0j)
s=  1 force(s,n)=  (0.0340625080173-0j)
actual force: n=  56 MOL[i].f[n]=  0.0274638721687
all forces: n= 

s=  0 force(s,n)=  (0.0274638721687-0j)
s=  1 force(s,n)=  (0.0165182153277-0j)
actual force: n=  57 MOL[i].f[n]=  0.00774900108248
all forces: n= 

s=  0 force(s,n)=  (0.00774900108248-0j)
s=  1 force(s,n)=  (0.0084527033786-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0207762121197
all forces: n= 

s=  0 force(s,n)=  (-0.0207762121197-0j)
s=  1 force(s,n)=  (-0.021448696156-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0241061939836
all forces: n= 

s=  0 force(s,n)=  (-0.0241061939836-0j)
s=  1 force(s,n)=  (-0.0247772463374-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0125639483325
all forces: n= 

s=  0 force(s,n)=  (-0.0125639483325-0j)
s=  1 force(s,n)=  (0.00135983428915-0j)
actual force: n=  61 MOL[i].f[n]=  0.046588853092
all forces: n= 

s=  0 force(s,n)=  (0.046588853092-0j)
s=  1 force(s,n)=  (0.038229982748-0j)
actual force: n=  62 MOL[i].f[n]=  0.0710974533456
all forces: n= 

s=  0 force(s,n)=  (0.0710974533456-0j)
s=  1 force(s,n)=  (0.0671250752892-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0221915670175
all forces: n= 

s=  0 force(s,n)=  (-0.0221915670175-0j)
s=  1 force(s,n)=  (-0.0223734904474-0j)
actual force: n=  64 MOL[i].f[n]=  0.0180089819819
all forces: n= 

s=  0 force(s,n)=  (0.0180089819819-0j)
s=  1 force(s,n)=  (0.0216201694846-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0194723853743
all forces: n= 

s=  0 force(s,n)=  (-0.0194723853743-0j)
s=  1 force(s,n)=  (-0.0189511526928-0j)
actual force: n=  66 MOL[i].f[n]=  -0.049424841565
all forces: n= 

s=  0 force(s,n)=  (-0.049424841565-0j)
s=  1 force(s,n)=  (-0.0519050051837-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0551389817417
all forces: n= 

s=  0 force(s,n)=  (-0.0551389817417-0j)
s=  1 force(s,n)=  (-0.0536231814108-0j)
actual force: n=  68 MOL[i].f[n]=  -0.055193542711
all forces: n= 

s=  0 force(s,n)=  (-0.055193542711-0j)
s=  1 force(s,n)=  (-0.0545310723191-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0126250345962
all forces: n= 

s=  0 force(s,n)=  (-0.0126250345962-0j)
s=  1 force(s,n)=  (-0.0117254094715-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0063447238343
all forces: n= 

s=  0 force(s,n)=  (-0.0063447238343-0j)
s=  1 force(s,n)=  (-0.00746454619014-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00683072085546
all forces: n= 

s=  0 force(s,n)=  (-0.00683072085546-0j)
s=  1 force(s,n)=  (-0.0079242370283-0j)
actual force: n=  72 MOL[i].f[n]=  0.0206867387003
all forces: n= 

s=  0 force(s,n)=  (0.0206867387003-0j)
s=  1 force(s,n)=  (0.0206608522818-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00793677269224
all forces: n= 

s=  0 force(s,n)=  (-0.00793677269224-0j)
s=  1 force(s,n)=  (-0.00806866912456-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00294000180029
all forces: n= 

s=  0 force(s,n)=  (-0.00294000180029-0j)
s=  1 force(s,n)=  (-0.00349129923323-0j)
actual force: n=  75 MOL[i].f[n]=  0.0297977944558
all forces: n= 

s=  0 force(s,n)=  (0.0297977944558-0j)
s=  1 force(s,n)=  (0.0300144551345-0j)
actual force: n=  76 MOL[i].f[n]=  0.00909998584662
all forces: n= 

s=  0 force(s,n)=  (0.00909998584662-0j)
s=  1 force(s,n)=  (0.0126438126983-0j)
actual force: n=  77 MOL[i].f[n]=  0.0130987190666
all forces: n= 

s=  0 force(s,n)=  (0.0130987190666-0j)
s=  1 force(s,n)=  (0.0133909412952-0j)
half  4.34550998675 -10.8726046989 0.0937543319259 -113.522795915
end  4.34550998675 -9.93506137964 0.0937543319259 0.174152659089
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.34550998675 -9.93506137964 0.0937543319259
n= 0 D(0,1,n)=  1.35604939114
n= 1 D(0,1,n)=  0.504084041182
n= 2 D(0,1,n)=  1.0884592638
n= 3 D(0,1,n)=  1.13366109004
n= 4 D(0,1,n)=  0.441503082197
n= 5 D(0,1,n)=  0.106307167881
n= 6 D(0,1,n)=  1.41868179291
n= 7 D(0,1,n)=  -0.260974122312
n= 8 D(0,1,n)=  -0.119100935883
n= 9 D(0,1,n)=  -2.90873799031
n= 10 D(0,1,n)=  2.57333787565
n= 11 D(0,1,n)=  -2.022890921
n= 12 D(0,1,n)=  4.36762499337
n= 13 D(0,1,n)=  -0.386510793646
n= 14 D(0,1,n)=  2.7036317682
n= 15 D(0,1,n)=  -4.36154739815
n= 16 D(0,1,n)=  -0.445997659118
n= 17 D(0,1,n)=  -2.24074151731
n= 18 D(0,1,n)=  -0.723182554474
n= 19 D(0,1,n)=  -0.572438714523
n= 20 D(0,1,n)=  0.527817065968
n= 21 D(0,1,n)=  -0.0578728166301
n= 22 D(0,1,n)=  -0.390822807485
n= 23 D(0,1,n)=  -0.205851926003
n= 24 D(0,1,n)=  -0.113556414037
n= 25 D(0,1,n)=  -0.0879152378955
n= 26 D(0,1,n)=  -0.0917209889725
n= 27 D(0,1,n)=  0.268055909976
n= 28 D(0,1,n)=  -0.49341274885
n= 29 D(0,1,n)=  0.00401654400578
n= 30 D(0,1,n)=  0.278622394838
n= 31 D(0,1,n)=  -0.282135699565
n= 32 D(0,1,n)=  0.37314916627
n= 33 D(0,1,n)=  -1.35743240937
n= 34 D(0,1,n)=  0.359319704743
n= 35 D(0,1,n)=  3.00932780931
n= 36 D(0,1,n)=  -0.0492542029507
n= 37 D(0,1,n)=  -1.17849382618
n= 38 D(0,1,n)=  -0.361498445841
n= 39 D(0,1,n)=  1.3637123554
n= 40 D(0,1,n)=  0.546943335848
n= 41 D(0,1,n)=  -3.17230061024
n= 42 D(0,1,n)=  -0.137166739761
n= 43 D(0,1,n)=  -0.412789633418
n= 44 D(0,1,n)=  0.371900628986
n= 45 D(0,1,n)=  0.906711000063
n= 46 D(0,1,n)=  0.75666142735
n= 47 D(0,1,n)=  -0.422853798461
n= 48 D(0,1,n)=  -3.33444511368
n= 49 D(0,1,n)=  0.136236154929
n= 50 D(0,1,n)=  -1.00751385433
n= 51 D(0,1,n)=  -1.15706388623
n= 52 D(0,1,n)=  0.394546291326
n= 53 D(0,1,n)=  0.333035015955
n= 54 D(0,1,n)=  0.906320757313
n= 55 D(0,1,n)=  -1.21101372324
n= 56 D(0,1,n)=  -0.189431242067
n= 57 D(0,1,n)=  0.132345466934
n= 58 D(0,1,n)=  -0.341777382144
n= 59 D(0,1,n)=  2.84811371384
n= 60 D(0,1,n)=  -0.544074211765
n= 61 D(0,1,n)=  -0.146104336666
n= 62 D(0,1,n)=  0.099952632929
n= 63 D(0,1,n)=  0.978433603448
n= 64 D(0,1,n)=  -0.511542609652
n= 65 D(0,1,n)=  -1.16386060676
n= 66 D(0,1,n)=  0.229656655772
n= 67 D(0,1,n)=  0.114334561409
n= 68 D(0,1,n)=  -1.29909708049
n= 69 D(0,1,n)=  1.39643265466
n= 70 D(0,1,n)=  1.02319054181
n= 71 D(0,1,n)=  0.751953893656
n= 72 D(0,1,n)=  0.00935439362422
n= 73 D(0,1,n)=  0.00510822459068
n= 74 D(0,1,n)=  0.0206273430333
n= 75 D(0,1,n)=  -0.00132872213699
n= 76 D(0,1,n)=  -0.133335946339
n= 77 D(0,1,n)=  0.0585699135238
v=  [0.00034715742344408634, -0.00029706185808109239, 2.255137010081416e-05, -0.00041095168161692279, 0.00055323648407754045, -0.00030118919682226583, -8.4193193645661557e-05, -0.00032628382746035172, -0.0001509737821839476, 0.00047464499453774472, -0.00015202407490659875, -0.00018552386171295896, 0.0002333598820886118, -0.00077002549784486703, -0.00076809946094409795, -0.00044601427574831248, 0.00058050045552760735, 0.00019573632292202816, -0.0015365286704511138, -0.00055333172326487692, 0.0014046191950379395, -0.0015210675164012682, -0.00023808933714232583, -0.0015302342439328656, -0.00041741952564911948, -0.0017075711860644383, 0.0028224262747140387, 0.00067849040944930683, -0.00088983870285701532, 0.00054022462404591798, -0.0013194662954911084, -0.00029132773859025777, -0.00012888410050565765, 7.4968043761630378e-05, 0.00040056324819284068, 0.00040919494484488846, 0.00045555368653712569, 0.00048006580898290216, -0.00099508954029646924, 0.00016479717607725068, -0.000336402297375366, 4.3398275812122124e-05, 0.001673902099528521, 0.00065087726728724682, 0.0024903085552368926, 0.00045309900469920982, 0.00096565173220343795, -5.9726464370303472e-05, -0.00053693457691336255, -0.00015140420561893185, -0.00040730987313239669, 0.00096276286738016437, -0.00058422501751216995, 0.00017464833870762324, -0.00053798129844269849, 0.00089355441924528786, -8.0695163289930635e-05, -0.0024707288075336118, -0.00031211062836468645, -0.0026723672845602969, 0.0005567833900480423, 4.8721722548390175e-05, 0.00094897533999069176, -0.0028290121412171266, -0.0043060046649157097, 0.0012175032135300196, -0.00057294291747955024, -0.00016411582985763505, -0.00037960063323239703, 0.00086502710373199162, -0.00010270672993758142, 0.00094945901858171043, -0.00066942859996450919, 0.00034265588525886115, 0.0011899339599213043, -0.0014697997948346858, -0.0010724393548986882, 0.00023405314346621424]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999813
Pold_max = 1.9999044
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9999044
den_err = 1.9994198
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999861
Pold_max = 1.9999813
den_err = 1.9999325
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999535
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999862
Pold_max = 1.9999861
den_err = 1.9999535
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999533
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999862
Pold_max = 1.9999862
den_err = 1.9999533
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999577
Pold_max = 1.9999998
den_err = 0.39999065
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9994016
Pold_max = 1.7289603
den_err = 0.31998375
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6503662
Pold_max = 1.5928455
den_err = 0.25587621
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5883235
Pold_max = 1.4565337
den_err = 0.16258055
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5722340
Pold_max = 1.3681732
den_err = 0.13880557
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5643495
Pold_max = 1.3339336
den_err = 0.11465978
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5602252
Pold_max = 1.3815936
den_err = 0.093594166
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5581209
Pold_max = 1.4181448
den_err = 0.075946960
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5571622
Pold_max = 1.4465609
den_err = 0.061431972
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5568647
Pold_max = 1.4688729
den_err = 0.049604004
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5569466
Pold_max = 1.4865308
den_err = 0.040014501
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5572389
Pold_max = 1.5005976
den_err = 0.032262456
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5576396
Pold_max = 1.5118674
den_err = 0.026006614
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5580864
Pold_max = 1.5209417
den_err = 0.020963444
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5585420
Pold_max = 1.5282813
den_err = 0.016900383
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5589844
Pold_max = 1.5342423
den_err = 0.013628078
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5594016
Pold_max = 1.5391022
den_err = 0.010993041
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5597874
Pold_max = 1.5430787
den_err = 0.0088712071
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5601397
Pold_max = 1.5463432
den_err = 0.0071624788
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5604585
Pold_max = 1.5490321
den_err = 0.0057861926
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5607451
Pold_max = 1.5512536
den_err = 0.0046774001
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5610018
Pold_max = 1.5530946
den_err = 0.0037838354
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5612309
Pold_max = 1.5546247
den_err = 0.0030634536
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5614352
Pold_max = 1.5559001
den_err = 0.0024824403
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5616171
Pold_max = 1.5569663
den_err = 0.0020136035
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5617791
Pold_max = 1.5578601
den_err = 0.0016350776
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5619233
Pold_max = 1.5586115
den_err = 0.0013817672
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5620519
Pold_max = 1.5592450
den_err = 0.0012204872
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5621667
Pold_max = 1.5597806
den_err = 0.0010797888
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5622693
Pold_max = 1.5602349
den_err = 0.00095684036
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5623611
Pold_max = 1.5606213
den_err = 0.00084921282
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5624434
Pold_max = 1.5609509
den_err = 0.00075482604
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5625174
Pold_max = 1.5612329
den_err = 0.00067189972
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5625841
Pold_max = 1.5614750
den_err = 0.00059891007
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5626442
Pold_max = 1.5616835
den_err = 0.00053455197
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5626986
Pold_max = 1.5618636
den_err = 0.00047770637
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5627479
Pold_max = 1.5620197
den_err = 0.00042741234
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5627927
Pold_max = 1.5621555
den_err = 0.00038446003
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5628335
Pold_max = 1.5622740
den_err = 0.00036159083
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5628707
Pold_max = 1.5623777
den_err = 0.00033974325
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5629048
Pold_max = 1.5624689
den_err = 0.00031894061
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5629360
Pold_max = 1.5625493
den_err = 0.00029918949
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5629647
Pold_max = 1.5626204
den_err = 0.00028048295
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5629911
Pold_max = 1.5626835
den_err = 0.00026280346
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5630154
Pold_max = 1.5627397
den_err = 0.00024612530
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5630378
Pold_max = 1.5627900
den_err = 0.00023041663
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5630586
Pold_max = 1.5628351
den_err = 0.00021564120
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5630779
Pold_max = 1.5628756
den_err = 0.00020175978
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5630957
Pold_max = 1.5629122
den_err = 0.00018873129
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5631123
Pold_max = 1.5629453
den_err = 0.00017651374
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5631277
Pold_max = 1.5629754
den_err = 0.00016506491
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5631421
Pold_max = 1.5630028
den_err = 0.00015434300
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5631555
Pold_max = 1.5630278
den_err = 0.00014430700
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5631680
Pold_max = 1.5630506
den_err = 0.00013491703
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5631797
Pold_max = 1.5630716
den_err = 0.00012613463
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5631906
Pold_max = 1.5630909
den_err = 0.00011792282
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5632009
Pold_max = 1.5631087
den_err = 0.00011024633
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5632105
Pold_max = 1.5631251
den_err = 0.00010307156
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5632194
Pold_max = 1.5631402
den_err = 9.6366640e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5632278
Pold_max = 1.5631543
den_err = 9.0101457e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5632357
Pold_max = 1.5631673
den_err = 8.4247578e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5632432
Pold_max = 1.5631794
den_err = 7.8778237e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5632501
Pold_max = 1.5631907
den_err = 7.3668271e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5632567
Pold_max = 1.5632012
den_err = 6.8894063e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5632628
Pold_max = 1.5632110
den_err = 6.4433471e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5632686
Pold_max = 1.5632201
den_err = 6.0265758e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5632740
Pold_max = 1.5632286
den_err = 5.6371521e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5632791
Pold_max = 1.5632366
den_err = 5.2732615e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5632839
Pold_max = 1.5632441
den_err = 4.9332086e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5632884
Pold_max = 1.5632511
den_err = 4.6154095e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5632927
Pold_max = 1.5632577
den_err = 4.3183856e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5632967
Pold_max = 1.5632638
den_err = 4.0407568e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5633004
Pold_max = 1.5632696
den_err = 3.7812352e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5633040
Pold_max = 1.5632750
den_err = 3.5386193e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5633073
Pold_max = 1.5632801
den_err = 3.3117883e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5633105
Pold_max = 1.5632849
den_err = 3.0996968e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5633134
Pold_max = 1.5632894
den_err = 2.9013697e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5633162
Pold_max = 1.5632936
den_err = 2.7158977e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5633188
Pold_max = 1.5632975
den_err = 2.5424324e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5633213
Pold_max = 1.5633013
den_err = 2.3801829e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5633236
Pold_max = 1.5633048
den_err = 2.2284112e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5633258
Pold_max = 1.5633081
den_err = 2.0864290e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5633279
Pold_max = 1.5633112
den_err = 1.9535942e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5633298
Pold_max = 1.5633141
den_err = 1.8293077e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5633316
Pold_max = 1.5633169
den_err = 1.7130105e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5633334
Pold_max = 1.5633195
den_err = 1.6041809e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.5633350
Pold_max = 1.5633219
den_err = 1.5023321e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.5633365
Pold_max = 1.5633242
den_err = 1.4070097e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.5633380
Pold_max = 1.5633264
den_err = 1.3177893e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.5633393
Pold_max = 1.5633284
den_err = 1.2342750e-05
Using constant lamb_min = 0.20000000
===============Iteration# 97 =====================
Pmax = 1.5633406
Pold_max = 1.5633303
den_err = 1.1560969e-05
Using constant lamb_min = 0.20000000
===============Iteration# 98 =====================
Pmax = 1.5633418
Pold_max = 1.5633321
den_err = 1.0829095e-05
Using constant lamb_min = 0.20000000
===============Iteration# 99 =====================
Pmax = 1.5633429
Pold_max = 1.5633338
den_err = 1.0143904e-05
Using constant lamb_min = 0.20000000
===============Iteration# 100 =====================
Pmax = 1.5633440
Pold_max = 1.5633354
den_err = 9.5023804e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9570000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.7760000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.36066
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3690000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.69316
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.4010000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.503
actual force: n=  0 MOL[i].f[n]=  -0.022762228954
all forces: n= 

s=  0 force(s,n)=  (-0.022762228954-0j)
s=  1 force(s,n)=  (0.00556752369152-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0209825094381
all forces: n= 

s=  0 force(s,n)=  (-0.0209825094381-0j)
s=  1 force(s,n)=  (0.0286392895283-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0184462909785
all forces: n= 

s=  0 force(s,n)=  (-0.0184462909785-0j)
s=  1 force(s,n)=  (0.00838417082154-0j)
actual force: n=  3 MOL[i].f[n]=  0.0898703552821
all forces: n= 

s=  0 force(s,n)=  (0.0898703552821-0j)
s=  1 force(s,n)=  (0.0535900091897-0j)
actual force: n=  4 MOL[i].f[n]=  0.0172575651611
all forces: n= 

s=  0 force(s,n)=  (0.0172575651611-0j)
s=  1 force(s,n)=  (0.0219064302279-0j)
actual force: n=  5 MOL[i].f[n]=  0.0263552688305
all forces: n= 

s=  0 force(s,n)=  (0.0263552688305-0j)
s=  1 force(s,n)=  (0.03798210576-0j)
actual force: n=  6 MOL[i].f[n]=  -0.162901312785
all forces: n= 

s=  0 force(s,n)=  (-0.162901312785-0j)
s=  1 force(s,n)=  (-0.14210886432-0j)
actual force: n=  7 MOL[i].f[n]=  0.0334780825328
all forces: n= 

s=  0 force(s,n)=  (0.0334780825328-0j)
s=  1 force(s,n)=  (0.0762784880477-0j)
actual force: n=  8 MOL[i].f[n]=  0.0966006775554
all forces: n= 

s=  0 force(s,n)=  (0.0966006775554-0j)
s=  1 force(s,n)=  (0.132486603497-0j)
actual force: n=  9 MOL[i].f[n]=  -0.102413416698
all forces: n= 

s=  0 force(s,n)=  (-0.102413416698-0j)
s=  1 force(s,n)=  (-0.111973242874-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0255895730772
all forces: n= 

s=  0 force(s,n)=  (-0.0255895730772-0j)
s=  1 force(s,n)=  (-0.100850296951-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0497154914359
all forces: n= 

s=  0 force(s,n)=  (-0.0497154914359-0j)
s=  1 force(s,n)=  (-0.0383782390334-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0156069377405
all forces: n= 

s=  0 force(s,n)=  (-0.0156069377405-0j)
s=  1 force(s,n)=  (0.0152393832037-0j)
actual force: n=  13 MOL[i].f[n]=  -0.130227942571
all forces: n= 

s=  0 force(s,n)=  (-0.130227942571-0j)
s=  1 force(s,n)=  (-0.109456930551-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0724314974062
all forces: n= 

s=  0 force(s,n)=  (-0.0724314974062-0j)
s=  1 force(s,n)=  (-0.0961958016696-0j)
actual force: n=  15 MOL[i].f[n]=  0.168719640772
all forces: n= 

s=  0 force(s,n)=  (0.168719640772-0j)
s=  1 force(s,n)=  (0.13968451914-0j)
actual force: n=  16 MOL[i].f[n]=  0.0736214073281
all forces: n= 

s=  0 force(s,n)=  (0.0736214073281-0j)
s=  1 force(s,n)=  (0.023662393091-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0164298298609
all forces: n= 

s=  0 force(s,n)=  (-0.0164298298609-0j)
s=  1 force(s,n)=  (-0.060177030574-0j)
actual force: n=  18 MOL[i].f[n]=  -0.039618340613
all forces: n= 

s=  0 force(s,n)=  (-0.039618340613-0j)
s=  1 force(s,n)=  (-0.037882239649-0j)
actual force: n=  19 MOL[i].f[n]=  -0.000336510021248
all forces: n= 

s=  0 force(s,n)=  (-0.000336510021248-0j)
s=  1 force(s,n)=  (-0.000990075630685-0j)
actual force: n=  20 MOL[i].f[n]=  0.0179459339941
all forces: n= 

s=  0 force(s,n)=  (0.0179459339941-0j)
s=  1 force(s,n)=  (0.019731520438-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0170680877989
all forces: n= 

s=  0 force(s,n)=  (-0.0170680877989-0j)
s=  1 force(s,n)=  (-0.0159109334504-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0372106280893
all forces: n= 

s=  0 force(s,n)=  (-0.0372106280893-0j)
s=  1 force(s,n)=  (-0.0362934060291-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0272047430465
all forces: n= 

s=  0 force(s,n)=  (-0.0272047430465-0j)
s=  1 force(s,n)=  (-0.0251886218734-0j)
actual force: n=  24 MOL[i].f[n]=  0.0828584536511
all forces: n= 

s=  0 force(s,n)=  (0.0828584536511-0j)
s=  1 force(s,n)=  (0.0619888503679-0j)
actual force: n=  25 MOL[i].f[n]=  0.0371784551292
all forces: n= 

s=  0 force(s,n)=  (0.0371784551292-0j)
s=  1 force(s,n)=  (0.0442164884004-0j)
actual force: n=  26 MOL[i].f[n]=  0.0504157824968
all forces: n= 

s=  0 force(s,n)=  (0.0504157824968-0j)
s=  1 force(s,n)=  (0.0362115080959-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0281593596887
all forces: n= 

s=  0 force(s,n)=  (-0.0281593596887-0j)
s=  1 force(s,n)=  (-0.0268495298483-0j)
actual force: n=  28 MOL[i].f[n]=  0.00775673411396
all forces: n= 

s=  0 force(s,n)=  (0.00775673411396-0j)
s=  1 force(s,n)=  (0.00398181982314-0j)
actual force: n=  29 MOL[i].f[n]=  0.0188516186436
all forces: n= 

s=  0 force(s,n)=  (0.0188516186436-0j)
s=  1 force(s,n)=  (0.0181464594389-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0850363310507
all forces: n= 

s=  0 force(s,n)=  (-0.0850363310507-0j)
s=  1 force(s,n)=  (-0.0820788412711-0j)
actual force: n=  31 MOL[i].f[n]=  0.0340362889141
all forces: n= 

s=  0 force(s,n)=  (0.0340362889141-0j)
s=  1 force(s,n)=  (0.0314381015725-0j)
actual force: n=  32 MOL[i].f[n]=  0.0628542317798
all forces: n= 

s=  0 force(s,n)=  (0.0628542317798-0j)
s=  1 force(s,n)=  (0.0640288551437-0j)
actual force: n=  33 MOL[i].f[n]=  0.156728974135
all forces: n= 

s=  0 force(s,n)=  (0.156728974135-0j)
s=  1 force(s,n)=  (0.236716667427-0j)
actual force: n=  34 MOL[i].f[n]=  0.00329694812784
all forces: n= 

s=  0 force(s,n)=  (0.00329694812784-0j)
s=  1 force(s,n)=  (0.0055748262385-0j)
actual force: n=  35 MOL[i].f[n]=  -0.146167007223
all forces: n= 

s=  0 force(s,n)=  (-0.146167007223-0j)
s=  1 force(s,n)=  (-0.0747175258042-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0194913320821
all forces: n= 

s=  0 force(s,n)=  (-0.0194913320821-0j)
s=  1 force(s,n)=  (-0.0272935656139-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0113999675471
all forces: n= 

s=  0 force(s,n)=  (-0.0113999675471-0j)
s=  1 force(s,n)=  (-0.0104363469236-0j)
actual force: n=  38 MOL[i].f[n]=  0.0198331031317
all forces: n= 

s=  0 force(s,n)=  (0.0198331031317-0j)
s=  1 force(s,n)=  (0.0184502584877-0j)
actual force: n=  39 MOL[i].f[n]=  0.100854742974
all forces: n= 

s=  0 force(s,n)=  (0.100854742974-0j)
s=  1 force(s,n)=  (-0.0240490396145-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0726700129232
all forces: n= 

s=  0 force(s,n)=  (-0.0726700129232-0j)
s=  1 force(s,n)=  (-0.0887527624944-0j)
actual force: n=  41 MOL[i].f[n]=  0.0779683727789
all forces: n= 

s=  0 force(s,n)=  (0.0779683727789-0j)
s=  1 force(s,n)=  (0.0130320096828-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0675505192704
all forces: n= 

s=  0 force(s,n)=  (-0.0675505192704-0j)
s=  1 force(s,n)=  (-0.0499155680874-0j)
actual force: n=  43 MOL[i].f[n]=  0.100312657065
all forces: n= 

s=  0 force(s,n)=  (0.100312657065-0j)
s=  1 force(s,n)=  (0.0987793830893-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0552252615065
all forces: n= 

s=  0 force(s,n)=  (-0.0552252615065-0j)
s=  1 force(s,n)=  (-0.052553267299-0j)
actual force: n=  45 MOL[i].f[n]=  0.0555449009029
all forces: n= 

s=  0 force(s,n)=  (0.0555449009029-0j)
s=  1 force(s,n)=  (0.0955848087758-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0121896168605
all forces: n= 

s=  0 force(s,n)=  (-0.0121896168605-0j)
s=  1 force(s,n)=  (0.0134437707924-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0799664082865
all forces: n= 

s=  0 force(s,n)=  (-0.0799664082865-0j)
s=  1 force(s,n)=  (-0.0950004893579-0j)
actual force: n=  48 MOL[i].f[n]=  -0.11797937502
all forces: n= 

s=  0 force(s,n)=  (-0.11797937502-0j)
s=  1 force(s,n)=  (-0.130246026103-0j)
actual force: n=  49 MOL[i].f[n]=  0.0525137997015
all forces: n= 

s=  0 force(s,n)=  (0.0525137997015-0j)
s=  1 force(s,n)=  (0.0604903123236-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0320701845813
all forces: n= 

s=  0 force(s,n)=  (-0.0320701845813-0j)
s=  1 force(s,n)=  (-0.0340886413877-0j)
actual force: n=  51 MOL[i].f[n]=  0.021372435324
all forces: n= 

s=  0 force(s,n)=  (0.021372435324-0j)
s=  1 force(s,n)=  (0.0175986322475-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0595609996082
all forces: n= 

s=  0 force(s,n)=  (-0.0595609996082-0j)
s=  1 force(s,n)=  (-0.0627733059226-0j)
actual force: n=  53 MOL[i].f[n]=  0.105034057695
all forces: n= 

s=  0 force(s,n)=  (0.105034057695-0j)
s=  1 force(s,n)=  (0.122663091489-0j)
actual force: n=  54 MOL[i].f[n]=  0.00880609656873
all forces: n= 

s=  0 force(s,n)=  (0.00880609656873-0j)
s=  1 force(s,n)=  (0.0149452965631-0j)
actual force: n=  55 MOL[i].f[n]=  0.0337645900498
all forces: n= 

s=  0 force(s,n)=  (0.0337645900498-0j)
s=  1 force(s,n)=  (0.0255784384635-0j)
actual force: n=  56 MOL[i].f[n]=  0.0264390866043
all forces: n= 

s=  0 force(s,n)=  (0.0264390866043-0j)
s=  1 force(s,n)=  (0.0150081452295-0j)
actual force: n=  57 MOL[i].f[n]=  0.0230833140138
all forces: n= 

s=  0 force(s,n)=  (0.0230833140138-0j)
s=  1 force(s,n)=  (0.023862427178-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0327527083906
all forces: n= 

s=  0 force(s,n)=  (-0.0327527083906-0j)
s=  1 force(s,n)=  (-0.0333977773341-0j)
actual force: n=  59 MOL[i].f[n]=  0.00857284856354
all forces: n= 

s=  0 force(s,n)=  (0.00857284856354-0j)
s=  1 force(s,n)=  (0.00776453529328-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0329931171942
all forces: n= 

s=  0 force(s,n)=  (-0.0329931171942-0j)
s=  1 force(s,n)=  (-0.017212966703-0j)
actual force: n=  61 MOL[i].f[n]=  0.052977591333
all forces: n= 

s=  0 force(s,n)=  (0.052977591333-0j)
s=  1 force(s,n)=  (0.0449525049105-0j)
actual force: n=  62 MOL[i].f[n]=  0.0504455361973
all forces: n= 

s=  0 force(s,n)=  (0.0504455361973-0j)
s=  1 force(s,n)=  (0.0460253193865-0j)
actual force: n=  63 MOL[i].f[n]=  0.00730100028704
all forces: n= 

s=  0 force(s,n)=  (0.00730100028704-0j)
s=  1 force(s,n)=  (0.00730665026625-0j)
actual force: n=  64 MOL[i].f[n]=  0.0145651748117
all forces: n= 

s=  0 force(s,n)=  (0.0145651748117-0j)
s=  1 force(s,n)=  (0.0179524949012-0j)
actual force: n=  65 MOL[i].f[n]=  -0.012409949911
all forces: n= 

s=  0 force(s,n)=  (-0.012409949911-0j)
s=  1 force(s,n)=  (-0.0118076066456-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0290570970178
all forces: n= 

s=  0 force(s,n)=  (-0.0290570970178-0j)
s=  1 force(s,n)=  (-0.0330332242625-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0588610416878
all forces: n= 

s=  0 force(s,n)=  (-0.0588610416878-0j)
s=  1 force(s,n)=  (-0.0571072854653-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0353571453945
all forces: n= 

s=  0 force(s,n)=  (-0.0353571453945-0j)
s=  1 force(s,n)=  (-0.0347649759476-0j)
actual force: n=  69 MOL[i].f[n]=  -0.03862513789
all forces: n= 

s=  0 force(s,n)=  (-0.03862513789-0j)
s=  1 force(s,n)=  (-0.0378220476527-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00135314415935
all forces: n= 

s=  0 force(s,n)=  (-0.00135314415935-0j)
s=  1 force(s,n)=  (-0.00232783545993-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0149083932305
all forces: n= 

s=  0 force(s,n)=  (-0.0149083932305-0j)
s=  1 force(s,n)=  (-0.0158760123168-0j)
actual force: n=  72 MOL[i].f[n]=  0.021177831913
all forces: n= 

s=  0 force(s,n)=  (0.021177831913-0j)
s=  1 force(s,n)=  (0.0211436768673-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00867804786997
all forces: n= 

s=  0 force(s,n)=  (-0.00867804786997-0j)
s=  1 force(s,n)=  (-0.00880147501912-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00505523293899
all forces: n= 

s=  0 force(s,n)=  (-0.00505523293899-0j)
s=  1 force(s,n)=  (-0.00551512221585-0j)
actual force: n=  75 MOL[i].f[n]=  0.0429448479798
all forces: n= 

s=  0 force(s,n)=  (0.0429448479798-0j)
s=  1 force(s,n)=  (0.0431476445316-0j)
actual force: n=  76 MOL[i].f[n]=  0.0110534079762
all forces: n= 

s=  0 force(s,n)=  (0.0110534079762-0j)
s=  1 force(s,n)=  (0.0142927563711-0j)
actual force: n=  77 MOL[i].f[n]=  0.00407091752948
all forces: n= 

s=  0 force(s,n)=  (0.00407091752948-0j)
s=  1 force(s,n)=  (0.00434875136122-0j)
half  4.33729095312 -8.99751806038 0.0898703552821 -113.528960375
end  4.33729095312 -8.09881450756 0.0898703552821 0.180281482126
Hopping probability matrix = 

     0.80478522     0.19521478
    0.035497670     0.96450233
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.33729095312 -8.09881450756 0.0898703552821
n= 0 D(0,1,n)=  0.738033675116
n= 1 D(0,1,n)=  0.993791059591
n= 2 D(0,1,n)=  2.18640453389
n= 3 D(0,1,n)=  0.58109910209
n= 4 D(0,1,n)=  2.90068763966
n= 5 D(0,1,n)=  0.257487779725
n= 6 D(0,1,n)=  -0.386129166569
n= 7 D(0,1,n)=  -2.41514532064
n= 8 D(0,1,n)=  1.18775975019
n= 9 D(0,1,n)=  2.94119600027
n= 10 D(0,1,n)=  -3.90649070552
n= 11 D(0,1,n)=  1.94580354055
n= 12 D(0,1,n)=  -6.12484169346
n= 13 D(0,1,n)=  2.74539101257
n= 14 D(0,1,n)=  -2.13379050237
n= 15 D(0,1,n)=  -0.946031034362
n= 16 D(0,1,n)=  0.131720139355
n= 17 D(0,1,n)=  -3.45056621635
n= 18 D(0,1,n)=  1.85957277054
n= 19 D(0,1,n)=  0.596725828701
n= 20 D(0,1,n)=  0.108371000791
n= 21 D(0,1,n)=  0.107865340745
n= 22 D(0,1,n)=  0.189618698637
n= 23 D(0,1,n)=  0.361948185777
n= 24 D(0,1,n)=  0.108842857688
n= 25 D(0,1,n)=  -0.0834291463815
n= 26 D(0,1,n)=  -0.0307393676319
n= 27 D(0,1,n)=  0.717067187228
n= 28 D(0,1,n)=  -1.8053001065
n= 29 D(0,1,n)=  -0.738235308819
n= 30 D(0,1,n)=  0.59450041007
n= 31 D(0,1,n)=  -0.338492032466
n= 32 D(0,1,n)=  0.49986196491
n= 33 D(0,1,n)=  -0.699206567678
n= 34 D(0,1,n)=  2.74608289673
n= 35 D(0,1,n)=  3.38333059901
n= 36 D(0,1,n)=  -0.428929480152
n= 37 D(0,1,n)=  -1.77981275707
n= 38 D(0,1,n)=  -0.386117406739
n= 39 D(0,1,n)=  -0.71037661606
n= 40 D(0,1,n)=  0.303560324394
n= 41 D(0,1,n)=  -4.16982143578
n= 42 D(0,1,n)=  0.147611802199
n= 43 D(0,1,n)=  0.351182398539
n= 44 D(0,1,n)=  -0.0645914784684
n= 45 D(0,1,n)=  0.99922911352
n= 46 D(0,1,n)=  -1.56169288434
n= 47 D(0,1,n)=  1.20576293153
n= 48 D(0,1,n)=  0.564313068034
n= 49 D(0,1,n)=  -0.158911056273
n= 50 D(0,1,n)=  2.34802283931
n= 51 D(0,1,n)=  0.520413642681
n= 52 D(0,1,n)=  0.893941695666
n= 53 D(0,1,n)=  1.96433077518
n= 54 D(0,1,n)=  -0.200850766902
n= 55 D(0,1,n)=  -2.16985520966
n= 56 D(0,1,n)=  -0.906631479613
n= 57 D(0,1,n)=  -1.3627307732
n= 58 D(0,1,n)=  1.66074189505
n= 59 D(0,1,n)=  -1.89387411958
n= 60 D(0,1,n)=  -0.573762856025
n= 61 D(0,1,n)=  -0.454222710667
n= 62 D(0,1,n)=  -0.503265824437
n= 63 D(0,1,n)=  0.642931763283
n= 64 D(0,1,n)=  -0.443430626257
n= 65 D(0,1,n)=  -1.4445810042
n= 66 D(0,1,n)=  0.0567804810512
n= 67 D(0,1,n)=  0.033275113223
n= 68 D(0,1,n)=  -1.11387091505
n= 69 D(0,1,n)=  0.84702053904
n= 70 D(0,1,n)=  1.38793343906
n= 71 D(0,1,n)=  1.45414967638
n= 72 D(0,1,n)=  0.00659130934924
n= 73 D(0,1,n)=  0.007605418952
n= 74 D(0,1,n)=  0.0179936635947
n= 75 D(0,1,n)=  -0.000210108495932
n= 76 D(0,1,n)=  0.174524995641
n= 77 D(0,1,n)=  -0.0851421817975
v=  [0.00032636463102459292, -0.00031622891610811054, 5.701091509928448e-06, -0.00032885710090513527, 0.00056900088794083659, -0.0002771142419898854, -0.0002329999378555138, -0.00029570233993934968, -6.2731201018118539e-05, 0.00038109260480127588, -0.00017539958361327028, -0.00023093786293171023, 0.00021910328984546052, -0.00088898584142870808, -0.00083426403090964196, -0.00029189261768234145, 0.00064775198187396875, 0.00018072803693758351, -0.0019677768334250591, -0.00055699465629639733, 0.0015999618304955484, -0.0017068547400679002, -0.00064312939582029374, -0.0018263596061125059, 0.00048450002400992275, -0.0013028813321077218, 0.0033712052808575546, 0.00037197398426873807, -0.00080540615758718272, 0.00074542569464457187, -0.0022450921794694421, 7.9159435823049625e-05, 0.00055528821895019481, 0.00019773554878556481, 0.00040314578341379699, 0.00029470074303769448, 0.00024338929438266502, 0.00035597643556160835, -0.00077920494848203307, 0.00024379778992737375, -0.00039332550653867107, 0.00010447174770638811, 0.00093861039138089589, 0.0017427869336892822, 0.0018891780635013154, 0.00050383804246077898, 0.00095451678695858378, -0.0001327740086767723, -0.00064470612510072903, -0.00010343401172633523, -0.00043660527703157114, 0.00098228611407490856, -0.00063863267256437462, 0.00027059462599984092, -0.00052993712410680791, 0.00092439762504257258, -5.6543642776051451e-05, -0.0022194654630878093, -0.0006686259469597457, -0.0025790512814850624, 0.00052664490763156381, 9.7115579832624441e-05, 0.00099505622094299005, -0.0027495402877032397, -0.0041474618086591863, 0.0010824201176984677, -0.00059948593256936946, -0.00021788408883970979, -0.00041189860309368378, 0.0004445900157082945, -0.00011743579036584883, 0.00078718020795874252, -0.00043890654964802921, 0.00024819478102736114, 0.0011349074271435173, -0.0010023423871311761, -0.00095212230449729133, 0.00027836534026810361]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999802
Pold_max = 1.9999089
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9999089
den_err = 1.9993957
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999853
Pold_max = 1.9999802
den_err = 1.9999281
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999522
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999853
Pold_max = 1.9999853
den_err = 1.9999522
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999520
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999853
Pold_max = 1.9999853
den_err = 1.9999520
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999608
Pold_max = 1.9999998
den_err = 0.39999038
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9994225
Pold_max = 1.7284007
den_err = 0.31998327
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6481515
Pold_max = 1.5928050
den_err = 0.25588002
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5867780
Pold_max = 1.4563913
den_err = 0.16202966
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5707256
Pold_max = 1.3682765
den_err = 0.13862336
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5629150
Pold_max = 1.3337441
den_err = 0.11459121
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5588509
Pold_max = 1.3811404
den_err = 0.093574253
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5567917
Pold_max = 1.4174953
den_err = 0.075948642
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5558668
Pold_max = 1.4457664
den_err = 0.061443041
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5555953
Pold_max = 1.4679715
den_err = 0.049618712
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5556973
Pold_max = 1.4855505
den_err = 0.040030089
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5560057
Pold_max = 1.4995595
den_err = 0.032277614
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5564192
Pold_max = 1.5107871
den_err = 0.026020759
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5568764
Pold_max = 1.5198308
den_err = 0.020976362
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5573404
Pold_max = 1.5271485
den_err = 0.016912047
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5577897
Pold_max = 1.5330941
den_err = 0.013638548
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5582126
Pold_max = 1.5379433
den_err = 0.011002417
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5586031
Pold_max = 1.5419126
den_err = 0.0088796014
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5589593
Pold_max = 1.5451726
den_err = 0.0071700017
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5592812
Pold_max = 1.5478587
den_err = 0.0057929461
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5595706
Pold_max = 1.5500788
den_err = 0.0046834755
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5598295
Pold_max = 1.5519193
den_err = 0.0037893127
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5600605
Pold_max = 1.5534495
den_err = 0.0030684024
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5602664
Pold_max = 1.5547255
den_err = 0.0024869204
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5604497
Pold_max = 1.5557925
den_err = 0.0020176664
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5606128
Pold_max = 1.5566873
den_err = 0.0016387678
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5607581
Pold_max = 1.5574398
den_err = 0.0014024386
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5608876
Pold_max = 1.5580744
den_err = 0.0012387897
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5610032
Pold_max = 1.5586111
den_err = 0.0010960529
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5611065
Pold_max = 1.5590664
den_err = 0.00097134245
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5611989
Pold_max = 1.5594538
den_err = 0.00086218501
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5612819
Pold_max = 1.5597843
den_err = 0.00076646380
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5613564
Pold_max = 1.5600673
den_err = 0.00068236837
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5614235
Pold_max = 1.5603102
den_err = 0.00060835001
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5614841
Pold_max = 1.5605194
den_err = 0.00054308304
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5615389
Pold_max = 1.5607002
den_err = 0.00048543128
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5615886
Pold_max = 1.5608570
den_err = 0.00043441960
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5616338
Pold_max = 1.5609934
den_err = 0.00039354823
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5616750
Pold_max = 1.5611124
den_err = 0.00036948919
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5617125
Pold_max = 1.5612167
den_err = 0.00034662070
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5617469
Pold_max = 1.5613084
den_err = 0.00032493924
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5617785
Pold_max = 1.5613892
den_err = 0.00030442918
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5618074
Pold_max = 1.5614607
den_err = 0.00028506525
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5618341
Pold_max = 1.5615243
den_err = 0.00026681465
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5618587
Pold_max = 1.5615809
den_err = 0.00024963895
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5618814
Pold_max = 1.5616315
den_err = 0.00023349573
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5619024
Pold_max = 1.5616770
den_err = 0.00021833985
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5619219
Pold_max = 1.5617179
den_err = 0.00020412462
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5619400
Pold_max = 1.5617548
den_err = 0.00019080266
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5619569
Pold_max = 1.5617882
den_err = 0.00017832663
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5619725
Pold_max = 1.5618186
den_err = 0.00016664982
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5619871
Pold_max = 1.5618462
den_err = 0.00015572655
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5620007
Pold_max = 1.5618715
den_err = 0.00014551250
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5620135
Pold_max = 1.5618946
den_err = 0.00013596496
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5620253
Pold_max = 1.5619158
den_err = 0.00012704300
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5620365
Pold_max = 1.5619354
den_err = 0.00011870756
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5620469
Pold_max = 1.5619534
den_err = 0.00011092148
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5620566
Pold_max = 1.5619700
den_err = 0.00010364958
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5620658
Pold_max = 1.5619854
den_err = 9.6858599e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5620743
Pold_max = 1.5619996
den_err = 9.0517170e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5620824
Pold_max = 1.5620128
den_err = 8.4595785e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5620900
Pold_max = 1.5620251
den_err = 7.9066723e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5620971
Pold_max = 1.5620366
den_err = 7.3903978e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5621037
Pold_max = 1.5620473
den_err = 6.9083185e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5621100
Pold_max = 1.5620572
den_err = 6.4581536e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5621159
Pold_max = 1.5620665
den_err = 6.0377706e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5621215
Pold_max = 1.5620752
den_err = 5.6451762e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5621267
Pold_max = 1.5620834
den_err = 5.2785092e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5621316
Pold_max = 1.5620910
den_err = 4.9360319e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5621362
Pold_max = 1.5620981
den_err = 4.6161230e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5621406
Pold_max = 1.5621048
den_err = 4.3172702e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5621447
Pold_max = 1.5621111
den_err = 4.0380633e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5621485
Pold_max = 1.5621170
den_err = 3.7771873e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5621521
Pold_max = 1.5621225
den_err = 3.5334163e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5621556
Pold_max = 1.5621277
den_err = 3.3056078e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5621588
Pold_max = 1.5621326
den_err = 3.0926967e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5621618
Pold_max = 1.5621372
den_err = 2.8936905e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5621647
Pold_max = 1.5621415
den_err = 2.7076637e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5621674
Pold_max = 1.5621456
den_err = 2.5337541e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5621699
Pold_max = 1.5621494
den_err = 2.3711578e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5621723
Pold_max = 1.5621530
den_err = 2.2191253e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5621745
Pold_max = 1.5621564
den_err = 2.0769581e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5621767
Pold_max = 1.5621596
den_err = 1.9440048e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5621786
Pold_max = 1.5621625
den_err = 1.8196580e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5621805
Pold_max = 1.5621654
den_err = 1.7033512e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5621823
Pold_max = 1.5621680
den_err = 1.5945560e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.5621840
Pold_max = 1.5621705
den_err = 1.4927798e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.5621855
Pold_max = 1.5621729
den_err = 1.3975626e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.5621870
Pold_max = 1.5621751
den_err = 1.3084754e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.5621884
Pold_max = 1.5621772
den_err = 1.2251180e-05
Using constant lamb_min = 0.20000000
===============Iteration# 97 =====================
Pmax = 1.5621897
Pold_max = 1.5621791
den_err = 1.1471166e-05
Using constant lamb_min = 0.20000000
===============Iteration# 98 =====================
Pmax = 1.5621909
Pold_max = 1.5621810
den_err = 1.0741225e-05
Using constant lamb_min = 0.20000000
===============Iteration# 99 =====================
Pmax = 1.5621921
Pold_max = 1.5621827
den_err = 1.0058100e-05
Using constant lamb_min = 0.20000000
===============Iteration# 100 =====================
Pmax = 1.5621932
Pold_max = 1.5621844
den_err = 9.4187510e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 7.0510000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.7910000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.07388
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3860000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.40513
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3690000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.597
actual force: n=  0 MOL[i].f[n]=  -0.0537393705611
all forces: n= 

s=  0 force(s,n)=  (-0.0537393705611-0j)
s=  1 force(s,n)=  (-0.0234429113956-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0207339415965
all forces: n= 

s=  0 force(s,n)=  (-0.0207339415965-0j)
s=  1 force(s,n)=  (0.0268092036332-0j)
actual force: n=  2 MOL[i].f[n]=  -0.000711097865264
all forces: n= 

s=  0 force(s,n)=  (-0.000711097865264-0j)
s=  1 force(s,n)=  (0.02484673741-0j)
actual force: n=  3 MOL[i].f[n]=  0.0812763054392
all forces: n= 

s=  0 force(s,n)=  (0.0812763054392-0j)
s=  1 force(s,n)=  (0.0432420729892-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0151427917342
all forces: n= 

s=  0 force(s,n)=  (-0.0151427917342-0j)
s=  1 force(s,n)=  (-0.0104028762569-0j)
actual force: n=  5 MOL[i].f[n]=  0.00989191534308
all forces: n= 

s=  0 force(s,n)=  (0.00989191534308-0j)
s=  1 force(s,n)=  (0.0226104358926-0j)
actual force: n=  6 MOL[i].f[n]=  -0.152350249894
all forces: n= 

s=  0 force(s,n)=  (-0.152350249894-0j)
s=  1 force(s,n)=  (-0.132691069368-0j)
actual force: n=  7 MOL[i].f[n]=  0.0459132345371
all forces: n= 

s=  0 force(s,n)=  (0.0459132345371-0j)
s=  1 force(s,n)=  (0.0875274637986-0j)
actual force: n=  8 MOL[i].f[n]=  0.0935845596063
all forces: n= 

s=  0 force(s,n)=  (0.0935845596063-0j)
s=  1 force(s,n)=  (0.128634667568-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0967312521796
all forces: n= 

s=  0 force(s,n)=  (-0.0967312521796-0j)
s=  1 force(s,n)=  (-0.10854082033-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0275912055097
all forces: n= 

s=  0 force(s,n)=  (-0.0275912055097-0j)
s=  1 force(s,n)=  (-0.0996869070873-0j)
actual force: n=  11 MOL[i].f[n]=  -0.048826929086
all forces: n= 

s=  0 force(s,n)=  (-0.048826929086-0j)
s=  1 force(s,n)=  (-0.0364180856307-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0195977503631
all forces: n= 

s=  0 force(s,n)=  (-0.0195977503631-0j)
s=  1 force(s,n)=  (0.0129290580733-0j)
actual force: n=  13 MOL[i].f[n]=  -0.116627552486
all forces: n= 

s=  0 force(s,n)=  (-0.116627552486-0j)
s=  1 force(s,n)=  (-0.0958855010967-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0541312040855
all forces: n= 

s=  0 force(s,n)=  (-0.0541312040855-0j)
s=  1 force(s,n)=  (-0.0801729141748-0j)
actual force: n=  15 MOL[i].f[n]=  0.151665175186
all forces: n= 

s=  0 force(s,n)=  (0.151665175186-0j)
s=  1 force(s,n)=  (0.122201862495-0j)
actual force: n=  16 MOL[i].f[n]=  0.0581895611728
all forces: n= 

s=  0 force(s,n)=  (0.0581895611728-0j)
s=  1 force(s,n)=  (0.0086764030872-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0179685974871
all forces: n= 

s=  0 force(s,n)=  (-0.0179685974871-0j)
s=  1 force(s,n)=  (-0.0608768426697-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0125807718025
all forces: n= 

s=  0 force(s,n)=  (-0.0125807718025-0j)
s=  1 force(s,n)=  (-0.0108947371342-0j)
actual force: n=  19 MOL[i].f[n]=  0.014812060517
all forces: n= 

s=  0 force(s,n)=  (0.014812060517-0j)
s=  1 force(s,n)=  (0.0140502362269-0j)
actual force: n=  20 MOL[i].f[n]=  0.0126917569889
all forces: n= 

s=  0 force(s,n)=  (0.0126917569889-0j)
s=  1 force(s,n)=  (0.0145338042473-0j)
actual force: n=  21 MOL[i].f[n]=  -0.0127513717398
all forces: n= 

s=  0 force(s,n)=  (-0.0127513717398-0j)
s=  1 force(s,n)=  (-0.0116105028741-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0169328151831
all forces: n= 

s=  0 force(s,n)=  (-0.0169328151831-0j)
s=  1 force(s,n)=  (-0.0162707792171-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0112168569851
all forces: n= 

s=  0 force(s,n)=  (-0.0112168569851-0j)
s=  1 force(s,n)=  (-0.00941574627219-0j)
actual force: n=  24 MOL[i].f[n]=  0.0821832795482
all forces: n= 

s=  0 force(s,n)=  (0.0821832795482-0j)
s=  1 force(s,n)=  (0.0629928282924-0j)
actual force: n=  25 MOL[i].f[n]=  0.0372710048781
all forces: n= 

s=  0 force(s,n)=  (0.0372710048781-0j)
s=  1 force(s,n)=  (0.043973167543-0j)
actual force: n=  26 MOL[i].f[n]=  0.0442894439405
all forces: n= 

s=  0 force(s,n)=  (0.0442894439405-0j)
s=  1 force(s,n)=  (0.031589461676-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0269957136625
all forces: n= 

s=  0 force(s,n)=  (-0.0269957136625-0j)
s=  1 force(s,n)=  (-0.0256356070643-0j)
actual force: n=  28 MOL[i].f[n]=  -0.000876041148516
all forces: n= 

s=  0 force(s,n)=  (-0.000876041148516-0j)
s=  1 force(s,n)=  (-0.00429455841173-0j)
actual force: n=  29 MOL[i].f[n]=  0.00853403008151
all forces: n= 

s=  0 force(s,n)=  (0.00853403008151-0j)
s=  1 force(s,n)=  (0.00808844101614-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0718419469541
all forces: n= 

s=  0 force(s,n)=  (-0.0718419469541-0j)
s=  1 force(s,n)=  (-0.0692711609676-0j)
actual force: n=  31 MOL[i].f[n]=  0.0323330952279
all forces: n= 

s=  0 force(s,n)=  (0.0323330952279-0j)
s=  1 force(s,n)=  (0.030022373801-0j)
actual force: n=  32 MOL[i].f[n]=  0.0537154403312
all forces: n= 

s=  0 force(s,n)=  (0.0537154403312-0j)
s=  1 force(s,n)=  (0.0547087903346-0j)
actual force: n=  33 MOL[i].f[n]=  0.15727410642
all forces: n= 

s=  0 force(s,n)=  (0.15727410642-0j)
s=  1 force(s,n)=  (0.236278445309-0j)
actual force: n=  34 MOL[i].f[n]=  1.57373289709e-05
all forces: n= 

s=  0 force(s,n)=  (1.57373289709e-05-0j)
s=  1 force(s,n)=  (0.00226407431151-0j)
actual force: n=  35 MOL[i].f[n]=  -0.148290816798
all forces: n= 

s=  0 force(s,n)=  (-0.148290816798-0j)
s=  1 force(s,n)=  (-0.0782757419717-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0185780980085
all forces: n= 

s=  0 force(s,n)=  (-0.0185780980085-0j)
s=  1 force(s,n)=  (-0.0262612280706-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0123807558097
all forces: n= 

s=  0 force(s,n)=  (-0.0123807558097-0j)
s=  1 force(s,n)=  (-0.0115154177101-0j)
actual force: n=  38 MOL[i].f[n]=  0.0217309194016
all forces: n= 

s=  0 force(s,n)=  (0.0217309194016-0j)
s=  1 force(s,n)=  (0.019595010462-0j)
actual force: n=  39 MOL[i].f[n]=  0.0956789638833
all forces: n= 

s=  0 force(s,n)=  (0.0956789638833-0j)
s=  1 force(s,n)=  (-0.0289616814897-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0608207759364
all forces: n= 

s=  0 force(s,n)=  (-0.0608207759364-0j)
s=  1 force(s,n)=  (-0.0739859381806-0j)
actual force: n=  41 MOL[i].f[n]=  0.0764388495459
all forces: n= 

s=  0 force(s,n)=  (0.0764388495459-0j)
s=  1 force(s,n)=  (0.0150202063214-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0626032914443
all forces: n= 

s=  0 force(s,n)=  (-0.0626032914443-0j)
s=  1 force(s,n)=  (-0.043548598699-0j)
actual force: n=  43 MOL[i].f[n]=  0.090727172863
all forces: n= 

s=  0 force(s,n)=  (0.090727172863-0j)
s=  1 force(s,n)=  (0.0872473325805-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0578419597231
all forces: n= 

s=  0 force(s,n)=  (-0.0578419597231-0j)
s=  1 force(s,n)=  (-0.0542376875962-0j)
actual force: n=  45 MOL[i].f[n]=  0.0265966812945
all forces: n= 

s=  0 force(s,n)=  (0.0265966812945-0j)
s=  1 force(s,n)=  (0.0684179344692-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0145273605816
all forces: n= 

s=  0 force(s,n)=  (-0.0145273605816-0j)
s=  1 force(s,n)=  (0.0107214325741-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0696034341552
all forces: n= 

s=  0 force(s,n)=  (-0.0696034341552-0j)
s=  1 force(s,n)=  (-0.087818842229-0j)
actual force: n=  48 MOL[i].f[n]=  -0.100666131857
all forces: n= 

s=  0 force(s,n)=  (-0.100666131857-0j)
s=  1 force(s,n)=  (-0.115188553576-0j)
actual force: n=  49 MOL[i].f[n]=  0.0625507276092
all forces: n= 

s=  0 force(s,n)=  (0.0625507276092-0j)
s=  1 force(s,n)=  (0.06970893814-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0429481275586
all forces: n= 

s=  0 force(s,n)=  (-0.0429481275586-0j)
s=  1 force(s,n)=  (-0.0444609457881-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0261129211728
all forces: n= 

s=  0 force(s,n)=  (-0.0261129211728-0j)
s=  1 force(s,n)=  (-0.0300688588509-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0524157954332
all forces: n= 

s=  0 force(s,n)=  (-0.0524157954332-0j)
s=  1 force(s,n)=  (-0.0561700232206-0j)
actual force: n=  53 MOL[i].f[n]=  0.0946898488091
all forces: n= 

s=  0 force(s,n)=  (0.0946898488091-0j)
s=  1 force(s,n)=  (0.113796959-0j)
actual force: n=  54 MOL[i].f[n]=  0.0318532156179
all forces: n= 

s=  0 force(s,n)=  (0.0318532156179-0j)
s=  1 force(s,n)=  (0.037811537206-0j)
actual force: n=  55 MOL[i].f[n]=  0.0259833457743
all forces: n= 

s=  0 force(s,n)=  (0.0259833457743-0j)
s=  1 force(s,n)=  (0.0181223236118-0j)
actual force: n=  56 MOL[i].f[n]=  0.0230161242964
all forces: n= 

s=  0 force(s,n)=  (0.0230161242964-0j)
s=  1 force(s,n)=  (0.0109385439664-0j)
actual force: n=  57 MOL[i].f[n]=  0.035261526996
all forces: n= 

s=  0 force(s,n)=  (0.035261526996-0j)
s=  1 force(s,n)=  (0.0360995049942-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0408381732705
all forces: n= 

s=  0 force(s,n)=  (-0.0408381732705-0j)
s=  1 force(s,n)=  (-0.041420157658-0j)
actual force: n=  59 MOL[i].f[n]=  0.0342196599888
all forces: n= 

s=  0 force(s,n)=  (0.0342196599888-0j)
s=  1 force(s,n)=  (0.033208620046-0j)
actual force: n=  60 MOL[i].f[n]=  -0.05137014649
all forces: n= 

s=  0 force(s,n)=  (-0.05137014649-0j)
s=  1 force(s,n)=  (-0.0332357803508-0j)
actual force: n=  61 MOL[i].f[n]=  0.0581792765756
all forces: n= 

s=  0 force(s,n)=  (0.0581792765756-0j)
s=  1 force(s,n)=  (0.0503242772329-0j)
actual force: n=  62 MOL[i].f[n]=  0.028942951991
all forces: n= 

s=  0 force(s,n)=  (0.028942951991-0j)
s=  1 force(s,n)=  (0.0241574315232-0j)
actual force: n=  63 MOL[i].f[n]=  0.0368127535881
all forces: n= 

s=  0 force(s,n)=  (0.0368127535881-0j)
s=  1 force(s,n)=  (0.0369963804675-0j)
actual force: n=  64 MOL[i].f[n]=  0.00843986698117
all forces: n= 

s=  0 force(s,n)=  (0.00843986698117-0j)
s=  1 force(s,n)=  (0.0116159750932-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00384107529768
all forces: n= 

s=  0 force(s,n)=  (-0.00384107529768-0j)
s=  1 force(s,n)=  (-0.00317831416397-0j)
actual force: n=  66 MOL[i].f[n]=  -0.00557014572595
all forces: n= 

s=  0 force(s,n)=  (-0.00557014572595-0j)
s=  1 force(s,n)=  (-0.0113659470026-0j)
actual force: n=  67 MOL[i].f[n]=  -0.061232120187
all forces: n= 

s=  0 force(s,n)=  (-0.061232120187-0j)
s=  1 force(s,n)=  (-0.0591008949091-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0163745695321
all forces: n= 

s=  0 force(s,n)=  (-0.0163745695321-0j)
s=  1 force(s,n)=  (-0.0159420782063-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0595503953894
all forces: n= 

s=  0 force(s,n)=  (-0.0595503953894-0j)
s=  1 force(s,n)=  (-0.0588377258665-0j)
actual force: n=  70 MOL[i].f[n]=  0.00246376248956
all forces: n= 

s=  0 force(s,n)=  (0.00246376248956-0j)
s=  1 force(s,n)=  (0.00158729983715-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0211934588601
all forces: n= 

s=  0 force(s,n)=  (-0.0211934588601-0j)
s=  1 force(s,n)=  (-0.0220410755969-0j)
actual force: n=  72 MOL[i].f[n]=  0.0213019776678
all forces: n= 

s=  0 force(s,n)=  (0.0213019776678-0j)
s=  1 force(s,n)=  (0.0212551910343-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00928114727271
all forces: n= 

s=  0 force(s,n)=  (-0.00928114727271-0j)
s=  1 force(s,n)=  (-0.00933781757802-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00657480016875
all forces: n= 

s=  0 force(s,n)=  (-0.00657480016875-0j)
s=  1 force(s,n)=  (-0.00693175229307-0j)
actual force: n=  75 MOL[i].f[n]=  0.0511355716028
all forces: n= 

s=  0 force(s,n)=  (0.0511355716028-0j)
s=  1 force(s,n)=  (0.0513303677097-0j)
actual force: n=  76 MOL[i].f[n]=  0.0125216301938
all forces: n= 

s=  0 force(s,n)=  (0.0125216301938-0j)
s=  1 force(s,n)=  (0.015420369855-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00222257272177
all forces: n= 

s=  0 force(s,n)=  (-0.00222257272177-0j)
s=  1 force(s,n)=  (-0.00195908287018-0j)
half  4.3307138111 -7.20011095474 0.0812763054392 -113.539870702
end  4.3307138111 -6.38734790035 0.0812763054392 0.191053603963
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.3307138111 -6.38734790035 0.0812763054392
n= 0 D(0,1,n)=  0.114455856101
n= 1 D(0,1,n)=  -1.01729571538
n= 2 D(0,1,n)=  4.32316190649
n= 3 D(0,1,n)=  2.97075527574
n= 4 D(0,1,n)=  1.24993990765
n= 5 D(0,1,n)=  0.611751784797
n= 6 D(0,1,n)=  0.117990409244
n= 7 D(0,1,n)=  0.713454120309
n= 8 D(0,1,n)=  0.412692204141
n= 9 D(0,1,n)=  1.02743992438
n= 10 D(0,1,n)=  -2.11264961324
n= 11 D(0,1,n)=  5.1042022472
n= 12 D(0,1,n)=  -7.98102950852
n= 13 D(0,1,n)=  3.21648860775
n= 14 D(0,1,n)=  -3.01479547249
n= 15 D(0,1,n)=  -0.0599763830075
n= 16 D(0,1,n)=  3.2538666658
n= 17 D(0,1,n)=  -2.43491610065
n= 18 D(0,1,n)=  1.29705929576
n= 19 D(0,1,n)=  0.976060177767
n= 20 D(0,1,n)=  -0.761358291955
n= 21 D(0,1,n)=  0.0831904632749
n= 22 D(0,1,n)=  -0.812133226854
n= 23 D(0,1,n)=  -0.527149142468
n= 24 D(0,1,n)=  0.184868942523
n= 25 D(0,1,n)=  -0.348195476313
n= 26 D(0,1,n)=  -0.349729015586
n= 27 D(0,1,n)=  1.11182427824
n= 28 D(0,1,n)=  -2.74478752786
n= 29 D(0,1,n)=  -1.12322304067
n= 30 D(0,1,n)=  0.656115959418
n= 31 D(0,1,n)=  -0.20015488178
n= 32 D(0,1,n)=  0.0186867684845
n= 33 D(0,1,n)=  -0.0851542971151
n= 34 D(0,1,n)=  -2.76827949487
n= 35 D(0,1,n)=  0.897509298615
n= 36 D(0,1,n)=  -1.23421145901
n= 37 D(0,1,n)=  -2.87890201278
n= 38 D(0,1,n)=  -0.759090326518
n= 39 D(0,1,n)=  1.2193205232
n= 40 D(0,1,n)=  4.15891060419
n= 41 D(0,1,n)=  -2.71563512976
n= 42 D(0,1,n)=  -0.141110400819
n= 43 D(0,1,n)=  -0.319330686564
n= 44 D(0,1,n)=  0.138717988172
n= 45 D(0,1,n)=  -1.87430245922
n= 46 D(0,1,n)=  -1.72857201483
n= 47 D(0,1,n)=  0.540209768976
n= 48 D(0,1,n)=  -1.13011540596
n= 49 D(0,1,n)=  4.96685115196
n= 50 D(0,1,n)=  -2.48870219404
n= 51 D(0,1,n)=  -1.12692776699
n= 52 D(0,1,n)=  2.61922743821
n= 53 D(0,1,n)=  -0.574067247783
n= 54 D(0,1,n)=  -2.15761063148
n= 55 D(0,1,n)=  -0.841522767554
n= 56 D(0,1,n)=  -3.16982855764
n= 57 D(0,1,n)=  4.50057587982
n= 58 D(0,1,n)=  -2.58836607864
n= 59 D(0,1,n)=  2.5977713764
n= 60 D(0,1,n)=  -2.00257552553
n= 61 D(0,1,n)=  -0.105499821344
n= 62 D(0,1,n)=  -0.0642291129173
n= 63 D(0,1,n)=  2.1344526481
n= 64 D(0,1,n)=  -2.22916778643
n= 65 D(0,1,n)=  0.688817015667
n= 66 D(0,1,n)=  1.80541020158
n= 67 D(0,1,n)=  -1.92277310664
n= 68 D(0,1,n)=  0.212011361106
n= 69 D(0,1,n)=  0.309828902426
n= 70 D(0,1,n)=  1.52492144309
n= 71 D(0,1,n)=  2.44030621273
n= 72 D(0,1,n)=  0.0138354973329
n= 73 D(0,1,n)=  0.00560012620395
n= 74 D(0,1,n)=  0.0148214393037
n= 75 D(0,1,n)=  0.245889780502
n= 76 D(0,1,n)=  -0.0676900318318
n= 77 D(0,1,n)=  -0.0179357396153
v=  [0.00027727490527379976, -0.00033516891291262841, 5.0515193466648966e-06, -0.00025461299453781011, 0.00055516828280286108, -0.00026807819623289033, -0.0003721685196096289, -0.00025376161625342283, 2.2756223148202994e-05, 0.00029273074660580658, -0.00020060353925067519, -0.00027554018210782048, 0.00020120117858858988, -0.00099552252964681576, -0.00088371168791368383, -0.00015334983651308991, 0.00070090685826549573, 0.00016431412077970662, -0.0021047193364344282, -0.00039576443339971759, 0.0017381124143334638, -0.0018456542342698949, -0.00082744416844070397, -0.0019484558093944362, 0.0013790702605206962, -0.00089718406823543204, 0.0038532987013021889, 7.8123920258012152e-05, -0.00081494192133047948, 0.00083831915606852217, -0.0030270963515031521, 0.00043110723839530693, 0.0011399842109514606, 0.0003209300618401757, 0.00040315811063423694, 0.00017854293815994647, 4.1165513331977392e-05, 0.00022121111938369371, -0.00054266250559590289, 0.00031874415988906432, -0.00044096707987597038, 0.00016434712746590165, 0.0002571695734730617, 0.0027303579935471921, 0.0012595646448811748, 0.00052813352223656787, 0.00094124636455899136, -0.00019635520544779891, -0.0007366624088020905, -4.6295306308124545e-05, -0.00047583744111070705, 0.00095843253846466874, -0.00068651334172669396, 0.00035709170739273291, -0.00050083991655412339, 0.0009481328363938168, -3.5518922580066502e-05, -0.0018356414940526667, -0.0011131520661670647, -0.0022065681012344435, 0.00047971941563856212, 0.0001502610614722154, 0.0010214949670768235, -0.0023488311183322706, -0.0040555933185847147, 0.0010406097682406647, -0.00060457413742223362, -0.00027381827555862973, -0.00042685640999064677, -0.00020361983404019646, -9.0617578618733659e-05, 0.00055648805732685881, -0.00020703316487714969, 0.00014716890135348505, 0.0010633403082075785, -0.00044572843068709829, -0.0008158235616680231, 0.00025417249451761945]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999785
Pold_max = 1.9999075
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9999075
den_err = 1.9993552
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999856
Pold_max = 1.9999785
den_err = 1.9999301
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999511
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999857
Pold_max = 1.9999856
den_err = 1.9999511
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999509
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999857
Pold_max = 1.9999857
den_err = 1.9999509
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999636
Pold_max = 1.9999998
den_err = 0.39999017
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9994383
Pold_max = 1.7291077
den_err = 0.31998375
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6465184
Pold_max = 1.5940469
den_err = 0.25588253
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5843215
Pold_max = 1.4572987
den_err = 0.16170142
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5682102
Pold_max = 1.3694084
den_err = 0.13851821
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5603704
Pold_max = 1.3330001
den_err = 0.11456203
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5562772
Pold_max = 1.3800421
den_err = 0.093577936
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5541904
Pold_max = 1.4161078
den_err = 0.075965332
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5532415
Pold_max = 1.4441417
den_err = 0.061463548
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5529499
Pold_max = 1.4661514
den_err = 0.049638916
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5530354
Pold_max = 1.4835694
den_err = 0.040048292
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5533303
Pold_max = 1.4974455
den_err = 0.032293277
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5537327
Pold_max = 1.5085635
den_err = 0.026033879
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5541806
Pold_max = 1.5175169
den_err = 0.020987167
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5546369
Pold_max = 1.5247600
den_err = 0.016920846
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5550795
Pold_max = 1.5306442
den_err = 0.013645660
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5554965
Pold_max = 1.5354427
den_err = 0.011008136
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5558818
Pold_max = 1.5393701
den_err = 0.0088841834
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5562332
Pold_max = 1.5425953
den_err = 0.0071736634
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5565508
Pold_max = 1.5452526
den_err = 0.0057958671
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5568362
Pold_max = 1.5474487
den_err = 0.0046858021
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5570913
Pold_max = 1.5492692
den_err = 0.0037911629
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5573189
Pold_max = 1.5507826
den_err = 0.0030698708
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5575214
Pold_max = 1.5520443
den_err = 0.0024880822
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5577016
Pold_max = 1.5530992
den_err = 0.0020185813
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5578618
Pold_max = 1.5539837
den_err = 0.0016394830
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5580043
Pold_max = 1.5547272
den_err = 0.0014275953
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5581311
Pold_max = 1.5553541
den_err = 0.0012611716
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5582442
Pold_max = 1.5558842
den_err = 0.0011160199
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5583451
Pold_max = 1.5563336
den_err = 0.00098920064
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5584353
Pold_max = 1.5567157
den_err = 0.00087819507
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5585161
Pold_max = 1.5570416
den_err = 0.00078084852
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5585886
Pold_max = 1.5573203
den_err = 0.00069531868
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5586538
Pold_max = 1.5575594
den_err = 0.00062003015
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5587126
Pold_max = 1.5577653
den_err = 0.00055363473
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5587657
Pold_max = 1.5579430
den_err = 0.00049497738
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5588138
Pold_max = 1.5580969
den_err = 0.00044306698
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5588575
Pold_max = 1.5582307
den_err = 0.00039705161
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5588972
Pold_max = 1.5583473
den_err = 0.00036615613
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5589335
Pold_max = 1.5584493
den_err = 0.00034251515
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5589666
Pold_max = 1.5585389
den_err = 0.00032023396
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5589969
Pold_max = 1.5586178
den_err = 0.00029926656
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5590248
Pold_max = 1.5586876
den_err = 0.00027956267
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5590504
Pold_max = 1.5587494
den_err = 0.00026106891
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5590740
Pold_max = 1.5588045
den_err = 0.00024372985
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5590958
Pold_max = 1.5588537
den_err = 0.00022748896
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5591159
Pold_max = 1.5588977
den_err = 0.00021228947
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5591346
Pold_max = 1.5589374
den_err = 0.00019807496
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5591519
Pold_max = 1.5589731
den_err = 0.00018479001
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5591680
Pold_max = 1.5590054
den_err = 0.00017238053
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5591830
Pold_max = 1.5590347
den_err = 0.00016079419
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5591969
Pold_max = 1.5590614
den_err = 0.00014998059
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5592099
Pold_max = 1.5590857
den_err = 0.00013989146
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5592221
Pold_max = 1.5591079
den_err = 0.00013048080
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5592334
Pold_max = 1.5591283
den_err = 0.00012170487
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5592440
Pold_max = 1.5591471
den_err = 0.00011352226
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5592539
Pold_max = 1.5591643
den_err = 0.00010589386
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5592632
Pold_max = 1.5591803
den_err = 9.8782814e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5592719
Pold_max = 1.5591950
den_err = 9.2154476e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5592801
Pold_max = 1.5592086
den_err = 8.5976314e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5592878
Pold_max = 1.5592213
den_err = 8.0217839e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5592949
Pold_max = 1.5592331
den_err = 7.4850513e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5593017
Pold_max = 1.5592440
den_err = 6.9847653e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5593080
Pold_max = 1.5592542
den_err = 6.5184331e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5593140
Pold_max = 1.5592637
den_err = 6.0837284e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5593196
Pold_max = 1.5592726
den_err = 5.6784811e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5593249
Pold_max = 1.5592808
den_err = 5.3006683e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5593298
Pold_max = 1.5592886
den_err = 4.9484052e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5593345
Pold_max = 1.5592959
den_err = 4.6199362e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5593389
Pold_max = 1.5593027
den_err = 4.3136268e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5593430
Pold_max = 1.5593090
den_err = 4.0279554e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5593469
Pold_max = 1.5593150
den_err = 3.7615059e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5593506
Pold_max = 1.5593206
den_err = 3.5129606e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5593540
Pold_max = 1.5593259
den_err = 3.2810933e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5593572
Pold_max = 1.5593308
den_err = 3.0647632e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5593603
Pold_max = 1.5593354
den_err = 2.8629091e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5593632
Pold_max = 1.5593398
den_err = 2.6745435e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5593659
Pold_max = 1.5593439
den_err = 2.4987475e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5593684
Pold_max = 1.5593478
den_err = 2.3346664e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5593708
Pold_max = 1.5593514
den_err = 2.1815047e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5593731
Pold_max = 1.5593548
den_err = 2.0385222e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5593752
Pold_max = 1.5593580
den_err = 1.9050300e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5593772
Pold_max = 1.5593610
den_err = 1.7803868e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5593791
Pold_max = 1.5593639
den_err = 1.6639957e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5593809
Pold_max = 1.5593665
den_err = 1.5553010e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5593825
Pold_max = 1.5593690
den_err = 1.4537851e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.5593841
Pold_max = 1.5593714
den_err = 1.3589663e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.5593856
Pold_max = 1.5593736
den_err = 1.2703957e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.5593870
Pold_max = 1.5593757
den_err = 1.1876552e-05
Using constant lamb_min = 0.20000000
===============Iteration# 96 =====================
Pmax = 1.5593883
Pold_max = 1.5593777
den_err = 1.1103553e-05
Using constant lamb_min = 0.20000000
===============Iteration# 97 =====================
Pmax = 1.5593895
Pold_max = 1.5593796
den_err = 1.0381331e-05
Using constant lamb_min = 0.20000000
===============Iteration# 98 =====================
Pmax = 1.5593907
Pold_max = 1.5593813
den_err = 9.7065027e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9730000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7750000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.89262
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3540000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.22700
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.425
actual force: n=  0 MOL[i].f[n]=  -0.085502729286
all forces: n= 

s=  0 force(s,n)=  (-0.085502729286-0j)
s=  1 force(s,n)=  (-0.0517941470654-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0214206592879
all forces: n= 

s=  0 force(s,n)=  (-0.0214206592879-0j)
s=  1 force(s,n)=  (0.0246076944564-0j)
actual force: n=  2 MOL[i].f[n]=  0.0171213196493
all forces: n= 

s=  0 force(s,n)=  (0.0171213196493-0j)
s=  1 force(s,n)=  (0.0409175088362-0j)
actual force: n=  3 MOL[i].f[n]=  0.0689126329673
all forces: n= 

s=  0 force(s,n)=  (0.0689126329673-0j)
s=  1 force(s,n)=  (0.0274163629491-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0538623357223
all forces: n= 

s=  0 force(s,n)=  (-0.0538623357223-0j)
s=  1 force(s,n)=  (-0.049315179144-0j)
actual force: n=  5 MOL[i].f[n]=  -0.00842891885252
all forces: n= 

s=  0 force(s,n)=  (-0.00842891885252-0j)
s=  1 force(s,n)=  (0.00651055102793-0j)
actual force: n=  6 MOL[i].f[n]=  -0.137265348028
all forces: n= 

s=  0 force(s,n)=  (-0.137265348028-0j)
s=  1 force(s,n)=  (-0.117911977661-0j)
actual force: n=  7 MOL[i].f[n]=  0.0577155736364
all forces: n= 

s=  0 force(s,n)=  (0.0577155736364-0j)
s=  1 force(s,n)=  (0.0987468162745-0j)
actual force: n=  8 MOL[i].f[n]=  0.0859080595348
all forces: n= 

s=  0 force(s,n)=  (0.0859080595348-0j)
s=  1 force(s,n)=  (0.120222964773-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0812405521219
all forces: n= 

s=  0 force(s,n)=  (-0.0812405521219-0j)
s=  1 force(s,n)=  (-0.0972450333704-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0225199977889
all forces: n= 

s=  0 force(s,n)=  (-0.0225199977889-0j)
s=  1 force(s,n)=  (-0.0920120212837-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0451310620656
all forces: n= 

s=  0 force(s,n)=  (-0.0451310620656-0j)
s=  1 force(s,n)=  (-0.0305479926754-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0206833646664
all forces: n= 

s=  0 force(s,n)=  (-0.0206833646664-0j)
s=  1 force(s,n)=  (0.0150916097996-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0965104953878
all forces: n= 

s=  0 force(s,n)=  (-0.0965104953878-0j)
s=  1 force(s,n)=  (-0.0754805992735-0j)
actual force: n=  14 MOL[i].f[n]=  -0.032652964832
all forces: n= 

s=  0 force(s,n)=  (-0.032652964832-0j)
s=  1 force(s,n)=  (-0.062416315657-0j)
actual force: n=  15 MOL[i].f[n]=  0.120281186275
all forces: n= 

s=  0 force(s,n)=  (0.120281186275-0j)
s=  1 force(s,n)=  (0.089942180433-0j)
actual force: n=  16 MOL[i].f[n]=  0.0413801863069
all forces: n= 

s=  0 force(s,n)=  (0.0413801863069-0j)
s=  1 force(s,n)=  (-0.00885683986073-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0118437813291
all forces: n= 

s=  0 force(s,n)=  (-0.0118437813291-0j)
s=  1 force(s,n)=  (-0.0542193322992-0j)
actual force: n=  18 MOL[i].f[n]=  0.0170051749366
all forces: n= 

s=  0 force(s,n)=  (0.0170051749366-0j)
s=  1 force(s,n)=  (0.0187251325269-0j)
actual force: n=  19 MOL[i].f[n]=  0.0319623023771
all forces: n= 

s=  0 force(s,n)=  (0.0319623023771-0j)
s=  1 force(s,n)=  (0.0310657668634-0j)
actual force: n=  20 MOL[i].f[n]=  0.00762979539915
all forces: n= 

s=  0 force(s,n)=  (0.00762979539915-0j)
s=  1 force(s,n)=  (0.00957606944011-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00802345470588
all forces: n= 

s=  0 force(s,n)=  (-0.00802345470588-0j)
s=  1 force(s,n)=  (-0.00692325596293-0j)
actual force: n=  22 MOL[i].f[n]=  0.00843947252162
all forces: n= 

s=  0 force(s,n)=  (0.00843947252162-0j)
s=  1 force(s,n)=  (0.00884505364974-0j)
actual force: n=  23 MOL[i].f[n]=  0.00832010217471
all forces: n= 

s=  0 force(s,n)=  (0.00832010217471-0j)
s=  1 force(s,n)=  (0.00995533507918-0j)
actual force: n=  24 MOL[i].f[n]=  0.0724247519014
all forces: n= 

s=  0 force(s,n)=  (0.0724247519014-0j)
s=  1 force(s,n)=  (0.0554764853442-0j)
actual force: n=  25 MOL[i].f[n]=  0.0315670842625
all forces: n= 

s=  0 force(s,n)=  (0.0315670842625-0j)
s=  1 force(s,n)=  (0.0382613544416-0j)
actual force: n=  26 MOL[i].f[n]=  0.0361018140258
all forces: n= 

s=  0 force(s,n)=  (0.0361018140258-0j)
s=  1 force(s,n)=  (0.0249640597038-0j)
actual force: n=  27 MOL[i].f[n]=  -0.025206519828
all forces: n= 

s=  0 force(s,n)=  (-0.025206519828-0j)
s=  1 force(s,n)=  (-0.0237890561173-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0117761875727
all forces: n= 

s=  0 force(s,n)=  (-0.0117761875727-0j)
s=  1 force(s,n)=  (-0.0148828742943-0j)
actual force: n=  29 MOL[i].f[n]=  -0.00392894811362
all forces: n= 

s=  0 force(s,n)=  (-0.00392894811362-0j)
s=  1 force(s,n)=  (-0.00413224651796-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0488598427827
all forces: n= 

s=  0 force(s,n)=  (-0.0488598427827-0j)
s=  1 force(s,n)=  (-0.0467993764966-0j)
actual force: n=  31 MOL[i].f[n]=  0.0268976735905
all forces: n= 

s=  0 force(s,n)=  (0.0268976735905-0j)
s=  1 force(s,n)=  (0.0249743699319-0j)
actual force: n=  32 MOL[i].f[n]=  0.0355346542276
all forces: n= 

s=  0 force(s,n)=  (0.0355346542276-0j)
s=  1 force(s,n)=  (0.0363099115536-0j)
actual force: n=  33 MOL[i].f[n]=  0.156370455576
all forces: n= 

s=  0 force(s,n)=  (0.156370455576-0j)
s=  1 force(s,n)=  (0.233674963874-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0052819577641
all forces: n= 

s=  0 force(s,n)=  (-0.0052819577641-0j)
s=  1 force(s,n)=  (-0.00332845852978-0j)
actual force: n=  35 MOL[i].f[n]=  -0.145050333488
all forces: n= 

s=  0 force(s,n)=  (-0.145050333488-0j)
s=  1 force(s,n)=  (-0.076829607398-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0176600110551
all forces: n= 

s=  0 force(s,n)=  (-0.0176600110551-0j)
s=  1 force(s,n)=  (-0.0252666328349-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0106932577442
all forces: n= 

s=  0 force(s,n)=  (-0.0106932577442-0j)
s=  1 force(s,n)=  (-0.0101301161315-0j)
actual force: n=  38 MOL[i].f[n]=  0.0231057808802
all forces: n= 

s=  0 force(s,n)=  (0.0231057808802-0j)
s=  1 force(s,n)=  (0.0205756630918-0j)
actual force: n=  39 MOL[i].f[n]=  0.080171093509
all forces: n= 

s=  0 force(s,n)=  (0.080171093509-0j)
s=  1 force(s,n)=  (-0.0424613053133-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0371179895209
all forces: n= 

s=  0 force(s,n)=  (-0.0371179895209-0j)
s=  1 force(s,n)=  (-0.047702732798-0j)
actual force: n=  41 MOL[i].f[n]=  0.0670937987551
all forces: n= 

s=  0 force(s,n)=  (0.0670937987551-0j)
s=  1 force(s,n)=  (0.00965689056856-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0476777373044
all forces: n= 

s=  0 force(s,n)=  (-0.0476777373044-0j)
s=  1 force(s,n)=  (-0.0284899794728-0j)
actual force: n=  43 MOL[i].f[n]=  0.068449261175
all forces: n= 

s=  0 force(s,n)=  (0.068449261175-0j)
s=  1 force(s,n)=  (0.0645402417429-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0561205933647
all forces: n= 

s=  0 force(s,n)=  (-0.0561205933647-0j)
s=  1 force(s,n)=  (-0.0522201438124-0j)
actual force: n=  45 MOL[i].f[n]=  -0.00333475209611
all forces: n= 

s=  0 force(s,n)=  (-0.00333475209611-0j)
s=  1 force(s,n)=  (0.0407026814489-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0174181532843
all forces: n= 

s=  0 force(s,n)=  (-0.0174181532843-0j)
s=  1 force(s,n)=  (0.00672225217438-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0547203996574
all forces: n= 

s=  0 force(s,n)=  (-0.0547203996574-0j)
s=  1 force(s,n)=  (-0.0755369383058-0j)
actual force: n=  48 MOL[i].f[n]=  -0.077839737393
all forces: n= 

s=  0 force(s,n)=  (-0.077839737393-0j)
s=  1 force(s,n)=  (-0.0949201533584-0j)
actual force: n=  49 MOL[i].f[n]=  0.0687849959017
all forces: n= 

s=  0 force(s,n)=  (0.0687849959017-0j)
s=  1 force(s,n)=  (0.0751668935273-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0460950641462
all forces: n= 

s=  0 force(s,n)=  (-0.0460950641462-0j)
s=  1 force(s,n)=  (-0.0474117815775-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0683386282507
all forces: n= 

s=  0 force(s,n)=  (-0.0683386282507-0j)
s=  1 force(s,n)=  (-0.0725901219331-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0434070056077
all forces: n= 

s=  0 force(s,n)=  (-0.0434070056077-0j)
s=  1 force(s,n)=  (-0.0476829433421-0j)
actual force: n=  53 MOL[i].f[n]=  0.0810273719706
all forces: n= 

s=  0 force(s,n)=  (0.0810273719706-0j)
s=  1 force(s,n)=  (0.101239357348-0j)
actual force: n=  54 MOL[i].f[n]=  0.043806853976
all forces: n= 

s=  0 force(s,n)=  (0.043806853976-0j)
s=  1 force(s,n)=  (0.0496180545196-0j)
actual force: n=  55 MOL[i].f[n]=  0.0201099393153
all forces: n= 

s=  0 force(s,n)=  (0.0201099393153-0j)
s=  1 force(s,n)=  (0.0127524015676-0j)
actual force: n=  56 MOL[i].f[n]=  0.0163242652599
all forces: n= 

s=  0 force(s,n)=  (0.0163242652599-0j)
s=  1 force(s,n)=  (0.00393331224204-0j)
actual force: n=  57 MOL[i].f[n]=  0.0433723997101
all forces: n= 

s=  0 force(s,n)=  (0.0433723997101-0j)
s=  1 force(s,n)=  (0.0442472836202-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0446854320475
all forces: n= 

s=  0 force(s,n)=  (-0.0446854320475-0j)
s=  1 force(s,n)=  (-0.0451757666493-0j)
actual force: n=  59 MOL[i].f[n]=  0.0513077347381
all forces: n= 

s=  0 force(s,n)=  (0.0513077347381-0j)
s=  1 force(s,n)=  (0.0500692808115-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0669747908064
all forces: n= 

s=  0 force(s,n)=  (-0.0669747908064-0j)
s=  1 force(s,n)=  (-0.0461120034564-0j)
actual force: n=  61 MOL[i].f[n]=  0.0619174090195
all forces: n= 

s=  0 force(s,n)=  (0.0619174090195-0j)
s=  1 force(s,n)=  (0.0541474130693-0j)
actual force: n=  62 MOL[i].f[n]=  0.00717577205037
all forces: n= 

s=  0 force(s,n)=  (0.00717577205037-0j)
s=  1 force(s,n)=  (0.00228835724626-0j)
actual force: n=  63 MOL[i].f[n]=  0.060491166933
all forces: n= 

s=  0 force(s,n)=  (0.060491166933-0j)
s=  1 force(s,n)=  (0.0608314450778-0j)
actual force: n=  64 MOL[i].f[n]=  0.00166164590076
all forces: n= 

s=  0 force(s,n)=  (0.00166164590076-0j)
s=  1 force(s,n)=  (0.00459116241446-0j)
actual force: n=  65 MOL[i].f[n]=  0.00368749812052
all forces: n= 

s=  0 force(s,n)=  (0.00368749812052-0j)
s=  1 force(s,n)=  (0.00437122969969-0j)
actual force: n=  66 MOL[i].f[n]=  0.0204975006835
all forces: n= 

s=  0 force(s,n)=  (0.0204975006835-0j)
s=  1 force(s,n)=  (0.0125135647915-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0619313996925
all forces: n= 

s=  0 force(s,n)=  (-0.0619313996925-0j)
s=  1 force(s,n)=  (-0.0593483525733-0j)
actual force: n=  68 MOL[i].f[n]=  0.000627575867032
all forces: n= 

s=  0 force(s,n)=  (0.000627575867032-0j)
s=  1 force(s,n)=  (0.000466620245224-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0695679764637
all forces: n= 

s=  0 force(s,n)=  (-0.0695679764637-0j)
s=  1 force(s,n)=  (-0.0689154167222-0j)
actual force: n=  70 MOL[i].f[n]=  0.00417826987533
all forces: n= 

s=  0 force(s,n)=  (0.00417826987533-0j)
s=  1 force(s,n)=  (0.0033239413132-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0242147767688
all forces: n= 

s=  0 force(s,n)=  (-0.0242147767688-0j)
s=  1 force(s,n)=  (-0.0249515655442-0j)
actual force: n=  72 MOL[i].f[n]=  0.0210494677437
all forces: n= 

s=  0 force(s,n)=  (0.0210494677437-0j)
s=  1 force(s,n)=  (0.0209973282413-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00974048516877
all forces: n= 

s=  0 force(s,n)=  (-0.00974048516877-0j)
s=  1 force(s,n)=  (-0.00966498172679-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00744754523101
all forces: n= 

s=  0 force(s,n)=  (-0.00744754523101-0j)
s=  1 force(s,n)=  (-0.00770313736178-0j)
actual force: n=  75 MOL[i].f[n]=  0.0537927605773
all forces: n= 

s=  0 force(s,n)=  (0.0537927605773-0j)
s=  1 force(s,n)=  (0.0539813671385-0j)
actual force: n=  76 MOL[i].f[n]=  0.013301542707
all forces: n= 

s=  0 force(s,n)=  (0.013301542707-0j)
s=  1 force(s,n)=  (0.0158355041802-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00533115480369
all forces: n= 

s=  0 force(s,n)=  (-0.00533115480369-0j)
s=  1 force(s,n)=  (-0.00508805051742-0j)
half  4.32562155121 -5.57458484596 0.0689126329673 -113.55327273
end  4.32562155121 -4.88545851628 0.0689126329673 0.204215645963
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.32562155121 -4.88545851628 0.0689126329673
n= 0 D(0,1,n)=  -2.77344848332
n= 1 D(0,1,n)=  -7.03349863568
n= 2 D(0,1,n)=  -3.77778549735
n= 3 D(0,1,n)=  -1.37094566016
n= 4 D(0,1,n)=  0.446674494888
n= 5 D(0,1,n)=  -2.628476412
n= 6 D(0,1,n)=  4.05322357069
n= 7 D(0,1,n)=  -0.131882168756
n= 8 D(0,1,n)=  0.836989510774
n= 9 D(0,1,n)=  2.66874408362
n= 10 D(0,1,n)=  2.42544623777
n= 11 D(0,1,n)=  7.5287874484
n= 12 D(0,1,n)=  -3.19230948033
n= 13 D(0,1,n)=  6.7630370751
n= 14 D(0,1,n)=  3.88492180069
n= 15 D(0,1,n)=  -5.96416981392
n= 16 D(0,1,n)=  0.526682862678
n= 17 D(0,1,n)=  -1.71388670283
n= 18 D(0,1,n)=  3.71694734675
n= 19 D(0,1,n)=  2.08611013945
n= 20 D(0,1,n)=  0.499249803943
n= 21 D(0,1,n)=  0.160889197709
n= 22 D(0,1,n)=  -0.836890396768
n= 23 D(0,1,n)=  -0.293218204215
n= 24 D(0,1,n)=  0.236534885998
n= 25 D(0,1,n)=  -0.941715647982
n= 26 D(0,1,n)=  -0.925885284783
n= 27 D(0,1,n)=  1.91356420392
n= 28 D(0,1,n)=  -1.93885145296
n= 29 D(0,1,n)=  -1.21838291945
n= 30 D(0,1,n)=  -0.258743846181
n= 31 D(0,1,n)=  0.804925169803
n= 32 D(0,1,n)=  0.52329135114
n= 33 D(0,1,n)=  -2.55843740998
n= 34 D(0,1,n)=  0.546484716397
n= 35 D(0,1,n)=  2.83029433322
n= 36 D(0,1,n)=  1.16414045176
n= 37 D(0,1,n)=  -4.22864495041
n= 38 D(0,1,n)=  -0.682746317523
n= 39 D(0,1,n)=  5.20294826004
n= 40 D(0,1,n)=  -0.0824931478984
n= 41 D(0,1,n)=  -5.13637157293
n= 42 D(0,1,n)=  0.458204352401
n= 43 D(0,1,n)=  0.163470346956
n= 44 D(0,1,n)=  0.0356625266365
n= 45 D(0,1,n)=  -0.646416671177
n= 46 D(0,1,n)=  -1.35282900571
n= 47 D(0,1,n)=  1.82430497338
n= 48 D(0,1,n)=  5.3856681652
n= 49 D(0,1,n)=  1.44866535043
n= 50 D(0,1,n)=  3.3613567613
n= 51 D(0,1,n)=  -3.24685877391
n= 52 D(0,1,n)=  0.965495018874
n= 53 D(0,1,n)=  -1.15824392392
n= 54 D(0,1,n)=  -2.78733771644
n= 55 D(0,1,n)=  -3.32970787063
n= 56 D(0,1,n)=  -4.69451939454
n= 57 D(0,1,n)=  -4.54193837238
n= 58 D(0,1,n)=  3.02516192657
n= 59 D(0,1,n)=  -3.99406653153
n= 60 D(0,1,n)=  -0.12148016762
n= 61 D(0,1,n)=  0.203492378273
n= 62 D(0,1,n)=  0.814399333242
n= 63 D(0,1,n)=  3.43673615375
n= 64 D(0,1,n)=  -1.9934949172
n= 65 D(0,1,n)=  1.25351292661
n= 66 D(0,1,n)=  -0.663997881694
n= 67 D(0,1,n)=  0.311623053128
n= 68 D(0,1,n)=  -0.247013315359
n= 69 D(0,1,n)=  0.198472928591
n= 70 D(0,1,n)=  2.19950942292
n= 71 D(0,1,n)=  3.06244912684
n= 72 D(0,1,n)=  0.0157574766797
n= 73 D(0,1,n)=  0.00884160148177
n= 74 D(0,1,n)=  0.0211193715369
n= 75 D(0,1,n)=  -0.485746799998
n= 76 D(0,1,n)=  -0.0556116007275
n= 77 D(0,1,n)=  -0.00574319127466
v=  [0.00019917005425353345, -0.00035473621113111923, 2.069146595005681e-05, -0.00019166282936444604, 0.000505966231098468, -0.0002757778270719984, -0.00049755737733966129, -0.00020103971698702257, 0.00010123133438074862, 0.0002185193001026345, -0.00022117505886141671, -0.00031676640855059988, 0.00018230738269038517, -0.001083682731398276, -0.00091353944867492696, -4.347563468376959e-05, 0.00073870674270986995, 0.00015349508863942381, -0.0019196169232849069, -4.7852734644150318e-05, 0.0018211632236010617, -0.001932990050184378, -0.00073557997208351664, -0.0018578909668724303, 0.0021674183015556068, -0.00055357434384987179, 0.0042462692482194741, -0.00019625065481485298, -0.00094312647371169202, 0.00079555230540785215, -0.0035589388546780928, 0.00072389012997318481, 0.0015267811873130302, 0.0004434167353890207, 0.00039902069583956325, 6.4923438998725801e-05, -0.00015106483270888518, 0.00010481432721463167, -0.00029115460787747867, 0.0003815430468176791, -0.00047004200357875372, 0.00021690242760237415, -0.00026180563621866818, 0.0034754325646146611, 0.0006486884087979584, 0.00052508729999511472, 0.00092533526699892048, -0.00024634107956788978, -0.0008077672863107862, 1.6538265230411079e-05, -0.00051794426212068139, 0.00089600671389718028, -0.00072616468074868849, 0.00043110841854541087, -0.00046082332489638358, 0.00096650282092371523, -2.0607067522469249e-05, -0.0013635301585112232, -0.0015995558423980273, -0.0016480801380887513, 0.00041853942639457996, 0.00020682124437412821, 0.0010280498760444024, -0.0016903809103638538, -0.00403750619703621, 0.0010807484203355896, -0.00058585012415924209, -0.00033039123863069623, -0.00042628313332441933, -0.00096087169233609489, -4.5136844689332663e-05, 0.00029290866866976011, 2.2091633273900339e-05, 4.1143099401336902e-05, 0.0009822733036373829, 0.00013980919712149769, -0.00067103542141887251, 0.00019614253465438092]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999767
Pold_max = 1.9999002
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9999002
den_err = 1.9993000
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999858
Pold_max = 1.9999767
den_err = 1.9999308
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999504
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999858
Pold_max = 1.9999858
den_err = 1.9999504
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999502
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999858
Pold_max = 1.9999858
den_err = 1.9999502
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999659
Pold_max = 1.9999998
den_err = 0.39999003
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9994490
Pold_max = 1.7319051
den_err = 0.31998394
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6434663
Pold_max = 1.5972570
den_err = 0.25588377
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5809156
Pold_max = 1.4597735
den_err = 0.16161760
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5646536
Pold_max = 1.3720201
den_err = 0.13847932
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5566854
Pold_max = 1.3317778
den_err = 0.11454587
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5524761
Pold_max = 1.3783529
den_err = 0.093575343
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5502893
Pold_max = 1.4140194
den_err = 0.075968930
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5492569
Pold_max = 1.4417108
den_err = 0.061469027
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5488965
Pold_max = 1.4634265
den_err = 0.049644124
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5489256
Pold_max = 1.4805925
den_err = 0.040052321
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5491742
Pold_max = 1.4942533
den_err = 0.032295868
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5495381
Pold_max = 1.5051878
den_err = 0.026035089
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5499539
Pold_max = 1.5139851
den_err = 0.020987186
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5503829
Pold_max = 1.5210957
den_err = 0.016919903
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5508022
Pold_max = 1.5268673
den_err = 0.013643977
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5511990
Pold_max = 1.5315704
den_err = 0.011005911
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5515666
Pold_max = 1.5354168
den_err = 0.0088815824
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5519023
Pold_max = 1.5385732
den_err = 0.0071708195
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5522059
Pold_max = 1.5411719
den_err = 0.0057928849
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5524786
Pold_max = 1.5433180
den_err = 0.0046827617
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5527222
Pold_max = 1.5450956
den_err = 0.0037881239
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5529392
Pold_max = 1.5465722
den_err = 0.0030668765
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5531321
Pold_max = 1.5478022
den_err = 0.0024851629
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5533033
Pold_max = 1.5488296
den_err = 0.0020157573
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5534552
Pold_max = 1.5496901
den_err = 0.0016517204
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5535900
Pold_max = 1.5504127
den_err = 0.0014571064
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5537097
Pold_max = 1.5510212
den_err = 0.0012876074
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5538160
Pold_max = 1.5515350
den_err = 0.0011397451
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5539107
Pold_max = 1.5519699
den_err = 0.0010105310
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5539950
Pold_max = 1.5523392
den_err = 0.00089740443
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5540703
Pold_max = 1.5526535
den_err = 0.00079817454
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5541377
Pold_max = 1.5529218
den_err = 0.00071096811
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5541981
Pold_max = 1.5531515
den_err = 0.00063418328
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5542523
Pold_max = 1.5533487
den_err = 0.00056644926
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5543012
Pold_max = 1.5535186
den_err = 0.00050659160
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5543454
Pold_max = 1.5536653
den_err = 0.00045360261
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5543853
Pold_max = 1.5537925
den_err = 0.00040661606
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5544215
Pold_max = 1.5539031
den_err = 0.00036488593
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5544544
Pold_max = 1.5539995
den_err = 0.00032776833
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5544845
Pold_max = 1.5540839
den_err = 0.00030530160
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5545119
Pold_max = 1.5541580
den_err = 0.00028429808
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5545370
Pold_max = 1.5542233
den_err = 0.00026467323
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5545600
Pold_max = 1.5542810
den_err = 0.00024634997
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5545812
Pold_max = 1.5543322
den_err = 0.00022925347
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5546007
Pold_max = 1.5543778
den_err = 0.00021331133
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5546187
Pold_max = 1.5544185
den_err = 0.00019845374
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5546353
Pold_max = 1.5544549
den_err = 0.00018461364
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5546508
Pold_max = 1.5544877
den_err = 0.00017172684
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5546650
Pold_max = 1.5545172
den_err = 0.00015973210
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5546783
Pold_max = 1.5545439
den_err = 0.00014857123
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5546907
Pold_max = 1.5545681
den_err = 0.00013818903
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5547022
Pold_max = 1.5545902
den_err = 0.00012853333
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5547129
Pold_max = 1.5546103
den_err = 0.00011955493
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5547229
Pold_max = 1.5546287
den_err = 0.00011120753
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5547322
Pold_max = 1.5546455
den_err = 0.00010344765
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5547410
Pold_max = 1.5546610
den_err = 9.6234508e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5547492
Pold_max = 1.5546752
den_err = 8.9529954e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5547568
Pold_max = 1.5546884
den_err = 8.3298306e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5547640
Pold_max = 1.5547005
den_err = 7.7506253e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5547707
Pold_max = 1.5547118
den_err = 7.2122726e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5547770
Pold_max = 1.5547222
den_err = 6.7118770e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5547829
Pold_max = 1.5547319
den_err = 6.2467428e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5547885
Pold_max = 1.5547409
den_err = 5.8143614e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5547937
Pold_max = 1.5547493
den_err = 5.4124002e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5547986
Pold_max = 1.5547572
den_err = 5.0386910e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5548032
Pold_max = 1.5547645
den_err = 4.6912193e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5548076
Pold_max = 1.5547713
den_err = 4.3681142e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5548116
Pold_max = 1.5547777
den_err = 4.0676385e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5548155
Pold_max = 1.5547837
den_err = 3.7881799e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5548191
Pold_max = 1.5547893
den_err = 3.5282415e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5548224
Pold_max = 1.5547945
den_err = 3.2864347e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5548256
Pold_max = 1.5547994
den_err = 3.0614706e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5548286
Pold_max = 1.5548040
den_err = 2.8521537e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5548314
Pold_max = 1.5548083
den_err = 2.6573744e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5548341
Pold_max = 1.5548124
den_err = 2.4761034e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5548366
Pold_max = 1.5548162
den_err = 2.3073857e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5548389
Pold_max = 1.5548198
den_err = 2.1503352e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5548412
Pold_max = 1.5548231
den_err = 2.0041294e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5548432
Pold_max = 1.5548263
den_err = 1.8680052e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5548452
Pold_max = 1.5548293
den_err = 1.7412544e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5548470
Pold_max = 1.5548321
den_err = 1.6232196e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5548488
Pold_max = 1.5548347
den_err = 1.5132904e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5548504
Pold_max = 1.5548372
den_err = 1.4109003e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5548519
Pold_max = 1.5548395
den_err = 1.3155232e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5548534
Pold_max = 1.5548417
den_err = 1.2266705e-05
Using constant lamb_min = 0.20000000
===============Iteration# 93 =====================
Pmax = 1.5548547
Pold_max = 1.5548437
den_err = 1.1438883e-05
Using constant lamb_min = 0.20000000
===============Iteration# 94 =====================
Pmax = 1.5548560
Pold_max = 1.5548456
den_err = 1.0667553e-05
Using constant lamb_min = 0.20000000
===============Iteration# 95 =====================
Pmax = 1.5548572
Pold_max = 1.5548475
den_err = 9.9487960e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8950000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.77198
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3080000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.11270
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3220000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.285
actual force: n=  0 MOL[i].f[n]=  -0.111627088031
all forces: n= 

s=  0 force(s,n)=  (-0.111627088031-0j)
s=  1 force(s,n)=  (-0.0726344615061-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0197789649385
all forces: n= 

s=  0 force(s,n)=  (-0.0197789649385-0j)
s=  1 force(s,n)=  (0.0231487299675-0j)
actual force: n=  2 MOL[i].f[n]=  0.0336603013027
all forces: n= 

s=  0 force(s,n)=  (0.0336603013027-0j)
s=  1 force(s,n)=  (0.0529084575238-0j)
actual force: n=  3 MOL[i].f[n]=  0.0540941284142
all forces: n= 

s=  0 force(s,n)=  (0.0540941284142-0j)
s=  1 force(s,n)=  (0.00668664290746-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0937880464547
all forces: n= 

s=  0 force(s,n)=  (-0.0937880464547-0j)
s=  1 force(s,n)=  (-0.0894906365122-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0252954354322
all forces: n= 

s=  0 force(s,n)=  (-0.0252954354322-0j)
s=  1 force(s,n)=  (-0.00615057886529-0j)
actual force: n=  6 MOL[i].f[n]=  -0.118313128792
all forces: n= 

s=  0 force(s,n)=  (-0.118313128792-0j)
s=  1 force(s,n)=  (-0.0988837365663-0j)
actual force: n=  7 MOL[i].f[n]=  0.0680682401384
all forces: n= 

s=  0 force(s,n)=  (0.0680682401384-0j)
s=  1 force(s,n)=  (0.1071930397-0j)
actual force: n=  8 MOL[i].f[n]=  0.0737751222492
all forces: n= 

s=  0 force(s,n)=  (0.0737751222492-0j)
s=  1 force(s,n)=  (0.105201799074-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0563636400225
all forces: n= 

s=  0 force(s,n)=  (-0.0563636400225-0j)
s=  1 force(s,n)=  (-0.0786337958033-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0101917172658
all forces: n= 

s=  0 force(s,n)=  (-0.0101917172658-0j)
s=  1 force(s,n)=  (-0.0750746399842-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0393486244101
all forces: n= 

s=  0 force(s,n)=  (-0.0393486244101-0j)
s=  1 force(s,n)=  (-0.0192348160039-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0193932884794
all forces: n= 

s=  0 force(s,n)=  (-0.0193932884794-0j)
s=  1 force(s,n)=  (0.0214424734738-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0720949233644
all forces: n= 

s=  0 force(s,n)=  (-0.0720949233644-0j)
s=  1 force(s,n)=  (-0.0506509531453-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0098882111015
all forces: n= 

s=  0 force(s,n)=  (-0.0098882111015-0j)
s=  1 force(s,n)=  (-0.0455389057322-0j)
actual force: n=  15 MOL[i].f[n]=  0.0757340167094
all forces: n= 

s=  0 force(s,n)=  (0.0757340167094-0j)
s=  1 force(s,n)=  (0.0445958940146-0j)
actual force: n=  16 MOL[i].f[n]=  0.0245697729373
all forces: n= 

s=  0 force(s,n)=  (0.0245697729373-0j)
s=  1 force(s,n)=  (-0.0256677543207-0j)
actual force: n=  17 MOL[i].f[n]=  0.00247731543686
all forces: n= 

s=  0 force(s,n)=  (0.00247731543686-0j)
s=  1 force(s,n)=  (-0.0377674424836-0j)
actual force: n=  18 MOL[i].f[n]=  0.0429097746369
all forces: n= 

s=  0 force(s,n)=  (0.0429097746369-0j)
s=  1 force(s,n)=  (0.0447526798242-0j)
actual force: n=  19 MOL[i].f[n]=  0.0473540052296
all forces: n= 

s=  0 force(s,n)=  (0.0473540052296-0j)
s=  1 force(s,n)=  (0.046293979204-0j)
actual force: n=  20 MOL[i].f[n]=  0.00365608943024
all forces: n= 

s=  0 force(s,n)=  (0.00365608943024-0j)
s=  1 force(s,n)=  (0.00575011373031-0j)
actual force: n=  21 MOL[i].f[n]=  -0.00375923893708
all forces: n= 

s=  0 force(s,n)=  (-0.00375923893708-0j)
s=  1 force(s,n)=  (-0.00270444305355-0j)
actual force: n=  22 MOL[i].f[n]=  0.0347373042278
all forces: n= 

s=  0 force(s,n)=  (0.0347373042278-0j)
s=  1 force(s,n)=  (0.03489380047-0j)
actual force: n=  23 MOL[i].f[n]=  0.0281016502443
all forces: n= 

s=  0 force(s,n)=  (0.0281016502443-0j)
s=  1 force(s,n)=  (0.029655493075-0j)
actual force: n=  24 MOL[i].f[n]=  0.0537156395404
all forces: n= 

s=  0 force(s,n)=  (0.0537156395404-0j)
s=  1 force(s,n)=  (0.0394946144992-0j)
actual force: n=  25 MOL[i].f[n]=  0.0197506162725
all forces: n= 

s=  0 force(s,n)=  (0.0197506162725-0j)
s=  1 force(s,n)=  (0.0264294418031-0j)
actual force: n=  26 MOL[i].f[n]=  0.0268913362904
all forces: n= 

s=  0 force(s,n)=  (0.0268913362904-0j)
s=  1 force(s,n)=  (0.0174332647417-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0229540625377
all forces: n= 

s=  0 force(s,n)=  (-0.0229540625377-0j)
s=  1 force(s,n)=  (-0.0214278863336-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0231392813818
all forces: n= 

s=  0 force(s,n)=  (-0.0231392813818-0j)
s=  1 force(s,n)=  (-0.0260353070954-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0166435042267
all forces: n= 

s=  0 force(s,n)=  (-0.0166435042267-0j)
s=  1 force(s,n)=  (-0.0166070742814-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0161800031084
all forces: n= 

s=  0 force(s,n)=  (-0.0161800031084-0j)
s=  1 force(s,n)=  (-0.0147555982303-0j)
actual force: n=  31 MOL[i].f[n]=  0.0172269795522
all forces: n= 

s=  0 force(s,n)=  (0.0172269795522-0j)
s=  1 force(s,n)=  (0.0158425994511-0j)
actual force: n=  32 MOL[i].f[n]=  0.00766375999526
all forces: n= 

s=  0 force(s,n)=  (0.00766375999526-0j)
s=  1 force(s,n)=  (0.00809719004467-0j)
actual force: n=  33 MOL[i].f[n]=  0.153757245327
all forces: n= 

s=  0 force(s,n)=  (0.153757245327-0j)
s=  1 force(s,n)=  (0.228886000456-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0124052160605
all forces: n= 

s=  0 force(s,n)=  (-0.0124052160605-0j)
s=  1 force(s,n)=  (-0.0112172936997-0j)
actual force: n=  35 MOL[i].f[n]=  -0.136577849196
all forces: n= 

s=  0 force(s,n)=  (-0.136577849196-0j)
s=  1 force(s,n)=  (-0.0701794481002-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0167375453692
all forces: n= 

s=  0 force(s,n)=  (-0.0167375453692-0j)
s=  1 force(s,n)=  (-0.0243150363142-0j)
actual force: n=  37 MOL[i].f[n]=  -0.00656375062647
all forces: n= 

s=  0 force(s,n)=  (-0.00656375062647-0j)
s=  1 force(s,n)=  (-0.0063986209192-0j)
actual force: n=  38 MOL[i].f[n]=  0.0239196876715
all forces: n= 

s=  0 force(s,n)=  (0.0239196876715-0j)
s=  1 force(s,n)=  (0.0213482979833-0j)
actual force: n=  39 MOL[i].f[n]=  0.0521521943348
all forces: n= 

s=  0 force(s,n)=  (0.0521521943348-0j)
s=  1 force(s,n)=  (-0.0671350316814-0j)
actual force: n=  40 MOL[i].f[n]=  0.000265790542728
all forces: n= 

s=  0 force(s,n)=  (0.000265790542728-0j)
s=  1 force(s,n)=  (-0.00791383368728-0j)
actual force: n=  41 MOL[i].f[n]=  0.0494529320762
all forces: n= 

s=  0 force(s,n)=  (0.0494529320762-0j)
s=  1 force(s,n)=  (-0.00361828265148-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0207408318319
all forces: n= 

s=  0 force(s,n)=  (-0.0207408318319-0j)
s=  1 force(s,n)=  (-0.00246284761197-0j)
actual force: n=  43 MOL[i].f[n]=  0.0318962011477
all forces: n= 

s=  0 force(s,n)=  (0.0318962011477-0j)
s=  1 force(s,n)=  (0.0286678274569-0j)
actual force: n=  44 MOL[i].f[n]=  -0.048883162431
all forces: n= 

s=  0 force(s,n)=  (-0.048883162431-0j)
s=  1 force(s,n)=  (-0.0452967810919-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0327093080443
all forces: n= 

s=  0 force(s,n)=  (-0.0327093080443-0j)
s=  1 force(s,n)=  (0.0145463684144-0j)
actual force: n=  46 MOL[i].f[n]=  -0.021047113997
all forces: n= 

s=  0 force(s,n)=  (-0.021047113997-0j)
s=  1 force(s,n)=  (0.00161115574305-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0363549479444
all forces: n= 

s=  0 force(s,n)=  (-0.0363549479444-0j)
s=  1 force(s,n)=  (-0.0586672862726-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0509238028897
all forces: n= 

s=  0 force(s,n)=  (-0.0509238028897-0j)
s=  1 force(s,n)=  (-0.07104030882-0j)
actual force: n=  49 MOL[i].f[n]=  0.0714656969274
all forces: n= 

s=  0 force(s,n)=  (0.0714656969274-0j)
s=  1 force(s,n)=  (0.0767687027518-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0417460296284
all forces: n= 

s=  0 force(s,n)=  (-0.0417460296284-0j)
s=  1 force(s,n)=  (-0.043751406837-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0995186522551
all forces: n= 

s=  0 force(s,n)=  (-0.0995186522551-0j)
s=  1 force(s,n)=  (-0.103920008862-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0354621459534
all forces: n= 

s=  0 force(s,n)=  (-0.0354621459534-0j)
s=  1 force(s,n)=  (-0.0400605002325-0j)
actual force: n=  53 MOL[i].f[n]=  0.0676904557566
all forces: n= 

s=  0 force(s,n)=  (0.0676904557566-0j)
s=  1 force(s,n)=  (0.0879962057322-0j)
actual force: n=  54 MOL[i].f[n]=  0.0417637853112
all forces: n= 

s=  0 force(s,n)=  (0.0417637853112-0j)
s=  1 force(s,n)=  (0.0472533177901-0j)
actual force: n=  55 MOL[i].f[n]=  0.0164525385989
all forces: n= 

s=  0 force(s,n)=  (0.0164525385989-0j)
s=  1 force(s,n)=  (0.00972260212689-0j)
actual force: n=  56 MOL[i].f[n]=  0.00623122682428
all forces: n= 

s=  0 force(s,n)=  (0.00623122682428-0j)
s=  1 force(s,n)=  (-0.00557745215101-0j)
actual force: n=  57 MOL[i].f[n]=  0.0472294326876
all forces: n= 

s=  0 force(s,n)=  (0.0472294326876-0j)
s=  1 force(s,n)=  (0.0480881281887-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0446085331422
all forces: n= 

s=  0 force(s,n)=  (-0.0446085331422-0j)
s=  1 force(s,n)=  (-0.0447614030862-0j)
actual force: n=  59 MOL[i].f[n]=  0.0596116586103
all forces: n= 

s=  0 force(s,n)=  (0.0596116586103-0j)
s=  1 force(s,n)=  (0.0580936811551-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0792366215443
all forces: n= 

s=  0 force(s,n)=  (-0.0792366215443-0j)
s=  1 force(s,n)=  (-0.0548747870515-0j)
actual force: n=  61 MOL[i].f[n]=  0.0639976409025
all forces: n= 

s=  0 force(s,n)=  (0.0639976409025-0j)
s=  1 force(s,n)=  (0.0558004921322-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0142310825261
all forces: n= 

s=  0 force(s,n)=  (-0.0142310825261-0j)
s=  1 force(s,n)=  (-0.0184778600236-0j)
actual force: n=  63 MOL[i].f[n]=  0.0728834949028
all forces: n= 

s=  0 force(s,n)=  (0.0728834949028-0j)
s=  1 force(s,n)=  (0.0733772217042-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0026992215064
all forces: n= 

s=  0 force(s,n)=  (-0.0026992215064-0j)
s=  1 force(s,n)=  (-8.22970766997e-05-0j)
actual force: n=  65 MOL[i].f[n]=  0.0072709089877
all forces: n= 

s=  0 force(s,n)=  (0.0072709089877-0j)
s=  1 force(s,n)=  (0.00793502799672-0j)
actual force: n=  66 MOL[i].f[n]=  0.0483274685266
all forces: n= 

s=  0 force(s,n)=  (0.0483274685266-0j)
s=  1 force(s,n)=  (0.0370448289408-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0607952391639
all forces: n= 

s=  0 force(s,n)=  (-0.0607952391639-0j)
s=  1 force(s,n)=  (-0.0573416232899-0j)
actual force: n=  68 MOL[i].f[n]=  0.0146691507989
all forces: n= 

s=  0 force(s,n)=  (0.0146691507989-0j)
s=  1 force(s,n)=  (0.0130721922667-0j)
actual force: n=  69 MOL[i].f[n]=  -0.065425742391
all forces: n= 

s=  0 force(s,n)=  (-0.065425742391-0j)
s=  1 force(s,n)=  (-0.0648215910731-0j)
actual force: n=  70 MOL[i].f[n]=  0.00354983096595
all forces: n= 

s=  0 force(s,n)=  (0.00354983096595-0j)
s=  1 force(s,n)=  (0.00263033177666-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0232731668745
all forces: n= 

s=  0 force(s,n)=  (-0.0232731668745-0j)
s=  1 force(s,n)=  (-0.0239148873484-0j)
actual force: n=  72 MOL[i].f[n]=  0.0204102484814
all forces: n= 

s=  0 force(s,n)=  (0.0204102484814-0j)
s=  1 force(s,n)=  (0.0203756304047-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0100437393039
all forces: n= 

s=  0 force(s,n)=  (-0.0100437393039-0j)
s=  1 force(s,n)=  (-0.00967225740246-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00774436152146
all forces: n= 

s=  0 force(s,n)=  (-0.00774436152146-0j)
s=  1 force(s,n)=  (-0.00784261438921-0j)
actual force: n=  75 MOL[i].f[n]=  0.0509055253619
all forces: n= 

s=  0 force(s,n)=  (0.0509055253619-0j)
s=  1 force(s,n)=  (0.0510657322894-0j)
actual force: n=  76 MOL[i].f[n]=  0.0132832757161
all forces: n= 

s=  0 force(s,n)=  (0.0132832757161-0j)
s=  1 force(s,n)=  (0.0153644178682-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00508522038185
all forces: n= 

s=  0 force(s,n)=  (-0.00508522038185-0j)
s=  1 force(s,n)=  (-0.0048668870922-0j)
half  4.32178829462 -4.19633218661 0.0540941284142 -113.565490968
end  4.32178829462 -3.65539090247 0.0540941284142 0.216078623758
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.32178829462 -3.65539090247 0.0540941284142
n= 0 D(0,1,n)=  1.13248363699
n= 1 D(0,1,n)=  11.8532805441
n= 2 D(0,1,n)=  10.6533358007
n= 3 D(0,1,n)=  3.77228003782
n= 4 D(0,1,n)=  1.11356757717
n= 5 D(0,1,n)=  1.8835334665
n= 6 D(0,1,n)=  -7.98171055018
n= 7 D(0,1,n)=  -3.05319360669
n= 8 D(0,1,n)=  4.18529023873
n= 9 D(0,1,n)=  7.82495115216
n= 10 D(0,1,n)=  11.0307568876
n= 11 D(0,1,n)=  5.92026063212
n= 12 D(0,1,n)=  0.826126008266
n= 13 D(0,1,n)=  7.10093845483
n= 14 D(0,1,n)=  9.64392014267
n= 15 D(0,1,n)=  -8.41256793198
n= 16 D(0,1,n)=  -15.223935248
n= 17 D(0,1,n)=  -22.456638445
n= 18 D(0,1,n)=  -6.76580739792
n= 19 D(0,1,n)=  -3.58130467405
n= 20 D(0,1,n)=  0.171436179868
n= 21 D(0,1,n)=  1.00853422047
n= 22 D(0,1,n)=  2.98272517313
n= 23 D(0,1,n)=  0.868923426457
n= 24 D(0,1,n)=  0.782601779516
n= 25 D(0,1,n)=  -2.56538625688
n= 26 D(0,1,n)=  -2.42081800379
n= 27 D(0,1,n)=  3.22705450442
n= 28 D(0,1,n)=  -2.19238329508
n= 29 D(0,1,n)=  -0.798615733936
n= 30 D(0,1,n)=  -0.207228925542
n= 31 D(0,1,n)=  -1.98007072484
n= 32 D(0,1,n)=  -0.990925576816
n= 33 D(0,1,n)=  -1.43233889723
n= 34 D(0,1,n)=  -12.9971027059
n= 35 D(0,1,n)=  -2.7492447868
n= 36 D(0,1,n)=  4.17949919185
n= 37 D(0,1,n)=  6.6601323421
n= 38 D(0,1,n)=  -0.90887143072
n= 39 D(0,1,n)=  6.97826179179
n= 40 D(0,1,n)=  -0.179836747233
n= 41 D(0,1,n)=  0.213587126454
n= 42 D(0,1,n)=  0.190206578781
n= 43 D(0,1,n)=  1.72531403099
n= 44 D(0,1,n)=  -0.249893021833
n= 45 D(0,1,n)=  -10.9030823371
n= 46 D(0,1,n)=  -2.14020553904
n= 47 D(0,1,n)=  -6.54644570525
n= 48 D(0,1,n)=  14.0300734378
n= 49 D(0,1,n)=  -2.84291223162
n= 50 D(0,1,n)=  10.2325927896
n= 51 D(0,1,n)=  5.57820008835
n= 52 D(0,1,n)=  -1.10454748607
n= 53 D(0,1,n)=  6.34178032034
n= 54 D(0,1,n)=  -7.10598492194
n= 55 D(0,1,n)=  -4.13989900873
n= 56 D(0,1,n)=  -7.6531444078
n= 57 D(0,1,n)=  -1.49289938012
n= 58 D(0,1,n)=  3.43845903369
n= 59 D(0,1,n)=  -6.19476258818
n= 60 D(0,1,n)=  -1.36007256225
n= 61 D(0,1,n)=  1.15119209731
n= 62 D(0,1,n)=  -2.32959714422
n= 63 D(0,1,n)=  -4.77431132174
n= 64 D(0,1,n)=  0.762641112763
n= 65 D(0,1,n)=  -7.04437457516
n= 66 D(0,1,n)=  0.61731725692
n= 67 D(0,1,n)=  -1.31083908277
n= 68 D(0,1,n)=  3.05275005575
n= 69 D(0,1,n)=  0.0710347575376
n= 70 D(0,1,n)=  5.2177872853
n= 71 D(0,1,n)=  6.822972847
n= 72 D(0,1,n)=  -0.026354993151
n= 73 D(0,1,n)=  0.030647042373
n= 74 D(0,1,n)=  -0.00461346856665
n= 75 D(0,1,n)=  0.243734776465
n= 76 D(0,1,n)=  0.244175025577
n= 77 D(0,1,n)=  0.357561861855
v=  [9.7201179653548311e-05, -0.00037280385789228347, 5.1439406284815693e-05, -0.00014224904016563631, 0.00042029292619935826, -0.00029888464754923002, -0.00060563380221193778, -0.00013886088597639138, 0.00016862327590586466, 0.00016703236227413718, -0.00023048496704020186, -0.00035271050616094888, 0.00016459204283953576, -0.0011495398484250125, -0.00092257211068921493, 2.5705713580201972e-05, 0.00076115068655696822, 0.00015575806146779942, -0.0014525412911545305, 0.00046759863077755351, 0.0018609599901002237, -0.0019739096056406087, -0.00035746220129518697, -0.0015520027126734292, 0.0027521164619622135, -0.00033858762675587008, 0.0045389831578809521, -0.00044610708870423439, -0.0011949990265257002, 0.00061438670098915428, -0.0037350592198789633, 0.00091140690050279659, 0.0016102017033743886, 0.0005638564530118643, 0.00038930355557598579, -4.2059471339968783e-05, -0.00033325408095757425, 3.3367483250802751e-05, -3.0787282855217271e-05, 0.00042239442618356693, -0.00046983380696437679, 0.00025563944557002179, -0.00048757091279726865, 0.0038226247472749968, 0.00011659206976519958, 0.00049520807095638803, 0.0009061091941370427, -0.00027955051997710786, -0.00085428505330255007, 8.1820597831783358e-05, -0.00055607833634314127, 0.00080509862741816774, -0.00075855856629692493, 0.00049294215188367416, -0.0004226730312506552, 0.00098153185083774, -1.4914979716051609e-05, -0.00084943477314924801, -0.0020851225691431103, -0.00099920343427498223, 0.00034615852612690881, 0.0002652816730654201, 0.001015050097091869, -0.00089703942251639901, -0.0040668873951904931, 0.0011598927281379818, -0.00054170405115106185, -0.00038592634420326727, -0.00041288318869911559, -0.0016730350687105492, -6.49670834719946e-06, 3.9578763734087894e-05, 0.00024425848900879078, -6.818364314170601e-05, 0.00089797543482560713, 0.00069391908556849314, -0.00052644611853003005, 0.0001407895866494888]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999765
Pold_max = 1.9998866
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999998
Pold_max = 1.9998866
den_err = 1.9992320
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999857
Pold_max = 1.9999765
den_err = 1.9999302
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999499
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999857
Pold_max = 1.9999857
den_err = 1.9999499
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999498
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999857
Pold_max = 1.9999857
den_err = 1.9999498
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999676
Pold_max = 1.9999998
den_err = 0.39998994
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9994557
Pold_max = 1.7371128
den_err = 0.31998387
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6393251
Pold_max = 1.6027256
den_err = 0.25588406
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5765622
Pold_max = 1.4640471
den_err = 0.16177361
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5600641
Pold_max = 1.3762958
den_err = 0.13848900
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5518788
Pold_max = 1.3301766
den_err = 0.11451460
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5474747
Pold_max = 1.3761541
den_err = 0.093536144
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5451206
Pold_max = 1.4112990
den_err = 0.075931114
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5439477
Pold_max = 1.4385342
den_err = 0.061434805
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5434706
Pold_max = 1.4598514
den_err = 0.049613650
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5434029
Pold_max = 1.4766707
den_err = 0.040025227
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5435707
Pold_max = 1.4900307
den_err = 0.032271719
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5438670
Pold_max = 1.5007051
den_err = 0.026013493
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5442255
Pold_max = 1.5092782
den_err = 0.020967812
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5446057
Pold_max = 1.5161960
den_err = 0.016902475
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5449829
Pold_max = 1.5218019
den_err = 0.013628263
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5453430
Pold_max = 1.5263627
den_err = 0.010991711
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5456785
Pold_max = 1.5300867
den_err = 0.0088687247
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5459857
Pold_max = 1.5331380
den_err = 0.0071591542
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5462639
Pold_max = 1.5356461
den_err = 0.0057822808
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5465137
Pold_max = 1.5377140
den_err = 0.0046731034
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5467367
Pold_max = 1.5394240
den_err = 0.0037793098
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5469350
Pold_max = 1.5408419
den_err = 0.0030588167
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5471107
Pold_max = 1.5420209
den_err = 0.0024777783
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5472662
Pold_max = 1.5430037
den_err = 0.0020089777
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5474036
Pold_max = 1.5438251
den_err = 0.0016885511
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5475250
Pold_max = 1.5445133
den_err = 0.0014903414
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5476323
Pold_max = 1.5450914
den_err = 0.0013176307
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5477272
Pold_max = 1.5455781
den_err = 0.0011668972
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5478112
Pold_max = 1.5459889
den_err = 0.0010351132
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5478857
Pold_max = 1.5463366
den_err = 0.00091968295
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5479518
Pold_max = 1.5466315
den_err = 0.00081838496
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5480106
Pold_max = 1.5468823
den_err = 0.00072931891
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5480630
Pold_max = 1.5470962
den_err = 0.00065085922
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5481098
Pold_max = 1.5472791
den_err = 0.00058161435
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5481517
Pold_max = 1.5474359
den_err = 0.00052039174
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5481893
Pold_max = 1.5475707
den_err = 0.00046616781
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5482232
Pold_max = 1.5476869
den_err = 0.00041806247
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5482537
Pold_max = 1.5477874
den_err = 0.00037531753
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5482813
Pold_max = 1.5478745
den_err = 0.00033727841
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5483064
Pold_max = 1.5479504
den_err = 0.00030337870
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5483291
Pold_max = 1.5480165
den_err = 0.00027312726
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5483499
Pold_max = 1.5480745
den_err = 0.00024609715
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5483688
Pold_max = 1.5481254
den_err = 0.00022620978
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5483861
Pold_max = 1.5481703
den_err = 0.00020970904
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5484021
Pold_max = 1.5482100
den_err = 0.00019440005
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5484167
Pold_max = 1.5482452
den_err = 0.00018020041
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5484302
Pold_max = 1.5482766
den_err = 0.00016703290
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5484426
Pold_max = 1.5483046
den_err = 0.00015482519
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5484542
Pold_max = 1.5483297
den_err = 0.00014350954
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5484648
Pold_max = 1.5483523
den_err = 0.00013302256
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5484747
Pold_max = 1.5483727
den_err = 0.00012330499
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5484840
Pold_max = 1.5483911
den_err = 0.00011430145
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5484925
Pold_max = 1.5484078
den_err = 0.00010596028
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5485005
Pold_max = 1.5484231
den_err = 9.8233310e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5485079
Pold_max = 1.5484370
den_err = 9.1075673e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5485149
Pold_max = 1.5484497
den_err = 8.4445618e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5485214
Pold_max = 1.5484613
den_err = 7.8304322e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5485275
Pold_max = 1.5484720
den_err = 7.2615719e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5485332
Pold_max = 1.5484819
den_err = 6.7346320e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5485385
Pold_max = 1.5484910
den_err = 6.2465055e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5485435
Pold_max = 1.5484995
den_err = 5.7943111e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5485482
Pold_max = 1.5485073
den_err = 5.3753782e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5485526
Pold_max = 1.5485145
den_err = 4.9872328e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5485567
Pold_max = 1.5485213
den_err = 4.6275836e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5485606
Pold_max = 1.5485275
den_err = 4.2943095e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5485643
Pold_max = 1.5485334
den_err = 3.9854472e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5485677
Pold_max = 1.5485388
den_err = 3.6991801e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5485709
Pold_max = 1.5485439
den_err = 3.4338278e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5485739
Pold_max = 1.5485487
den_err = 3.1878355e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5485768
Pold_max = 1.5485531
den_err = 2.9597655e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5485794
Pold_max = 1.5485573
den_err = 2.7482882e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5485820
Pold_max = 1.5485612
den_err = 2.5521737e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5485843
Pold_max = 1.5485648
den_err = 2.3702851e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5485866
Pold_max = 1.5485683
den_err = 2.2015706e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5485887
Pold_max = 1.5485715
den_err = 2.0450577e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5485906
Pold_max = 1.5485745
den_err = 1.8998471e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5485925
Pold_max = 1.5485773
den_err = 1.7651070e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5485942
Pold_max = 1.5485800
den_err = 1.6400680e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5485959
Pold_max = 1.5485825
den_err = 1.5240183e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5485974
Pold_max = 1.5485848
den_err = 1.4162997e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5485989
Pold_max = 1.5485870
den_err = 1.3163028e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5486002
Pold_max = 1.5485891
den_err = 1.2234641e-05
Using constant lamb_min = 0.20000000
===============Iteration# 90 =====================
Pmax = 1.5486015
Pold_max = 1.5485911
den_err = 1.1372619e-05
Using constant lamb_min = 0.20000000
===============Iteration# 91 =====================
Pmax = 1.5486027
Pold_max = 1.5485929
den_err = 1.0572133e-05
Using constant lamb_min = 0.20000000
===============Iteration# 92 =====================
Pmax = 1.5486039
Pold_max = 1.5485946
den_err = 9.8287150e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Ground state calculations, time = 6.8790000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7290000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.68660
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Excited states energies and forces, time = 3.3700000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.00303
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 3.3690000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.347
actual force: n=  0 MOL[i].f[n]=  -0.124957699866
all forces: n= 

s=  0 force(s,n)=  (-0.124957699866-0j)
s=  1 force(s,n)=  (-0.106430716843-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0115560542367
all forces: n= 

s=  0 force(s,n)=  (-0.0115560542367-0j)
s=  1 force(s,n)=  (-0.0285621402053-0j)
actual force: n=  2 MOL[i].f[n]=  0.04790436975
all forces: n= 

s=  0 force(s,n)=  (0.04790436975-0j)
s=  1 force(s,n)=  (0.0243469828455-0j)
actual force: n=  3 MOL[i].f[n]=  0.0381653711771
all forces: n= 

s=  0 force(s,n)=  (0.0381653711771-0j)
s=  1 force(s,n)=  (0.0295219472846-0j)
actual force: n=  4 MOL[i].f[n]=  -0.12767832557
all forces: n= 

s=  0 force(s,n)=  (-0.12767832557-0j)
s=  1 force(s,n)=  (-0.0858659016504-0j)
actual force: n=  5 MOL[i].f[n]=  -0.035970496413
all forces: n= 

s=  0 force(s,n)=  (-0.035970496413-0j)
s=  1 force(s,n)=  (-0.0256756237412-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0960891848588
all forces: n= 

s=  0 force(s,n)=  (-0.0960891848588-0j)
s=  1 force(s,n)=  (-0.123078851835-0j)
actual force: n=  7 MOL[i].f[n]=  0.076334187973
all forces: n= 

s=  0 force(s,n)=  (0.076334187973-0j)
s=  1 force(s,n)=  (0.0277559879416-0j)
actual force: n=  8 MOL[i].f[n]=  0.0574947222031
all forces: n= 

s=  0 force(s,n)=  (0.0574947222031-0j)
s=  1 force(s,n)=  (0.0637394413089-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0235593768413
all forces: n= 

s=  0 force(s,n)=  (-0.0235593768413-0j)
s=  1 force(s,n)=  (-0.0316494468487-0j)
actual force: n=  10 MOL[i].f[n]=  0.00889980952116
all forces: n= 

s=  0 force(s,n)=  (0.00889980952116-0j)
s=  1 force(s,n)=  (0.0157576475487-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0326341792728
all forces: n= 

s=  0 force(s,n)=  (-0.0326341792728-0j)
s=  1 force(s,n)=  (-0.0103387119514-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0163877408002
all forces: n= 

s=  0 force(s,n)=  (-0.0163877408002-0j)
s=  1 force(s,n)=  (-0.0364163741361-0j)
actual force: n=  13 MOL[i].f[n]=  -0.046708833894
all forces: n= 

s=  0 force(s,n)=  (-0.046708833894-0j)
s=  1 force(s,n)=  (-0.0632651842509-0j)
actual force: n=  14 MOL[i].f[n]=  0.0115464303273
all forces: n= 

s=  0 force(s,n)=  (0.0115464303273-0j)
s=  1 force(s,n)=  (-0.00438770164117-0j)
actual force: n=  15 MOL[i].f[n]=  0.0218152282007
all forces: n= 

s=  0 force(s,n)=  (0.0218152282007-0j)
s=  1 force(s,n)=  (0.0487331980971-0j)
actual force: n=  16 MOL[i].f[n]=  0.00859755053107
all forces: n= 

s=  0 force(s,n)=  (0.00859755053107-0j)
s=  1 force(s,n)=  (0.0394790506711-0j)
actual force: n=  17 MOL[i].f[n]=  0.0235868160951
all forces: n= 

s=  0 force(s,n)=  (0.0235868160951-0j)
s=  1 force(s,n)=  (0.0260783410281-0j)
actual force: n=  18 MOL[i].f[n]=  0.0581008757004
all forces: n= 

s=  0 force(s,n)=  (0.0581008757004-0j)
s=  1 force(s,n)=  (0.0591837619491-0j)
actual force: n=  19 MOL[i].f[n]=  0.0562113333369
all forces: n= 

s=  0 force(s,n)=  (0.0562113333369-0j)
s=  1 force(s,n)=  (0.0554951017838-0j)
actual force: n=  20 MOL[i].f[n]=  0.00128416896711
all forces: n= 

s=  0 force(s,n)=  (0.00128416896711-0j)
s=  1 force(s,n)=  (0.00251313488541-0j)
actual force: n=  21 MOL[i].f[n]=  -0.000771455796845
all forces: n= 

s=  0 force(s,n)=  (-0.000771455796845-0j)
s=  1 force(s,n)=  (0.000638644950137-0j)
actual force: n=  22 MOL[i].f[n]=  0.055644257059
all forces: n= 

s=  0 force(s,n)=  (0.055644257059-0j)
s=  1 force(s,n)=  (0.0549344865714-0j)
actual force: n=  23 MOL[i].f[n]=  0.0433190060979
all forces: n= 

s=  0 force(s,n)=  (0.0433190060979-0j)
s=  1 force(s,n)=  (0.0454037406629-0j)
actual force: n=  24 MOL[i].f[n]=  0.0272166848535
all forces: n= 

s=  0 force(s,n)=  (0.0272166848535-0j)
s=  1 force(s,n)=  (0.0270499281933-0j)
actual force: n=  25 MOL[i].f[n]=  0.00208790086565
all forces: n= 

s=  0 force(s,n)=  (0.00208790086565-0j)
s=  1 force(s,n)=  (0.00241535766453-0j)
actual force: n=  26 MOL[i].f[n]=  0.018029061384
all forces: n= 

s=  0 force(s,n)=  (0.018029061384-0j)
s=  1 force(s,n)=  (0.0178346348025-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0204663864507
all forces: n= 

s=  0 force(s,n)=  (-0.0204663864507-0j)
s=  1 force(s,n)=  (-0.0189034332429-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0324416119865
all forces: n= 

s=  0 force(s,n)=  (-0.0324416119865-0j)
s=  1 force(s,n)=  (-0.0349875224283-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0271511657614
all forces: n= 

s=  0 force(s,n)=  (-0.0271511657614-0j)
s=  1 force(s,n)=  (-0.0264780737374-0j)
actual force: n=  30 MOL[i].f[n]=  0.0236428098053
all forces: n= 

s=  0 force(s,n)=  (0.0236428098053-0j)
s=  1 force(s,n)=  (0.0254192485768-0j)
actual force: n=  31 MOL[i].f[n]=  0.00372313523786
all forces: n= 

s=  0 force(s,n)=  (0.00372313523786-0j)
s=  1 force(s,n)=  (0.00232242403884-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0283969437201
all forces: n= 

s=  0 force(s,n)=  (-0.0283969437201-0j)
s=  1 force(s,n)=  (-0.027618070521-0j)
actual force: n=  33 MOL[i].f[n]=  0.148937618978
all forces: n= 

s=  0 force(s,n)=  (0.148937618978-0j)
s=  1 force(s,n)=  (0.222549488495-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0206728944602
all forces: n= 

s=  0 force(s,n)=  (-0.0206728944602-0j)
s=  1 force(s,n)=  (-0.0219067000489-0j)
actual force: n=  35 MOL[i].f[n]=  -0.1233451855
all forces: n= 

s=  0 force(s,n)=  (-0.1233451855-0j)
s=  1 force(s,n)=  (-0.0621776187689-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0158260131257
all forces: n= 

s=  0 force(s,n)=  (-0.0158260131257-0j)
s=  1 force(s,n)=  (-0.0236401638536-0j)
actual force: n=  37 MOL[i].f[n]=  -0.000673230505076
all forces: n= 

s=  0 force(s,n)=  (-0.000673230505076-0j)
s=  1 force(s,n)=  (-0.000233372527394-0j)
actual force: n=  38 MOL[i].f[n]=  0.0242074944531
all forces: n= 

s=  0 force(s,n)=  (0.0242074944531-0j)
s=  1 force(s,n)=  (0.0239144310655-0j)
actual force: n=  39 MOL[i].f[n]=  0.0109304317564
all forces: n= 

s=  0 force(s,n)=  (0.0109304317564-0j)
s=  1 force(s,n)=  (-0.106847044508-0j)
actual force: n=  40 MOL[i].f[n]=  0.050939364213
all forces: n= 

s=  0 force(s,n)=  (0.050939364213-0j)
s=  1 force(s,n)=  (0.0466007266897-0j)
actual force: n=  41 MOL[i].f[n]=  0.0241907084903
all forces: n= 

s=  0 force(s,n)=  (0.0241907084903-0j)
s=  1 force(s,n)=  (-0.0200678334261-0j)
actual force: n=  42 MOL[i].f[n]=  0.0188010443036
all forces: n= 

s=  0 force(s,n)=  (0.0188010443036-0j)
s=  1 force(s,n)=  (0.0381348692777-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0182150359621
all forces: n= 

s=  0 force(s,n)=  (-0.0182150359621-0j)
s=  1 force(s,n)=  (-0.0238725781299-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0356973047436
all forces: n= 

s=  0 force(s,n)=  (-0.0356973047436-0j)
s=  1 force(s,n)=  (-0.0326257491859-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0600991749129
all forces: n= 

s=  0 force(s,n)=  (-0.0600991749129-0j)
s=  1 force(s,n)=  (0.0115641485603-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0256080880791
all forces: n= 

s=  0 force(s,n)=  (-0.0256080880791-0j)
s=  1 force(s,n)=  (0.00500211001307-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0157252816608
all forces: n= 

s=  0 force(s,n)=  (-0.0157252816608-0j)
s=  1 force(s,n)=  (-0.0278380219634-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0213712282315
all forces: n= 

s=  0 force(s,n)=  (-0.0213712282315-0j)
s=  1 force(s,n)=  (-0.0579131654592-0j)
actual force: n=  49 MOL[i].f[n]=  0.0709649935403
all forces: n= 

s=  0 force(s,n)=  (0.0709649935403-0j)
s=  1 force(s,n)=  (0.064198473859-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0301504625279
all forces: n= 

s=  0 force(s,n)=  (-0.0301504625279-0j)
s=  1 force(s,n)=  (-0.0461481250495-0j)
actual force: n=  51 MOL[i].f[n]=  -0.116773134477
all forces: n= 

s=  0 force(s,n)=  (-0.116773134477-0j)
s=  1 force(s,n)=  (-0.118124754371-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0313017204533
all forces: n= 

s=  0 force(s,n)=  (-0.0313017204533-0j)
s=  1 force(s,n)=  (-0.0334097949903-0j)
actual force: n=  53 MOL[i].f[n]=  0.0573483547189
all forces: n= 

s=  0 force(s,n)=  (0.0573483547189-0j)
s=  1 force(s,n)=  (0.0678961442864-0j)
actual force: n=  54 MOL[i].f[n]=  0.0270871840657
all forces: n= 

s=  0 force(s,n)=  (0.0270871840657-0j)
s=  1 force(s,n)=  (0.029860337992-0j)
actual force: n=  55 MOL[i].f[n]=  0.0144784756531
all forces: n= 

s=  0 force(s,n)=  (0.0144784756531-0j)
s=  1 force(s,n)=  (0.00736048879409-0j)
actual force: n=  56 MOL[i].f[n]=  -0.00630113141796
all forces: n= 

s=  0 force(s,n)=  (-0.00630113141796-0j)
s=  1 force(s,n)=  (-0.00760256636074-0j)
actual force: n=  57 MOL[i].f[n]=  0.0468851584934
all forces: n= 

s=  0 force(s,n)=  (0.0468851584934-0j)
s=  1 force(s,n)=  (0.0472293925773-0j)
actual force: n=  58 MOL[i].f[n]=  -0.041114862395
all forces: n= 

s=  0 force(s,n)=  (-0.041114862395-0j)
s=  1 force(s,n)=  (-0.0348445838869-0j)
actual force: n=  59 MOL[i].f[n]=  0.0591817442083
all forces: n= 

s=  0 force(s,n)=  (0.0591817442083-0j)
s=  1 force(s,n)=  (0.0555076980294-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0877874297202
all forces: n= 

s=  0 force(s,n)=  (-0.0877874297202-0j)
s=  1 force(s,n)=  (-0.0412752027143-0j)
actual force: n=  61 MOL[i].f[n]=  0.0643088052118
all forces: n= 

s=  0 force(s,n)=  (0.0643088052118-0j)
s=  1 force(s,n)=  (0.0429080914607-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0346251099083
all forces: n= 

s=  0 force(s,n)=  (-0.0346251099083-0j)
s=  1 force(s,n)=  (-0.0277400190861-0j)
actual force: n=  63 MOL[i].f[n]=  0.0714674884485
all forces: n= 

s=  0 force(s,n)=  (0.0714674884485-0j)
s=  1 force(s,n)=  (0.0725777172009-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00186830595996
all forces: n= 

s=  0 force(s,n)=  (-0.00186830595996-0j)
s=  1 force(s,n)=  (-3.30471917775e-05-0j)
actual force: n=  65 MOL[i].f[n]=  0.00505271187148
all forces: n= 

s=  0 force(s,n)=  (0.00505271187148-0j)
s=  1 force(s,n)=  (0.00552898644635-0j)
actual force: n=  66 MOL[i].f[n]=  0.0769612901992
all forces: n= 

s=  0 force(s,n)=  (0.0769612901992-0j)
s=  1 force(s,n)=  (0.0380423330488-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0578021292791
all forces: n= 

s=  0 force(s,n)=  (-0.0578021292791-0j)
s=  1 force(s,n)=  (-0.0424044423542-0j)
actual force: n=  68 MOL[i].f[n]=  0.0249076601065
all forces: n= 

s=  0 force(s,n)=  (0.0249076601065-0j)
s=  1 force(s,n)=  (0.0126980300787-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0482209768023
all forces: n= 

s=  0 force(s,n)=  (-0.0482209768023-0j)
s=  1 force(s,n)=  (-0.0483208535481-0j)
actual force: n=  70 MOL[i].f[n]=  0.0011751344022
all forces: n= 

s=  0 force(s,n)=  (0.0011751344022-0j)
s=  1 force(s,n)=  (-0.000148079340648-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0188163928106
all forces: n= 

s=  0 force(s,n)=  (-0.0188163928106-0j)
s=  1 force(s,n)=  (-0.019554924558-0j)
actual force: n=  72 MOL[i].f[n]=  0.0193979431032
all forces: n= 

s=  0 force(s,n)=  (0.0193979431032-0j)
s=  1 force(s,n)=  (0.0196848428457-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0101741223412
all forces: n= 

s=  0 force(s,n)=  (-0.0101741223412-0j)
s=  1 force(s,n)=  (-0.00674494863133-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00769302271809
all forces: n= 

s=  0 force(s,n)=  (-0.00769302271809-0j)
s=  1 force(s,n)=  (-0.00602634933018-0j)
actual force: n=  75 MOL[i].f[n]=  0.0429006727986
all forces: n= 

s=  0 force(s,n)=  (0.0429006727986-0j)
s=  1 force(s,n)=  (0.0424101483114-0j)
actual force: n=  76 MOL[i].f[n]=  0.0124502675774
all forces: n= 

s=  0 force(s,n)=  (0.0124502675774-0j)
s=  1 force(s,n)=  (0.0120483485998-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00154657221875
all forces: n= 

s=  0 force(s,n)=  (-0.00154657221875-0j)
s=  1 force(s,n)=  (-0.00118217611864-0j)
half  4.31894331382 -3.11444961833 0.0381653711771 -113.573181228
end  4.31894331382 -2.73279590656 0.0381653711771 0.22255149495
Hopping probability matrix = 

     0.70585485     0.29414515
     0.14690155     0.85309845
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.31894331382 -2.73279590656 0.0381653711771
n= 0 D(0,1,n)=  18.7588471741
n= 1 D(0,1,n)=  16.499890051
n= 2 D(0,1,n)=  -14.5490792938
n= 3 D(0,1,n)=  32.0732876304
n= 4 D(0,1,n)=  -12.4402132341
n= 5 D(0,1,n)=  -27.3592203627
n= 6 D(0,1,n)=  -13.487317831
n= 7 D(0,1,n)=  -9.64635079991
n= 8 D(0,1,n)=  0.807526467827
n= 9 D(0,1,n)=  -41.2139374255
n= 10 D(0,1,n)=  37.109795947
n= 11 D(0,1,n)=  5.97927716188
n= 12 D(0,1,n)=  66.9648513473
n= 13 D(0,1,n)=  7.63195883904
n= 14 D(0,1,n)=  -31.1815674935
n= 15 D(0,1,n)=  -50.2354017249
n= 16 D(0,1,n)=  -59.1703259359
n= 17 D(0,1,n)=  61.6328141731
n= 18 D(0,1,n)=  -19.5793902081
n= 19 D(0,1,n)=  -11.9842768159
n= 20 D(0,1,n)=  12.7329264506
n= 21 D(0,1,n)=  -1.58092294032
n= 22 D(0,1,n)=  12.1304162297
n= 23 D(0,1,n)=  4.73410698157
n= 24 D(0,1,n)=  9.31553864403
n= 25 D(0,1,n)=  -9.61850949072
n= 26 D(0,1,n)=  -8.94151944852
n= 27 D(0,1,n)=  -0.570022890748
n= 28 D(0,1,n)=  15.8697897947
n= 29 D(0,1,n)=  -2.28870870254
n= 30 D(0,1,n)=  6.06001086827
n= 31 D(0,1,n)=  8.69516392208
n= 32 D(0,1,n)=  4.56584480995
n= 33 D(0,1,n)=  4.15829613137
n= 34 D(0,1,n)=  31.647968421
n= 35 D(0,1,n)=  -30.9101431141
n= 36 D(0,1,n)=  8.93673088662
n= 37 D(0,1,n)=  -19.8908160027
n= 38 D(0,1,n)=  10.2676531352
n= 39 D(0,1,n)=  3.48555801894
n= 40 D(0,1,n)=  -14.1056147472
n= 41 D(0,1,n)=  26.8557152228
n= 42 D(0,1,n)=  0.558527776341
n= 43 D(0,1,n)=  9.02972839354
n= 44 D(0,1,n)=  -0.478480047295
n= 45 D(0,1,n)=  -18.0740740473
n= 46 D(0,1,n)=  -1.67819677357
n= 47 D(0,1,n)=  1.93523927336
n= 48 D(0,1,n)=  -21.9481976472
n= 49 D(0,1,n)=  22.0145486341
n= 50 D(0,1,n)=  -44.6145468222
n= 51 D(0,1,n)=  15.7577672296
n= 52 D(0,1,n)=  -11.2851881624
n= 53 D(0,1,n)=  8.70016921376
n= 54 D(0,1,n)=  9.70532248917
n= 55 D(0,1,n)=  -18.5980333843
n= 56 D(0,1,n)=  -68.1969861949
n= 57 D(0,1,n)=  -0.630637247653
n= 58 D(0,1,n)=  -13.2122947368
n= 59 D(0,1,n)=  53.2484830119
n= 60 D(0,1,n)=  -9.93501501378
n= 61 D(0,1,n)=  1.15998848963
n= 62 D(0,1,n)=  1.74490628309
n= 63 D(0,1,n)=  -3.27922855338
n= 64 D(0,1,n)=  13.9837978966
n= 65 D(0,1,n)=  -11.0660252242
n= 66 D(0,1,n)=  -2.85736550888
n= 67 D(0,1,n)=  -8.75401406007
n= 68 D(0,1,n)=  30.6051285615
n= 69 D(0,1,n)=  9.07969021778
n= 70 D(0,1,n)=  14.9712928475
n= 71 D(0,1,n)=  18.6961090698
n= 72 D(0,1,n)=  -0.160338977584
n= 73 D(0,1,n)=  0.0557574754968
n= 74 D(0,1,n)=  0.172695219353
n= 75 D(0,1,n)=  -1.30257839761
n= 76 D(0,1,n)=  -0.41626279788
n= 77 D(0,1,n)=  -3.09231833201
v=  [-1.6944913849977647e-05, -0.0003833600577011021, 9.5198987923720212e-05, -0.00010738581819819427, 0.00030366160132291517, -0.00033174289999240097, -0.00069340914611882892, -6.9131294544955089e-05, 0.00022114343227541352, 0.00014551139290056039, -0.00022235518799614462, -0.00038252110672954472, 0.00014962220428061258, -0.0011922073345168411, -0.00091202470210864726, 4.5633441768719149e-05, 0.00076900435870259378, 0.0001773040959924867, -0.00082010955561779447, 0.0010794625772418945, 0.0018749382511642682, -0.0019823069511643587, 0.00024822908373739065, -0.0010804725700035347, 0.0030483718114727339, -0.00031586069274373965, 0.0047352306402766138, -0.00066888500981386167, -0.0015481280409320906, 0.00031884453097323748, -0.0034777057280788661, 0.00095193346489162473, 0.0013010991608681569, 0.00068052090505101416, 0.00037311025316643525, -0.00013867709270914581, -0.00050552124263173956, 2.6039326289157754e-05, 0.00023271283733059764, 0.00043095635190897031, -0.00042993245058494317, 0.0002745882898568747, -0.00028292034711353733, 0.0036243529197418694, -0.00027197536783057777, 0.00044030880467316218, 0.0008827167723858781, -0.00029391521677244126, -0.00087380719734500253, 0.00014664554896966453, -0.00058362011663016936, 0.00069842895327299826, -0.00078715199522131827, 0.00054532860479550543, -0.00039792948804825946, 0.00099475761793702509, -2.0670923821793973e-05, -0.00033908683433635228, -0.0025326604671071129, -0.00035500637613145578, 0.00026596665182056033, 0.00032402634346719115, 0.00098342082544720238, -0.00011911125518557636, -0.0040872240246564969, 0.0012148918189352738, -0.00047140161571379796, -0.00043872731013380555, -0.00039013059240037179, -0.0021979234749654403, 6.2947045276206948e-06, -0.00016523887142681738, 0.00045540633617511736, -0.00017892961335761416, 0.00081423639216097739, 0.0011608956436089343, -0.00039092416232922289, 0.00012395504946482807]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999759
Pold_max = 1.9998774
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9998774
den_err = 1.9991685
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999855
Pold_max = 1.9999759
den_err = 1.9999283
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999496
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999855
Pold_max = 1.9999855
den_err = 1.9999496
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999997
Pold_max = 1.9999997
den_err = 1.9999496
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999855
Pold_max = 1.9999855
den_err = 1.9999496
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999684
Pold_max = 1.9999997
den_err = 0.39998990
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9994597
Pold_max = 1.7444508
den_err = 0.31998359
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.6343832
Pold_max = 1.6102740
den_err = 0.25588378
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5712849
Pold_max = 1.4700174
den_err = 0.16212633
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5544768
Pold_max = 1.3821133
den_err = 0.13852604
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5460029
Pold_max = 1.3283039
den_err = 0.11444889
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5413406
Pold_max = 1.3735385
den_err = 0.093441935
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5387636
Pold_max = 1.4080314
den_err = 0.075835178
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5374020
Pold_max = 1.4346932
den_err = 0.061346401
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5367663
Pold_max = 1.4555073
den_err = 0.049535368
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5365653
Pold_max = 1.4718862
den_err = 0.039957122
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5366208
Pold_max = 1.4848623
den_err = 0.032212930
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5368217
Pold_max = 1.4952029
den_err = 0.025962892
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5370988
Pold_max = 1.5034865
den_err = 0.020924268
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5374089
Pold_max = 1.5101535
den_err = 0.016864951
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5377253
Pold_max = 1.5155426
den_err = 0.013595848
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5380323
Pold_max = 1.5199158
den_err = 0.010963620
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5383209
Pold_max = 1.5234777
den_err = 0.0088442913
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5385867
Pold_max = 1.5263886
den_err = 0.0071378172
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5388278
Pold_max = 1.5287751
den_err = 0.0057635684
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5390443
Pold_max = 1.5307374
den_err = 0.0046566205
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5392373
Pold_max = 1.5323555
den_err = 0.0037647258
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5394083
Pold_max = 1.5336933
den_err = 0.0030458552
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5395593
Pold_max = 1.5348021
den_err = 0.0024662078
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5396921
Pold_max = 1.5357233
den_err = 0.0019986045
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5398088
Pold_max = 1.5364905
den_err = 0.0017277916
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5399112
Pold_max = 1.5371308
den_err = 0.0015261005
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5400010
Pold_max = 1.5376664
den_err = 0.0013502289
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5400798
Pold_max = 1.5381154
den_err = 0.0011966265
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5401489
Pold_max = 1.5384925
den_err = 0.0010622386
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5402095
Pold_max = 1.5388100
den_err = 0.00094444437
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5402628
Pold_max = 1.5390778
den_err = 0.00084099901
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5403098
Pold_max = 1.5393041
den_err = 0.00074998111
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5403512
Pold_max = 1.5394958
den_err = 0.00066974601
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5403878
Pold_max = 1.5396586
den_err = 0.00059888497
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5404202
Pold_max = 1.5397971
den_err = 0.00053619001
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5404490
Pold_max = 1.5399153
den_err = 0.00048062375
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5404747
Pold_max = 1.5400163
den_err = 0.00043129375
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5404976
Pold_max = 1.5401028
den_err = 0.00038743074
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5405181
Pold_max = 1.5401772
den_err = 0.00034837025
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5405365
Pold_max = 1.5402413
den_err = 0.00031353699
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5405531
Pold_max = 1.5402966
den_err = 0.00028243183
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5405680
Pold_max = 1.5403446
den_err = 0.00025462067
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5405816
Pold_max = 1.5403863
den_err = 0.00022972512
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5405940
Pold_max = 1.5404226
den_err = 0.00020741464
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5406052
Pold_max = 1.5404544
den_err = 0.00018739980
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5406155
Pold_max = 1.5404823
den_err = 0.00016942668
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5406249
Pold_max = 1.5405069
den_err = 0.00015327200
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5406336
Pold_max = 1.5405286
den_err = 0.00013873911
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5406416
Pold_max = 1.5405479
den_err = 0.00012762612
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5406489
Pold_max = 1.5405650
den_err = 0.00011788844
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5406557
Pold_max = 1.5405803
den_err = 0.00010890029
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5406621
Pold_max = 1.5405941
den_err = 0.00010060413
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5406679
Pold_max = 1.5406064
den_err = 9.2946765e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5406734
Pold_max = 1.5406175
den_err = 8.5879002e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5406785
Pold_max = 1.5406276
den_err = 7.9355371e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5406832
Pold_max = 1.5406368
den_err = 7.3333849e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5406876
Pold_max = 1.5406451
den_err = 6.7775608e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5406918
Pold_max = 1.5406527
den_err = 6.2644781e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5406957
Pold_max = 1.5406597
den_err = 5.7908248e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5406993
Pold_max = 1.5406661
den_err = 5.3535433e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5407027
Pold_max = 1.5406720
den_err = 4.9498116e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5407059
Pold_max = 1.5406775
den_err = 4.5770260e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5407090
Pold_max = 1.5406825
den_err = 4.2327843e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5407118
Pold_max = 1.5406872
den_err = 3.9148711e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5407144
Pold_max = 1.5406916
den_err = 3.6212435e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5407169
Pold_max = 1.5406956
den_err = 3.3500177e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5407193
Pold_max = 1.5406994
den_err = 3.0994573e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5407215
Pold_max = 1.5407029
den_err = 2.8679614e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5407236
Pold_max = 1.5407062
den_err = 2.6540545e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5407256
Pold_max = 1.5407092
den_err = 2.4563767e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5407274
Pold_max = 1.5407121
den_err = 2.2736744e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5407292
Pold_max = 1.5407148
den_err = 2.1047925e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5407308
Pold_max = 1.5407173
den_err = 1.9486661e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5407324
Pold_max = 1.5407197
den_err = 1.8043137e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5407338
Pold_max = 1.5407219
den_err = 1.6708309e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5407352
Pold_max = 1.5407240
den_err = 1.5473836e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5407365
Pold_max = 1.5407260
den_err = 1.4332032e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5407377
Pold_max = 1.5407278
den_err = 1.3275809e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5407389
Pold_max = 1.5407296
den_err = 1.2298633e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5407400
Pold_max = 1.5407312
den_err = 1.1394477e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5407410
Pold_max = 1.5407327
den_err = 1.0557785e-05
Using constant lamb_min = 0.20000000
===============Iteration# 89 =====================
Pmax = 1.5407420
Pold_max = 1.5407342
den_err = 9.7834293e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 7.0670000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.8690000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.50368
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3700000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.82887
Resetting to ground state, time = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3390000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.66
actual force: n=  0 MOL[i].f[n]=  -0.120920009629
all forces: n= 

s=  0 force(s,n)=  (-0.120920009629-0j)
s=  1 force(s,n)=  (-0.0987718882664-0j)
actual force: n=  1 MOL[i].f[n]=  0.00641127292211
all forces: n= 

s=  0 force(s,n)=  (0.00641127292211-0j)
s=  1 force(s,n)=  (-0.0145646549851-0j)
actual force: n=  2 MOL[i].f[n]=  0.0595924853751
all forces: n= 

s=  0 force(s,n)=  (0.0595924853751-0j)
s=  1 force(s,n)=  (0.0320074471125-0j)
actual force: n=  3 MOL[i].f[n]=  0.0219735374594
all forces: n= 

s=  0 force(s,n)=  (0.0219735374594-0j)
s=  1 force(s,n)=  (0.0152759819598-0j)
actual force: n=  4 MOL[i].f[n]=  -0.148274897114
all forces: n= 

s=  0 force(s,n)=  (-0.148274897114-0j)
s=  1 force(s,n)=  (-0.0952854200264-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0359048423796
all forces: n= 

s=  0 force(s,n)=  (-0.0359048423796-0j)
s=  1 force(s,n)=  (-0.0250839257015-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0711275639524
all forces: n= 

s=  0 force(s,n)=  (-0.0711275639524-0j)
s=  1 force(s,n)=  (-0.105523890943-0j)
actual force: n=  7 MOL[i].f[n]=  0.0821016638381
all forces: n= 

s=  0 force(s,n)=  (0.0821016638381-0j)
s=  1 force(s,n)=  (0.0224190137709-0j)
actual force: n=  8 MOL[i].f[n]=  0.0374714739125
all forces: n= 

s=  0 force(s,n)=  (0.0374714739125-0j)
s=  1 force(s,n)=  (0.0466576847411-0j)
actual force: n=  9 MOL[i].f[n]=  0.0133026159169
all forces: n= 

s=  0 force(s,n)=  (0.0133026159169-0j)
s=  1 force(s,n)=  (0.0024865179736-0j)
actual force: n=  10 MOL[i].f[n]=  0.0325749934353
all forces: n= 

s=  0 force(s,n)=  (0.0325749934353-0j)
s=  1 force(s,n)=  (0.0417751269433-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0264529987963
all forces: n= 

s=  0 force(s,n)=  (-0.0264529987963-0j)
s=  1 force(s,n)=  (0.000675680618099-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0123160830736
all forces: n= 

s=  0 force(s,n)=  (-0.0123160830736-0j)
s=  1 force(s,n)=  (-0.0382192708048-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0240869623082
all forces: n= 

s=  0 force(s,n)=  (-0.0240869623082-0j)
s=  1 force(s,n)=  (-0.0464736778108-0j)
actual force: n=  14 MOL[i].f[n]=  0.0288469645685
all forces: n= 

s=  0 force(s,n)=  (0.0288469645685-0j)
s=  1 force(s,n)=  (0.00866696621792-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0333561866332
all forces: n= 

s=  0 force(s,n)=  (-0.0333561866332-0j)
s=  1 force(s,n)=  (0.00142619101332-0j)
actual force: n=  16 MOL[i].f[n]=  -0.00751133041788
all forces: n= 

s=  0 force(s,n)=  (-0.00751133041788-0j)
s=  1 force(s,n)=  (0.0319056637609-0j)
actual force: n=  17 MOL[i].f[n]=  0.0458842825896
all forces: n= 

s=  0 force(s,n)=  (0.0458842825896-0j)
s=  1 force(s,n)=  (0.0487999365406-0j)
actual force: n=  18 MOL[i].f[n]=  0.0580530179535
all forces: n= 

s=  0 force(s,n)=  (0.0580530179535-0j)
s=  1 force(s,n)=  (0.0594103118165-0j)
actual force: n=  19 MOL[i].f[n]=  0.0548220574535
all forces: n= 

s=  0 force(s,n)=  (0.0548220574535-0j)
s=  1 force(s,n)=  (0.054056790422-0j)
actual force: n=  20 MOL[i].f[n]=  0.000281036077159
all forces: n= 

s=  0 force(s,n)=  (0.000281036077159-0j)
s=  1 force(s,n)=  (0.00157048976293-0j)
actual force: n=  21 MOL[i].f[n]=  0.000676932947162
all forces: n= 

s=  0 force(s,n)=  (0.000676932947162-0j)
s=  1 force(s,n)=  (0.00216381917351-0j)
actual force: n=  22 MOL[i].f[n]=  0.0646930801801
all forces: n= 

s=  0 force(s,n)=  (0.0646930801801-0j)
s=  1 force(s,n)=  (0.063989206584-0j)
actual force: n=  23 MOL[i].f[n]=  0.0492705956955
all forces: n= 

s=  0 force(s,n)=  (0.0492705956955-0j)
s=  1 force(s,n)=  (0.0516061804135-0j)
actual force: n=  24 MOL[i].f[n]=  -0.00348327426567
all forces: n= 

s=  0 force(s,n)=  (-0.00348327426567-0j)
s=  1 force(s,n)=  (-0.00362718607336-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0195053686953
all forces: n= 

s=  0 force(s,n)=  (-0.0195053686953-0j)
s=  1 force(s,n)=  (-0.0192417871851-0j)
actual force: n=  26 MOL[i].f[n]=  0.0110885850892
all forces: n= 

s=  0 force(s,n)=  (0.0110885850892-0j)
s=  1 force(s,n)=  (0.0109791488028-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0179393667668
all forces: n= 

s=  0 force(s,n)=  (-0.0179393667668-0j)
s=  1 force(s,n)=  (-0.0158912846305-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0370035492867
all forces: n= 

s=  0 force(s,n)=  (-0.0370035492867-0j)
s=  1 force(s,n)=  (-0.0402271154944-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0330227442445
all forces: n= 

s=  0 force(s,n)=  (-0.0330227442445-0j)
s=  1 force(s,n)=  (-0.0320833812953-0j)
actual force: n=  30 MOL[i].f[n]=  0.0637001006867
all forces: n= 

s=  0 force(s,n)=  (0.0637001006867-0j)
s=  1 force(s,n)=  (0.0658458643114-0j)
actual force: n=  31 MOL[i].f[n]=  -0.0111713203223
all forces: n= 

s=  0 force(s,n)=  (-0.0111713203223-0j)
s=  1 force(s,n)=  (-0.0129135252082-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0668172199167
all forces: n= 

s=  0 force(s,n)=  (-0.0668172199167-0j)
s=  1 force(s,n)=  (-0.0657823257718-0j)
actual force: n=  33 MOL[i].f[n]=  0.141279704126
all forces: n= 

s=  0 force(s,n)=  (0.141279704126-0j)
s=  1 force(s,n)=  (0.213605760048-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0289277542833
all forces: n= 

s=  0 force(s,n)=  (-0.0289277542833-0j)
s=  1 force(s,n)=  (-0.0316386795695-0j)
actual force: n=  35 MOL[i].f[n]=  -0.1061941498
all forces: n= 

s=  0 force(s,n)=  (-0.1061941498-0j)
s=  1 force(s,n)=  (-0.0475069155279-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0149492372059
all forces: n= 

s=  0 force(s,n)=  (-0.0149492372059-0j)
s=  1 force(s,n)=  (-0.022183457757-0j)
actual force: n=  37 MOL[i].f[n]=  0.00586701527783
all forces: n= 

s=  0 force(s,n)=  (0.00586701527783-0j)
s=  1 force(s,n)=  (0.00645093371562-0j)
actual force: n=  38 MOL[i].f[n]=  0.0240759486592
all forces: n= 

s=  0 force(s,n)=  (0.0240759486592-0j)
s=  1 force(s,n)=  (0.0232440944528-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0385486662788
all forces: n= 

s=  0 force(s,n)=  (-0.0385486662788-0j)
s=  1 force(s,n)=  (-0.150891557224-0j)
actual force: n=  40 MOL[i].f[n]=  0.107283263886
all forces: n= 

s=  0 force(s,n)=  (0.107283263886-0j)
s=  1 force(s,n)=  (0.1054811015-0j)
actual force: n=  41 MOL[i].f[n]=  -0.00498500087139
all forces: n= 

s=  0 force(s,n)=  (-0.00498500087139-0j)
s=  1 force(s,n)=  (-0.0459365948794-0j)
actual force: n=  42 MOL[i].f[n]=  0.065887928234
all forces: n= 

s=  0 force(s,n)=  (0.065887928234-0j)
s=  1 force(s,n)=  (0.0825452953983-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0738826923549
all forces: n= 

s=  0 force(s,n)=  (-0.0738826923549-0j)
s=  1 force(s,n)=  (-0.0767321027153-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0187894035949
all forces: n= 

s=  0 force(s,n)=  (-0.0187894035949-0j)
s=  1 force(s,n)=  (-0.0163582343281-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0841916428546
all forces: n= 

s=  0 force(s,n)=  (-0.0841916428546-0j)
s=  1 force(s,n)=  (-0.0179892936334-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0313187266011
all forces: n= 

s=  0 force(s,n)=  (-0.0313187266011-0j)
s=  1 force(s,n)=  (-0.0057743731722-0j)
actual force: n=  47 MOL[i].f[n]=  0.00591230344131
all forces: n= 

s=  0 force(s,n)=  (0.00591230344131-0j)
s=  1 force(s,n)=  (-0.0119299189587-0j)
actual force: n=  48 MOL[i].f[n]=  0.00963037590397
all forces: n= 

s=  0 force(s,n)=  (0.00963037590397-0j)
s=  1 force(s,n)=  (-0.0242957701357-0j)
actual force: n=  49 MOL[i].f[n]=  0.0676735722535
all forces: n= 

s=  0 force(s,n)=  (0.0676735722535-0j)
s=  1 force(s,n)=  (0.065081736275-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0112090601529
all forces: n= 

s=  0 force(s,n)=  (-0.0112090601529-0j)
s=  1 force(s,n)=  (-0.0228912096751-0j)
actual force: n=  51 MOL[i].f[n]=  -0.121398910288
all forces: n= 

s=  0 force(s,n)=  (-0.121398910288-0j)
s=  1 force(s,n)=  (-0.123961248543-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0318969561817
all forces: n= 

s=  0 force(s,n)=  (-0.0318969561817-0j)
s=  1 force(s,n)=  (-0.0362963083241-0j)
actual force: n=  53 MOL[i].f[n]=  0.0504686717181
all forces: n= 

s=  0 force(s,n)=  (0.0504686717181-0j)
s=  1 force(s,n)=  (0.065187730791-0j)
actual force: n=  54 MOL[i].f[n]=  0.00476222461657
all forces: n= 

s=  0 force(s,n)=  (0.00476222461657-0j)
s=  1 force(s,n)=  (0.00797858411993-0j)
actual force: n=  55 MOL[i].f[n]=  0.0131541575921
all forces: n= 

s=  0 force(s,n)=  (0.0131541575921-0j)
s=  1 force(s,n)=  (0.00743008880655-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0194939996008
all forces: n= 

s=  0 force(s,n)=  (-0.0194939996008-0j)
s=  1 force(s,n)=  (-0.0242776659282-0j)
actual force: n=  57 MOL[i].f[n]=  0.0424177276415
all forces: n= 

s=  0 force(s,n)=  (0.0424177276415-0j)
s=  1 force(s,n)=  (0.0430926096844-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0347623711811
all forces: n= 

s=  0 force(s,n)=  (-0.0347623711811-0j)
s=  1 force(s,n)=  (-0.0314325520196-0j)
actual force: n=  59 MOL[i].f[n]=  0.0499485692716
all forces: n= 

s=  0 force(s,n)=  (0.0499485692716-0j)
s=  1 force(s,n)=  (0.0472487426194-0j)
actual force: n=  60 MOL[i].f[n]=  -0.09250141809
all forces: n= 

s=  0 force(s,n)=  (-0.09250141809-0j)
s=  1 force(s,n)=  (-0.0514384301859-0j)
actual force: n=  61 MOL[i].f[n]=  0.0628244848949
all forces: n= 

s=  0 force(s,n)=  (0.0628244848949-0j)
s=  1 force(s,n)=  (0.047229777978-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0533682811721
all forces: n= 

s=  0 force(s,n)=  (-0.0533682811721-0j)
s=  1 force(s,n)=  (-0.0494064810188-0j)
actual force: n=  63 MOL[i].f[n]=  0.0579462533896
all forces: n= 

s=  0 force(s,n)=  (0.0579462533896-0j)
s=  1 force(s,n)=  (0.0588879923066-0j)
actual force: n=  64 MOL[i].f[n]=  0.00508460653265
all forces: n= 

s=  0 force(s,n)=  (0.00508460653265-0j)
s=  1 force(s,n)=  (0.00685439897074-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00269220750301
all forces: n= 

s=  0 force(s,n)=  (-0.00269220750301-0j)
s=  1 force(s,n)=  (-0.00232147563085-0j)
actual force: n=  66 MOL[i].f[n]=  0.105206322467
all forces: n= 

s=  0 force(s,n)=  (0.105206322467-0j)
s=  1 force(s,n)=  (0.0740268216235-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0530677710986
all forces: n= 

s=  0 force(s,n)=  (-0.0530677710986-0j)
s=  1 force(s,n)=  (-0.0424645207086-0j)
actual force: n=  68 MOL[i].f[n]=  0.030814255118
all forces: n= 

s=  0 force(s,n)=  (0.030814255118-0j)
s=  1 force(s,n)=  (0.0209534583321-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0227719972792
all forces: n= 

s=  0 force(s,n)=  (-0.0227719972792-0j)
s=  1 force(s,n)=  (-0.0225925846795-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00186542965881
all forces: n= 

s=  0 force(s,n)=  (-0.00186542965881-0j)
s=  1 force(s,n)=  (-0.00305909078766-0j)
actual force: n=  71 MOL[i].f[n]=  -0.0121935098751
all forces: n= 

s=  0 force(s,n)=  (-0.0121935098751-0j)
s=  1 force(s,n)=  (-0.0127697410938-0j)
actual force: n=  72 MOL[i].f[n]=  0.0179627383708
all forces: n= 

s=  0 force(s,n)=  (0.0179627383708-0j)
s=  1 force(s,n)=  (0.0181296748059-0j)
actual force: n=  73 MOL[i].f[n]=  -0.0101101871306
all forces: n= 

s=  0 force(s,n)=  (-0.0101101871306-0j)
s=  1 force(s,n)=  (-0.00758235252941-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00743224102158
all forces: n= 

s=  0 force(s,n)=  (-0.00743224102158-0j)
s=  1 force(s,n)=  (-0.006339065848-0j)
actual force: n=  75 MOL[i].f[n]=  0.0307048766033
all forces: n= 

s=  0 force(s,n)=  (0.0307048766033-0j)
s=  1 force(s,n)=  (0.0305104386417-0j)
actual force: n=  76 MOL[i].f[n]=  0.0108951483688
all forces: n= 

s=  0 force(s,n)=  (0.0108951483688-0j)
s=  1 force(s,n)=  (0.0110123218097-0j)
actual force: n=  77 MOL[i].f[n]=  0.00490048741253
all forces: n= 

s=  0 force(s,n)=  (0.00490048741253-0j)
s=  1 force(s,n)=  (0.00508937525265-0j)
half  4.31679559745 -2.35114219478 0.0219735374594 -113.571991771
end  4.31679559745 -2.13140682019 0.0219735374594 0.221956951783
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.31679559745 -2.13140682019 0.0219735374594
n= 0 D(0,1,n)=  5.63965369833
n= 1 D(0,1,n)=  5.52342510087
n= 2 D(0,1,n)=  -2.97682265703
n= 3 D(0,1,n)=  7.67477815242
n= 4 D(0,1,n)=  -3.41372534607
n= 5 D(0,1,n)=  -6.00158174228
n= 6 D(0,1,n)=  -1.34632629993
n= 7 D(0,1,n)=  -1.73103461918
n= 8 D(0,1,n)=  0.749081784021
n= 9 D(0,1,n)=  6.9358127612
n= 10 D(0,1,n)=  2.38793801778
n= 11 D(0,1,n)=  -1.39455998898
n= 12 D(0,1,n)=  0.981690641446
n= 13 D(0,1,n)=  2.3699721591
n= 14 D(0,1,n)=  1.31908059847
n= 15 D(0,1,n)=  -10.5191045736
n= 16 D(0,1,n)=  -10.9976319853
n= 17 D(0,1,n)=  3.6805896623
n= 18 D(0,1,n)=  -4.43537800699
n= 19 D(0,1,n)=  -2.08741947003
n= 20 D(0,1,n)=  2.90204265639
n= 21 D(0,1,n)=  -0.288462189939
n= 22 D(0,1,n)=  3.55049412178
n= 23 D(0,1,n)=  1.15052053093
n= 24 D(0,1,n)=  -0.694292005309
n= 25 D(0,1,n)=  3.41927645022
n= 26 D(0,1,n)=  2.58503629632
n= 27 D(0,1,n)=  -1.1341982992
n= 28 D(0,1,n)=  3.01142943999
n= 29 D(0,1,n)=  1.27657988855
n= 30 D(0,1,n)=  -1.1361826236
n= 31 D(0,1,n)=  -2.87941672364
n= 32 D(0,1,n)=  -1.37704878225
n= 33 D(0,1,n)=  5.27366653533
n= 34 D(0,1,n)=  7.19733313061
n= 35 D(0,1,n)=  -11.6816295535
n= 36 D(0,1,n)=  1.02259430677
n= 37 D(0,1,n)=  -5.11234322528
n= 38 D(0,1,n)=  2.98230124008
n= 39 D(0,1,n)=  -13.7131257219
n= 40 D(0,1,n)=  -4.48189122571
n= 41 D(0,1,n)=  2.77964490102
n= 42 D(0,1,n)=  1.11400022499
n= 43 D(0,1,n)=  2.08961062191
n= 44 D(0,1,n)=  -1.20950248667
n= 45 D(0,1,n)=  2.90605464155
n= 46 D(0,1,n)=  0.411353498248
n= 47 D(0,1,n)=  -2.12434585334
n= 48 D(0,1,n)=  6.31044803055
n= 49 D(0,1,n)=  -1.14637361916
n= 50 D(0,1,n)=  3.69911777865
n= 51 D(0,1,n)=  7.7856518952
n= 52 D(0,1,n)=  -1.39939134358
n= 53 D(0,1,n)=  -3.36602696783
n= 54 D(0,1,n)=  -5.99217832571
n= 55 D(0,1,n)=  -8.15071476202
n= 56 D(0,1,n)=  -6.70814231462
n= 57 D(0,1,n)=  -0.386436293038
n= 58 D(0,1,n)=  -0.26055359386
n= 59 D(0,1,n)=  1.82432235726
n= 60 D(0,1,n)=  -7.63801675599
n= 61 D(0,1,n)=  -2.8829559751
n= 62 D(0,1,n)=  4.3620000922
n= 63 D(0,1,n)=  -0.0303933850443
n= 64 D(0,1,n)=  -0.27814357718
n= 65 D(0,1,n)=  0.47316239122
n= 66 D(0,1,n)=  2.59512272474
n= 67 D(0,1,n)=  12.5103704724
n= 68 D(0,1,n)=  -1.83455287519
n= 69 D(0,1,n)=  -1.82868729636
n= 70 D(0,1,n)=  2.58009635676
n= 71 D(0,1,n)=  7.64487485128
n= 72 D(0,1,n)=  0.123844792917
n= 73 D(0,1,n)=  -0.0506237427019
n= 74 D(0,1,n)=  0.155854052873
n= 75 D(0,1,n)=  0.779463371073
n= 76 D(0,1,n)=  -0.1790801609
n= 77 D(0,1,n)=  1.09000414015
v=  [-0.00012740266667595059, -0.00037750350176875503, 0.00014963540452727478, -8.7313478005276741e-05, 0.00016821576414487041, -0.00036454117892902694, -0.00075838260173047333, 5.8667584545273413e-06, 0.0002553727944476526, 0.00015766303815269945, -0.00019259865238027072, -0.0004066853357228768, 0.00013837173494882614, -0.0012142102415389374, -0.00088567363836108189, 1.5163303454444954e-05, 0.00076214292459222315, 0.00021921837271509281, -0.00018819875470694686, 0.0016762041671583468, 0.0018779973467782914, -0.0019749384928845963, 0.00095241738524433242, -0.00054415899519056135, 0.0030104561490557334, -0.0005281778743271658, 0.0048559305957953779, -0.00086415616058408578, -0.0019509140336434814, -4.061014510486279e-05, -0.0027843260716534598, 0.00083033293108676675, 0.00057378946292880554, 0.00079118682934382033, 0.00035045082954100222, -0.00022186012182677227, -0.00066824464253122736, 8.9902161570911849e-05, 0.00049478107316481819, 0.00040076076358735579, -0.00034589630659321885, 0.00027068348461648965, 0.00043427395162340659, 0.0028201351039365097, -0.00047649922365825177, 0.0003634016020935224, 0.00085410780872179732, -0.00028851445841857342, -0.00086501006207774403, 0.00020846385960150642, -0.000593859345022393, 0.00058753373529282934, -0.00081628915881102162, 0.00059143061953412116, -0.00039357930124945151, 0.0010067736497947905, -3.8478261053262876e-05, 0.00012263283488471552, -0.0029110510932800894, 0.00018868698427411531, 0.00018146865345944026, 0.00038141512010762319, 0.00093467008164097628, 0.00051163740664196479, -0.004031877758439292, 0.001185586968654924, -0.00037529796836449912, -0.00048720354463816, -0.00036198245227211657, -0.0024457981169105974, -1.4010616217065337e-05, -0.00029796600367069042, 0.00065093188834395384, -0.00028897964473029229, 0.0007333359748859839, 0.0014951201826647021, -0.00027232977784280571, 0.0001772971673231928]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999833
Pold_max = 1.9999738
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9999738
den_err = 1.9999420
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999926
Pold_max = 1.9999833
den_err = 1.9999679
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999997
den_err = 1.9999965
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999933
Pold_max = 1.9999926
den_err = 1.9999967
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999933
Pold_max = 1.9999933
den_err = 1.9999963
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999897
Pold_max = 1.9999998
den_err = 0.39999925
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999200
Pold_max = 1.6005597
den_err = 0.31999472
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9076399
Pold_max = 1.5523008
den_err = 0.25598359
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5495947
Pold_max = 1.4638543
den_err = 0.18543126
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5401618
Pold_max = 1.4039998
den_err = 0.13588138
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5345919
Pold_max = 1.3469518
den_err = 0.11156174
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5312512
Pold_max = 1.3685092
den_err = 0.090835337
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5292823
Pold_max = 1.4017257
den_err = 0.073630379
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5281809
Pold_max = 1.4276308
den_err = 0.059533453
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5276328
Pold_max = 1.4479611
den_err = 0.048064407
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5274364
Pold_max = 1.4640051
den_err = 0.038771312
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5274599
Pold_max = 1.4767306
den_err = 0.031259824
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5276164
Pold_max = 1.4868718
den_err = 0.025197649
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5278488
Pold_max = 1.4949894
den_err = 0.020309843
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5281193
Pold_max = 1.5015148
den_err = 0.016371260
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5284035
Pold_max = 1.5067816
den_err = 0.013198684
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5286858
Pold_max = 1.5110491
den_err = 0.010643604
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5289567
Pold_max = 1.5145200
den_err = 0.0085859503
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5292106
Pold_max = 1.5173532
den_err = 0.0069288142
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5294449
Pold_max = 1.5196739
den_err = 0.0056020713
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5296585
Pold_max = 1.5215812
den_err = 0.0048319422
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5298515
Pold_max = 1.5231540
den_err = 0.0041684891
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5300248
Pold_max = 1.5244549
den_err = 0.0035984002
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5301797
Pold_max = 1.5255342
den_err = 0.0031093244
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5303176
Pold_max = 1.5264323
den_err = 0.0026901073
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5304400
Pold_max = 1.5271818
den_err = 0.0023308600
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5305486
Pold_max = 1.5278090
den_err = 0.0020229295
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5306447
Pold_max = 1.5283352
den_err = 0.0017588155
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5307298
Pold_max = 1.5287779
den_err = 0.0015320626
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5308051
Pold_max = 1.5291512
den_err = 0.0013371431
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5308717
Pold_max = 1.5294669
den_err = 0.0011693421
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5309307
Pold_max = 1.5297346
den_err = 0.0010246484
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5309831
Pold_max = 1.5299620
den_err = 0.00089965661
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5310296
Pold_max = 1.5301557
den_err = 0.00079147856
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5310709
Pold_max = 1.5303212
den_err = 0.00069766672
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5311078
Pold_max = 1.5304629
den_err = 0.00061614719
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5311407
Pold_max = 1.5305845
den_err = 0.00054516229
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5311701
Pold_max = 1.5306892
den_err = 0.00048322151
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5311965
Pold_max = 1.5307795
den_err = 0.00042905978
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5312202
Pold_max = 1.5308576
den_err = 0.00038160220
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5312415
Pold_max = 1.5309254
den_err = 0.00033993425
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5312608
Pold_max = 1.5309843
den_err = 0.00030327662
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5312782
Pold_max = 1.5310358
den_err = 0.00027096417
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5312940
Pold_max = 1.5310808
den_err = 0.00024242813
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5313084
Pold_max = 1.5311203
den_err = 0.00021718122
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5313215
Pold_max = 1.5311550
den_err = 0.00019480512
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5313335
Pold_max = 1.5311857
den_err = 0.00017494000
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5313445
Pold_max = 1.5312129
den_err = 0.00015727562
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5313545
Pold_max = 1.5312370
den_err = 0.00014154399
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5313638
Pold_max = 1.5312585
den_err = 0.00012751304
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5313723
Pold_max = 1.5312777
den_err = 0.00011498143
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5313801
Pold_max = 1.5312949
den_err = 0.00010377406
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5313874
Pold_max = 1.5313104
den_err = 9.3738352e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5313941
Pold_max = 1.5313243
den_err = 8.4741055e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5314004
Pold_max = 1.5313369
den_err = 7.6665565e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5314062
Pold_max = 1.5313484
den_err = 6.9409638e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5314115
Pold_max = 1.5313588
den_err = 6.2883447e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5314165
Pold_max = 1.5313683
den_err = 5.7007927e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5314212
Pold_max = 1.5313769
den_err = 5.1713353e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5314256
Pold_max = 1.5313848
den_err = 4.6938135e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5314296
Pold_max = 1.5313921
den_err = 4.2627772e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5314334
Pold_max = 1.5313988
den_err = 3.8733961e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5314370
Pold_max = 1.5314050
den_err = 3.5213827e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5314403
Pold_max = 1.5314107
den_err = 3.2029254e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5314434
Pold_max = 1.5314159
den_err = 2.9146309e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5314463
Pold_max = 1.5314208
den_err = 2.6534746e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5314490
Pold_max = 1.5314253
den_err = 2.4167568e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5314516
Pold_max = 1.5314295
den_err = 2.2020648e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5314540
Pold_max = 1.5314334
den_err = 2.0208863e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5314562
Pold_max = 1.5314370
den_err = 1.8767869e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5314583
Pold_max = 1.5314404
den_err = 1.7446604e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5314603
Pold_max = 1.5314436
den_err = 1.6216146e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5314621
Pold_max = 1.5314465
den_err = 1.5070609e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5314639
Pold_max = 1.5314493
den_err = 1.4004425e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5314655
Pold_max = 1.5314519
den_err = 1.3012345e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5314670
Pold_max = 1.5314543
den_err = 1.2089425e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5314685
Pold_max = 1.5314565
den_err = 1.1231017e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5314698
Pold_max = 1.5314586
den_err = 1.0432759e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5314711
Pold_max = 1.5314606
den_err = 9.6905571e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8790000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Derivative couplings computations for all atoms, time = 3.7750000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.20277
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.17100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.4480000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.53130
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Nuclear-nuclear calculations, time = 3.4310000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.549
actual force: n=  0 MOL[i].f[n]=  -0.100256247827
all forces: n= 

s=  0 force(s,n)=  (-0.100256247827-0j)
s=  1 force(s,n)=  (-0.0786370055683-0j)
actual force: n=  1 MOL[i].f[n]=  0.0339626412591
all forces: n= 

s=  0 force(s,n)=  (0.0339626412591-0j)
s=  1 force(s,n)=  (0.0110859480982-0j)
actual force: n=  2 MOL[i].f[n]=  0.0690376969699
all forces: n= 

s=  0 force(s,n)=  (0.0690376969699-0j)
s=  1 force(s,n)=  (0.0418769305907-0j)
actual force: n=  3 MOL[i].f[n]=  0.00559605112652
all forces: n= 

s=  0 force(s,n)=  (0.00559605112652-0j)
s=  1 force(s,n)=  (0.00571848087034-0j)
actual force: n=  4 MOL[i].f[n]=  -0.151659138069
all forces: n= 

s=  0 force(s,n)=  (-0.151659138069-0j)
s=  1 force(s,n)=  (-0.0892663684449-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0232200359316
all forces: n= 

s=  0 force(s,n)=  (-0.0232200359316-0j)
s=  1 force(s,n)=  (-0.015064337006-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0439404308292
all forces: n= 

s=  0 force(s,n)=  (-0.0439404308292-0j)
s=  1 force(s,n)=  (-0.0858819970107-0j)
actual force: n=  7 MOL[i].f[n]=  0.0851540498377
all forces: n= 

s=  0 force(s,n)=  (0.0851540498377-0j)
s=  1 force(s,n)=  (0.0167278463522-0j)
actual force: n=  8 MOL[i].f[n]=  0.0141804700738
all forces: n= 

s=  0 force(s,n)=  (0.0141804700738-0j)
s=  1 force(s,n)=  (0.0281324924299-0j)
actual force: n=  9 MOL[i].f[n]=  0.0471833279289
all forces: n= 

s=  0 force(s,n)=  (0.0471833279289-0j)
s=  1 force(s,n)=  (0.0361361052418-0j)
actual force: n=  10 MOL[i].f[n]=  0.0561273184079
all forces: n= 

s=  0 force(s,n)=  (0.0561273184079-0j)
s=  1 force(s,n)=  (0.0664146588457-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0218189128719
all forces: n= 

s=  0 force(s,n)=  (-0.0218189128719-0j)
s=  1 force(s,n)=  (0.00439007639182-0j)
actual force: n=  12 MOL[i].f[n]=  -0.00773825004936
all forces: n= 

s=  0 force(s,n)=  (-0.00773825004936-0j)
s=  1 force(s,n)=  (-0.0414535893056-0j)
actual force: n=  13 MOL[i].f[n]=  -0.00719370396835
all forces: n= 

s=  0 force(s,n)=  (-0.00719370396835-0j)
s=  1 force(s,n)=  (-0.0358359321572-0j)
actual force: n=  14 MOL[i].f[n]=  0.0399513054486
all forces: n= 

s=  0 force(s,n)=  (0.0399513054486-0j)
s=  1 force(s,n)=  (0.0194441295917-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0778286112613
all forces: n= 

s=  0 force(s,n)=  (-0.0778286112613-0j)
s=  1 force(s,n)=  (-0.0355078072999-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0270741580015
all forces: n= 

s=  0 force(s,n)=  (-0.0270741580015-0j)
s=  1 force(s,n)=  (0.0194640065489-0j)
actual force: n=  17 MOL[i].f[n]=  0.0589605853221
all forces: n= 

s=  0 force(s,n)=  (0.0589605853221-0j)
s=  1 force(s,n)=  (0.0607868605559-0j)
actual force: n=  18 MOL[i].f[n]=  0.0434805033467
all forces: n= 

s=  0 force(s,n)=  (0.0434805033467-0j)
s=  1 force(s,n)=  (0.0449696100291-0j)
actual force: n=  19 MOL[i].f[n]=  0.04274505028
all forces: n= 

s=  0 force(s,n)=  (0.04274505028-0j)
s=  1 force(s,n)=  (0.0421150046412-0j)
actual force: n=  20 MOL[i].f[n]=  -0.000212658681252
all forces: n= 

s=  0 force(s,n)=  (-0.000212658681252-0j)
s=  1 force(s,n)=  (0.00098035277394-0j)
actual force: n=  21 MOL[i].f[n]=  0.00112334269846
all forces: n= 

s=  0 force(s,n)=  (0.00112334269846-0j)
s=  1 force(s,n)=  (0.00247656178087-0j)
actual force: n=  22 MOL[i].f[n]=  0.0585649387624
all forces: n= 

s=  0 force(s,n)=  (0.0585649387624-0j)
s=  1 force(s,n)=  (0.0580177797948-0j)
actual force: n=  23 MOL[i].f[n]=  0.0438504428082
all forces: n= 

s=  0 force(s,n)=  (0.0438504428082-0j)
s=  1 force(s,n)=  (0.0462402636112-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0315885765033
all forces: n= 

s=  0 force(s,n)=  (-0.0315885765033-0j)
s=  1 force(s,n)=  (-0.0316454332107-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0405541578176
all forces: n= 

s=  0 force(s,n)=  (-0.0405541578176-0j)
s=  1 force(s,n)=  (-0.0404561770706-0j)
actual force: n=  26 MOL[i].f[n]=  0.00709772715054
all forces: n= 

s=  0 force(s,n)=  (0.00709772715054-0j)
s=  1 force(s,n)=  (0.00712753462485-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0154333999643
all forces: n= 

s=  0 force(s,n)=  (-0.0154333999643-0j)
s=  1 force(s,n)=  (-0.0131054023381-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0349596648138
all forces: n= 

s=  0 force(s,n)=  (-0.0349596648138-0j)
s=  1 force(s,n)=  (-0.0385842327483-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0327481584606
all forces: n= 

s=  0 force(s,n)=  (-0.0327481584606-0j)
s=  1 force(s,n)=  (-0.0316116713596-0j)
actual force: n=  30 MOL[i].f[n]=  0.0928705542058
all forces: n= 

s=  0 force(s,n)=  (0.0928705542058-0j)
s=  1 force(s,n)=  (0.0954104488251-0j)
actual force: n=  31 MOL[i].f[n]=  -0.0225963893662
all forces: n= 

s=  0 force(s,n)=  (-0.0225963893662-0j)
s=  1 force(s,n)=  (-0.0247409783503-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0964076826795
all forces: n= 

s=  0 force(s,n)=  (-0.0964076826795-0j)
s=  1 force(s,n)=  (-0.0950559688019-0j)
actual force: n=  33 MOL[i].f[n]=  0.130169007932
all forces: n= 

s=  0 force(s,n)=  (0.130169007932-0j)
s=  1 force(s,n)=  (0.200585962049-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0356646399994
all forces: n= 

s=  0 force(s,n)=  (-0.0356646399994-0j)
s=  1 force(s,n)=  (-0.0389215267203-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0861906458573
all forces: n= 

s=  0 force(s,n)=  (-0.0861906458573-0j)
s=  1 force(s,n)=  (-0.0307477333189-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0141133951086
all forces: n= 

s=  0 force(s,n)=  (-0.0141133951086-0j)
s=  1 force(s,n)=  (-0.0209287041754-0j)
actual force: n=  37 MOL[i].f[n]=  0.0116255363268
all forces: n= 

s=  0 force(s,n)=  (0.0116255363268-0j)
s=  1 force(s,n)=  (0.0120026565708-0j)
actual force: n=  38 MOL[i].f[n]=  0.023674944236
all forces: n= 

s=  0 force(s,n)=  (0.023674944236-0j)
s=  1 force(s,n)=  (0.0225219373847-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0820635596841
all forces: n= 

s=  0 force(s,n)=  (-0.0820635596841-0j)
s=  1 force(s,n)=  (-0.190318629716-0j)
actual force: n=  40 MOL[i].f[n]=  0.151489701314
all forces: n= 

s=  0 force(s,n)=  (0.151489701314-0j)
s=  1 force(s,n)=  (0.152752512377-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0302286405688
all forces: n= 

s=  0 force(s,n)=  (-0.0302286405688-0j)
s=  1 force(s,n)=  (-0.0667087738584-0j)
actual force: n=  42 MOL[i].f[n]=  0.106118072073
all forces: n= 

s=  0 force(s,n)=  (0.106118072073-0j)
s=  1 force(s,n)=  (0.121755679195-0j)
actual force: n=  43 MOL[i].f[n]=  -0.116923424176
all forces: n= 

s=  0 force(s,n)=  (-0.116923424176-0j)
s=  1 force(s,n)=  (-0.118930873227-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00438244455422
all forces: n= 

s=  0 force(s,n)=  (-0.00438244455422-0j)
s=  1 force(s,n)=  (-0.00224966671748-0j)
actual force: n=  45 MOL[i].f[n]=  -0.103812638689
all forces: n= 

s=  0 force(s,n)=  (-0.103812638689-0j)
s=  1 force(s,n)=  (-0.0420338374211-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0383824075327
all forces: n= 

s=  0 force(s,n)=  (-0.0383824075327-0j)
s=  1 force(s,n)=  (-0.0166189698157-0j)
actual force: n=  47 MOL[i].f[n]=  0.0273881994432
all forces: n= 

s=  0 force(s,n)=  (0.0273881994432-0j)
s=  1 force(s,n)=  (0.00257908075345-0j)
actual force: n=  48 MOL[i].f[n]=  0.0410763507245
all forces: n= 

s=  0 force(s,n)=  (0.0410763507245-0j)
s=  1 force(s,n)=  (0.00806928324562-0j)
actual force: n=  49 MOL[i].f[n]=  0.0621438948419
all forces: n= 

s=  0 force(s,n)=  (0.0621438948419-0j)
s=  1 force(s,n)=  (0.0631633074094-0j)
actual force: n=  50 MOL[i].f[n]=  0.0152089563039
all forces: n= 

s=  0 force(s,n)=  (0.0152089563039-0j)
s=  1 force(s,n)=  (0.0085710019488-0j)
actual force: n=  51 MOL[i].f[n]=  -0.117773754856
all forces: n= 

s=  0 force(s,n)=  (-0.117773754856-0j)
s=  1 force(s,n)=  (-0.12235236238-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0359956402433
all forces: n= 

s=  0 force(s,n)=  (-0.0359956402433-0j)
s=  1 force(s,n)=  (-0.0427726195574-0j)
actual force: n=  53 MOL[i].f[n]=  0.0454343574863
all forces: n= 

s=  0 force(s,n)=  (0.0454343574863-0j)
s=  1 force(s,n)=  (0.0662184125994-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0190783023256
all forces: n= 

s=  0 force(s,n)=  (-0.0190783023256-0j)
s=  1 force(s,n)=  (-0.0147132336049-0j)
actual force: n=  55 MOL[i].f[n]=  0.0114862648757
all forces: n= 

s=  0 force(s,n)=  (0.0114862648757-0j)
s=  1 force(s,n)=  (0.00685952617503-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0314346004129
all forces: n= 

s=  0 force(s,n)=  (-0.0314346004129-0j)
s=  1 force(s,n)=  (-0.0414042031074-0j)
actual force: n=  57 MOL[i].f[n]=  0.0340239020348
all forces: n= 

s=  0 force(s,n)=  (0.0340239020348-0j)
s=  1 force(s,n)=  (0.0349010634311-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0262691311369
all forces: n= 

s=  0 force(s,n)=  (-0.0262691311369-0j)
s=  1 force(s,n)=  (-0.0254102883018-0j)
actual force: n=  59 MOL[i].f[n]=  0.0319704673687
all forces: n= 

s=  0 force(s,n)=  (0.0319704673687-0j)
s=  1 force(s,n)=  (0.0299882076687-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0934910503056
all forces: n= 

s=  0 force(s,n)=  (-0.0934910503056-0j)
s=  1 force(s,n)=  (-0.0562635054513-0j)
actual force: n=  61 MOL[i].f[n]=  0.0595896951443
all forces: n= 

s=  0 force(s,n)=  (0.0595896951443-0j)
s=  1 force(s,n)=  (0.0489392796165-0j)
actual force: n=  62 MOL[i].f[n]=  -0.069805565108
all forces: n= 

s=  0 force(s,n)=  (-0.069805565108-0j)
s=  1 force(s,n)=  (-0.0696908955878-0j)
actual force: n=  63 MOL[i].f[n]=  0.0371505519878
all forces: n= 

s=  0 force(s,n)=  (0.0371505519878-0j)
s=  1 force(s,n)=  (0.0379265743687-0j)
actual force: n=  64 MOL[i].f[n]=  0.016783335956
all forces: n= 

s=  0 force(s,n)=  (0.016783335956-0j)
s=  1 force(s,n)=  (0.0186221314632-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0137687413399
all forces: n= 

s=  0 force(s,n)=  (-0.0137687413399-0j)
s=  1 force(s,n)=  (-0.0134192409853-0j)
actual force: n=  66 MOL[i].f[n]=  0.131444599378
all forces: n= 

s=  0 force(s,n)=  (0.131444599378-0j)
s=  1 force(s,n)=  (0.107527047143-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0468530702776
all forces: n= 

s=  0 force(s,n)=  (-0.0468530702776-0j)
s=  1 force(s,n)=  (-0.0400517572362-0j)
actual force: n=  68 MOL[i].f[n]=  0.0324305842738
all forces: n= 

s=  0 force(s,n)=  (0.0324305842738-0j)
s=  1 force(s,n)=  (0.0258384909198-0j)
actual force: n=  69 MOL[i].f[n]=  0.00483260990869
all forces: n= 

s=  0 force(s,n)=  (0.00483260990869-0j)
s=  1 force(s,n)=  (0.00525231545876-0j)
actual force: n=  70 MOL[i].f[n]=  -0.0045604061912
all forces: n= 

s=  0 force(s,n)=  (-0.0045604061912-0j)
s=  1 force(s,n)=  (-0.00559796698812-0j)
actual force: n=  71 MOL[i].f[n]=  -0.00500135439327
all forces: n= 

s=  0 force(s,n)=  (-0.00500135439327-0j)
s=  1 force(s,n)=  (-0.00542013788457-0j)
actual force: n=  72 MOL[i].f[n]=  0.0161467777193
all forces: n= 

s=  0 force(s,n)=  (0.0161467777193-0j)
s=  1 force(s,n)=  (0.0161892574622-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00982966407389
all forces: n= 

s=  0 force(s,n)=  (-0.00982966407389-0j)
s=  1 force(s,n)=  (-0.00819310337693-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0073406133696
all forces: n= 

s=  0 force(s,n)=  (-0.0073406133696-0j)
s=  1 force(s,n)=  (-0.00675045432446-0j)
actual force: n=  75 MOL[i].f[n]=  0.0159025663395
all forces: n= 

s=  0 force(s,n)=  (0.0159025663395-0j)
s=  1 force(s,n)=  (0.0159231183814-0j)
actual force: n=  76 MOL[i].f[n]=  0.00884316866285
all forces: n= 

s=  0 force(s,n)=  (0.00884316866285-0j)
s=  1 force(s,n)=  (0.00921613610116-0j)
actual force: n=  77 MOL[i].f[n]=  0.0133743173442
all forces: n= 

s=  0 force(s,n)=  (0.0133743173442-0j)
s=  1 force(s,n)=  (0.013427311107-0j)
half  4.31504932789 -1.9116714456 0.00559605112652 -113.567684203
end  4.31504932789 -1.85571093433 0.00559605112652 0.218080424219
Hopping probability matrix = 

     0.45719995     0.54280005
     0.11244250     0.88755750
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.31504932789 -0.971048301539 0.00559605112652
n= 0 D(0,1,n)=  3.78974217078
n= 1 D(0,1,n)=  3.6066802198
n= 2 D(0,1,n)=  5.77736047501
n= 3 D(0,1,n)=  5.2955069228
n= 4 D(0,1,n)=  -3.10345622438
n= 5 D(0,1,n)=  -3.37921844086
n= 6 D(0,1,n)=  -1.18545121097
n= 7 D(0,1,n)=  -0.59422645695
n= 8 D(0,1,n)=  1.01423314867
n= 9 D(0,1,n)=  3.60361057172
n= 10 D(0,1,n)=  5.82547262769
n= 11 D(0,1,n)=  5.84665759535
n= 12 D(0,1,n)=  -11.6893131094
n= 13 D(0,1,n)=  1.50912239444
n= 14 D(0,1,n)=  1.19540557627
n= 15 D(0,1,n)=  3.93835392296
n= 16 D(0,1,n)=  -2.49152550398
n= 17 D(0,1,n)=  -11.7923963559
n= 18 D(0,1,n)=  -3.36303654905
n= 19 D(0,1,n)=  -1.99671309916
n= 20 D(0,1,n)=  2.53117042621
n= 21 D(0,1,n)=  0.469964527459
n= 22 D(0,1,n)=  3.69950147077
n= 23 D(0,1,n)=  1.12078935357
n= 24 D(0,1,n)=  0.516020342524
n= 25 D(0,1,n)=  -3.14629586015
n= 26 D(0,1,n)=  -2.27009676635
n= 27 D(0,1,n)=  -0.36483195563
n= 28 D(0,1,n)=  -2.94750971443
n= 29 D(0,1,n)=  -0.455523225271
n= 30 D(0,1,n)=  0.319948732892
n= 31 D(0,1,n)=  -0.377006513423
n= 32 D(0,1,n)=  2.05841137514
n= 33 D(0,1,n)=  6.20577321872
n= 34 D(0,1,n)=  0.0425620488469
n= 35 D(0,1,n)=  -3.54386095079
n= 36 D(0,1,n)=  -1.61307394267
n= 37 D(0,1,n)=  2.89699077278
n= 38 D(0,1,n)=  -1.41132040042
n= 39 D(0,1,n)=  -3.33943239532
n= 40 D(0,1,n)=  -5.22730134589
n= 41 D(0,1,n)=  7.10269687852
n= 42 D(0,1,n)=  0.381930603277
n= 43 D(0,1,n)=  2.44760548655
n= 44 D(0,1,n)=  -0.346530315339
n= 45 D(0,1,n)=  -3.56320792201
n= 46 D(0,1,n)=  -0.539771800854
n= 47 D(0,1,n)=  -3.85785323616
n= 48 D(0,1,n)=  7.35681892097
n= 49 D(0,1,n)=  -1.14131432034
n= 50 D(0,1,n)=  6.7322057263
n= 51 D(0,1,n)=  -1.24463248674
n= 52 D(0,1,n)=  -1.23261681395
n= 53 D(0,1,n)=  -0.555968255492
n= 54 D(0,1,n)=  -3.44527231424
n= 55 D(0,1,n)=  2.92289106999
n= 56 D(0,1,n)=  5.32436392134
n= 57 D(0,1,n)=  -6.83536095388
n= 58 D(0,1,n)=  2.50542972059
n= 59 D(0,1,n)=  -5.29117135981
n= 60 D(0,1,n)=  -1.00340869435
n= 61 D(0,1,n)=  0.609612429196
n= 62 D(0,1,n)=  -1.07666983269
n= 63 D(0,1,n)=  1.18669937797
n= 64 D(0,1,n)=  0.862602588364
n= 65 D(0,1,n)=  0.458966744806
n= 66 D(0,1,n)=  2.50217002413
n= 67 D(0,1,n)=  -5.22616359811
n= 68 D(0,1,n)=  -1.02107560957
n= 69 D(0,1,n)=  0.781369312456
n= 70 D(0,1,n)=  1.03470825527
n= 71 D(0,1,n)=  -3.72497236829
n= 72 D(0,1,n)=  0.0430946942026
n= 73 D(0,1,n)=  -0.0279202415308
n= 74 D(0,1,n)=  0.0720905734482
n= 75 D(0,1,n)=  1.25601819143
n= 76 D(0,1,n)=  0.0886424088503
n= 77 D(0,1,n)=  -0.507694677684
v=  [-0.00019006788942542237, -0.00031895954616971742, 0.0002567824578470522, -4.1795622272299792e-05, 5.9983830236777661e-06, -0.00041153641441244891, -0.00080756648971630452, 7.9119008244375478e-05, 0.00027606518202667887, 0.00022826037629926891, -9.6877836914181363e-05, -0.00038200503119420297, 4.2110754450364027e-05, -0.0012092665653914492, -0.00084005777393793475, -2.5880826334739221e-05, 0.00071840034373085325, 0.00018309875240357404, -2.0686222889182918e-05, 0.0019599407194857135, 0.002105822757150612, -0.0019199805102849681, 0.0019262682101348631, 3.5060782646492522e-05, 0.0027135303134706791, -0.0012556813917181423, 0.0047267870510786158, -0.0010653211178049591, -0.0025994470149066917, -0.00043849322458361584, -0.0017443336469435029, 0.00055009143702609495, -0.00028845850535447301, 0.00093375375276034142, 0.00032279281207552067, -0.00031256153097477298, -0.00096853448100778239, 0.00047984836097009133, 0.00062416364333620316, 0.0003146297137205143, -0.00026143480608356866, 0.00029347772651329798, 0.0016241019961958586, 0.0017699584634173471, -0.00055570979686255266, 0.00024138292367818556, 0.00081492774065162284, -0.00029293228904274084, -0.00077135343331198971, 0.00025652243051399671, -0.00052859795697387992, 0.00047045317242962761, -0.00085857554126933381, 0.00062869172860653081, -0.00043729516162415431, 0.0010395684578909904, -2.6566900195735336e-05, -0.00012850257955070369, -0.0029691924545016471, 5.5601302026339897e-05, 8.841039916880725e-05, 0.00044050047682321598, 0.0008626889938743355, 0.0010239211466508491, -0.0037707601369934133, 0.0010774437218960273, -0.0002361340787926527, -0.00056987966815912354, -0.00034014888282763459, -0.0023221508386431665, 3.042728013820149e-05, -0.00069108967476469224, 0.000830608868197117, -0.00039851474148238047, 0.000659987581922182, 0.0017824208807486126, -0.00016801173836854196, 0.00027671662076036074]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999830
Pold_max = 1.9999758
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999758
den_err = 1.9999681
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999929
Pold_max = 1.9999830
den_err = 1.9999920
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999966
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999936
Pold_max = 1.9999929
den_err = 1.9999968
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999936
Pold_max = 1.9999936
den_err = 1.9999963
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999878
Pold_max = 1.9999998
den_err = 0.39999925
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999210
Pold_max = 1.6005347
den_err = 0.31999492
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9077872
Pold_max = 1.5502178
den_err = 0.25598386
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5429200
Pold_max = 1.4643452
den_err = 0.18542237
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5329312
Pold_max = 1.4044645
den_err = 0.13577035
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5269209
Pold_max = 1.3478017
den_err = 0.11142189
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5232233
Pold_max = 1.3650216
den_err = 0.090691552
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5209631
Pold_max = 1.3974014
den_err = 0.073494072
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5196222
Pold_max = 1.4225658
den_err = 0.059409208
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5188757
Pold_max = 1.4422453
den_err = 0.047953520
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5185136
Pold_max = 1.4577207
den_err = 0.038673526
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5183976
Pold_max = 1.4699517
den_err = 0.031174184
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5184357
Pold_max = 1.4796641
den_err = 0.025122929
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5185667
Pold_max = 1.4874108
den_err = 0.020244767
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5187497
Pold_max = 1.4936158
den_err = 0.016314604
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5189579
Pold_max = 1.4986059
den_err = 0.013149329
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5191738
Pold_max = 1.5026347
den_err = 0.010600549
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5193861
Pold_max = 1.5058993
den_err = 0.0085483182
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5195883
Pold_max = 1.5085542
den_err = 0.0068958447
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5197764
Pold_max = 1.5107206
den_err = 0.0057841859
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5199487
Pold_max = 1.5124941
den_err = 0.0049877633
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5201047
Pold_max = 1.5139506
den_err = 0.0043021937
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5202445
Pold_max = 1.5151502
den_err = 0.0037134857
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5203691
Pold_max = 1.5161411
den_err = 0.0032087114
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5204795
Pold_max = 1.5169618
den_err = 0.0027762316
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5205770
Pold_max = 1.5176433
den_err = 0.0024057518
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5206627
Pold_max = 1.5182105
den_err = 0.0020882814
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5207379
Pold_max = 1.5186838
den_err = 0.0018160399
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5208039
Pold_max = 1.5190796
den_err = 0.0015823396
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5208616
Pold_max = 1.5194112
den_err = 0.0013814609
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5209122
Pold_max = 1.5196898
den_err = 0.0012085297
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5209564
Pold_max = 1.5199241
den_err = 0.0010594034
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5209951
Pold_max = 1.5201218
den_err = 0.00093056746
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5210290
Pold_max = 1.5202887
den_err = 0.00081904356
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5210588
Pold_max = 1.5204300
den_err = 0.00072230906
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5210849
Pold_max = 1.5205498
den_err = 0.00063822760
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5211079
Pold_max = 1.5206516
den_err = 0.00056498939
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5211282
Pold_max = 1.5207382
den_err = 0.00050106031
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5211461
Pold_max = 1.5208122
den_err = 0.00044513874
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5211620
Pold_max = 1.5208754
den_err = 0.00039611900
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5211761
Pold_max = 1.5209295
den_err = 0.00035306055
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5211886
Pold_max = 1.5209760
den_err = 0.00031516208
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5211998
Pold_max = 1.5210160
den_err = 0.00028173969
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5212099
Pold_max = 1.5210505
den_err = 0.00025220863
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5212189
Pold_max = 1.5210804
den_err = 0.00022606790
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5212271
Pold_max = 1.5211063
den_err = 0.00020288740
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5212344
Pold_max = 1.5211288
den_err = 0.00018229708
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5212411
Pold_max = 1.5211485
den_err = 0.00016397791
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5212472
Pold_max = 1.5211657
den_err = 0.00014765417
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5212528
Pold_max = 1.5211808
den_err = 0.00013308712
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5212579
Pold_max = 1.5211940
den_err = 0.00012006952
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5212626
Pold_max = 1.5212058
den_err = 0.00010842112
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5212669
Pold_max = 1.5212162
den_err = 9.7984763e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5212709
Pold_max = 1.5212255
den_err = 8.8623181e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5212745
Pold_max = 1.5212338
den_err = 8.0216190e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5212780
Pold_max = 1.5212412
den_err = 7.2658365e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5212811
Pold_max = 1.5212479
den_err = 6.5857046e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5212841
Pold_max = 1.5212539
den_err = 5.9730631e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5212869
Pold_max = 1.5212593
den_err = 5.4207127e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5212895
Pold_max = 1.5212643
den_err = 4.9222909e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5212919
Pold_max = 1.5212688
den_err = 4.4721646e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5212941
Pold_max = 1.5212729
den_err = 4.0653387e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5212962
Pold_max = 1.5212767
den_err = 3.6973771e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5212982
Pold_max = 1.5212802
den_err = 3.3643339e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5213001
Pold_max = 1.5212834
den_err = 3.0626947e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5213019
Pold_max = 1.5212864
den_err = 2.7893251e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5213035
Pold_max = 1.5212891
den_err = 2.5414257e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5213051
Pold_max = 1.5212917
den_err = 2.3164938e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5213065
Pold_max = 1.5212940
den_err = 2.1122889e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5213079
Pold_max = 1.5212963
den_err = 1.9268034e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5213092
Pold_max = 1.5212983
den_err = 1.7582363e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5213105
Pold_max = 1.5213002
den_err = 1.6049704e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5213116
Pold_max = 1.5213020
den_err = 1.4655520e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5213127
Pold_max = 1.5213037
den_err = 1.3386737e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5213137
Pold_max = 1.5213053
den_err = 1.2231581e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5213147
Pold_max = 1.5213068
den_err = 1.1179444e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5213156
Pold_max = 1.5213082
den_err = 1.0220757e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5213165
Pold_max = 1.5213095
den_err = 9.3468880e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8170000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7760000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.70663
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3540000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.03460
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3370000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.284
actual force: n=  0 MOL[i].f[n]=  -0.073285627242
all forces: n= 

s=  0 force(s,n)=  (-0.073285627242-0j)
s=  1 force(s,n)=  (-0.0546960152374-0j)
actual force: n=  1 MOL[i].f[n]=  0.0612099678914
all forces: n= 

s=  0 force(s,n)=  (0.0612099678914-0j)
s=  1 force(s,n)=  (0.0387755294124-0j)
actual force: n=  2 MOL[i].f[n]=  0.0740351404601
all forces: n= 

s=  0 force(s,n)=  (0.0740351404601-0j)
s=  1 force(s,n)=  (0.0507605099455-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0123229898514
all forces: n= 

s=  0 force(s,n)=  (-0.0123229898514-0j)
s=  1 force(s,n)=  (-0.0035976810933-0j)
actual force: n=  4 MOL[i].f[n]=  -0.134588445269
all forces: n= 

s=  0 force(s,n)=  (-0.134588445269-0j)
s=  1 force(s,n)=  (-0.0664031093705-0j)
actual force: n=  5 MOL[i].f[n]=  0.00398777379788
all forces: n= 

s=  0 force(s,n)=  (0.00398777379788-0j)
s=  1 force(s,n)=  (0.00793502079038-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0144274062727
all forces: n= 

s=  0 force(s,n)=  (-0.0144274062727-0j)
s=  1 force(s,n)=  (-0.06264416882-0j)
actual force: n=  7 MOL[i].f[n]=  0.0864648189359
all forces: n= 

s=  0 force(s,n)=  (0.0864648189359-0j)
s=  1 force(s,n)=  (0.0134690578016-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0114818885066
all forces: n= 

s=  0 force(s,n)=  (-0.0114818885066-0j)
s=  1 force(s,n)=  (0.00749819853847-0j)
actual force: n=  9 MOL[i].f[n]=  0.0661951086563
all forces: n= 

s=  0 force(s,n)=  (0.0661951086563-0j)
s=  1 force(s,n)=  (0.0565990650624-0j)
actual force: n=  10 MOL[i].f[n]=  0.070073975022
all forces: n= 

s=  0 force(s,n)=  (0.070073975022-0j)
s=  1 force(s,n)=  (0.0799014008221-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0182293520725
all forces: n= 

s=  0 force(s,n)=  (-0.0182293520725-0j)
s=  1 force(s,n)=  (0.00338032140432-0j)
actual force: n=  12 MOL[i].f[n]=  -0.000185442126824
all forces: n= 

s=  0 force(s,n)=  (-0.000185442126824-0j)
s=  1 force(s,n)=  (-0.0410417620837-0j)
actual force: n=  13 MOL[i].f[n]=  0.00141975488889
all forces: n= 

s=  0 force(s,n)=  (0.00141975488889-0j)
s=  1 force(s,n)=  (-0.0322077205988-0j)
actual force: n=  14 MOL[i].f[n]=  0.0407556028378
all forces: n= 

s=  0 force(s,n)=  (0.0407556028378-0j)
s=  1 force(s,n)=  (0.0224738075162-0j)
actual force: n=  15 MOL[i].f[n]=  -0.104865760426
all forces: n= 

s=  0 force(s,n)=  (-0.104865760426-0j)
s=  1 force(s,n)=  (-0.0572593492931-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0517289660579
all forces: n= 

s=  0 force(s,n)=  (-0.0517289660579-0j)
s=  1 force(s,n)=  (-0.0010728460094-0j)
actual force: n=  17 MOL[i].f[n]=  0.0569684180495
all forces: n= 

s=  0 force(s,n)=  (0.0569684180495-0j)
s=  1 force(s,n)=  (0.056421631901-0j)
actual force: n=  18 MOL[i].f[n]=  0.0250517301421
all forces: n= 

s=  0 force(s,n)=  (0.0250517301421-0j)
s=  1 force(s,n)=  (0.026557570762-0j)
actual force: n=  19 MOL[i].f[n]=  0.0269256358131
all forces: n= 

s=  0 force(s,n)=  (0.0269256358131-0j)
s=  1 force(s,n)=  (0.0265234964183-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00134604705915
all forces: n= 

s=  0 force(s,n)=  (-0.00134604705915-0j)
s=  1 force(s,n)=  (-0.000328437036287-0j)
actual force: n=  21 MOL[i].f[n]=  0.00139619949917
all forces: n= 

s=  0 force(s,n)=  (0.00139619949917-0j)
s=  1 force(s,n)=  (0.00246374787376-0j)
actual force: n=  22 MOL[i].f[n]=  0.034080015326
all forces: n= 

s=  0 force(s,n)=  (0.034080015326-0j)
s=  1 force(s,n)=  (0.033826073144-0j)
actual force: n=  23 MOL[i].f[n]=  0.0253875228802
all forces: n= 

s=  0 force(s,n)=  (0.0253875228802-0j)
s=  1 force(s,n)=  (0.0277076624509-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0463339078958
all forces: n= 

s=  0 force(s,n)=  (-0.0463339078958-0j)
s=  1 force(s,n)=  (-0.0463721088068-0j)
actual force: n=  25 MOL[i].f[n]=  -0.052579539747
all forces: n= 

s=  0 force(s,n)=  (-0.052579539747-0j)
s=  1 force(s,n)=  (-0.0526178101809-0j)
actual force: n=  26 MOL[i].f[n]=  0.005462541621
all forces: n= 

s=  0 force(s,n)=  (0.005462541621-0j)
s=  1 force(s,n)=  (0.00562702144123-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0129290768472
all forces: n= 

s=  0 force(s,n)=  (-0.0129290768472-0j)
s=  1 force(s,n)=  (-0.0104734949107-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0231119184859
all forces: n= 

s=  0 force(s,n)=  (-0.0231119184859-0j)
s=  1 force(s,n)=  (-0.0269256724038-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0238074512405
all forces: n= 

s=  0 force(s,n)=  (-0.0238074512405-0j)
s=  1 force(s,n)=  (-0.022534277963-0j)
actual force: n=  30 MOL[i].f[n]=  0.103637331075
all forces: n= 

s=  0 force(s,n)=  (0.103637331075-0j)
s=  1 force(s,n)=  (0.106529272279-0j)
actual force: n=  31 MOL[i].f[n]=  -0.0265845907145
all forces: n= 

s=  0 force(s,n)=  (-0.0265845907145-0j)
s=  1 force(s,n)=  (-0.0291020154421-0j)
actual force: n=  32 MOL[i].f[n]=  -0.107979818678
all forces: n= 

s=  0 force(s,n)=  (-0.107979818678-0j)
s=  1 force(s,n)=  (-0.106366131712-0j)
actual force: n=  33 MOL[i].f[n]=  0.114978850751
all forces: n= 

s=  0 force(s,n)=  (0.114978850751-0j)
s=  1 force(s,n)=  (0.183493194024-0j)
actual force: n=  34 MOL[i].f[n]=  -0.035155636275
all forces: n= 

s=  0 force(s,n)=  (-0.035155636275-0j)
s=  1 force(s,n)=  (-0.0385278790263-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0631721499484
all forces: n= 

s=  0 force(s,n)=  (-0.0631721499484-0j)
s=  1 force(s,n)=  (-0.0112485772869-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0130244434524
all forces: n= 

s=  0 force(s,n)=  (-0.0130244434524-0j)
s=  1 force(s,n)=  (-0.0195965085798-0j)
actual force: n=  37 MOL[i].f[n]=  0.0104617077028
all forces: n= 

s=  0 force(s,n)=  (0.0104617077028-0j)
s=  1 force(s,n)=  (0.0104092781095-0j)
actual force: n=  38 MOL[i].f[n]=  0.0236845283966
all forces: n= 

s=  0 force(s,n)=  (0.0236845283966-0j)
s=  1 force(s,n)=  (0.0224403830781-0j)
actual force: n=  39 MOL[i].f[n]=  -0.103574397275
all forces: n= 

s=  0 force(s,n)=  (-0.103574397275-0j)
s=  1 force(s,n)=  (-0.208330468247-0j)
actual force: n=  40 MOL[i].f[n]=  0.166364013107
all forces: n= 

s=  0 force(s,n)=  (0.166364013107-0j)
s=  1 force(s,n)=  (0.170643263699-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0460463657258
all forces: n= 

s=  0 force(s,n)=  (-0.0460463657258-0j)
s=  1 force(s,n)=  (-0.0775192869859-0j)
actual force: n=  42 MOL[i].f[n]=  0.123522687107
all forces: n= 

s=  0 force(s,n)=  (0.123522687107-0j)
s=  1 force(s,n)=  (0.138549652747-0j)
actual force: n=  43 MOL[i].f[n]=  -0.129638231915
all forces: n= 

s=  0 force(s,n)=  (-0.129638231915-0j)
s=  1 force(s,n)=  (-0.131591081164-0j)
actual force: n=  44 MOL[i].f[n]=  0.00115437349953
all forces: n= 

s=  0 force(s,n)=  (0.00115437349953-0j)
s=  1 force(s,n)=  (0.00305900908153-0j)
actual force: n=  45 MOL[i].f[n]=  -0.117555267861
all forces: n= 

s=  0 force(s,n)=  (-0.117555267861-0j)
s=  1 force(s,n)=  (-0.0588985124545-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0467493279956
all forces: n= 

s=  0 force(s,n)=  (-0.0467493279956-0j)
s=  1 force(s,n)=  (-0.0280408132198-0j)
actual force: n=  47 MOL[i].f[n]=  0.0488803130792
all forces: n= 

s=  0 force(s,n)=  (0.0488803130792-0j)
s=  1 force(s,n)=  (0.0182050976308-0j)
actual force: n=  48 MOL[i].f[n]=  0.0656328593117
all forces: n= 

s=  0 force(s,n)=  (0.0656328593117-0j)
s=  1 force(s,n)=  (0.0330766290262-0j)
actual force: n=  49 MOL[i].f[n]=  0.0576491474525
all forces: n= 

s=  0 force(s,n)=  (0.0576491474525-0j)
s=  1 force(s,n)=  (0.0609449873622-0j)
actual force: n=  50 MOL[i].f[n]=  0.0394025844537
all forces: n= 

s=  0 force(s,n)=  (0.0394025844537-0j)
s=  1 force(s,n)=  (0.0367188457624-0j)
actual force: n=  51 MOL[i].f[n]=  -0.110437708473
all forces: n= 

s=  0 force(s,n)=  (-0.110437708473-0j)
s=  1 force(s,n)=  (-0.116361811654-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0412909281276
all forces: n= 

s=  0 force(s,n)=  (-0.0412909281276-0j)
s=  1 force(s,n)=  (-0.0496770750029-0j)
actual force: n=  53 MOL[i].f[n]=  0.0402085669812
all forces: n= 

s=  0 force(s,n)=  (0.0402085669812-0j)
s=  1 force(s,n)=  (0.0658226171763-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0387673375885
all forces: n= 

s=  0 force(s,n)=  (-0.0387673375885-0j)
s=  1 force(s,n)=  (-0.0335757216839-0j)
actual force: n=  55 MOL[i].f[n]=  0.00887870105751
all forces: n= 

s=  0 force(s,n)=  (0.00887870105751-0j)
s=  1 force(s,n)=  (0.00529311835389-0j)
actual force: n=  56 MOL[i].f[n]=  -0.042441890026
all forces: n= 

s=  0 force(s,n)=  (-0.042441890026-0j)
s=  1 force(s,n)=  (-0.0566824759332-0j)
actual force: n=  57 MOL[i].f[n]=  0.0269706625444
all forces: n= 

s=  0 force(s,n)=  (0.0269706625444-0j)
s=  1 force(s,n)=  (0.0279247934422-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0190396353525
all forces: n= 

s=  0 force(s,n)=  (-0.0190396353525-0j)
s=  1 force(s,n)=  (-0.0198447318166-0j)
actual force: n=  59 MOL[i].f[n]=  0.0158806792054
all forces: n= 

s=  0 force(s,n)=  (0.0158806792054-0j)
s=  1 force(s,n)=  (0.0142839504119-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0899265919344
all forces: n= 

s=  0 force(s,n)=  (-0.0899265919344-0j)
s=  1 force(s,n)=  (-0.0558129513426-0j)
actual force: n=  61 MOL[i].f[n]=  0.0543856420331
all forces: n= 

s=  0 force(s,n)=  (0.0543856420331-0j)
s=  1 force(s,n)=  (0.0472468704927-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0831549033822
all forces: n= 

s=  0 force(s,n)=  (-0.0831549033822-0j)
s=  1 force(s,n)=  (-0.0858699007497-0j)
actual force: n=  63 MOL[i].f[n]=  0.0136800654768
all forces: n= 

s=  0 force(s,n)=  (0.0136800654768-0j)
s=  1 force(s,n)=  (0.0143190834753-0j)
actual force: n=  64 MOL[i].f[n]=  0.0308563272088
all forces: n= 

s=  0 force(s,n)=  (0.0308563272088-0j)
s=  1 force(s,n)=  (0.0326838437694-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0257654589336
all forces: n= 

s=  0 force(s,n)=  (-0.0257654589336-0j)
s=  1 force(s,n)=  (-0.0254163314972-0j)
actual force: n=  66 MOL[i].f[n]=  0.153623957891
all forces: n= 

s=  0 force(s,n)=  (0.153623957891-0j)
s=  1 force(s,n)=  (0.135519262397-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0391281642193
all forces: n= 

s=  0 force(s,n)=  (-0.0391281642193-0j)
s=  1 force(s,n)=  (-0.034944305016-0j)
actual force: n=  68 MOL[i].f[n]=  0.0299818863674
all forces: n= 

s=  0 force(s,n)=  (0.0299818863674-0j)
s=  1 force(s,n)=  (0.0260982198615-0j)
actual force: n=  69 MOL[i].f[n]=  0.0295453603327
all forces: n= 

s=  0 force(s,n)=  (0.0295453603327-0j)
s=  1 force(s,n)=  (0.0301361270943-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00637382668423
all forces: n= 

s=  0 force(s,n)=  (-0.00637382668423-0j)
s=  1 force(s,n)=  (-0.00728202838613-0j)
actual force: n=  71 MOL[i].f[n]=  0.00213514180131
all forces: n= 

s=  0 force(s,n)=  (0.00213514180131-0j)
s=  1 force(s,n)=  (0.00184853707781-0j)
actual force: n=  72 MOL[i].f[n]=  0.0138923299779
all forces: n= 

s=  0 force(s,n)=  (0.0138923299779-0j)
s=  1 force(s,n)=  (0.0138380071349-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00926260807839
all forces: n= 

s=  0 force(s,n)=  (-0.00926260807839-0j)
s=  1 force(s,n)=  (-0.00829197082703-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00788959650026
all forces: n= 

s=  0 force(s,n)=  (-0.00788959650026-0j)
s=  1 force(s,n)=  (-0.00765153667514-0j)
actual force: n=  75 MOL[i].f[n]=  -0.000491185519487
all forces: n= 

s=  0 force(s,n)=  (-0.000491185519487-0j)
s=  1 force(s,n)=  (-0.000345851112606-0j)
actual force: n=  76 MOL[i].f[n]=  0.00646211248333
all forces: n= 

s=  0 force(s,n)=  (0.00646211248333-0j)
s=  1 force(s,n)=  (0.00681213907997-0j)
actual force: n=  77 MOL[i].f[n]=  0.023389848642
all forces: n= 

s=  0 force(s,n)=  (0.023389848642-0j)
s=  1 force(s,n)=  (0.0233361217711-0j)
half  4.31421341545 -0.915087790273 -0.0123229898514 -113.567032002
end  4.31421341545 -1.03831768879 -0.0123229898514 0.217718043863
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.31421341545 -1.03831768879 -0.0123229898514
n= 0 D(0,1,n)=  10.1336972844
n= 1 D(0,1,n)=  0.423274833148
n= 2 D(0,1,n)=  2.39981965611
n= 3 D(0,1,n)=  -0.26356921939
n= 4 D(0,1,n)=  2.631472792
n= 5 D(0,1,n)=  0.543152402133
n= 6 D(0,1,n)=  2.01584210555
n= 7 D(0,1,n)=  -1.58400341015
n= 8 D(0,1,n)=  -5.12116062647
n= 9 D(0,1,n)=  2.34317677413
n= 10 D(0,1,n)=  6.27831900106
n= 11 D(0,1,n)=  7.00173294497
n= 12 D(0,1,n)=  -2.19872279594
n= 13 D(0,1,n)=  -3.1326518632
n= 14 D(0,1,n)=  -1.51903175833
n= 15 D(0,1,n)=  -9.11635034704
n= 16 D(0,1,n)=  5.22685142475
n= 17 D(0,1,n)=  -0.294333275929
n= 18 D(0,1,n)=  -2.41515942697
n= 19 D(0,1,n)=  -1.86664398297
n= 20 D(0,1,n)=  -1.10573072982
n= 21 D(0,1,n)=  -0.301626602265
n= 22 D(0,1,n)=  -2.18980188337
n= 23 D(0,1,n)=  0.821865252015
n= 24 D(0,1,n)=  0.117568589141
n= 25 D(0,1,n)=  -2.26723707767
n= 26 D(0,1,n)=  -1.22223710379
n= 27 D(0,1,n)=  0.23231719671
n= 28 D(0,1,n)=  -2.06645021717
n= 29 D(0,1,n)=  0.103365674521
n= 30 D(0,1,n)=  0.678391444813
n= 31 D(0,1,n)=  0.321680289895
n= 32 D(0,1,n)=  -2.23925144566
n= 33 D(0,1,n)=  -0.187345924735
n= 34 D(0,1,n)=  -1.70236278837
n= 35 D(0,1,n)=  -5.28540105847
n= 36 D(0,1,n)=  -0.901101406932
n= 37 D(0,1,n)=  -1.17057894374
n= 38 D(0,1,n)=  0.0350516076351
n= 39 D(0,1,n)=  -0.877520656027
n= 40 D(0,1,n)=  -1.32592660113
n= 41 D(0,1,n)=  4.04074688976
n= 42 D(0,1,n)=  1.17776353226
n= 43 D(0,1,n)=  2.11935494924
n= 44 D(0,1,n)=  -1.63167506294
n= 45 D(0,1,n)=  5.36285231113
n= 46 D(0,1,n)=  -0.734945605221
n= 47 D(0,1,n)=  -0.692446479843
n= 48 D(0,1,n)=  -4.39134941706
n= 49 D(0,1,n)=  -0.176146077451
n= 50 D(0,1,n)=  -5.38595479909
n= 51 D(0,1,n)=  1.75388590964
n= 52 D(0,1,n)=  1.14484323595
n= 53 D(0,1,n)=  0.317051609396
n= 54 D(0,1,n)=  -5.73208940001
n= 55 D(0,1,n)=  2.20577941088
n= 56 D(0,1,n)=  9.72968057028
n= 57 D(0,1,n)=  2.36731827448
n= 58 D(0,1,n)=  -0.472108915258
n= 59 D(0,1,n)=  2.30144636994
n= 60 D(0,1,n)=  -1.90192512178
n= 61 D(0,1,n)=  -0.411129162331
n= 62 D(0,1,n)=  0.0633777770169
n= 63 D(0,1,n)=  -1.04030879622
n= 64 D(0,1,n)=  -0.620432101104
n= 65 D(0,1,n)=  -0.776143837564
n= 66 D(0,1,n)=  3.9218063736
n= 67 D(0,1,n)=  -1.02063427284
n= 68 D(0,1,n)=  -0.00286531409265
n= 69 D(0,1,n)=  -1.78658856286
n= 70 D(0,1,n)=  0.514117545397
n= 71 D(0,1,n)=  -1.80829429022
n= 72 D(0,1,n)=  0.0243627305084
n= 73 D(0,1,n)=  -0.016027566119
n= 74 D(0,1,n)=  0.0458071585762
n= 75 D(0,1,n)=  0.984675150886
n= 76 D(0,1,n)=  -0.108613014194
n= 77 D(0,1,n)=  -0.318572130146
v=  [-0.00025701268809393782, -0.00026304559508255132, 0.00032441192025353986, -5.3052400792789825e-05, -0.00011694518327635779, -0.00040789367129785031, -0.00082074560606672133, 0.00015810270686867202, 0.00026557673097108759, 0.00028872814315354498, -3.2866811474470349e-05, -0.00039865714089535513, 4.1941357171360038e-05, -0.0012079696507197402, -0.00080282843267049113, -0.00012167337779625725, 0.00067114707800330095, 0.00023513814157599886, 0.00025200345658617717, 0.0022530279816387103, 0.0020911709491103383, -0.0019047827897382258, 0.0022972313493287082, 0.00031140558747996767, 0.0022091827725510193, -0.0018280130334540827, 0.0047862471648233394, -0.0012060549434276852, -0.0028510217208540319, -0.00069763884890077605, -0.00061623469201221924, 0.00026071647251060364, -0.0014638257146428486, 0.0010238179333956674, 0.00029525502095017889, -0.00036204496107424515, -0.0011103063782071461, 0.00059372471617834526, 0.00088197124466203841, 0.00023349876516466804, -0.00013112007054966686, 0.00025740910890906135, 0.0029686543190941836, 0.00035883804546176705, -0.00054314436773671376, 0.00013399878799479162, 0.00077222326409411804, -0.00024828120477029652, -0.00071139926879136583, 0.00030918365093140278, -0.00049260456805790746, 0.00036957076973500783, -0.0008962938903421991, 0.0006654213647249175, -0.00047270826658686582, 0.0010476789548206319, -6.5336627491966346e-05, 0.00016507480144219291, -0.0031764400989612788, 0.00022846350746257488, 6.2644475196707635e-06, 0.00049018055726172136, 0.00078672882985959217, 0.0011728295313776266, -0.0034348870484434708, 0.00079698505902948058, -9.5801992969918461e-05, -0.0006056223802639463, -0.00031276109313268949, -0.0020005477081046275, -3.8952229607999229e-05, -0.00066784852015658552, 0.00098182776554840982, -0.0004993388208443068, 0.00057410882110843888, 0.0017770742950592381, -9.7671232071474228e-05, 0.00053131661417324806]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999828
Pold_max = 1.9999729
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999729
den_err = 1.9999323
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999931
Pold_max = 1.9999828
den_err = 1.9999591
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999967
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999938
Pold_max = 1.9999931
den_err = 1.9999969
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999938
Pold_max = 1.9999938
den_err = 1.9999963
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999855
Pold_max = 1.9999998
den_err = 0.39999925
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999217
Pold_max = 1.6005136
den_err = 0.31999507
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9137464
Pold_max = 1.5479703
den_err = 0.25598406
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5460308
Pold_max = 1.4646719
den_err = 0.18657291
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5314031
Pold_max = 1.4048044
den_err = 0.13560504
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5200222
Pold_max = 1.3486288
den_err = 0.11123485
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5144487
Pold_max = 1.3612197
den_err = 0.090504662
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5118794
Pold_max = 1.3926811
den_err = 0.073319112
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5102845
Pold_max = 1.4170346
den_err = 0.059251182
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5093271
Pold_max = 1.4360035
den_err = 0.047813729
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5087883
Pold_max = 1.4508597
den_err = 0.038551402
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5085227
Pold_max = 1.4625532
den_err = 0.031068296
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5084331
Pold_max = 1.4718002
den_err = 0.025031521
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5084543
Pold_max = 1.4791447
den_err = 0.020166036
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5085421
Pold_max = 1.4850024
den_err = 0.016246844
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5086671
Pold_max = 1.4896928
den_err = 0.013090987
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5088099
Pold_max = 1.4934626
den_err = 0.010550255
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5089577
Pold_max = 1.4965035
den_err = 0.0085048801
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5091025
Pold_max = 1.4989648
den_err = 0.0068800221
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5092394
Pold_max = 1.5009634
den_err = 0.0059322031
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5093658
Pold_max = 1.5025912
den_err = 0.0051139864
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5094804
Pold_max = 1.5039208
den_err = 0.0044101505
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5095830
Pold_max = 1.5050098
den_err = 0.0038061231
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5096739
Pold_max = 1.5059040
den_err = 0.0032884833
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5097536
Pold_max = 1.5066398
den_err = 0.0028451775
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5098232
Pold_max = 1.5072466
den_err = 0.0024655655
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5098835
Pold_max = 1.5077480
den_err = 0.0021403693
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5099355
Pold_max = 1.5081630
den_err = 0.0018615706
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5099802
Pold_max = 1.5085071
den_err = 0.0016222855
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5100185
Pold_max = 1.5087928
den_err = 0.0014166324
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5100512
Pold_max = 1.5090303
den_err = 0.0012396040
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5100790
Pold_max = 1.5092279
den_err = 0.0010869476
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5101027
Pold_max = 1.5093926
den_err = 0.00095505822
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5101227
Pold_max = 1.5095299
den_err = 0.00084088260
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5101397
Pold_max = 1.5096444
den_err = 0.00074183628
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5101541
Pold_max = 1.5097401
den_err = 0.00065573166
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5101663
Pold_max = 1.5098200
den_err = 0.00058071641
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5101766
Pold_max = 1.5098868
den_err = 0.00051522097
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5101852
Pold_max = 1.5099427
den_err = 0.00045791411
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5101926
Pold_max = 1.5099895
den_err = 0.00040766536
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5101988
Pold_max = 1.5100286
den_err = 0.00036351331
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5102041
Pold_max = 1.5100614
den_err = 0.00032463903
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5102086
Pold_max = 1.5100889
den_err = 0.00029034372
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5102125
Pold_max = 1.5101120
den_err = 0.00026002990
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5102158
Pold_max = 1.5101313
den_err = 0.00023318573
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5102186
Pold_max = 1.5101475
den_err = 0.00020937179
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5102210
Pold_max = 1.5101612
den_err = 0.00018821003
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5102232
Pold_max = 1.5101727
den_err = 0.00016937445
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5102251
Pold_max = 1.5101823
den_err = 0.00015258335
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5102267
Pold_max = 1.5101905
den_err = 0.00013759270
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5102282
Pold_max = 1.5101974
den_err = 0.00012419068
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5102295
Pold_max = 1.5102033
den_err = 0.00011219300
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5102308
Pold_max = 1.5102083
den_err = 0.00010143896
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5102319
Pold_max = 1.5102125
den_err = 9.1788147e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5102329
Pold_max = 1.5102162
den_err = 8.3117584e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5102338
Pold_max = 1.5102193
den_err = 7.5319375e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5102347
Pold_max = 1.5102220
den_err = 6.8298651e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5102356
Pold_max = 1.5102244
den_err = 6.1971839e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5102364
Pold_max = 1.5102265
den_err = 5.6265183e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5102371
Pold_max = 1.5102283
den_err = 5.1113469e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5102378
Pold_max = 1.5102299
den_err = 4.6458944e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5102385
Pold_max = 1.5102313
den_err = 4.2250374e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5102392
Pold_max = 1.5102326
den_err = 3.8442240e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5102398
Pold_max = 1.5102338
den_err = 3.4994039e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5102405
Pold_max = 1.5102349
den_err = 3.1869681e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5102410
Pold_max = 1.5102359
den_err = 2.9036964e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5102416
Pold_max = 1.5102368
den_err = 2.6467119e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5102422
Pold_max = 1.5102376
den_err = 2.4134414e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5102427
Pold_max = 1.5102384
den_err = 2.2015804e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5102432
Pold_max = 1.5102392
den_err = 2.0090630e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5102437
Pold_max = 1.5102399
den_err = 1.8340353e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5102442
Pold_max = 1.5102406
den_err = 1.6748318e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5102447
Pold_max = 1.5102412
den_err = 1.5299550e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5102451
Pold_max = 1.5102418
den_err = 1.3980572e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5102456
Pold_max = 1.5102424
den_err = 1.2779246e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5102460
Pold_max = 1.5102429
den_err = 1.1684627e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5102464
Pold_max = 1.5102435
den_err = 1.0686845e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5102468
Pold_max = 1.5102440
den_err = 9.7769862e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7710000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7280000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.06640
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Excited states energies and forces, time = 3.3070000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -510.38948
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3080000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.114
actual force: n=  0 MOL[i].f[n]=  -0.0407036539492
all forces: n= 

s=  0 force(s,n)=  (-0.0407036539492-0j)
s=  1 force(s,n)=  (-0.0259896189809-0j)
actual force: n=  1 MOL[i].f[n]=  0.0896532495932
all forces: n= 

s=  0 force(s,n)=  (0.0896532495932-0j)
s=  1 force(s,n)=  (0.0693972932153-0j)
actual force: n=  2 MOL[i].f[n]=  0.0765270860045
all forces: n= 

s=  0 force(s,n)=  (0.0765270860045-0j)
s=  1 force(s,n)=  (0.058701867661-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0309742386016
all forces: n= 

s=  0 force(s,n)=  (-0.0309742386016-0j)
s=  1 force(s,n)=  (-0.0148903588575-0j)
actual force: n=  4 MOL[i].f[n]=  -0.109132220392
all forces: n= 

s=  0 force(s,n)=  (-0.109132220392-0j)
s=  1 force(s,n)=  (-0.0397737670236-0j)
actual force: n=  5 MOL[i].f[n]=  0.0350790241648
all forces: n= 

s=  0 force(s,n)=  (0.0350790241648-0j)
s=  1 force(s,n)=  (0.0350684858759-0j)
actual force: n=  6 MOL[i].f[n]=  0.0161734796574
all forces: n= 

s=  0 force(s,n)=  (0.0161734796574-0j)
s=  1 force(s,n)=  (-0.035966640476-0j)
actual force: n=  7 MOL[i].f[n]=  0.0846841840805
all forces: n= 

s=  0 force(s,n)=  (0.0846841840805-0j)
s=  1 force(s,n)=  (0.0119509775364-0j)
actual force: n=  8 MOL[i].f[n]=  -0.039528999385
all forces: n= 

s=  0 force(s,n)=  (-0.039528999385-0j)
s=  1 force(s,n)=  (-0.0169335195122-0j)
actual force: n=  9 MOL[i].f[n]=  0.0685528432411
all forces: n= 

s=  0 force(s,n)=  (0.0685528432411-0j)
s=  1 force(s,n)=  (0.0610226163291-0j)
actual force: n=  10 MOL[i].f[n]=  0.0721844495442
all forces: n= 

s=  0 force(s,n)=  (0.0721844495442-0j)
s=  1 force(s,n)=  (0.0805209285401-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0128991813062
all forces: n= 

s=  0 force(s,n)=  (-0.0128991813062-0j)
s=  1 force(s,n)=  (0.00281834343452-0j)
actual force: n=  12 MOL[i].f[n]=  0.00670130767859
all forces: n= 

s=  0 force(s,n)=  (0.00670130767859-0j)
s=  1 force(s,n)=  (-0.0379887413184-0j)
actual force: n=  13 MOL[i].f[n]=  0.00461701705005
all forces: n= 

s=  0 force(s,n)=  (0.00461701705005-0j)
s=  1 force(s,n)=  (-0.0315255910557-0j)
actual force: n=  14 MOL[i].f[n]=  0.0369008720715
all forces: n= 

s=  0 force(s,n)=  (0.0369008720715-0j)
s=  1 force(s,n)=  (0.0219298694511-0j)
actual force: n=  15 MOL[i].f[n]=  -0.106917760963
all forces: n= 

s=  0 force(s,n)=  (-0.106917760963-0j)
s=  1 force(s,n)=  (-0.0577992256138-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0839951492574
all forces: n= 

s=  0 force(s,n)=  (-0.0839951492574-0j)
s=  1 force(s,n)=  (-0.032975653332-0j)
actual force: n=  17 MOL[i].f[n]=  0.0309111579753
all forces: n= 

s=  0 force(s,n)=  (0.0309111579753-0j)
s=  1 force(s,n)=  (0.0277427627203-0j)
actual force: n=  18 MOL[i].f[n]=  0.00255410415251
all forces: n= 

s=  0 force(s,n)=  (0.00255410415251-0j)
s=  1 force(s,n)=  (0.00401305972001-0j)
actual force: n=  19 MOL[i].f[n]=  0.00713945473203
all forces: n= 

s=  0 force(s,n)=  (0.00713945473203-0j)
s=  1 force(s,n)=  (0.00698633399524-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00316159301547
all forces: n= 

s=  0 force(s,n)=  (-0.00316159301547-0j)
s=  1 force(s,n)=  (-0.00232785082762-0j)
actual force: n=  21 MOL[i].f[n]=  0.00262412272011
all forces: n= 

s=  0 force(s,n)=  (0.00262412272011-0j)
s=  1 force(s,n)=  (0.00333894024816-0j)
actual force: n=  22 MOL[i].f[n]=  0.00393984176861
all forces: n= 

s=  0 force(s,n)=  (0.00393984176861-0j)
s=  1 force(s,n)=  (0.00401722088666-0j)
actual force: n=  23 MOL[i].f[n]=  0.00356030239438
all forces: n= 

s=  0 force(s,n)=  (0.00356030239438-0j)
s=  1 force(s,n)=  (0.00570607373785-0j)
actual force: n=  24 MOL[i].f[n]=  -0.045015548476
all forces: n= 

s=  0 force(s,n)=  (-0.045015548476-0j)
s=  1 force(s,n)=  (-0.0451112994141-0j)
actual force: n=  25 MOL[i].f[n]=  -0.052378984919
all forces: n= 

s=  0 force(s,n)=  (-0.052378984919-0j)
s=  1 force(s,n)=  (-0.0524819992335-0j)
actual force: n=  26 MOL[i].f[n]=  0.00327690007178
all forces: n= 

s=  0 force(s,n)=  (0.00327690007178-0j)
s=  1 force(s,n)=  (0.00355831961699-0j)
actual force: n=  27 MOL[i].f[n]=  -0.010126520286
all forces: n= 

s=  0 force(s,n)=  (-0.010126520286-0j)
s=  1 force(s,n)=  (-0.00772018375858-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00683372267465
all forces: n= 

s=  0 force(s,n)=  (-0.00683372267465-0j)
s=  1 force(s,n)=  (-0.0105660575846-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0112469452153
all forces: n= 

s=  0 force(s,n)=  (-0.0112469452153-0j)
s=  1 force(s,n)=  (-0.00992642734572-0j)
actual force: n=  30 MOL[i].f[n]=  0.0904841659335
all forces: n= 

s=  0 force(s,n)=  (0.0904841659335-0j)
s=  1 force(s,n)=  (0.0936220578053-0j)
actual force: n=  31 MOL[i].f[n]=  -0.019694108608
all forces: n= 

s=  0 force(s,n)=  (-0.019694108608-0j)
s=  1 force(s,n)=  (-0.0224473016834-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0935130330504
all forces: n= 

s=  0 force(s,n)=  (-0.0935130330504-0j)
s=  1 force(s,n)=  (-0.0918414945338-0j)
actual force: n=  33 MOL[i].f[n]=  0.0954786753081
all forces: n= 

s=  0 force(s,n)=  (0.0954786753081-0j)
s=  1 force(s,n)=  (0.16256301637-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0311298105746
all forces: n= 

s=  0 force(s,n)=  (-0.0311298105746-0j)
s=  1 force(s,n)=  (-0.0343563030352-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0385604664971
all forces: n= 

s=  0 force(s,n)=  (-0.0385604664971-0j)
s=  1 force(s,n)=  (0.00989690251152-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0116653714481
all forces: n= 

s=  0 force(s,n)=  (-0.0116653714481-0j)
s=  1 force(s,n)=  (-0.018169238344-0j)
actual force: n=  37 MOL[i].f[n]=  0.00672132630867
all forces: n= 

s=  0 force(s,n)=  (0.00672132630867-0j)
s=  1 force(s,n)=  (0.00613105989139-0j)
actual force: n=  38 MOL[i].f[n]=  0.0234114620445
all forces: n= 

s=  0 force(s,n)=  (0.0234114620445-0j)
s=  1 force(s,n)=  (0.0223006411835-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0895001228983
all forces: n= 

s=  0 force(s,n)=  (-0.0895001228983-0j)
s=  1 force(s,n)=  (-0.191283609573-0j)
actual force: n=  40 MOL[i].f[n]=  0.141429932357
all forces: n= 

s=  0 force(s,n)=  (0.141429932357-0j)
s=  1 force(s,n)=  (0.148304913045-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0461391446855
all forces: n= 

s=  0 force(s,n)=  (-0.0461391446855-0j)
s=  1 force(s,n)=  (-0.0728226962093-0j)
actual force: n=  42 MOL[i].f[n]=  0.104189373817
all forces: n= 

s=  0 force(s,n)=  (0.104189373817-0j)
s=  1 force(s,n)=  (0.118939103971-0j)
actual force: n=  43 MOL[i].f[n]=  -0.101914745365
all forces: n= 

s=  0 force(s,n)=  (-0.101914745365-0j)
s=  1 force(s,n)=  (-0.104488447641-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00552920100595
all forces: n= 

s=  0 force(s,n)=  (-0.00552920100595-0j)
s=  1 force(s,n)=  (-0.00373928636121-0j)
actual force: n=  45 MOL[i].f[n]=  -0.125840857082
all forces: n= 

s=  0 force(s,n)=  (-0.125840857082-0j)
s=  1 force(s,n)=  (-0.0685212275004-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0563049378314
all forces: n= 

s=  0 force(s,n)=  (-0.0563049378314-0j)
s=  1 force(s,n)=  (-0.0392567625148-0j)
actual force: n=  47 MOL[i].f[n]=  0.0683245087158
all forces: n= 

s=  0 force(s,n)=  (0.0683245087158-0j)
s=  1 force(s,n)=  (0.0334388952921-0j)
actual force: n=  48 MOL[i].f[n]=  0.0881080838382
all forces: n= 

s=  0 force(s,n)=  (0.0881080838382-0j)
s=  1 force(s,n)=  (0.0549273947431-0j)
actual force: n=  49 MOL[i].f[n]=  0.052807378224
all forces: n= 

s=  0 force(s,n)=  (0.052807378224-0j)
s=  1 force(s,n)=  (0.0569372661624-0j)
actual force: n=  50 MOL[i].f[n]=  0.0667731469826
all forces: n= 

s=  0 force(s,n)=  (0.0667731469826-0j)
s=  1 force(s,n)=  (0.0664309488348-0j)
actual force: n=  51 MOL[i].f[n]=  -0.103953184637
all forces: n= 

s=  0 force(s,n)=  (-0.103953184637-0j)
s=  1 force(s,n)=  (-0.110479614454-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0448179324973
all forces: n= 

s=  0 force(s,n)=  (-0.0448179324973-0j)
s=  1 force(s,n)=  (-0.0542624869167-0j)
actual force: n=  53 MOL[i].f[n]=  0.0324781220924
all forces: n= 

s=  0 force(s,n)=  (0.0324781220924-0j)
s=  1 force(s,n)=  (0.061449850184-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0519960425543
all forces: n= 

s=  0 force(s,n)=  (-0.0519960425543-0j)
s=  1 force(s,n)=  (-0.0463409316075-0j)
actual force: n=  55 MOL[i].f[n]=  0.00508589119704
all forces: n= 

s=  0 force(s,n)=  (0.00508589119704-0j)
s=  1 force(s,n)=  (0.00244716415808-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0496577338751
all forces: n= 

s=  0 force(s,n)=  (-0.0496577338751-0j)
s=  1 force(s,n)=  (-0.0669310902236-0j)
actual force: n=  57 MOL[i].f[n]=  0.0181319191817
all forces: n= 

s=  0 force(s,n)=  (0.0181319191817-0j)
s=  1 force(s,n)=  (0.0191132748553-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0117887998613
all forces: n= 

s=  0 force(s,n)=  (-0.0117887998613-0j)
s=  1 force(s,n)=  (-0.0135157282118-0j)
actual force: n=  59 MOL[i].f[n]=  -0.00427741931916
all forces: n= 

s=  0 force(s,n)=  (-0.00427741931916-0j)
s=  1 force(s,n)=  (-0.00567489699194-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0832731562659
all forces: n= 

s=  0 force(s,n)=  (-0.0832731562659-0j)
s=  1 force(s,n)=  (-0.0508489618988-0j)
actual force: n=  61 MOL[i].f[n]=  0.0477020469692
all forces: n= 

s=  0 force(s,n)=  (0.0477020469692-0j)
s=  1 force(s,n)=  (0.0424836397899-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0932696231925
all forces: n= 

s=  0 force(s,n)=  (-0.0932696231925-0j)
s=  1 force(s,n)=  (-0.0973771858255-0j)
actual force: n=  63 MOL[i].f[n]=  -0.00708905600068
all forces: n= 

s=  0 force(s,n)=  (-0.00708905600068-0j)
s=  1 force(s,n)=  (-0.0065424387849-0j)
actual force: n=  64 MOL[i].f[n]=  0.043962607493
all forces: n= 

s=  0 force(s,n)=  (0.043962607493-0j)
s=  1 force(s,n)=  (0.0456999614806-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0357726055902
all forces: n= 

s=  0 force(s,n)=  (-0.0357726055902-0j)
s=  1 force(s,n)=  (-0.0354289310149-0j)
actual force: n=  66 MOL[i].f[n]=  0.168800175636
all forces: n= 

s=  0 force(s,n)=  (0.168800175636-0j)
s=  1 force(s,n)=  (0.154114275878-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0308364146835
all forces: n= 

s=  0 force(s,n)=  (-0.0308364146835-0j)
s=  1 force(s,n)=  (-0.028000300157-0j)
actual force: n=  68 MOL[i].f[n]=  0.0257122448641
all forces: n= 

s=  0 force(s,n)=  (0.0257122448641-0j)
s=  1 force(s,n)=  (0.023635118506-0j)
actual force: n=  69 MOL[i].f[n]=  0.0481654841977
all forces: n= 

s=  0 force(s,n)=  (0.0481654841977-0j)
s=  1 force(s,n)=  (0.0488228782605-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00706621939266
all forces: n= 

s=  0 force(s,n)=  (-0.00706621939266-0j)
s=  1 force(s,n)=  (-0.00787336141057-0j)
actual force: n=  71 MOL[i].f[n]=  0.00785641565676
all forces: n= 

s=  0 force(s,n)=  (0.00785641565676-0j)
s=  1 force(s,n)=  (0.00766862869991-0j)
actual force: n=  72 MOL[i].f[n]=  0.0112847689444
all forces: n= 

s=  0 force(s,n)=  (0.0112847689444-0j)
s=  1 force(s,n)=  (0.0111739052337-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00844146933506
all forces: n= 

s=  0 force(s,n)=  (-0.00844146933506-0j)
s=  1 force(s,n)=  (-0.00782541897102-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00895315444265
all forces: n= 

s=  0 force(s,n)=  (-0.00895315444265-0j)
s=  1 force(s,n)=  (-0.00888942229617-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0141929911444
all forces: n= 

s=  0 force(s,n)=  (-0.0141929911444-0j)
s=  1 force(s,n)=  (-0.0139984328326-0j)
actual force: n=  76 MOL[i].f[n]=  0.0044071360739
all forces: n= 

s=  0 force(s,n)=  (0.0044071360739-0j)
s=  1 force(s,n)=  (0.00447242007052-0j)
actual force: n=  77 MOL[i].f[n]=  0.0316978575422
all forces: n= 

s=  0 force(s,n)=  (0.0316978575422-0j)
s=  1 force(s,n)=  (0.0315460934323-0j)
half  4.31315236743 -1.1615475873 -0.0309742386016 -113.574147111
end  4.31315236743 -1.47128997332 -0.0309742386016 0.224336637914
Hopping probability matrix = 

     0.93537871    0.064621293
   0.0067178492     0.99328215
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.31315236743 -1.46013161692 -0.0309742386016
n= 0 D(0,1,n)=  -3.00703694966
n= 1 D(0,1,n)=  0.499407926381
n= 2 D(0,1,n)=  -1.58866722536
n= 3 D(0,1,n)=  0.401956322651
n= 4 D(0,1,n)=  -1.94544965253
n= 5 D(0,1,n)=  3.2442126028
n= 6 D(0,1,n)=  -2.72038882312
n= 7 D(0,1,n)=  -1.28452769872
n= 8 D(0,1,n)=  0.578210864634
n= 9 D(0,1,n)=  3.76541159155
n= 10 D(0,1,n)=  -2.27011002328
n= 11 D(0,1,n)=  -0.629707493008
n= 12 D(0,1,n)=  -8.07293474066
n= 13 D(0,1,n)=  -0.316589027913
n= 14 D(0,1,n)=  1.70101282784
n= 15 D(0,1,n)=  10.1597328024
n= 16 D(0,1,n)=  -0.0262760937526
n= 17 D(0,1,n)=  -0.818009221318
n= 18 D(0,1,n)=  -1.74760071999
n= 19 D(0,1,n)=  -1.60992965469
n= 20 D(0,1,n)=  -1.28437662135
n= 21 D(0,1,n)=  -0.633204436439
n= 22 D(0,1,n)=  1.5127778274
n= 23 D(0,1,n)=  0.0390177216038
n= 24 D(0,1,n)=  -0.000574132820089
n= 25 D(0,1,n)=  2.21781273009
n= 26 D(0,1,n)=  1.15034572678
n= 27 D(0,1,n)=  0.0211759734224
n= 28 D(0,1,n)=  1.14778396076
n= 29 D(0,1,n)=  -0.139101002022
n= 30 D(0,1,n)=  -0.102494394192
n= 31 D(0,1,n)=  0.495974785194
n= 32 D(0,1,n)=  -0.682651400623
n= 33 D(0,1,n)=  2.31890753408
n= 34 D(0,1,n)=  -0.0259114142963
n= 35 D(0,1,n)=  -4.13185463124
n= 36 D(0,1,n)=  -1.08090869237
n= 37 D(0,1,n)=  -0.702738659226
n= 38 D(0,1,n)=  0.487538431938
n= 39 D(0,1,n)=  7.04727392268
n= 40 D(0,1,n)=  0.888928160949
n= 41 D(0,1,n)=  2.29750157501
n= 42 D(0,1,n)=  0.508216236221
n= 43 D(0,1,n)=  1.87914554258
n= 44 D(0,1,n)=  -0.502150927197
n= 45 D(0,1,n)=  -3.27011526451
n= 46 D(0,1,n)=  0.756870221175
n= 47 D(0,1,n)=  -1.77727991062
n= 48 D(0,1,n)=  -2.43729838148
n= 49 D(0,1,n)=  -2.89224592498
n= 50 D(0,1,n)=  5.73375542806
n= 51 D(0,1,n)=  1.55295115355
n= 52 D(0,1,n)=  -0.816010257633
n= 53 D(0,1,n)=  -0.321327240396
n= 54 D(0,1,n)=  -3.44771493768
n= 55 D(0,1,n)=  -1.60386485323
n= 56 D(0,1,n)=  0.275596416093
n= 57 D(0,1,n)=  -2.34545222649
n= 58 D(0,1,n)=  2.48797503852
n= 59 D(0,1,n)=  0.461015818608
n= 60 D(0,1,n)=  0.370593981744
n= 61 D(0,1,n)=  0.428790748519
n= 62 D(0,1,n)=  1.72571357332
n= 63 D(0,1,n)=  -0.744039984558
n= 64 D(0,1,n)=  -0.00346063445745
n= 65 D(0,1,n)=  0.0251361383776
n= 66 D(0,1,n)=  2.62596157511
n= 67 D(0,1,n)=  0.939975617702
n= 68 D(0,1,n)=  -3.73236449703
n= 69 D(0,1,n)=  0.204290192552
n= 70 D(0,1,n)=  0.369182072652
n= 71 D(0,1,n)=  -1.91744099504
n= 72 D(0,1,n)=  0.00144256516031
n= 73 D(0,1,n)=  -0.0015591968998
n= 74 D(0,1,n)=  -0.0498537434847
n= 75 D(0,1,n)=  0.631849832839
n= 76 D(0,1,n)=  -0.125951540307
n= 77 D(0,1,n)=  -0.144272216377
v=  [-0.00029800723595183786, -0.00018051612989215582, 0.0003923034281988087, -8.0837036711363386e-05, -0.00021910171208772323, -0.00037173638021919094, -0.00080942070623126405, 0.00023383116579918332, 0.00023020098579080024, 0.0003561238620685684, 3.0193784095897745e-05, -0.00041123867177271918, 3.782707584344842e-05, -0.0012041535151121026, -0.00076696356665183131, -0.00020645873069391525, 0.00059438605217971966, 0.00026233763592723374, 0.00025340135705224681, 0.0023064177235090112, 0.0020373517589130897, -0.0018857858378313126, 0.00236297263434867, 0.00035074920658698832, 0.0017191769836472431, -0.0023646537226128684, 0.0048392964692631421, -0.001315962824309524, -0.0029080658940236876, -0.00082216417679547747, 0.0003671426818211618, 5.3838297175850492e-05, -0.0024920349025633393, 0.0011011286246680328, 0.00027084253082081193, -0.00039674211114834379, -0.0012536156364458548, 0.00065626943010105548, 0.0011441724926337579, 0.00017105442795829713, -1.9369992410556355e-05, 0.00022376575264364132, 0.0041104406970818652, -0.00072211931865942915, -0.00061091683782125408, 1.4899728795804156e-05, 0.00072174959488760363, -0.00018812171409950565, -0.00063400476595044692, 0.00035375490657063195, -0.00042433887387183483, 0.00027658084276493912, -0.00093826870973493101, 0.00069468199557975205, -0.00052457690281204681, 0.0010502912430413402, -0.00011034843622323956, 0.00032700555127734772, -0.003267172279817444, 0.00018886879898885836, -6.9333857020497438e-05, 0.00053429899081233105, 0.0007037171475307544, 0.0010844233510395199, -0.0029564035486790699, 0.0004079777371358012, 6.1722722302533326e-05, -0.00063259895551256095, -0.00029400583932246007, -0.0014731768169344351, -0.00011029067798216724, -0.00061130065866174717, 0.001104684989881204, -0.00059124830982346208, 0.00047589994728597308, 0.0016321290068416904, -5.1602218193478739e-05, 0.00087417007226322249]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999739
Pold_max = 1.9999103
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999103
den_err = 1.9989911
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999933
Pold_max = 1.9999739
den_err = 1.9999483
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999972
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999939
Pold_max = 1.9999933
den_err = 1.9999974
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999939
Pold_max = 1.9999939
den_err = 1.9999963
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999826
Pold_max = 1.9999998
den_err = 0.39999925
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999222
Pold_max = 1.6004961
den_err = 0.31999519
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9230367
Pold_max = 1.5454453
den_err = 0.25598419
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5553344
Pold_max = 1.4644916
den_err = 0.18839455
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5399340
Pold_max = 1.4047376
den_err = 0.13537356
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5280140
Pold_max = 1.3491138
den_err = 0.11099696
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5194677
Pold_max = 1.3571494
den_err = 0.090275093
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5135986
Pold_max = 1.3876204
den_err = 0.073107867
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5096953
Pold_max = 1.4111021
den_err = 0.059062528
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5071861
Pold_max = 1.4293094
den_err = 0.047648360
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5056486
Pold_max = 1.4435037
den_err = 0.038408127
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5047817
Pold_max = 1.4546240
den_err = 0.030945059
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5043736
Pold_max = 1.4633759
den_err = 0.024925976
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5042763
Pold_max = 1.4702932
den_err = 0.020075845
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5043862
Pold_max = 1.4757825
den_err = 0.016169832
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5046312
Pold_max = 1.4801552
den_err = 0.013025204
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5049608
Pold_max = 1.4842313
den_err = 0.010493993
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5053398
Pold_max = 1.4883113
den_err = 0.0084566663
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5057437
Pold_max = 1.4916412
den_err = 0.0070041249
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5061557
Pold_max = 1.4943809
den_err = 0.0060368801
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5065644
Pold_max = 1.4966535
den_err = 0.0052024911
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5069621
Pold_max = 1.4985539
den_err = 0.0044852019
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5073440
Pold_max = 1.5001560
den_err = 0.0038699808
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5077069
Pold_max = 1.5015172
den_err = 0.0033430175
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5080494
Pold_max = 1.5026826
den_err = 0.0028919325
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5083708
Pold_max = 1.5036874
den_err = 0.0025058144
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5086710
Pold_max = 1.5045598
den_err = 0.0021751614
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5089505
Pold_max = 1.5053220
den_err = 0.0018917711
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5092099
Pold_max = 1.5059918
den_err = 0.0016486084
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5094503
Pold_max = 1.5065836
den_err = 0.0014396679
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5096727
Pold_max = 1.5071088
den_err = 0.0012598410
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5098781
Pold_max = 1.5075771
den_err = 0.0011047923
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5100677
Pold_max = 1.5079962
den_err = 0.00097084909
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5102424
Pold_max = 1.5083726
den_err = 0.00085490254
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5104034
Pold_max = 1.5087116
den_err = 0.00075432271
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5105517
Pold_max = 1.5090178
den_err = 0.00066688462
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5106882
Pold_max = 1.5092949
den_err = 0.00059070511
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5108139
Pold_max = 1.5095463
den_err = 0.00052418919
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5109295
Pold_max = 1.5097747
den_err = 0.00046598454
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5110358
Pold_max = 1.5099825
den_err = 0.00041494314
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5111337
Pold_max = 1.5101719
den_err = 0.00037008896
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5112237
Pold_max = 1.5103447
den_err = 0.00033059082
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5113065
Pold_max = 1.5105025
den_err = 0.00029573956
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5113827
Pold_max = 1.5106467
den_err = 0.00026492901
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5114528
Pold_max = 1.5107787
den_err = 0.00023763991
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5115173
Pold_max = 1.5108995
den_err = 0.00021342655
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5115767
Pold_max = 1.5110101
den_err = 0.00019190547
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5116313
Pold_max = 1.5111116
den_err = 0.00017274602
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5116816
Pold_max = 1.5112046
den_err = 0.00015566248
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5117279
Pold_max = 1.5112899
den_err = 0.00014040736
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5117706
Pold_max = 1.5113683
den_err = 0.00012676580
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5118099
Pold_max = 1.5114402
den_err = 0.00011455087
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5118461
Pold_max = 1.5115063
den_err = 0.00010359955
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5118794
Pold_max = 1.5115670
den_err = 9.3769360e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5119101
Pold_max = 1.5116228
den_err = 8.4935547e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5119384
Pold_max = 1.5116741
den_err = 7.6988608e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5119646
Pold_max = 1.5117213
den_err = 6.9832257e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5119886
Pold_max = 1.5117648
den_err = 6.3381659e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5120108
Pold_max = 1.5118047
den_err = 5.7561930e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5120313
Pold_max = 1.5118415
den_err = 5.2306851e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5120502
Pold_max = 1.5118754
den_err = 4.7557766e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5120677
Pold_max = 1.5119066
den_err = 4.3262632e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5120838
Pold_max = 1.5119353
den_err = 3.9375201e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5120986
Pold_max = 1.5119618
den_err = 3.5854313e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5121123
Pold_max = 1.5119862
den_err = 3.2663289e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5121250
Pold_max = 1.5120087
den_err = 2.9769391e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5121367
Pold_max = 1.5120294
den_err = 2.7143368e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5121475
Pold_max = 1.5120485
den_err = 2.4759051e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5121575
Pold_max = 1.5120662
den_err = 2.2593000e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5121667
Pold_max = 1.5120824
den_err = 2.0624195e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5121753
Pold_max = 1.5120974
den_err = 1.8833772e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5121832
Pold_max = 1.5121113
den_err = 1.7204780e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5121904
Pold_max = 1.5121241
den_err = 1.5721974e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5121972
Pold_max = 1.5121359
den_err = 1.4371633e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5122034
Pold_max = 1.5121468
den_err = 1.3141394e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5122092
Pold_max = 1.5121569
den_err = 1.2020112e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5122145
Pold_max = 1.5121662
den_err = 1.0997729e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5122195
Pold_max = 1.5121748
den_err = 1.0065163e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5122240
Pold_max = 1.5121827
den_err = 9.2142088e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7540000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7760000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -509.34239
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -509.65613
Resetting to ground state, time = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3380000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.206
actual force: n=  0 MOL[i].f[n]=  -0.00892084362076
all forces: n= 

s=  0 force(s,n)=  (-0.00892084362076-0j)
s=  1 force(s,n)=  (0.00157086173297-0j)
actual force: n=  1 MOL[i].f[n]=  0.113877390588
all forces: n= 

s=  0 force(s,n)=  (0.113877390588-0j)
s=  1 force(s,n)=  (0.0969667465993-0j)
actual force: n=  2 MOL[i].f[n]=  0.0758265453385
all forces: n= 

s=  0 force(s,n)=  (0.0758265453385-0j)
s=  1 force(s,n)=  (0.0642453971079-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0495719301992
all forces: n= 

s=  0 force(s,n)=  (-0.0495719301992-0j)
s=  1 force(s,n)=  (-0.0276929020402-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0819024410564
all forces: n= 

s=  0 force(s,n)=  (-0.0819024410564-0j)
s=  1 force(s,n)=  (-0.0150385105126-0j)
actual force: n=  5 MOL[i].f[n]=  0.0644849449785
all forces: n= 

s=  0 force(s,n)=  (0.0644849449785-0j)
s=  1 force(s,n)=  (0.0610273556566-0j)
actual force: n=  6 MOL[i].f[n]=  0.0472328123316
all forces: n= 

s=  0 force(s,n)=  (0.0472328123316-0j)
s=  1 force(s,n)=  (-0.00701683475275-0j)
actual force: n=  7 MOL[i].f[n]=  0.0798471437346
all forces: n= 

s=  0 force(s,n)=  (0.0798471437346-0j)
s=  1 force(s,n)=  (0.0111685311609-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0693422419194
all forces: n= 

s=  0 force(s,n)=  (-0.0693422419194-0j)
s=  1 force(s,n)=  (-0.0442602962546-0j)
actual force: n=  9 MOL[i].f[n]=  0.0557300325414
all forces: n= 

s=  0 force(s,n)=  (0.0557300325414-0j)
s=  1 force(s,n)=  (0.050737180442-0j)
actual force: n=  10 MOL[i].f[n]=  0.0618396889251
all forces: n= 

s=  0 force(s,n)=  (0.0618396889251-0j)
s=  1 force(s,n)=  (0.0678924927847-0j)
actual force: n=  11 MOL[i].f[n]=  -0.00334348219275
all forces: n= 

s=  0 force(s,n)=  (-0.00334348219275-0j)
s=  1 force(s,n)=  (0.00573737475406-0j)
actual force: n=  12 MOL[i].f[n]=  0.0130330519636
all forces: n= 

s=  0 force(s,n)=  (0.0130330519636-0j)
s=  1 force(s,n)=  (-0.0326764200148-0j)
actual force: n=  13 MOL[i].f[n]=  0.00536278996077
all forces: n= 

s=  0 force(s,n)=  (0.00536278996077-0j)
s=  1 force(s,n)=  (-0.0310670816189-0j)
actual force: n=  14 MOL[i].f[n]=  0.0309254871401
all forces: n= 

s=  0 force(s,n)=  (0.0309254871401-0j)
s=  1 force(s,n)=  (0.0200230230466-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0908603551319
all forces: n= 

s=  0 force(s,n)=  (-0.0908603551319-0j)
s=  1 force(s,n)=  (-0.0433510101729-0j)
actual force: n=  16 MOL[i].f[n]=  -0.119765394454
all forces: n= 

s=  0 force(s,n)=  (-0.119765394454-0j)
s=  1 force(s,n)=  (-0.0713679299037-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0121272912145
all forces: n= 

s=  0 force(s,n)=  (-0.0121272912145-0j)
s=  1 force(s,n)=  (-0.0179433645842-0j)
actual force: n=  18 MOL[i].f[n]=  -0.018246313929
all forces: n= 

s=  0 force(s,n)=  (-0.018246313929-0j)
s=  1 force(s,n)=  (-0.0168997928127-0j)
actual force: n=  19 MOL[i].f[n]=  -0.012118781977
all forces: n= 

s=  0 force(s,n)=  (-0.012118781977-0j)
s=  1 force(s,n)=  (-0.0120334412701-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0056040693999
all forces: n= 

s=  0 force(s,n)=  (-0.0056040693999-0j)
s=  1 force(s,n)=  (-0.00494754021345-0j)
actual force: n=  21 MOL[i].f[n]=  0.00484177458647
all forces: n= 

s=  0 force(s,n)=  (0.00484177458647-0j)
s=  1 force(s,n)=  (0.00519273683928-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0251325725719
all forces: n= 

s=  0 force(s,n)=  (-0.0251325725719-0j)
s=  1 force(s,n)=  (-0.0247545870033-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0166326541524
all forces: n= 

s=  0 force(s,n)=  (-0.0166326541524-0j)
s=  1 force(s,n)=  (-0.0147390897322-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0292708152153
all forces: n= 

s=  0 force(s,n)=  (-0.0292708152153-0j)
s=  1 force(s,n)=  (-0.0294814258416-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0393662212216
all forces: n= 

s=  0 force(s,n)=  (-0.0393662212216-0j)
s=  1 force(s,n)=  (-0.0394753706915-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00211097210175
all forces: n= 

s=  0 force(s,n)=  (-0.00211097210175-0j)
s=  1 force(s,n)=  (-0.00172559300225-0j)
actual force: n=  27 MOL[i].f[n]=  -0.00697656031444
all forces: n= 

s=  0 force(s,n)=  (-0.00697656031444-0j)
s=  1 force(s,n)=  (-0.00476514492911-0j)
actual force: n=  28 MOL[i].f[n]=  0.0105937876993
all forces: n= 

s=  0 force(s,n)=  (0.0105937876993-0j)
s=  1 force(s,n)=  (0.007167320556-0j)
actual force: n=  29 MOL[i].f[n]=  0.0020463439837
all forces: n= 

s=  0 force(s,n)=  (0.0020463439837-0j)
s=  1 force(s,n)=  (0.0033286768542-0j)
actual force: n=  30 MOL[i].f[n]=  0.0604092284403
all forces: n= 

s=  0 force(s,n)=  (0.0604092284403-0j)
s=  1 force(s,n)=  (0.0637128482074-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00484448028804
all forces: n= 

s=  0 force(s,n)=  (-0.00484448028804-0j)
s=  1 force(s,n)=  (-0.00772086373218-0j)
actual force: n=  32 MOL[i].f[n]=  -0.058781658974
all forces: n= 

s=  0 force(s,n)=  (-0.058781658974-0j)
s=  1 force(s,n)=  (-0.0572319224789-0j)
actual force: n=  33 MOL[i].f[n]=  0.0719611939763
all forces: n= 

s=  0 force(s,n)=  (0.0719611939763-0j)
s=  1 force(s,n)=  (0.138227844932-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0241381228972
all forces: n= 

s=  0 force(s,n)=  (-0.0241381228972-0j)
s=  1 force(s,n)=  (-0.0269082275136-0j)
actual force: n=  35 MOL[i].f[n]=  -0.012152708846
all forces: n= 

s=  0 force(s,n)=  (-0.012152708846-0j)
s=  1 force(s,n)=  (0.0326994792897-0j)
actual force: n=  36 MOL[i].f[n]=  -0.0099145539033
all forces: n= 

s=  0 force(s,n)=  (-0.0099145539033-0j)
s=  1 force(s,n)=  (-0.0164866297388-0j)
actual force: n=  37 MOL[i].f[n]=  0.000971061234534
all forces: n= 

s=  0 force(s,n)=  (0.000971061234534-0j)
s=  1 force(s,n)=  (-0.000261204451035-0j)
actual force: n=  38 MOL[i].f[n]=  0.02269394313
all forces: n= 

s=  0 force(s,n)=  (0.02269394313-0j)
s=  1 force(s,n)=  (0.0218818403858-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0492907583583
all forces: n= 

s=  0 force(s,n)=  (-0.0492907583583-0j)
s=  1 force(s,n)=  (-0.148621519191-0j)
actual force: n=  40 MOL[i].f[n]=  0.0918407983575
all forces: n= 

s=  0 force(s,n)=  (0.0918407983575-0j)
s=  1 force(s,n)=  (0.10122879398-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0364072979652
all forces: n= 

s=  0 force(s,n)=  (-0.0364072979652-0j)
s=  1 force(s,n)=  (-0.0589091381958-0j)
actual force: n=  42 MOL[i].f[n]=  0.0574482476871
all forces: n= 

s=  0 force(s,n)=  (0.0574482476871-0j)
s=  1 force(s,n)=  (0.0726465828806-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0491958208349
all forces: n= 

s=  0 force(s,n)=  (-0.0491958208349-0j)
s=  1 force(s,n)=  (-0.0533981318194-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0186076144608
all forces: n= 

s=  0 force(s,n)=  (-0.0186076144608-0j)
s=  1 force(s,n)=  (-0.0167068291681-0j)
actual force: n=  45 MOL[i].f[n]=  -0.128632037189
all forces: n= 

s=  0 force(s,n)=  (-0.128632037189-0j)
s=  1 force(s,n)=  (-0.0716999870402-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0666259972574
all forces: n= 

s=  0 force(s,n)=  (-0.0666259972574-0j)
s=  1 force(s,n)=  (-0.049593588137-0j)
actual force: n=  47 MOL[i].f[n]=  0.0851391241609
all forces: n= 

s=  0 force(s,n)=  (0.0851391241609-0j)
s=  1 force(s,n)=  (0.0470123592948-0j)
actual force: n=  48 MOL[i].f[n]=  0.106837947144
all forces: n= 

s=  0 force(s,n)=  (0.106837947144-0j)
s=  1 force(s,n)=  (0.0719882747907-0j)
actual force: n=  49 MOL[i].f[n]=  0.048788314223
all forces: n= 

s=  0 force(s,n)=  (0.048788314223-0j)
s=  1 force(s,n)=  (0.0526865873256-0j)
actual force: n=  50 MOL[i].f[n]=  0.0934132397612
all forces: n= 

s=  0 force(s,n)=  (0.0934132397612-0j)
s=  1 force(s,n)=  (0.0945573336738-0j)
actual force: n=  51 MOL[i].f[n]=  -0.10053441164
all forces: n= 

s=  0 force(s,n)=  (-0.10053441164-0j)
s=  1 force(s,n)=  (-0.107230181498-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0448174122273
all forces: n= 

s=  0 force(s,n)=  (-0.0448174122273-0j)
s=  1 force(s,n)=  (-0.0551639038116-0j)
actual force: n=  53 MOL[i].f[n]=  0.0212740687712
all forces: n= 

s=  0 force(s,n)=  (0.0212740687712-0j)
s=  1 force(s,n)=  (0.0530980187953-0j)
actual force: n=  54 MOL[i].f[n]=  -0.057559381563
all forces: n= 

s=  0 force(s,n)=  (-0.057559381563-0j)
s=  1 force(s,n)=  (-0.0515660103013-0j)
actual force: n=  55 MOL[i].f[n]=  0.000142629899021
all forces: n= 

s=  0 force(s,n)=  (0.000142629899021-0j)
s=  1 force(s,n)=  (-0.00167473727196-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0525791393967
all forces: n= 

s=  0 force(s,n)=  (-0.0525791393967-0j)
s=  1 force(s,n)=  (-0.0725088955063-0j)
actual force: n=  57 MOL[i].f[n]=  0.00928964155889
all forces: n= 

s=  0 force(s,n)=  (0.00928964155889-0j)
s=  1 force(s,n)=  (0.010289623044-0j)
actual force: n=  58 MOL[i].f[n]=  -0.0057517019317
all forces: n= 

s=  0 force(s,n)=  (-0.0057517019317-0j)
s=  1 force(s,n)=  (-0.00794085951068-0j)
actual force: n=  59 MOL[i].f[n]=  -0.02461325477
all forces: n= 

s=  0 force(s,n)=  (-0.02461325477-0j)
s=  1 force(s,n)=  (-0.0258907096846-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0738648379187
all forces: n= 

s=  0 force(s,n)=  (-0.0738648379187-0j)
s=  1 force(s,n)=  (-0.0421878594408-0j)
actual force: n=  61 MOL[i].f[n]=  0.0397367417188
all forces: n= 

s=  0 force(s,n)=  (0.0397367417188-0j)
s=  1 force(s,n)=  (0.0354534783218-0j)
actual force: n=  62 MOL[i].f[n]=  -0.100064511181
all forces: n= 

s=  0 force(s,n)=  (-0.100064511181-0j)
s=  1 force(s,n)=  (-0.104740702545-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0226861995191
all forces: n= 

s=  0 force(s,n)=  (-0.0226861995191-0j)
s=  1 force(s,n)=  (-0.0221969470801-0j)
actual force: n=  64 MOL[i].f[n]=  0.0540946544316
all forces: n= 

s=  0 force(s,n)=  (0.0540946544316-0j)
s=  1 force(s,n)=  (0.0556717931083-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0424660607968
all forces: n= 

s=  0 force(s,n)=  (-0.0424660607968-0j)
s=  1 force(s,n)=  (-0.042126255411-0j)
actual force: n=  66 MOL[i].f[n]=  0.174269835752
all forces: n= 

s=  0 force(s,n)=  (0.174269835752-0j)
s=  1 force(s,n)=  (0.161547292566-0j)
actual force: n=  67 MOL[i].f[n]=  -0.022424262676
all forces: n= 

s=  0 force(s,n)=  (-0.022424262676-0j)
s=  1 force(s,n)=  (-0.0202446373514-0j)
actual force: n=  68 MOL[i].f[n]=  0.0219180824072
all forces: n= 

s=  0 force(s,n)=  (0.0219180824072-0j)
s=  1 force(s,n)=  (0.0213699183614-0j)
actual force: n=  69 MOL[i].f[n]=  0.0592527522917
all forces: n= 

s=  0 force(s,n)=  (0.0592527522917-0j)
s=  1 force(s,n)=  (0.0598713872127-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00672918976966
all forces: n= 

s=  0 force(s,n)=  (-0.00672918976966-0j)
s=  1 force(s,n)=  (-0.00742612460618-0j)
actual force: n=  71 MOL[i].f[n]=  0.0117894503524
all forces: n= 

s=  0 force(s,n)=  (0.0117894503524-0j)
s=  1 force(s,n)=  (0.0116743163537-0j)
actual force: n=  72 MOL[i].f[n]=  0.00838569867546
all forces: n= 

s=  0 force(s,n)=  (0.00838569867546-0j)
s=  1 force(s,n)=  (0.0082442257302-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00736223102677
all forces: n= 

s=  0 force(s,n)=  (-0.00736223102677-0j)
s=  1 force(s,n)=  (-0.00689505230432-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0105015157444
all forces: n= 

s=  0 force(s,n)=  (-0.0105015157444-0j)
s=  1 force(s,n)=  (-0.0104947050399-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0223632184455
all forces: n= 

s=  0 force(s,n)=  (-0.0223632184455-0j)
s=  1 force(s,n)=  (-0.0221561935245-0j)
actual force: n=  76 MOL[i].f[n]=  0.0030796294181
all forces: n= 

s=  0 force(s,n)=  (0.0030796294181-0j)
s=  1 force(s,n)=  (0.00272850767253-0j)
actual force: n=  77 MOL[i].f[n]=  0.0358232430915
all forces: n= 

s=  0 force(s,n)=  (0.0358232430915-0j)
s=  1 force(s,n)=  (0.035569948242-0j)
half  4.3115356267 -1.76987400294 -0.0495719301992 -113.582490778
end  4.3115356267 -2.26559330493 -0.0495719301992 0.231440917899
Hopping probability matrix = 

    -0.52358348      1.5235835
     0.30097325     0.69902675
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.3115356267 -1.69600163486 -0.0495719301992
n= 0 D(0,1,n)=  -0.876808244794
n= 1 D(0,1,n)=  3.10222215166
n= 2 D(0,1,n)=  -3.23809398571
n= 3 D(0,1,n)=  0.409589383375
n= 4 D(0,1,n)=  1.79854569905
n= 5 D(0,1,n)=  0.51460904374
n= 6 D(0,1,n)=  -0.60593942986
n= 7 D(0,1,n)=  -1.04478706838
n= 8 D(0,1,n)=  -0.199056967621
n= 9 D(0,1,n)=  -2.10633888714
n= 10 D(0,1,n)=  -1.9622374332
n= 11 D(0,1,n)=  -0.817440662129
n= 12 D(0,1,n)=  -1.01614176815
n= 13 D(0,1,n)=  -1.7362354199
n= 14 D(0,1,n)=  1.66878306187
n= 15 D(0,1,n)=  6.03039085145
n= 16 D(0,1,n)=  3.31392726511
n= 17 D(0,1,n)=  1.92681905882
n= 18 D(0,1,n)=  -1.52988758233
n= 19 D(0,1,n)=  -1.32737936964
n= 20 D(0,1,n)=  -0.729721158686
n= 21 D(0,1,n)=  -0.156052864814
n= 22 D(0,1,n)=  -1.72325601668
n= 23 D(0,1,n)=  0.598870039377
n= 24 D(0,1,n)=  0.585261620976
n= 25 D(0,1,n)=  -1.40802947683
n= 26 D(0,1,n)=  -0.863273918648
n= 27 D(0,1,n)=  -0.0267685765713
n= 28 D(0,1,n)=  0.345699393444
n= 29 D(0,1,n)=  -0.26677638252
n= 30 D(0,1,n)=  -0.205877093526
n= 31 D(0,1,n)=  -0.504361794045
n= 32 D(0,1,n)=  0.345395377773
n= 33 D(0,1,n)=  -3.36803071036
n= 34 D(0,1,n)=  0.992338219879
n= 35 D(0,1,n)=  3.57415448584
n= 36 D(0,1,n)=  -0.589325061971
n= 37 D(0,1,n)=  0.120644488309
n= 38 D(0,1,n)=  0.0906887523651
n= 39 D(0,1,n)=  9.22017749514
n= 40 D(0,1,n)=  1.8877067822
n= 41 D(0,1,n)=  -3.4403828372
n= 42 D(0,1,n)=  0.113926904024
n= 43 D(0,1,n)=  -1.84327606642
n= 44 D(0,1,n)=  1.04672529687
n= 45 D(0,1,n)=  -1.25018341154
n= 46 D(0,1,n)=  0.273218185681
n= 47 D(0,1,n)=  -1.1464159533
n= 48 D(0,1,n)=  -3.87957274908
n= 49 D(0,1,n)=  -4.47547838956
n= 50 D(0,1,n)=  1.55794158071
n= 51 D(0,1,n)=  0.00974154987995
n= 52 D(0,1,n)=  -0.731540188872
n= 53 D(0,1,n)=  0.965454969139
n= 54 D(0,1,n)=  3.94672222689
n= 55 D(0,1,n)=  0.221931594648
n= 56 D(0,1,n)=  -1.73040379797
n= 57 D(0,1,n)=  -0.897747570773
n= 58 D(0,1,n)=  2.9419099507
n= 59 D(0,1,n)=  1.8094729898
n= 60 D(0,1,n)=  0.401368793865
n= 61 D(0,1,n)=  -0.140415579078
n= 62 D(0,1,n)=  -0.24658938244
n= 63 D(0,1,n)=  0.306755561475
n= 64 D(0,1,n)=  0.374901849931
n= 65 D(0,1,n)=  -0.782972972714
n= 66 D(0,1,n)=  -4.43680546773
n= 67 D(0,1,n)=  1.10341657757
n= 68 D(0,1,n)=  1.56797199291
n= 69 D(0,1,n)=  -0.56373043672
n= 70 D(0,1,n)=  0.522861577732
n= 71 D(0,1,n)=  -2.19399785556
n= 72 D(0,1,n)=  0.0175664523168
n= 73 D(0,1,n)=  -0.00303294753223
n= 74 D(0,1,n)=  -0.0288753894854
n= 75 D(0,1,n)=  0.467709015977
n= 76 D(0,1,n)=  -0.0992939857794
n= 77 D(0,1,n)=  0.0171146147668
v=  [-0.00036184756025082061, 0.00012054901274240177, 0.00025589860077471292, -0.00010010442864246298, -0.00017968139477272647, -0.00028014491457974892, -0.00080476141146633776, 0.00024040909464849317, 0.00015421508485118923, 0.00027324584415236566, -3.7950453490637052e-05, -0.00046621340990347714, -1.4808755348856811e-05, -0.0013095334117048383, -0.00063271943431604223, 9.3568503737869745e-05, 0.00069547033803019878, 0.00037364341608065181, -0.001103122624021826, 0.0011698628132810517, 0.001424053884908675, -0.0019511930835752283, 0.0007851383325012287, 0.00062296286570556465, 0.0018435237777718373, -0.0038588396373991068, 0.0041629403549645373, -0.0014121632099696048, -0.0025311055763267932, -0.0010018021350382867, 0.00086888071581972981, -0.00038062576853680114, -0.0028704608416150875, 0.00097405615097839683, 0.00030598277437252064, -0.00021159443037975037, -0.0018075731297709911, 0.00075815055787094299, 0.0014598362571195487, 0.00063462322920018006, 0.00015538422328512341, 7.8663911918542671e-06, 0.0048219953243023575, -0.0026527220630799121, -2.1236731854987404e-05, -0.00018200940958470292, 0.00067824194044330927, -0.00018316473601616654, -0.00078282551358392703, 0.00011405757579436449, -0.00024005376718678781, 0.00018536362661078669, -0.0010256729127684598, 0.00077543720085504887, -0.00032647621146607341, 0.0010645177340452062, -0.00026828660186791858, -0.00025134590693735154, -0.0011031640812040144, 0.00129047083249944, -0.00011131442131189642, 0.00056167899250239551, 0.00059664806580818732, 0.0010696538329981564, -0.0020838313338815014, -0.00064686946484055212, -6.0893667114686688e-05, -0.00058299844281366978, -0.00017439288527063563, -0.0012548722089943307, 0.00021219500948466464, -0.0021435223557265837, 0.0012092592107944579, -0.00067368218244511012, 0.00033973563331329636, 0.0017426944925587231, -9.3231965049360969e-05, 0.0012770617350474299]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999763
Pold_max = 1.9999010
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999010
den_err = 1.9989428
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999926
Pold_max = 1.9999763
den_err = 1.9999367
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999968
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999940
Pold_max = 1.9999926
den_err = 1.9999970
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999940
Pold_max = 1.9999940
den_err = 1.9999963
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999820
Pold_max = 1.9999998
den_err = 0.39999925
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999221
Pold_max = 1.6004831
den_err = 0.31999524
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9314745
Pold_max = 1.5464658
den_err = 0.25598422
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5572042
Pold_max = 1.4667480
den_err = 0.19008305
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5397775
Pold_max = 1.4070470
den_err = 0.13506111
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5265787
Pold_max = 1.3518025
den_err = 0.11069483
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5172197
Pold_max = 1.3532687
den_err = 0.089992280
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5108326
Pold_max = 1.3827659
den_err = 0.072852134
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5065984
Pold_max = 1.4054025
den_err = 0.058836836
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5038776
Pold_max = 1.4228803
den_err = 0.047452336
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5022053
Pold_max = 1.4364472
den_err = 0.038239618
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5012533
Pold_max = 1.4470293
den_err = 0.030801147
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5007929
Pold_max = 1.4553199
den_err = 0.024803553
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5006649
Pold_max = 1.4627920
den_err = 0.019971923
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5007586
Pold_max = 1.4703922
den_err = 0.016081681
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5009971
Pold_max = 1.4764467
den_err = 0.012950413
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5013267
Pold_max = 1.4813091
den_err = 0.010430471
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5017101
Pold_max = 1.4852467
den_err = 0.0084026233
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5021214
Pold_max = 1.4884627
den_err = 0.0069751537
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5025429
Pold_max = 1.4911122
den_err = 0.0060066961
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5029623
Pold_max = 1.4933140
den_err = 0.0051718566
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5033716
Pold_max = 1.4951598
den_err = 0.0044547059
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5037654
Pold_max = 1.4967203
den_err = 0.0038400664
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5041407
Pold_max = 1.4980506
den_err = 0.0033140082
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5044955
Pold_max = 1.4991935
den_err = 0.0028640554
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5048291
Pold_max = 1.5001830
den_err = 0.0024792199
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5051415
Pold_max = 1.5010455
den_err = 0.0021499403
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5054328
Pold_max = 1.5018022
den_err = 0.0018679681
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5057039
Pold_max = 1.5024701
den_err = 0.0016262335
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5059557
Pold_max = 1.5030626
den_err = 0.0014187051
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5061890
Pold_max = 1.5035909
den_err = 0.0012402557
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5064051
Pold_max = 1.5040638
den_err = 0.0010865368
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5066050
Pold_max = 1.5044889
den_err = 0.00095386650
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5067897
Pold_max = 1.5048721
den_err = 0.00083913073
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5069603
Pold_max = 1.5052187
den_err = 0.00073969646
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5071178
Pold_max = 1.5055329
den_err = 0.00065333754
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5072632
Pold_max = 1.5058184
den_err = 0.00057817110
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5073973
Pold_max = 1.5060783
den_err = 0.00051260341
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5075211
Pold_max = 1.5063152
den_err = 0.00045528415
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5076352
Pold_max = 1.5065317
den_err = 0.00040506776
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5077406
Pold_max = 1.5067295
den_err = 0.00036098101
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5078377
Pold_max = 1.5069107
den_err = 0.00032219566
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5079274
Pold_max = 1.5070767
den_err = 0.00028800564
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5080101
Pold_max = 1.5072289
den_err = 0.00025780781
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5080864
Pold_max = 1.5073686
den_err = 0.00023108596
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5081568
Pold_max = 1.5074969
den_err = 0.00020739728
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5082218
Pold_max = 1.5076148
den_err = 0.00018636116
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5082818
Pold_max = 1.5077232
den_err = 0.00016764967
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5083372
Pold_max = 1.5078229
den_err = 0.00015097967
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5083884
Pold_max = 1.5079147
den_err = 0.00013610609
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5084356
Pold_max = 1.5079992
den_err = 0.00012281640
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5084793
Pold_max = 1.5080770
den_err = 0.00011092581
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5085196
Pold_max = 1.5081487
den_err = 0.00010027332
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5085569
Pold_max = 1.5082148
den_err = 9.0718378e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5085914
Pold_max = 1.5082758
den_err = 8.2137973e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5086232
Pold_max = 1.5083320
den_err = 7.4424259e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5086527
Pold_max = 1.5083839
den_err = 6.7482482e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5086799
Pold_max = 1.5084318
den_err = 6.1229235e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5087052
Pold_max = 1.5084759
den_err = 5.5590958e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5087285
Pold_max = 1.5085167
den_err = 5.0502659e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5087501
Pold_max = 1.5085544
den_err = 4.5906823e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5087701
Pold_max = 1.5085892
den_err = 4.1752460e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5087886
Pold_max = 1.5086214
den_err = 3.7994299e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5088057
Pold_max = 1.5086511
den_err = 3.4592087e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5088216
Pold_max = 1.5086786
den_err = 3.1509977e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5088363
Pold_max = 1.5087040
den_err = 2.8716006e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5088499
Pold_max = 1.5087276
den_err = 2.6181638e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5088626
Pold_max = 1.5087493
den_err = 2.3881361e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5088743
Pold_max = 1.5087694
den_err = 2.1792344e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5088851
Pold_max = 1.5087881
den_err = 1.9894133e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5088952
Pold_max = 1.5088053
den_err = 1.8168378e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5089045
Pold_max = 1.5088213
den_err = 1.6598608e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5089132
Pold_max = 1.5088360
den_err = 1.5170020e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5089212
Pold_max = 1.5088497
den_err = 1.3869299e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5089286
Pold_max = 1.5088624
den_err = 1.2684456e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5089356
Pold_max = 1.5088742
den_err = 1.1604692e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5089420
Pold_max = 1.5088851
den_err = 1.0620266e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5089479
Pold_max = 1.5088952
den_err = 9.7223910e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Ground state calculations, time = 6.8180000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7290000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.54917
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3700000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -508.84298
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3690000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.286
actual force: n=  0 MOL[i].f[n]=  0.00435531803869
all forces: n= 

s=  0 force(s,n)=  (0.00435531803869-0j)
s=  1 force(s,n)=  (0.00983866234882-0j)
actual force: n=  1 MOL[i].f[n]=  0.121872557117
all forces: n= 

s=  0 force(s,n)=  (0.121872557117-0j)
s=  1 force(s,n)=  (0.11019338879-0j)
actual force: n=  2 MOL[i].f[n]=  0.0749127957007
all forces: n= 

s=  0 force(s,n)=  (0.0749127957007-0j)
s=  1 force(s,n)=  (0.0705419355437-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0700900924826
all forces: n= 

s=  0 force(s,n)=  (-0.0700900924826-0j)
s=  1 force(s,n)=  (-0.045903968544-0j)
actual force: n=  4 MOL[i].f[n]=  -0.069977668582
all forces: n= 

s=  0 force(s,n)=  (-0.069977668582-0j)
s=  1 force(s,n)=  (-0.0122382043025-0j)
actual force: n=  5 MOL[i].f[n]=  0.0841803941426
all forces: n= 

s=  0 force(s,n)=  (0.0841803941426-0j)
s=  1 force(s,n)=  (0.077942873145-0j)
actual force: n=  6 MOL[i].f[n]=  0.0748962768154
all forces: n= 

s=  0 force(s,n)=  (0.0748962768154-0j)
s=  1 force(s,n)=  (0.0228262502526-0j)
actual force: n=  7 MOL[i].f[n]=  0.0741311634772
all forces: n= 

s=  0 force(s,n)=  (0.0741311634772-0j)
s=  1 force(s,n)=  (0.0161303254489-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0975428222223
all forces: n= 

s=  0 force(s,n)=  (-0.0975428222223-0j)
s=  1 force(s,n)=  (-0.0723275728795-0j)
actual force: n=  9 MOL[i].f[n]=  0.034542525136
all forces: n= 

s=  0 force(s,n)=  (0.034542525136-0j)
s=  1 force(s,n)=  (0.0327541140257-0j)
actual force: n=  10 MOL[i].f[n]=  0.0414874822597
all forces: n= 

s=  0 force(s,n)=  (0.0414874822597-0j)
s=  1 force(s,n)=  (0.0444149884237-0j)
actual force: n=  11 MOL[i].f[n]=  0.0110016226275
all forces: n= 

s=  0 force(s,n)=  (0.0110016226275-0j)
s=  1 force(s,n)=  (0.0126514382435-0j)
actual force: n=  12 MOL[i].f[n]=  0.0250549962315
all forces: n= 

s=  0 force(s,n)=  (0.0250549962315-0j)
s=  1 force(s,n)=  (-0.0156546265155-0j)
actual force: n=  13 MOL[i].f[n]=  0.0135182071227
all forces: n= 

s=  0 force(s,n)=  (0.0135182071227-0j)
s=  1 force(s,n)=  (-0.0185161663052-0j)
actual force: n=  14 MOL[i].f[n]=  0.0250232250179
all forces: n= 

s=  0 force(s,n)=  (0.0250232250179-0j)
s=  1 force(s,n)=  (0.0192919984488-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0793030346723
all forces: n= 

s=  0 force(s,n)=  (-0.0793030346723-0j)
s=  1 force(s,n)=  (-0.0392345508583-0j)
actual force: n=  16 MOL[i].f[n]=  -0.162616578091
all forces: n= 

s=  0 force(s,n)=  (-0.162616578091-0j)
s=  1 force(s,n)=  (-0.123107607733-0j)
actual force: n=  17 MOL[i].f[n]=  -0.06033162497
all forces: n= 

s=  0 force(s,n)=  (-0.06033162497-0j)
s=  1 force(s,n)=  (-0.0682083169867-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0179159823089
all forces: n= 

s=  0 force(s,n)=  (-0.0179159823089-0j)
s=  1 force(s,n)=  (-0.0169571263181-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0140033022435
all forces: n= 

s=  0 force(s,n)=  (-0.0140033022435-0j)
s=  1 force(s,n)=  (-0.0137666817843-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00713814271693
all forces: n= 

s=  0 force(s,n)=  (-0.00713814271693-0j)
s=  1 force(s,n)=  (-0.00664666774333-0j)
actual force: n=  21 MOL[i].f[n]=  0.00783174948701
all forces: n= 

s=  0 force(s,n)=  (0.00783174948701-0j)
s=  1 force(s,n)=  (0.00799145263558-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0384330394066
all forces: n= 

s=  0 force(s,n)=  (-0.0384330394066-0j)
s=  1 force(s,n)=  (-0.0380546739927-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0269633332084
all forces: n= 

s=  0 force(s,n)=  (-0.0269633332084-0j)
s=  1 force(s,n)=  (-0.0253288523812-0j)
actual force: n=  24 MOL[i].f[n]=  -0.00504401910476
all forces: n= 

s=  0 force(s,n)=  (-0.00504401910476-0j)
s=  1 force(s,n)=  (-0.0053829340027-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0152262411798
all forces: n= 

s=  0 force(s,n)=  (-0.0152262411798-0j)
s=  1 force(s,n)=  (-0.0152393968517-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0110565706526
all forces: n= 

s=  0 force(s,n)=  (-0.0110565706526-0j)
s=  1 force(s,n)=  (-0.0106279260258-0j)
actual force: n=  27 MOL[i].f[n]=  -0.0034384821342
all forces: n= 

s=  0 force(s,n)=  (-0.0034384821342-0j)
s=  1 force(s,n)=  (-0.00171534547658-0j)
actual force: n=  28 MOL[i].f[n]=  0.0252675161521
all forces: n= 

s=  0 force(s,n)=  (0.0252675161521-0j)
s=  1 force(s,n)=  (0.0225984512804-0j)
actual force: n=  29 MOL[i].f[n]=  0.0135787873053
all forces: n= 

s=  0 force(s,n)=  (0.0135787873053-0j)
s=  1 force(s,n)=  (0.0146295319173-0j)
actual force: n=  30 MOL[i].f[n]=  0.0278661426171
all forces: n= 

s=  0 force(s,n)=  (0.0278661426171-0j)
s=  1 force(s,n)=  (0.0308423582103-0j)
actual force: n=  31 MOL[i].f[n]=  0.0115387137216
all forces: n= 

s=  0 force(s,n)=  (0.0115387137216-0j)
s=  1 force(s,n)=  (0.00896934761072-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0189967536356
all forces: n= 

s=  0 force(s,n)=  (-0.0189967536356-0j)
s=  1 force(s,n)=  (-0.017803836915-0j)
actual force: n=  33 MOL[i].f[n]=  0.0494187901975
all forces: n= 

s=  0 force(s,n)=  (0.0494187901975-0j)
s=  1 force(s,n)=  (0.115828453516-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0160449877403
all forces: n= 

s=  0 force(s,n)=  (-0.0160449877403-0j)
s=  1 force(s,n)=  (-0.0171662879914-0j)
actual force: n=  35 MOL[i].f[n]=  0.00994703189854
all forces: n= 

s=  0 force(s,n)=  (0.00994703189854-0j)
s=  1 force(s,n)=  (0.051110264586-0j)
actual force: n=  36 MOL[i].f[n]=  -0.00700517454523
all forces: n= 

s=  0 force(s,n)=  (-0.00700517454523-0j)
s=  1 force(s,n)=  (-0.0139073802227-0j)
actual force: n=  37 MOL[i].f[n]=  -0.00746305675319
all forces: n= 

s=  0 force(s,n)=  (-0.00746305675319-0j)
s=  1 force(s,n)=  (-0.00966169137017-0j)
actual force: n=  38 MOL[i].f[n]=  0.0217103934505
all forces: n= 

s=  0 force(s,n)=  (0.0217103934505-0j)
s=  1 force(s,n)=  (0.0212908440763-0j)
actual force: n=  39 MOL[i].f[n]=  0.00174563294117
all forces: n= 

s=  0 force(s,n)=  (0.00174563294117-0j)
s=  1 force(s,n)=  (-0.0977063863897-0j)
actual force: n=  40 MOL[i].f[n]=  0.0321520124799
all forces: n= 

s=  0 force(s,n)=  (0.0321520124799-0j)
s=  1 force(s,n)=  (0.0441031122525-0j)
actual force: n=  41 MOL[i].f[n]=  -0.0110919000403
all forces: n= 

s=  0 force(s,n)=  (-0.0110919000403-0j)
s=  1 force(s,n)=  (-0.0313769742821-0j)
actual force: n=  42 MOL[i].f[n]=  -0.00885066058464
all forces: n= 

s=  0 force(s,n)=  (-0.00885066058464-0j)
s=  1 force(s,n)=  (0.0101539650817-0j)
actual force: n=  43 MOL[i].f[n]=  0.016769534103
all forces: n= 

s=  0 force(s,n)=  (0.016769534103-0j)
s=  1 force(s,n)=  (0.0077991500212-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0346025358828
all forces: n= 

s=  0 force(s,n)=  (-0.0346025358828-0j)
s=  1 force(s,n)=  (-0.031514424471-0j)
actual force: n=  45 MOL[i].f[n]=  -0.120363850364
all forces: n= 

s=  0 force(s,n)=  (-0.120363850364-0j)
s=  1 force(s,n)=  (-0.0621945834159-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0800927085191
all forces: n= 

s=  0 force(s,n)=  (-0.0800927085191-0j)
s=  1 force(s,n)=  (-0.0583012896072-0j)
actual force: n=  47 MOL[i].f[n]=  0.0939033869141
all forces: n= 

s=  0 force(s,n)=  (0.0939033869141-0j)
s=  1 force(s,n)=  (0.052116764401-0j)
actual force: n=  48 MOL[i].f[n]=  0.133489565554
all forces: n= 

s=  0 force(s,n)=  (0.133489565554-0j)
s=  1 force(s,n)=  (0.0929861183243-0j)
actual force: n=  49 MOL[i].f[n]=  0.0470172681419
all forces: n= 

s=  0 force(s,n)=  (0.0470172681419-0j)
s=  1 force(s,n)=  (0.0490727673542-0j)
actual force: n=  50 MOL[i].f[n]=  0.116863549947
all forces: n= 

s=  0 force(s,n)=  (0.116863549947-0j)
s=  1 force(s,n)=  (0.119551512629-0j)
actual force: n=  51 MOL[i].f[n]=  -0.102376241278
all forces: n= 

s=  0 force(s,n)=  (-0.102376241278-0j)
s=  1 force(s,n)=  (-0.108932524134-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0388325313794
all forces: n= 

s=  0 force(s,n)=  (-0.0388325313794-0j)
s=  1 force(s,n)=  (-0.0504498545773-0j)
actual force: n=  53 MOL[i].f[n]=  0.000892553817005
all forces: n= 

s=  0 force(s,n)=  (0.000892553817005-0j)
s=  1 force(s,n)=  (0.0377085098664-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0722000261362
all forces: n= 

s=  0 force(s,n)=  (-0.0722000261362-0j)
s=  1 force(s,n)=  (-0.0653379637855-0j)
actual force: n=  55 MOL[i].f[n]=  -0.00541523383492
all forces: n= 

s=  0 force(s,n)=  (-0.00541523383492-0j)
s=  1 force(s,n)=  (-0.00711327495796-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0446424895506
all forces: n= 

s=  0 force(s,n)=  (-0.0446424895506-0j)
s=  1 force(s,n)=  (-0.0696088001781-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00126119787218
all forces: n= 

s=  0 force(s,n)=  (-0.00126119787218-0j)
s=  1 force(s,n)=  (-0.000250650400826-0j)
actual force: n=  58 MOL[i].f[n]=  -0.000973605331673
all forces: n= 

s=  0 force(s,n)=  (-0.000973605331673-0j)
s=  1 force(s,n)=  (-0.00306119119284-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0516334708424
all forces: n= 

s=  0 force(s,n)=  (-0.0516334708424-0j)
s=  1 force(s,n)=  (-0.0528786387835-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0669194944573
all forces: n= 

s=  0 force(s,n)=  (-0.0669194944573-0j)
s=  1 force(s,n)=  (-0.0334708255791-0j)
actual force: n=  61 MOL[i].f[n]=  0.0311677119128
all forces: n= 

s=  0 force(s,n)=  (0.0311677119128-0j)
s=  1 force(s,n)=  (0.0265939694131-0j)
actual force: n=  62 MOL[i].f[n]=  -0.103865007375
all forces: n= 

s=  0 force(s,n)=  (-0.103865007375-0j)
s=  1 force(s,n)=  (-0.108801660971-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0309768981607
all forces: n= 

s=  0 force(s,n)=  (-0.0309768981607-0j)
s=  1 force(s,n)=  (-0.0305560875802-0j)
actual force: n=  64 MOL[i].f[n]=  0.0589158625092
all forces: n= 

s=  0 force(s,n)=  (0.0589158625092-0j)
s=  1 force(s,n)=  (0.0601281681019-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0435811202787
all forces: n= 

s=  0 force(s,n)=  (-0.0435811202787-0j)
s=  1 force(s,n)=  (-0.0432388020091-0j)
actual force: n=  66 MOL[i].f[n]=  0.178585544832
all forces: n= 

s=  0 force(s,n)=  (0.178585544832-0j)
s=  1 force(s,n)=  (0.165635056579-0j)
actual force: n=  67 MOL[i].f[n]=  -0.0142718899819
all forces: n= 

s=  0 force(s,n)=  (-0.0142718899819-0j)
s=  1 force(s,n)=  (-0.012106970452-0j)
actual force: n=  68 MOL[i].f[n]=  0.0132561574732
all forces: n= 

s=  0 force(s,n)=  (0.0132561574732-0j)
s=  1 force(s,n)=  (0.0156574765776-0j)
actual force: n=  69 MOL[i].f[n]=  0.0727756073158
all forces: n= 

s=  0 force(s,n)=  (0.0727756073158-0j)
s=  1 force(s,n)=  (0.0731458032032-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00654332470462
all forces: n= 

s=  0 force(s,n)=  (-0.00654332470462-0j)
s=  1 force(s,n)=  (-0.00697310292746-0j)
actual force: n=  71 MOL[i].f[n]=  0.0191219293198
all forces: n= 

s=  0 force(s,n)=  (0.0191219293198-0j)
s=  1 force(s,n)=  (0.0190453729308-0j)
actual force: n=  72 MOL[i].f[n]=  0.0051470633154
all forces: n= 

s=  0 force(s,n)=  (0.0051470633154-0j)
s=  1 force(s,n)=  (0.0050080380466-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00600311252807
all forces: n= 

s=  0 force(s,n)=  (-0.00600311252807-0j)
s=  1 force(s,n)=  (-0.00551135284309-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0121530590801
all forces: n= 

s=  0 force(s,n)=  (-0.0121530590801-0j)
s=  1 force(s,n)=  (-0.0120734413575-0j)
actual force: n=  75 MOL[i].f[n]=  -0.029964058381
all forces: n= 

s=  0 force(s,n)=  (-0.029964058381-0j)
s=  1 force(s,n)=  (-0.0298053190012-0j)
actual force: n=  76 MOL[i].f[n]=  0.00205925127883
all forces: n= 

s=  0 force(s,n)=  (0.00205925127883-0j)
s=  1 force(s,n)=  (0.00126407819299-0j)
actual force: n=  77 MOL[i].f[n]=  0.039207002842
all forces: n= 

s=  0 force(s,n)=  (0.039207002842-0j)
s=  1 force(s,n)=  (0.0388973926185-0j)
half  4.30953353812 -2.19172093685 -0.0700900924826 -113.577321497
end  4.30953353812 -2.89262186168 -0.0700900924826 0.227257720178
Hopping probability matrix = 

     0.58137350     0.41862650
    0.049688791     0.95031121
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.30953353812 -2.68092305308 -0.0700900924826
n= 0 D(0,1,n)=  2.43826730088
n= 1 D(0,1,n)=  1.88627493378
n= 2 D(0,1,n)=  2.16031266175
n= 3 D(0,1,n)=  0.539298555262
n= 4 D(0,1,n)=  1.51018669532
n= 5 D(0,1,n)=  0.0593257501442
n= 6 D(0,1,n)=  0.915253970081
n= 7 D(0,1,n)=  -0.522498171123
n= 8 D(0,1,n)=  -1.63852132273
n= 9 D(0,1,n)=  0.0701355591023
n= 10 D(0,1,n)=  -3.56763119676
n= 11 D(0,1,n)=  4.46357725681
n= 12 D(0,1,n)=  -0.61556365959
n= 13 D(0,1,n)=  6.57243318073
n= 14 D(0,1,n)=  -2.87084531816
n= 15 D(0,1,n)=  -2.44674348068
n= 16 D(0,1,n)=  -4.1677774502
n= 17 D(0,1,n)=  -2.07074190967
n= 18 D(0,1,n)=  -1.06241742906
n= 19 D(0,1,n)=  -0.571010366954
n= 20 D(0,1,n)=  0.572949209161
n= 21 D(0,1,n)=  -0.0610829715303
n= 22 D(0,1,n)=  -0.943954772626
n= 23 D(0,1,n)=  0.166782500043
n= 24 D(0,1,n)=  0.0141332924694
n= 25 D(0,1,n)=  -1.45276613386
n= 26 D(0,1,n)=  -0.553530111003
n= 27 D(0,1,n)=  0.362900275865
n= 28 D(0,1,n)=  -0.772213071677
n= 29 D(0,1,n)=  -0.0638857750737
n= 30 D(0,1,n)=  0.178163974264
n= 31 D(0,1,n)=  0.23431304924
n= 32 D(0,1,n)=  -0.303417351816
n= 33 D(0,1,n)=  3.05870393082
n= 34 D(0,1,n)=  1.6512184937
n= 35 D(0,1,n)=  -3.19255777921
n= 36 D(0,1,n)=  -0.15850751355
n= 37 D(0,1,n)=  -0.961786679721
n= 38 D(0,1,n)=  0.906006700921
n= 39 D(0,1,n)=  -2.72999478062
n= 40 D(0,1,n)=  0.235223443464
n= 41 D(0,1,n)=  3.4539162774
n= 42 D(0,1,n)=  0.147514148632
n= 43 D(0,1,n)=  1.47157152266
n= 44 D(0,1,n)=  -0.308216225551
n= 45 D(0,1,n)=  -3.59669993094
n= 46 D(0,1,n)=  0.0257369648268
n= 47 D(0,1,n)=  -1.24475119031
n= 48 D(0,1,n)=  3.73453982325
n= 49 D(0,1,n)=  2.20777999398
n= 50 D(0,1,n)=  2.15145738656
n= 51 D(0,1,n)=  0.061957572866
n= 52 D(0,1,n)=  0.131672775392
n= 53 D(0,1,n)=  -0.67348859362
n= 54 D(0,1,n)=  1.15089075261
n= 55 D(0,1,n)=  -0.295437383855
n= 56 D(0,1,n)=  -0.806460721232
n= 57 D(0,1,n)=  -0.0302675211768
n= 58 D(0,1,n)=  -2.09304498575
n= 59 D(0,1,n)=  -1.8741827553
n= 60 D(0,1,n)=  -0.0739273749157
n= 61 D(0,1,n)=  -0.134098105661
n= 62 D(0,1,n)=  -0.280491052298
n= 63 D(0,1,n)=  0.132351369076
n= 64 D(0,1,n)=  -0.458686426512
n= 65 D(0,1,n)=  0.888420656508
n= 66 D(0,1,n)=  -1.95277200689
n= 67 D(0,1,n)=  -0.0920672486631
n= 68 D(0,1,n)=  2.96813524751
n= 69 D(0,1,n)=  -0.509993981453
n= 70 D(0,1,n)=  -0.0165820590386
n= 71 D(0,1,n)=  -1.79632204966
n= 72 D(0,1,n)=  0.0234978639215
n= 73 D(0,1,n)=  -0.00252699037489
n= 74 D(0,1,n)=  -0.0398228523993
n= 75 D(0,1,n)=  0.41036226129
n= 76 D(0,1,n)=  0.125669989686
n= 77 D(0,1,n)=  -0.0736486387757
v=  [-0.00031415326595930261, 0.00026569600748725273, 0.00036306212783722511, -0.00015446106818868058, -0.00021652823903219479, -0.00020218433332075506, -0.00071993568913128285, 0.00029875837798635379, 3.5734750509686577e-05, 0.00030605714013068927, -6.4016781940349579e-05, -0.00037613598721788398, -2.9580401940572884e-06, -0.001179347369000503, -0.00066133279103144991, -2.2740840920486208e-05, 0.00047219941724681254, 0.00028140538397101431, -0.0015251180486813376, 0.00089544319492650658, 0.001468761748712947, -0.0018789939846538422, 0.00016512223649747584, 0.00036509729928655256, 0.0017916387975195685, -0.0043349526090807602, 0.0039243306447763054, -0.0013720599410709212, -0.002421045528163788, -0.00086764496451442014, 0.0012102690692987917, -0.00020496662191363076, -0.003142064928598642, 0.0010597916350109779, 0.00031880077008427022, -0.00025288592169870271, -0.0019176890365885503, 0.00047143502215161819, 0.0018897179186058749, 0.00059401904186640682, 0.00018418562202875409, 5.2279279863273857e-05, 0.0047571707916167078, -0.002155792596272669, -0.00046373600261355165, -0.00035644452328761965, 0.00060554046290676393, -0.00011970327204501339, -0.00059392901169844439, 0.00019659019976571177, -9.4727921134359004e-05, 9.2956035998636942e-05, -0.0010587848035128122, 0.00076417752074935564, -0.00037179496380924048, 0.0010542741272042222, -0.00032352559984551757, -0.00027154059208705611, -0.0015609277610147856, 0.00032802982917597276, -0.00017376934590201823, 0.00058774575642806871, 0.00049674074301242813, 0.00076074436121906838, -0.0015405238909521209, -0.00093144724019537462, 6.7228935997279318e-05, -0.0005976861764500547, -0.00010906784411493782, -0.00057166209744851694, 0.00013742785014970381, -0.0023191518670579244, 0.0012703054942100284, -0.00073956632060334139, 0.00019894090809315944, 0.0015042051284642709, -4.3968279116925512e-05, 0.0016880978907624592]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999761
Pold_max = 1.9999137
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999137
den_err = 1.9989330
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999926
Pold_max = 1.9999761
den_err = 1.9999363
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999968
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999940
Pold_max = 1.9999926
den_err = 1.9999971
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999962
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999940
Pold_max = 1.9999940
den_err = 1.9999962
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999819
Pold_max = 1.9999998
den_err = 0.39999925
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999218
Pold_max = 1.6004715
den_err = 0.31999525
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9391577
Pold_max = 1.5462344
den_err = 0.25598417
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5615400
Pold_max = 1.4675465
den_err = 0.19163060
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5422110
Pold_max = 1.4081417
den_err = 0.13463549
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5278295
Pold_max = 1.3533684
den_err = 0.11029886
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5177326
Pold_max = 1.3490835
den_err = 0.089632633
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5108858
Pold_max = 1.3775102
den_err = 0.072533909
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5063656
Pold_max = 1.3992146
den_err = 0.058560373
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5034677
Pold_max = 1.4158860
den_err = 0.047214981
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5016866
Pold_max = 1.4287584
den_err = 0.038037334
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5006693
Pold_max = 1.4415831
den_err = 0.030629496
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5001710
Pold_max = 1.4536038
den_err = 0.024658218
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5000228
Pold_max = 1.4630169
den_err = 0.019848955
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5001077
Pold_max = 1.4704477
den_err = 0.015977595
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5003448
Pold_max = 1.4763627
den_err = 0.012862195
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5006778
Pold_max = 1.4811117
den_err = 0.010355554
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5010676
Pold_max = 1.4849583
den_err = 0.0083388432
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5014873
Pold_max = 1.4881022
den_err = 0.0069037727
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5019182
Pold_max = 1.4906953
den_err = 0.0059398533
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5023479
Pold_max = 1.4928537
den_err = 0.0051093912
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5027677
Pold_max = 1.4946666
den_err = 0.0043964350
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5031724
Pold_max = 1.4962028
den_err = 0.0037857910
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5035584
Pold_max = 1.4975158
den_err = 0.0032635190
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5039240
Pold_max = 1.4986471
den_err = 0.0028171384
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5042681
Pold_max = 1.4996294
den_err = 0.0024356610
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5045908
Pold_max = 1.5004883
den_err = 0.0021095287
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5048923
Pold_max = 1.5012443
den_err = 0.0018304990
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5051732
Pold_max = 1.5019136
den_err = 0.0015915099
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5054346
Pold_max = 1.5025093
den_err = 0.0013865393
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5056772
Pold_max = 1.5030421
den_err = 0.0012104697
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5059023
Pold_max = 1.5035206
den_err = 0.0010589627
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5061109
Pold_max = 1.5039519
den_err = 0.00092834680
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5063040
Pold_max = 1.5043420
den_err = 0.00081551783
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5064828
Pold_max = 1.5046958
den_err = 0.00071785249
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5066482
Pold_max = 1.5050174
den_err = 0.00063313398
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5068011
Pold_max = 1.5053105
den_err = 0.00055948826
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5069425
Pold_max = 1.5055780
den_err = 0.00049532996
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5070733
Pold_max = 1.5058227
den_err = 0.00043931661
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5071942
Pold_max = 1.5060466
den_err = 0.00039031002
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5073060
Pold_max = 1.5062520
den_err = 0.00034734381
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5074093
Pold_max = 1.5064404
den_err = 0.00030959618
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5075049
Pold_max = 1.5066135
den_err = 0.00027636699
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5075933
Pold_max = 1.5067727
den_err = 0.00024705868
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5076750
Pold_max = 1.5069191
den_err = 0.00022116018
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5077507
Pold_max = 1.5070540
den_err = 0.00019823349
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5078206
Pold_max = 1.5071782
den_err = 0.00017790246
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5078854
Pold_max = 1.5072927
den_err = 0.00015984328
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5079453
Pold_max = 1.5073983
den_err = 0.00014377666
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5080008
Pold_max = 1.5074957
den_err = 0.00012946112
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5080522
Pold_max = 1.5075856
den_err = 0.00011668742
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5080998
Pold_max = 1.5076687
den_err = 0.00010527387
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5081439
Pold_max = 1.5077454
den_err = 9.5062317e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5081847
Pold_max = 1.5078162
den_err = 8.5914862e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5082226
Pold_max = 1.5078818
den_err = 7.7710966e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5082577
Pold_max = 1.5079424
den_err = 7.0345070e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5082903
Pold_max = 1.5079984
den_err = 6.3724545e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5083204
Pold_max = 1.5080503
den_err = 5.7767955e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5083484
Pold_max = 1.5080983
den_err = 5.2403568e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5083744
Pold_max = 1.5081427
den_err = 4.7568093e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5083985
Pold_max = 1.5081839
den_err = 4.3205588e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5084209
Pold_max = 1.5082220
den_err = 3.9266525e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5084417
Pold_max = 1.5082573
den_err = 3.5706988e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5084610
Pold_max = 1.5082900
den_err = 3.2487978e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5084789
Pold_max = 1.5083203
den_err = 2.9574815e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5084956
Pold_max = 1.5083485
den_err = 2.6936614e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5085110
Pold_max = 1.5083746
den_err = 2.4545838e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5085254
Pold_max = 1.5083988
den_err = 2.2451749e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5085387
Pold_max = 1.5084212
den_err = 2.0835844e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5085512
Pold_max = 1.5084420
den_err = 1.9340320e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5085627
Pold_max = 1.5084614
den_err = 1.7955833e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5085734
Pold_max = 1.5084793
den_err = 1.6673800e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5085834
Pold_max = 1.5084960
den_err = 1.5486329e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5085927
Pold_max = 1.5085115
den_err = 1.4386165e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5086014
Pold_max = 1.5085259
den_err = 1.3366635e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5086094
Pold_max = 1.5085393
den_err = 1.2421596e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5086169
Pold_max = 1.5085517
den_err = 1.1545397e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5086238
Pold_max = 1.5085632
den_err = 1.0732831e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5086303
Pold_max = 1.5085740
den_err = 9.9791044e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9260000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7130000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -507.84997
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3690000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -508.11775
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.17100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.5880000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.596
actual force: n=  0 MOL[i].f[n]=  0.0093858462086
all forces: n= 

s=  0 force(s,n)=  (0.0093858462086-0j)
s=  1 force(s,n)=  (0.0108605016118-0j)
actual force: n=  1 MOL[i].f[n]=  0.116972494032
all forces: n= 

s=  0 force(s,n)=  (0.116972494032-0j)
s=  1 force(s,n)=  (0.110283180211-0j)
actual force: n=  2 MOL[i].f[n]=  0.0671114438001
all forces: n= 

s=  0 force(s,n)=  (0.0671114438001-0j)
s=  1 force(s,n)=  (0.0683676500231-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0865078054867
all forces: n= 

s=  0 force(s,n)=  (-0.0865078054867-0j)
s=  1 force(s,n)=  (-0.064282561512-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0621766077783
all forces: n= 

s=  0 force(s,n)=  (-0.0621766077783-0j)
s=  1 force(s,n)=  (-0.017379607972-0j)
actual force: n=  5 MOL[i].f[n]=  0.096875927253
all forces: n= 

s=  0 force(s,n)=  (0.096875927253-0j)
s=  1 force(s,n)=  (0.0895489841112-0j)
actual force: n=  6 MOL[i].f[n]=  0.0997083747148
all forces: n= 

s=  0 force(s,n)=  (0.0997083747148-0j)
s=  1 force(s,n)=  (0.0531728311613-0j)
actual force: n=  7 MOL[i].f[n]=  0.0648725904286
all forces: n= 

s=  0 force(s,n)=  (0.0648725904286-0j)
s=  1 force(s,n)=  (0.0212112768875-0j)
actual force: n=  8 MOL[i].f[n]=  -0.124833295777
all forces: n= 

s=  0 force(s,n)=  (-0.124833295777-0j)
s=  1 force(s,n)=  (-0.101618585293-0j)
actual force: n=  9 MOL[i].f[n]=  0.0129801802043
all forces: n= 

s=  0 force(s,n)=  (0.0129801802043-0j)
s=  1 force(s,n)=  (0.0142010662371-0j)
actual force: n=  10 MOL[i].f[n]=  0.0170748593407
all forces: n= 

s=  0 force(s,n)=  (0.0170748593407-0j)
s=  1 force(s,n)=  (0.0167851573324-0j)
actual force: n=  11 MOL[i].f[n]=  0.0267247904622
all forces: n= 

s=  0 force(s,n)=  (0.0267247904622-0j)
s=  1 force(s,n)=  (0.0223233017661-0j)
actual force: n=  12 MOL[i].f[n]=  0.0329520286424
all forces: n= 

s=  0 force(s,n)=  (0.0329520286424-0j)
s=  1 force(s,n)=  (0.000310592575938-0j)
actual force: n=  13 MOL[i].f[n]=  0.018910381336
all forces: n= 

s=  0 force(s,n)=  (0.018910381336-0j)
s=  1 force(s,n)=  (-0.00600207936674-0j)
actual force: n=  14 MOL[i].f[n]=  0.0213520106866
all forces: n= 

s=  0 force(s,n)=  (0.0213520106866-0j)
s=  1 force(s,n)=  (0.0202539242642-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0648134319878
all forces: n= 

s=  0 force(s,n)=  (-0.0648134319878-0j)
s=  1 force(s,n)=  (-0.0347062967569-0j)
actual force: n=  16 MOL[i].f[n]=  -0.192199995153
all forces: n= 

s=  0 force(s,n)=  (-0.192199995153-0j)
s=  1 force(s,n)=  (-0.163841576768-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0998787438179
all forces: n= 

s=  0 force(s,n)=  (-0.0998787438179-0j)
s=  1 force(s,n)=  (-0.108484740716-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0114076039712
all forces: n= 

s=  0 force(s,n)=  (-0.0114076039712-0j)
s=  1 force(s,n)=  (-0.0108929548809-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0107581699004
all forces: n= 

s=  0 force(s,n)=  (-0.0107581699004-0j)
s=  1 force(s,n)=  (-0.0104804640183-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00848266094578
all forces: n= 

s=  0 force(s,n)=  (-0.00848266094578-0j)
s=  1 force(s,n)=  (-0.00808355268268-0j)
actual force: n=  21 MOL[i].f[n]=  0.0106985985949
all forces: n= 

s=  0 force(s,n)=  (0.0106985985949-0j)
s=  1 force(s,n)=  (0.0107174288215-0j)
actual force: n=  22 MOL[i].f[n]=  -0.044422317907
all forces: n= 

s=  0 force(s,n)=  (-0.044422317907-0j)
s=  1 force(s,n)=  (-0.0441794352869-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0321264356338
all forces: n= 

s=  0 force(s,n)=  (-0.0321264356338-0j)
s=  1 force(s,n)=  (-0.0308261875567-0j)
actual force: n=  24 MOL[i].f[n]=  0.0200050520196
all forces: n= 

s=  0 force(s,n)=  (0.0200050520196-0j)
s=  1 force(s,n)=  (0.0195870993471-0j)
actual force: n=  25 MOL[i].f[n]=  0.013662322902
all forces: n= 

s=  0 force(s,n)=  (0.013662322902-0j)
s=  1 force(s,n)=  (0.0138294321598-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0227501241411
all forces: n= 

s=  0 force(s,n)=  (-0.0227501241411-0j)
s=  1 force(s,n)=  (-0.0223575511244-0j)
actual force: n=  27 MOL[i].f[n]=  8.40299171669e-05
all forces: n= 

s=  0 force(s,n)=  (8.40299171669e-05-0j)
s=  1 force(s,n)=  (0.00129043610241-0j)
actual force: n=  28 MOL[i].f[n]=  0.0383464109273
all forces: n= 

s=  0 force(s,n)=  (0.0383464109273-0j)
s=  1 force(s,n)=  (0.0364878061747-0j)
actual force: n=  29 MOL[i].f[n]=  0.0235407398424
all forces: n= 

s=  0 force(s,n)=  (0.0235407398424-0j)
s=  1 force(s,n)=  (0.0243225573476-0j)
actual force: n=  30 MOL[i].f[n]=  -0.00224217909396
all forces: n= 

s=  0 force(s,n)=  (-0.00224217909396-0j)
s=  1 force(s,n)=  (9.2519352201e-05-0j)
actual force: n=  31 MOL[i].f[n]=  0.0264399900475
all forces: n= 

s=  0 force(s,n)=  (0.0264399900475-0j)
s=  1 force(s,n)=  (0.0244340731271-0j)
actual force: n=  32 MOL[i].f[n]=  0.0193143775509
all forces: n= 

s=  0 force(s,n)=  (0.0193143775509-0j)
s=  1 force(s,n)=  (0.0200719681852-0j)
actual force: n=  33 MOL[i].f[n]=  0.0256877571885
all forces: n= 

s=  0 force(s,n)=  (0.0256877571885-0j)
s=  1 force(s,n)=  (0.0917010944308-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0105262775902
all forces: n= 

s=  0 force(s,n)=  (-0.0105262775902-0j)
s=  1 force(s,n)=  (-0.0090488538671-0j)
actual force: n=  35 MOL[i].f[n]=  0.0345234560096
all forces: n= 

s=  0 force(s,n)=  (0.0345234560096-0j)
s=  1 force(s,n)=  (0.0731125363238-0j)
actual force: n=  36 MOL[i].f[n]=  -0.00401327076231
all forces: n= 

s=  0 force(s,n)=  (-0.00401327076231-0j)
s=  1 force(s,n)=  (-0.011426231311-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0125074627535
all forces: n= 

s=  0 force(s,n)=  (-0.0125074627535-0j)
s=  1 force(s,n)=  (-0.0159003451838-0j)
actual force: n=  38 MOL[i].f[n]=  0.0196147444753
all forces: n= 

s=  0 force(s,n)=  (0.0196147444753-0j)
s=  1 force(s,n)=  (0.0193423861371-0j)
actual force: n=  39 MOL[i].f[n]=  0.0353154678991
all forces: n= 

s=  0 force(s,n)=  (0.0353154678991-0j)
s=  1 force(s,n)=  (-0.0669263960031-0j)
actual force: n=  40 MOL[i].f[n]=  -0.00853203617418
all forces: n= 

s=  0 force(s,n)=  (-0.00853203617418-0j)
s=  1 force(s,n)=  (0.00864770288006-0j)
actual force: n=  41 MOL[i].f[n]=  0.00725412418623
all forces: n= 

s=  0 force(s,n)=  (0.00725412418623-0j)
s=  1 force(s,n)=  (-0.0122522789083-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0578855397302
all forces: n= 

s=  0 force(s,n)=  (-0.0578855397302-0j)
s=  1 force(s,n)=  (-0.0312587276238-0j)
actual force: n=  43 MOL[i].f[n]=  0.0629370505509
all forces: n= 

s=  0 force(s,n)=  (0.0629370505509-0j)
s=  1 force(s,n)=  (0.0450174945372-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0432828138109
all forces: n= 

s=  0 force(s,n)=  (-0.0432828138109-0j)
s=  1 force(s,n)=  (-0.0379486700808-0j)
actual force: n=  45 MOL[i].f[n]=  -0.106197034053
all forces: n= 

s=  0 force(s,n)=  (-0.106197034053-0j)
s=  1 force(s,n)=  (-0.0469833722787-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0930467390133
all forces: n= 

s=  0 force(s,n)=  (-0.0930467390133-0j)
s=  1 force(s,n)=  (-0.0643634880715-0j)
actual force: n=  47 MOL[i].f[n]=  0.100759394164
all forces: n= 

s=  0 force(s,n)=  (0.100759394164-0j)
s=  1 force(s,n)=  (0.0534278062327-0j)
actual force: n=  48 MOL[i].f[n]=  0.148682541718
all forces: n= 

s=  0 force(s,n)=  (0.148682541718-0j)
s=  1 force(s,n)=  (0.101252152282-0j)
actual force: n=  49 MOL[i].f[n]=  0.0469542484447
all forces: n= 

s=  0 force(s,n)=  (0.0469542484447-0j)
s=  1 force(s,n)=  (0.0462931245045-0j)
actual force: n=  50 MOL[i].f[n]=  0.124818797688
all forces: n= 

s=  0 force(s,n)=  (0.124818797688-0j)
s=  1 force(s,n)=  (0.12947867877-0j)
actual force: n=  51 MOL[i].f[n]=  -0.106984380089
all forces: n= 

s=  0 force(s,n)=  (-0.106984380089-0j)
s=  1 force(s,n)=  (-0.112637772559-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0293471342897
all forces: n= 

s=  0 force(s,n)=  (-0.0293471342897-0j)
s=  1 force(s,n)=  (-0.0422582519768-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0209500969397
all forces: n= 

s=  0 force(s,n)=  (-0.0209500969397-0j)
s=  1 force(s,n)=  (0.0223412476061-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0792224548569
all forces: n= 

s=  0 force(s,n)=  (-0.0792224548569-0j)
s=  1 force(s,n)=  (-0.0713437300805-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0117762767532
all forces: n= 

s=  0 force(s,n)=  (-0.0117762767532-0j)
s=  1 force(s,n)=  (-0.0133055255151-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0324699941813
all forces: n= 

s=  0 force(s,n)=  (-0.0324699941813-0j)
s=  1 force(s,n)=  (-0.064166737463-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00596303179021
all forces: n= 

s=  0 force(s,n)=  (-0.00596303179021-0j)
s=  1 force(s,n)=  (-0.00488943528359-0j)
actual force: n=  58 MOL[i].f[n]=  0.00116306059475
all forces: n= 

s=  0 force(s,n)=  (0.00116306059475-0j)
s=  1 force(s,n)=  (-0.000844621962482-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0637988717892
all forces: n= 

s=  0 force(s,n)=  (-0.0637988717892-0j)
s=  1 force(s,n)=  (-0.0649918671174-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0578124800057
all forces: n= 

s=  0 force(s,n)=  (-0.0578124800057-0j)
s=  1 force(s,n)=  (-0.0230111075626-0j)
actual force: n=  61 MOL[i].f[n]=  0.0217894974108
all forces: n= 

s=  0 force(s,n)=  (0.0217894974108-0j)
s=  1 force(s,n)=  (0.0167667774568-0j)
actual force: n=  62 MOL[i].f[n]=  -0.104802877938
all forces: n= 

s=  0 force(s,n)=  (-0.104802877938-0j)
s=  1 force(s,n)=  (-0.110221206397-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0345678739433
all forces: n= 

s=  0 force(s,n)=  (-0.0345678739433-0j)
s=  1 force(s,n)=  (-0.0342282411983-0j)
actual force: n=  64 MOL[i].f[n]=  0.0603748896249
all forces: n= 

s=  0 force(s,n)=  (0.0603748896249-0j)
s=  1 force(s,n)=  (0.0610404138043-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0421494922477
all forces: n= 

s=  0 force(s,n)=  (-0.0421494922477-0j)
s=  1 force(s,n)=  (-0.0417983752244-0j)
actual force: n=  66 MOL[i].f[n]=  0.172051153764
all forces: n= 

s=  0 force(s,n)=  (0.172051153764-0j)
s=  1 force(s,n)=  (0.159361013662-0j)
actual force: n=  67 MOL[i].f[n]=  -0.00591100859212
all forces: n= 

s=  0 force(s,n)=  (-0.00591100859212-0j)
s=  1 force(s,n)=  (-0.00423925391121-0j)
actual force: n=  68 MOL[i].f[n]=  0.00567388336305
all forces: n= 

s=  0 force(s,n)=  (0.00567388336305-0j)
s=  1 force(s,n)=  (0.012439879958-0j)
actual force: n=  69 MOL[i].f[n]=  0.0789351583391
all forces: n= 

s=  0 force(s,n)=  (0.0789351583391-0j)
s=  1 force(s,n)=  (0.0789408951855-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00570647143783
all forces: n= 

s=  0 force(s,n)=  (-0.00570647143783-0j)
s=  1 force(s,n)=  (-0.00573460134194-0j)
actual force: n=  71 MOL[i].f[n]=  0.0252365930386
all forces: n= 

s=  0 force(s,n)=  (0.0252365930386-0j)
s=  1 force(s,n)=  (0.0251833347287-0j)
actual force: n=  72 MOL[i].f[n]=  0.00179175490202
all forces: n= 

s=  0 force(s,n)=  (0.00179175490202-0j)
s=  1 force(s,n)=  (0.00165993583985-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00445046657196
all forces: n= 

s=  0 force(s,n)=  (-0.00445046657196-0j)
s=  1 force(s,n)=  (-0.00397484305888-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0138806651778
all forces: n= 

s=  0 force(s,n)=  (-0.0138806651778-0j)
s=  1 force(s,n)=  (-0.0137310423394-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0306608583427
all forces: n= 

s=  0 force(s,n)=  (-0.0306608583427-0j)
s=  1 force(s,n)=  (-0.0305607395593-0j)
actual force: n=  76 MOL[i].f[n]=  0.00186316827477
all forces: n= 

s=  0 force(s,n)=  (0.00186316827477-0j)
s=  1 force(s,n)=  (0.000756509225434-0j)
actual force: n=  77 MOL[i].f[n]=  0.0366057898813
all forces: n= 

s=  0 force(s,n)=  (0.0366057898813-0j)
s=  1 force(s,n)=  (0.0362665394486-0j)
half  4.30644431676 -3.38182397791 -0.0865078054867 -113.563816798
end  4.30644431676 -4.24690203277 -0.0865078054867 0.214437646464
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.30644431676 -4.24690203277 -0.0865078054867
n= 0 D(0,1,n)=  2.06843150071
n= 1 D(0,1,n)=  0.902588335374
n= 2 D(0,1,n)=  0.843282186517
n= 3 D(0,1,n)=  0.336460165683
n= 4 D(0,1,n)=  1.68428281543
n= 5 D(0,1,n)=  0.399377923727
n= 6 D(0,1,n)=  0.0278395506955
n= 7 D(0,1,n)=  0.118347005327
n= 8 D(0,1,n)=  -1.51700046961
n= 9 D(0,1,n)=  1.05510983036
n= 10 D(0,1,n)=  -3.91611713726
n= 11 D(0,1,n)=  4.24466659048
n= 12 D(0,1,n)=  -1.65379666506
n= 13 D(0,1,n)=  5.93066965972
n= 14 D(0,1,n)=  -1.40125725634
n= 15 D(0,1,n)=  -1.66866142506
n= 16 D(0,1,n)=  -3.15183316507
n= 17 D(0,1,n)=  -2.74268556713
n= 18 D(0,1,n)=  -0.976212674785
n= 19 D(0,1,n)=  -0.45461383715
n= 20 D(0,1,n)=  0.57799751887
n= 21 D(0,1,n)=  -0.0852090097024
n= 22 D(0,1,n)=  -1.15500452461
n= 23 D(0,1,n)=  0.0453855731666
n= 24 D(0,1,n)=  0.0497477753349
n= 25 D(0,1,n)=  -1.38495451345
n= 26 D(0,1,n)=  -0.482382917368
n= 27 D(0,1,n)=  0.443931011116
n= 28 D(0,1,n)=  -0.489242348339
n= 29 D(0,1,n)=  -0.00406608809238
n= 30 D(0,1,n)=  0.0987787311946
n= 31 D(0,1,n)=  0.117331592604
n= 32 D(0,1,n)=  -0.101160770438
n= 33 D(0,1,n)=  1.4276356051
n= 34 D(0,1,n)=  0.439970047147
n= 35 D(0,1,n)=  -0.0568568958015
n= 36 D(0,1,n)=  0.17715938496
n= 37 D(0,1,n)=  -0.654764119416
n= 38 D(0,1,n)=  1.04387961621
n= 39 D(0,1,n)=  -3.56504754578
n= 40 D(0,1,n)=  3.94004394261
n= 41 D(0,1,n)=  -1.35335986477
n= 42 D(0,1,n)=  0.429965072547
n= 43 D(0,1,n)=  -1.71146764034
n= 44 D(0,1,n)=  0.698359582588
n= 45 D(0,1,n)=  0.0505997947824
n= 46 D(0,1,n)=  -0.00209105480237
n= 47 D(0,1,n)=  1.21820817026
n= 48 D(0,1,n)=  1.19295353544
n= 49 D(0,1,n)=  4.8625148153
n= 50 D(0,1,n)=  -1.78353022744
n= 51 D(0,1,n)=  0.0549000298098
n= 52 D(0,1,n)=  0.450001376862
n= 53 D(0,1,n)=  -0.0467662688784
n= 54 D(0,1,n)=  1.30401480438
n= 55 D(0,1,n)=  -1.45918520851
n= 56 D(0,1,n)=  1.70528149783
n= 57 D(0,1,n)=  -1.95662597348
n= 58 D(0,1,n)=  -3.1403427637
n= 59 D(0,1,n)=  1.92952980679
n= 60 D(0,1,n)=  -2.46574966239
n= 61 D(0,1,n)=  0.156001555002
n= 62 D(0,1,n)=  0.469397496058
n= 63 D(0,1,n)=  0.508447498297
n= 64 D(0,1,n)=  -0.161866119875
n= 65 D(0,1,n)=  -0.0718348841404
n= 66 D(0,1,n)=  2.25874042816
n= 67 D(0,1,n)=  -0.917104049368
n= 68 D(0,1,n)=  -1.91760914685
n= 69 D(0,1,n)=  0.258085550867
n= 70 D(0,1,n)=  -0.0177308752954
n= 71 D(0,1,n)=  -1.49879877078
n= 72 D(0,1,n)=  0.0454276430173
n= 73 D(0,1,n)=  -0.015825475082
n= 74 D(0,1,n)=  0.0794216445658
n= 75 D(0,1,n)=  0.583075043811
n= 76 D(0,1,n)=  0.0303916868931
n= 77 D(0,1,n)=  -0.277478479444
v=  [-0.00030557950315730586, 0.00037254779217423158, 0.00042436694656681475, -0.00023348403407588947, -0.00027332519426419191, -0.00011369031764747797, -0.00062885429538389419, 0.0003580180537070961, -7.8297702611792978e-05, 0.00031791424749486356, -4.8419275800684264e-05, -0.00035172348255251376, 2.7142908739638899e-05, -0.0011620731541383781, -0.000641828201791028, -8.1946476714736606e-05, 0.00029662897507627423, 0.00019016836181820639, -0.0016492905450653261, 0.00077833982980038126, 0.0013764274436058261, -0.0017625390569849862, -0.00031841752554316404, 1.5398999569241726e-05, 0.0020093950639399863, -0.0041862373534112688, 0.0036766940933341242, -0.0013711452700662207, -0.0020036424008953932, -0.00061140251076714552, 0.0011858628069372553, 8.2834355124093828e-05, -0.0029318266977963392, 0.0010799131337772233, 0.00031055542269993594, -0.00022584332423074911, -0.0019613737446551381, 0.00033529049281330614, 0.0021032256625267134, 0.00062168203083608393, 0.00017750238557129758, 5.7961514002763396e-05, 0.0041270830018419018, -0.0014707187892143386, -0.00093487218993209133, -0.00045345316374621508, 0.0005205443259501865, -2.7661795290290395e-05, -0.00045811080019568339, 0.00023948186661851506, 1.9291288303074745e-05, -4.7718276390578555e-06, -0.0010855927612319308, 0.00074504007082235805, -0.00044416292312151034, 0.0010435167590001296, -0.00035318622096646368, -0.00033644857322642194, -0.0015482677723036766, -0.00036642495699613345, -0.0002265797669922856, 0.000607649980109491, 0.00040100563331251209, 0.00038447084987838461, -0.00088333936889350984, -0.0013902471500567364, 0.00022439385745441336, -0.00060308575198784466, -0.00010388487722629929, 0.00028755213265523093, 7.531254479995378e-05, -0.0020444499431708802, 0.0012898088605307792, -0.00078800993292624851, 4.7848982834499597e-05, 0.0011704597309816639, -2.368757368169075e-05, 0.0020865542469922075]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999759
Pold_max = 1.9999206
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999206
den_err = 1.9989225
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999926
Pold_max = 1.9999759
den_err = 1.9999366
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999969
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999940
Pold_max = 1.9999926
den_err = 1.9999972
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999962
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999940
Pold_max = 1.9999940
den_err = 1.9999962
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999818
Pold_max = 1.9999998
den_err = 0.39999924
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999209
Pold_max = 1.6004619
den_err = 0.31999522
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9450698
Pold_max = 1.5450514
den_err = 0.25598402
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5668329
Pold_max = 1.4668689
den_err = 0.19283968
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5459898
Pold_max = 1.4078701
den_err = 0.13411321
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5306944
Pold_max = 1.3535957
den_err = 0.10984558
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5200448
Pold_max = 1.3450196
den_err = 0.089237908
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5128658
Pold_max = 1.3723749
den_err = 0.072193833
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5081476
Pold_max = 1.3931439
den_err = 0.058270179
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5051331
Pold_max = 1.4090051
den_err = 0.046968980
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5032848
Pold_max = 1.4283945
den_err = 0.037829622
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5022302
Pold_max = 1.4437422
den_err = 0.030454458
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5017128
Pold_max = 1.4556507
den_err = 0.024510784
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5015566
Pold_max = 1.4649666
den_err = 0.019724687
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5016402
Pold_max = 1.4723159
den_err = 0.015872688
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5018798
Pold_max = 1.4781640
den_err = 0.012773431
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5022176
Pold_max = 1.4828592
den_err = 0.010280235
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5026136
Pold_max = 1.4866633
den_err = 0.0082747193
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5030400
Pold_max = 1.4897742
den_err = 0.0067886500
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5034781
Pold_max = 1.4923421
den_err = 0.0058356568
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5039150
Pold_max = 1.4944817
den_err = 0.0050149250
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5043420
Pold_max = 1.4962810
den_err = 0.0043106459
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5047536
Pold_max = 1.4978078
den_err = 0.0037077527
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5051465
Pold_max = 1.4991146
den_err = 0.0031924171
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5055187
Pold_max = 1.5002424
den_err = 0.0027522566
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5058693
Pold_max = 1.5012232
den_err = 0.0023763691
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5061982
Pold_max = 1.5020823
den_err = 0.0020552714
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5065058
Pold_max = 1.5028397
den_err = 0.0017807863
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5067927
Pold_max = 1.5035114
den_err = 0.0015459087
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5070598
Pold_max = 1.5041103
den_err = 0.0013446658
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5073080
Pold_max = 1.5046468
den_err = 0.0011719830
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5075385
Pold_max = 1.5051294
den_err = 0.0010235593
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5077523
Pold_max = 1.5055651
den_err = 0.00089575561
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5079505
Pold_max = 1.5059598
den_err = 0.00078549596
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5081341
Pold_max = 1.5063183
den_err = 0.00069018186
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5083042
Pold_max = 1.5066447
den_err = 0.00060761813
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5084617
Pold_max = 1.5069426
den_err = 0.00053594973
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5086076
Pold_max = 1.5072149
den_err = 0.00047360803
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5087426
Pold_max = 1.5074643
den_err = 0.00041926537
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5088676
Pold_max = 1.5076929
den_err = 0.00037179668
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5089833
Pold_max = 1.5079029
den_err = 0.00033024725
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5090905
Pold_max = 1.5080958
den_err = 0.00029380571
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5091897
Pold_max = 1.5082733
den_err = 0.00026178129
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5092817
Pold_max = 1.5084368
den_err = 0.00023358483
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5093668
Pold_max = 1.5085874
den_err = 0.00020871286
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5094457
Pold_max = 1.5087262
den_err = 0.00018673425
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5095188
Pold_max = 1.5088543
den_err = 0.00016727908
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5095866
Pold_max = 1.5089726
den_err = 0.00015002924
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5096494
Pold_max = 1.5090819
den_err = 0.00013471061
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5097077
Pold_max = 1.5091828
den_err = 0.00012108645
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5097617
Pold_max = 1.5092761
den_err = 0.00010895187
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5098118
Pold_max = 1.5093624
den_err = 9.8129160e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5098584
Pold_max = 1.5094423
den_err = 8.8463844e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5099015
Pold_max = 1.5095162
den_err = 7.9821384e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5099416
Pold_max = 1.5095846
den_err = 7.2084353e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5099788
Pold_max = 1.5096480
den_err = 6.5150057e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5100134
Pold_max = 1.5097067
den_err = 5.8928514e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5100456
Pold_max = 1.5097612
den_err = 5.3340733e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5100754
Pold_max = 1.5098116
den_err = 4.8317242e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5101032
Pold_max = 1.5098584
den_err = 4.3796837e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5101290
Pold_max = 1.5099018
den_err = 4.0271479e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5101529
Pold_max = 1.5099421
den_err = 3.7376775e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5101753
Pold_max = 1.5099794
den_err = 3.4699308e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5101960
Pold_max = 1.5100141
den_err = 3.2221943e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5102153
Pold_max = 1.5100464
den_err = 2.9928973e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5102333
Pold_max = 1.5100763
den_err = 2.7805994e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5102500
Pold_max = 1.5101041
den_err = 2.5839791e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5102656
Pold_max = 1.5101299
den_err = 2.4018228e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5102801
Pold_max = 1.5101540
den_err = 2.2330160e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5102936
Pold_max = 1.5101763
den_err = 2.0765345e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5103062
Pold_max = 1.5101971
den_err = 1.9314366e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5103179
Pold_max = 1.5102164
den_err = 1.7968563e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5103289
Pold_max = 1.5102343
den_err = 1.6719967e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5103390
Pold_max = 1.5102511
den_err = 1.5561243e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5103485
Pold_max = 1.5102666
den_err = 1.4485637e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5103574
Pold_max = 1.5102811
den_err = 1.3486928e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5103656
Pold_max = 1.5102946
den_err = 1.2559383e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5103733
Pold_max = 1.5103072
den_err = 1.1697716e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5103805
Pold_max = 1.5103188
den_err = 1.0897055e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5103872
Pold_max = 1.5103297
den_err = 1.0152904e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5103935
Pold_max = 1.5103399
den_err = 9.4611140e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Ground state calculations, time = 6.8640000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.8690000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -507.29951
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3700000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -507.54280
Resetting to ground state, time = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.4170000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.535
actual force: n=  0 MOL[i].f[n]=  0.00988540238818
all forces: n= 

s=  0 force(s,n)=  (0.00988540238818-0j)
s=  1 force(s,n)=  (0.00885332270996-0j)
actual force: n=  1 MOL[i].f[n]=  0.103651359282
all forces: n= 

s=  0 force(s,n)=  (0.103651359282-0j)
s=  1 force(s,n)=  (0.100488185518-0j)
actual force: n=  2 MOL[i].f[n]=  0.0541546050896
all forces: n= 

s=  0 force(s,n)=  (0.0541546050896-0j)
s=  1 force(s,n)=  (0.0586688007529-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0981026518821
all forces: n= 

s=  0 force(s,n)=  (-0.0981026518821-0j)
s=  1 force(s,n)=  (-0.0798456812474-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0569240820921
all forces: n= 

s=  0 force(s,n)=  (-0.0569240820921-0j)
s=  1 force(s,n)=  (-0.0240570681384-0j)
actual force: n=  5 MOL[i].f[n]=  0.103138070741
all forces: n= 

s=  0 force(s,n)=  (0.103138070741-0j)
s=  1 force(s,n)=  (0.0959836279596-0j)
actual force: n=  6 MOL[i].f[n]=  0.120257042571
all forces: n= 

s=  0 force(s,n)=  (0.120257042571-0j)
s=  1 force(s,n)=  (0.0799195178843-0j)
actual force: n=  7 MOL[i].f[n]=  0.0530356898598
all forces: n= 

s=  0 force(s,n)=  (0.0530356898598-0j)
s=  1 force(s,n)=  (0.0218244283458-0j)
actual force: n=  8 MOL[i].f[n]=  -0.149453030319
all forces: n= 

s=  0 force(s,n)=  (-0.149453030319-0j)
s=  1 force(s,n)=  (-0.129196640276-0j)
actual force: n=  9 MOL[i].f[n]=  -0.00284519830425
all forces: n= 

s=  0 force(s,n)=  (-0.00284519830425-0j)
s=  1 force(s,n)=  (0.000184052963457-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0050847205313
all forces: n= 

s=  0 force(s,n)=  (-0.0050847205313-0j)
s=  1 force(s,n)=  (-0.00745305095657-0j)
actual force: n=  11 MOL[i].f[n]=  0.0421957573987
all forces: n= 

s=  0 force(s,n)=  (0.0421957573987-0j)
s=  1 force(s,n)=  (0.0345457403226-0j)
actual force: n=  12 MOL[i].f[n]=  0.0386981530597
all forces: n= 

s=  0 force(s,n)=  (0.0386981530597-0j)
s=  1 force(s,n)=  (0.0143716936064-0j)
actual force: n=  13 MOL[i].f[n]=  0.0267845531017
all forces: n= 

s=  0 force(s,n)=  (0.0267845531017-0j)
s=  1 force(s,n)=  (0.00875117208237-0j)
actual force: n=  14 MOL[i].f[n]=  0.02133014067
all forces: n= 

s=  0 force(s,n)=  (0.02133014067-0j)
s=  1 force(s,n)=  (0.0230974619999-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0535725026722
all forces: n= 

s=  0 force(s,n)=  (-0.0535725026722-0j)
s=  1 force(s,n)=  (-0.0324982442663-0j)
actual force: n=  16 MOL[i].f[n]=  -0.20916055983
all forces: n= 

s=  0 force(s,n)=  (-0.20916055983-0j)
s=  1 force(s,n)=  (-0.19053770749-0j)
actual force: n=  17 MOL[i].f[n]=  -0.12580465516
all forces: n= 

s=  0 force(s,n)=  (-0.12580465516-0j)
s=  1 force(s,n)=  (-0.134066017114-0j)
actual force: n=  18 MOL[i].f[n]=  -0.00264795757071
all forces: n= 

s=  0 force(s,n)=  (-0.00264795757071-0j)
s=  1 force(s,n)=  (-0.00247966915556-0j)
actual force: n=  19 MOL[i].f[n]=  -0.00523245344138
all forces: n= 

s=  0 force(s,n)=  (-0.00523245344138-0j)
s=  1 force(s,n)=  (-0.00497546826002-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00946507504664
all forces: n= 

s=  0 force(s,n)=  (-0.00946507504664-0j)
s=  1 force(s,n)=  (-0.00908485684476-0j)
actual force: n=  21 MOL[i].f[n]=  0.0130643972431
all forces: n= 

s=  0 force(s,n)=  (0.0130643972431-0j)
s=  1 force(s,n)=  (0.0129909232578-0j)
actual force: n=  22 MOL[i].f[n]=  -0.044535954761
all forces: n= 

s=  0 force(s,n)=  (-0.044535954761-0j)
s=  1 force(s,n)=  (-0.044472185145-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0328501255754
all forces: n= 

s=  0 force(s,n)=  (-0.0328501255754-0j)
s=  1 force(s,n)=  (-0.031854271523-0j)
actual force: n=  24 MOL[i].f[n]=  0.0389096369469
all forces: n= 

s=  0 force(s,n)=  (0.0389096369469-0j)
s=  1 force(s,n)=  (0.038481986973-0j)
actual force: n=  25 MOL[i].f[n]=  0.040014287729
all forces: n= 

s=  0 force(s,n)=  (0.040014287729-0j)
s=  1 force(s,n)=  (0.0403683783942-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0347385114227
all forces: n= 

s=  0 force(s,n)=  (-0.0347385114227-0j)
s=  1 force(s,n)=  (-0.0344085796817-0j)
actual force: n=  27 MOL[i].f[n]=  0.00347563020662
all forces: n= 

s=  0 force(s,n)=  (0.00347563020662-0j)
s=  1 force(s,n)=  (0.00425902503328-0j)
actual force: n=  28 MOL[i].f[n]=  0.0464170971823
all forces: n= 

s=  0 force(s,n)=  (0.0464170971823-0j)
s=  1 force(s,n)=  (0.0452267947285-0j)
actual force: n=  29 MOL[i].f[n]=  0.0294017463863
all forces: n= 

s=  0 force(s,n)=  (0.0294017463863-0j)
s=  1 force(s,n)=  (0.0299449673461-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0251981206909
all forces: n= 

s=  0 force(s,n)=  (-0.0251981206909-0j)
s=  1 force(s,n)=  (-0.0235648871521-0j)
actual force: n=  31 MOL[i].f[n]=  0.0371647712596
all forces: n= 

s=  0 force(s,n)=  (0.0371647712596-0j)
s=  1 force(s,n)=  (0.0357588871021-0j)
actual force: n=  32 MOL[i].f[n]=  0.0496072338333
all forces: n= 

s=  0 force(s,n)=  (0.0496072338333-0j)
s=  1 force(s,n)=  (0.05000653213-0j)
actual force: n=  33 MOL[i].f[n]=  0.00211930880794
all forces: n= 

s=  0 force(s,n)=  (0.00211930880794-0j)
s=  1 force(s,n)=  (0.0680028416341-0j)
actual force: n=  34 MOL[i].f[n]=  -0.00478191002389
all forces: n= 

s=  0 force(s,n)=  (-0.00478191002389-0j)
s=  1 force(s,n)=  (-0.000584011460917-0j)
actual force: n=  35 MOL[i].f[n]=  0.0588003140107
all forces: n= 

s=  0 force(s,n)=  (0.0588003140107-0j)
s=  1 force(s,n)=  (0.0974835641772-0j)
actual force: n=  36 MOL[i].f[n]=  -0.000819104204565
all forces: n= 

s=  0 force(s,n)=  (-0.000819104204565-0j)
s=  1 force(s,n)=  (-0.00893271129938-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0173598872909
all forces: n= 

s=  0 force(s,n)=  (-0.0173598872909-0j)
s=  1 force(s,n)=  (-0.021779394576-0j)
actual force: n=  38 MOL[i].f[n]=  0.0169484471769
all forces: n= 

s=  0 force(s,n)=  (0.0169484471769-0j)
s=  1 force(s,n)=  (0.0164719242017-0j)
actual force: n=  39 MOL[i].f[n]=  0.0516910164653
all forces: n= 

s=  0 force(s,n)=  (0.0516910164653-0j)
s=  1 force(s,n)=  (-0.0555573438013-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0317386282099
all forces: n= 

s=  0 force(s,n)=  (-0.0317386282099-0j)
s=  1 force(s,n)=  (-0.00780488080228-0j)
actual force: n=  41 MOL[i].f[n]=  0.0210411235387
all forces: n= 

s=  0 force(s,n)=  (0.0210411235387-0j)
s=  1 force(s,n)=  (0.0001152627881-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0899456154848
all forces: n= 

s=  0 force(s,n)=  (-0.0899456154848-0j)
s=  1 force(s,n)=  (-0.0540142441975-0j)
actual force: n=  43 MOL[i].f[n]=  0.0908558989164
all forces: n= 

s=  0 force(s,n)=  (0.0908558989164-0j)
s=  1 force(s,n)=  (0.062723647245-0j)
actual force: n=  44 MOL[i].f[n]=  -0.045881009563
all forces: n= 

s=  0 force(s,n)=  (-0.045881009563-0j)
s=  1 force(s,n)=  (-0.0381915775682-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0885387931486
all forces: n= 

s=  0 force(s,n)=  (-0.0885387931486-0j)
s=  1 force(s,n)=  (-0.029728533784-0j)
actual force: n=  46 MOL[i].f[n]=  -0.105144426024
all forces: n= 

s=  0 force(s,n)=  (-0.105144426024-0j)
s=  1 force(s,n)=  (-0.0706290436901-0j)
actual force: n=  47 MOL[i].f[n]=  0.10415260133
all forces: n= 

s=  0 force(s,n)=  (0.10415260133-0j)
s=  1 force(s,n)=  (0.0513457439811-0j)
actual force: n=  48 MOL[i].f[n]=  0.15475683886
all forces: n= 

s=  0 force(s,n)=  (0.15475683886-0j)
s=  1 force(s,n)=  (0.102379003523-0j)
actual force: n=  49 MOL[i].f[n]=  0.0483567619769
all forces: n= 

s=  0 force(s,n)=  (0.0483567619769-0j)
s=  1 force(s,n)=  (0.0451933286813-0j)
actual force: n=  50 MOL[i].f[n]=  0.119436010148
all forces: n= 

s=  0 force(s,n)=  (0.119436010148-0j)
s=  1 force(s,n)=  (0.126057498823-0j)
actual force: n=  51 MOL[i].f[n]=  -0.1151727496
all forces: n= 

s=  0 force(s,n)=  (-0.1151727496-0j)
s=  1 force(s,n)=  (-0.119207495056-0j)
actual force: n=  52 MOL[i].f[n]=  -0.0157914753365
all forces: n= 

s=  0 force(s,n)=  (-0.0157914753365-0j)
s=  1 force(s,n)=  (-0.0295464164077-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0445375214701
all forces: n= 

s=  0 force(s,n)=  (-0.0445375214701-0j)
s=  1 force(s,n)=  (0.0038026027457-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0765875638951
all forces: n= 

s=  0 force(s,n)=  (-0.0765875638951-0j)
s=  1 force(s,n)=  (-0.0681744932524-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0189323267256
all forces: n= 

s=  0 force(s,n)=  (-0.0189323267256-0j)
s=  1 force(s,n)=  (-0.0199630630493-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0170274623626
all forces: n= 

s=  0 force(s,n)=  (-0.0170274623626-0j)
s=  1 force(s,n)=  (-0.0545463640637-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00525954496835
all forces: n= 

s=  0 force(s,n)=  (-0.00525954496835-0j)
s=  1 force(s,n)=  (-0.00413971743458-0j)
actual force: n=  58 MOL[i].f[n]=  0.00124698928918
all forces: n= 

s=  0 force(s,n)=  (0.00124698928918-0j)
s=  1 force(s,n)=  (-0.000759274905692-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0624732564475
all forces: n= 

s=  0 force(s,n)=  (-0.0624732564475-0j)
s=  1 force(s,n)=  (-0.063607427382-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0467788719159
all forces: n= 

s=  0 force(s,n)=  (-0.0467788719159-0j)
s=  1 force(s,n)=  (-0.0125909175304-0j)
actual force: n=  61 MOL[i].f[n]=  0.0118017323888
all forces: n= 

s=  0 force(s,n)=  (0.0118017323888-0j)
s=  1 force(s,n)=  (0.00668746167835-0j)
actual force: n=  62 MOL[i].f[n]=  -0.10306906065
all forces: n= 

s=  0 force(s,n)=  (-0.10306906065-0j)
s=  1 force(s,n)=  (-0.108789344909-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0320932487382
all forces: n= 

s=  0 force(s,n)=  (-0.0320932487382-0j)
s=  1 force(s,n)=  (-0.0318432617883-0j)
actual force: n=  64 MOL[i].f[n]=  0.0575192391762
all forces: n= 

s=  0 force(s,n)=  (0.0575192391762-0j)
s=  1 force(s,n)=  (0.0576506939557-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0375621652229
all forces: n= 

s=  0 force(s,n)=  (-0.0375621652229-0j)
s=  1 force(s,n)=  (-0.0372462378451-0j)
actual force: n=  66 MOL[i].f[n]=  0.154063393334
all forces: n= 

s=  0 force(s,n)=  (0.154063393334-0j)
s=  1 force(s,n)=  (0.142875850507-0j)
actual force: n=  67 MOL[i].f[n]=  0.00222945771347
all forces: n= 

s=  0 force(s,n)=  (0.00222945771347-0j)
s=  1 force(s,n)=  (0.00276281024351-0j)
actual force: n=  68 MOL[i].f[n]=  0.00311741711888
all forces: n= 

s=  0 force(s,n)=  (0.00311741711888-0j)
s=  1 force(s,n)=  (0.014118839151-0j)
actual force: n=  69 MOL[i].f[n]=  0.0755473021187
all forces: n= 

s=  0 force(s,n)=  (0.0755473021187-0j)
s=  1 force(s,n)=  (0.0752469603536-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00418562594872
all forces: n= 

s=  0 force(s,n)=  (-0.00418562594872-0j)
s=  1 force(s,n)=  (-0.0038306484612-0j)
actual force: n=  71 MOL[i].f[n]=  0.0285659020472
all forces: n= 

s=  0 force(s,n)=  (0.0285659020472-0j)
s=  1 force(s,n)=  (0.0285393428137-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00159074251304
all forces: n= 

s=  0 force(s,n)=  (-0.00159074251304-0j)
s=  1 force(s,n)=  (-0.00171451468571-0j)
actual force: n=  73 MOL[i].f[n]=  -0.00273987545161
all forces: n= 

s=  0 force(s,n)=  (-0.00273987545161-0j)
s=  1 force(s,n)=  (-0.00233343926618-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0153703318786
all forces: n= 

s=  0 force(s,n)=  (-0.0153703318786-0j)
s=  1 force(s,n)=  (-0.0151888156038-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0233154564121
all forces: n= 

s=  0 force(s,n)=  (-0.0233154564121-0j)
s=  1 force(s,n)=  (-0.0232734637959-0j)
actual force: n=  76 MOL[i].f[n]=  0.00253408779204
all forces: n= 

s=  0 force(s,n)=  (0.00253408779204-0j)
s=  1 force(s,n)=  (0.00128986463427-0j)
actual force: n=  77 MOL[i].f[n]=  0.0263428356289
all forces: n= 

s=  0 force(s,n)=  (0.0263428356289-0j)
s=  1 force(s,n)=  (0.0259982236189-0j)
half  4.30177463608 -5.11198008764 -0.0981026518821 -113.5482269
end  4.30177463608 -6.09300660646 -0.0981026518821 0.199273155765
Hopping probability matrix = 

     0.39736884     0.60263116
    0.044030655     0.95596934
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.30177463608 -6.09300660646 -0.0981026518821
n= 0 D(0,1,n)=  -3.24164226563
n= 1 D(0,1,n)=  0.510387982572
n= 2 D(0,1,n)=  -1.06507302729
n= 3 D(0,1,n)=  0.271240991184
n= 4 D(0,1,n)=  -1.07446297717
n= 5 D(0,1,n)=  -1.41216281891
n= 6 D(0,1,n)=  1.91009533671
n= 7 D(0,1,n)=  -1.35863309488
n= 8 D(0,1,n)=  -1.81158620137
n= 9 D(0,1,n)=  -4.45270765246
n= 10 D(0,1,n)=  0.583890753018
n= 11 D(0,1,n)=  -1.05849773346
n= 12 D(0,1,n)=  2.10993983441
n= 13 D(0,1,n)=  -1.48266779862
n= 14 D(0,1,n)=  5.17115086514
n= 15 D(0,1,n)=  2.64994567834
n= 16 D(0,1,n)=  -2.21763476326
n= 17 D(0,1,n)=  -2.1185364134
n= 18 D(0,1,n)=  0.949803764741
n= 19 D(0,1,n)=  1.32536337792
n= 20 D(0,1,n)=  0.904861856818
n= 21 D(0,1,n)=  0.39511075889
n= 22 D(0,1,n)=  2.33044499316
n= 23 D(0,1,n)=  0.530568227887
n= 24 D(0,1,n)=  -0.489524420844
n= 25 D(0,1,n)=  0.932739677977
n= 26 D(0,1,n)=  0.538194518564
n= 27 D(0,1,n)=  0.393117351349
n= 28 D(0,1,n)=  -0.108291378015
n= 29 D(0,1,n)=  0.229035686885
n= 30 D(0,1,n)=  0.15528795257
n= 31 D(0,1,n)=  -0.10581946981
n= 32 D(0,1,n)=  -0.305844525462
n= 33 D(0,1,n)=  -0.689594152336
n= 34 D(0,1,n)=  2.27267410624
n= 35 D(0,1,n)=  0.90572003947
n= 36 D(0,1,n)=  -1.08633677514
n= 37 D(0,1,n)=  -0.836606889491
n= 38 D(0,1,n)=  0.416106264306
n= 39 D(0,1,n)=  -0.598294048341
n= 40 D(0,1,n)=  0.70699018211
n= 41 D(0,1,n)=  -1.61455434086
n= 42 D(0,1,n)=  0.150654350326
n= 43 D(0,1,n)=  -1.83580454568
n= 44 D(0,1,n)=  1.12022015283
n= 45 D(0,1,n)=  0.226914911468
n= 46 D(0,1,n)=  0.0104607340981
n= 47 D(0,1,n)=  -0.645960099117
n= 48 D(0,1,n)=  1.32417417171
n= 49 D(0,1,n)=  1.97908883397
n= 50 D(0,1,n)=  2.90544349856
n= 51 D(0,1,n)=  0.964434973973
n= 52 D(0,1,n)=  -0.563525455171
n= 53 D(0,1,n)=  -0.410242853394
n= 54 D(0,1,n)=  0.166485208105
n= 55 D(0,1,n)=  3.32812352676
n= 56 D(0,1,n)=  -0.796800751477
n= 57 D(0,1,n)=  -0.2787196506
n= 58 D(0,1,n)=  -2.8048905939
n= 59 D(0,1,n)=  -2.44158765882
n= 60 D(0,1,n)=  -3.2649220178
n= 61 D(0,1,n)=  0.149846095653
n= 62 D(0,1,n)=  0.0190649966734
n= 63 D(0,1,n)=  -0.181827442078
n= 64 D(0,1,n)=  0.454214360507
n= 65 D(0,1,n)=  -0.542863963025
n= 66 D(0,1,n)=  1.97826721826
n= 67 D(0,1,n)=  -1.96245427786
n= 68 D(0,1,n)=  0.511561705532
n= 69 D(0,1,n)=  0.169114597814
n= 70 D(0,1,n)=  -0.376859704397
n= 71 D(0,1,n)=  1.20973646546
n= 72 D(0,1,n)=  0.0317627315962
n= 73 D(0,1,n)=  -0.0135857588684
n= 74 D(0,1,n)=  0.0633207041915
n= 75 D(0,1,n)=  0.437218593768
n= 76 D(0,1,n)=  0.157012083129
n= 77 D(0,1,n)=  -0.301274595718
v=  [-0.00029654940684047657, 0.0004672310150651017, 0.00047383597987024514, -0.00032309863555038816, -0.00032532408352069426, -1.9475972479491201e-05, -0.00051900214829400963, 0.00040646498270983955, -0.00021481973839981996, 0.00031531522180840724, -5.3064055480739034e-05, -0.00031317859196443537, 6.2492815166368486e-05, -0.0011376060576243797, -0.00062234359032679355, -0.00013088377234182227, 0.00010556543241174223, 7.5248593396618946e-05, -0.0016781137320119475, 0.00072138424055739729, 0.0012733994983885946, -0.0016203322602268584, -0.00080319423198231977, -0.00034217671129228649, 0.0024329289423332132, -0.0037506792808408131, 0.0032985631821532226, -0.0013333128137191783, -0.0014983893392893448, -0.00029136262718975053, 0.00091157965700701491, 0.00048737525928727759, -0.0023918487953949953, 0.0010815732113484699, 0.00030680970072272817, -0.00017978440062993789, -0.0019702897461341897, 0.00014632701307651413, 0.0022877105903957146, 0.00066217216457573503, 0.00015264117391771412, 7.4443254242602007e-05, 0.0031480192438649943, -0.00048174653806035128, -0.0014342899036299053, -0.00053433139191666576, 0.00042449721963227707, 6.747930111936395e-05, -0.00031674385267854368, 0.00028365469854522296, 0.0001283934404444859, -0.00010997958561624336, -0.0011000179244851417, 0.0007043560305784695, -0.00051412396785055416, 0.00102622249751025, -0.00036874043101549998, -0.00039369905546735436, -0.0015346942144038448, -0.0010464503356753816, -0.00026931123126710778, 0.00061843060147331668, 0.0003068543273353568, 3.5133791635079609e-05, -0.00025723878399836684, -0.0017991137128422203, 0.00036512735782898365, -0.00060104919170467371, -0.00010103718567689941, 0.0011098893318468802, 2.9751739542732548e-05, -0.0017335082785041827, 0.0012724935268772443, -0.00081783365186560545, -0.00011945805941914158, 0.00091666950173363419, 3.8961334656166413e-06, 0.0023732976919905026]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999757
Pold_max = 1.9999229
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999229
den_err = 1.9989121
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999925
Pold_max = 1.9999757
den_err = 1.9999372
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999970
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999939
Pold_max = 1.9999925
den_err = 1.9999973
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999962
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999939
Pold_max = 1.9999939
den_err = 1.9999962
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999815
Pold_max = 1.9999998
den_err = 0.39999923
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999196
Pold_max = 1.6004543
den_err = 0.31999515
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9489093
Pold_max = 1.5426869
den_err = 0.25598375
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5731210
Pold_max = 1.4643745
den_err = 0.19365291
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5514854
Pold_max = 1.4059215
den_err = 0.13350594
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5357466
Pold_max = 1.3522206
den_err = 0.10934661
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5248509
Pold_max = 1.3411813
den_err = 0.088819686
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5175404
Pold_max = 1.3674831
den_err = 0.071842777
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5127565
Pold_max = 1.3873288
den_err = 0.057975986
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5097131
Pold_max = 1.4123920
den_err = 0.046722768
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5078559
Pold_max = 1.4324649
den_err = 0.037623632
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5068027
Pold_max = 1.4479145
den_err = 0.030282002
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5062916
Pold_max = 1.4599028
den_err = 0.024366175
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5061435
Pold_max = 1.4692828
den_err = 0.019603147
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5062354
Pold_max = 1.4766846
den_err = 0.015770236
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5064829
Pold_max = 1.4825763
den_err = 0.012686768
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5068277
Pold_max = 1.4873082
den_err = 0.010206639
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5072297
Pold_max = 1.4911431
den_err = 0.0082119511
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5076612
Pold_max = 1.4942800
den_err = 0.0066368079
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5081035
Pold_max = 1.4968699
den_err = 0.0057005783
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5085439
Pold_max = 1.4990282
den_err = 0.0048944291
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5089737
Pold_max = 1.5008433
den_err = 0.0042028531
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5093877
Pold_max = 1.5023834
den_err = 0.0036110483
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5097824
Pold_max = 1.5037014
den_err = 0.0031054163
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5101561
Pold_max = 1.5048387
den_err = 0.0026737722
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5105080
Pold_max = 1.5058274
den_err = 0.0023053830
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5108379
Pold_max = 1.5066932
den_err = 0.0019909095
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5111463
Pold_max = 1.5074561
den_err = 0.0017222968
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5114339
Pold_max = 1.5081325
den_err = 0.0014926433
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5117015
Pold_max = 1.5087353
den_err = 0.0012960642
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5119502
Pold_max = 1.5092750
den_err = 0.0011275589
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5121811
Pold_max = 1.5097603
den_err = 0.00098288935
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5123952
Pold_max = 1.5101983
den_err = 0.00085846989
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5125937
Pold_max = 1.5105948
den_err = 0.00075126994
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5127776
Pold_max = 1.5109549
den_err = 0.00065872955
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5129479
Pold_max = 1.5112827
den_err = 0.00057868656
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5131057
Pold_max = 1.5115816
den_err = 0.00050931419
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5132517
Pold_max = 1.5118549
den_err = 0.00044906814
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5133870
Pold_max = 1.5121051
den_err = 0.00039664176
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5135122
Pold_max = 1.5123344
den_err = 0.00035092821
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5136281
Pold_max = 1.5125449
den_err = 0.00031098868
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5137355
Pold_max = 1.5127384
den_err = 0.00027602571
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5138349
Pold_max = 1.5129163
den_err = 0.00024536076
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5139270
Pold_max = 1.5130801
den_err = 0.00021841548
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5140123
Pold_max = 1.5132311
den_err = 0.00019469601
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5140914
Pold_max = 1.5133703
den_err = 0.00017377979
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5141647
Pold_max = 1.5134987
den_err = 0.00015530453
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5142326
Pold_max = 1.5136172
den_err = 0.00013895903
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5142956
Pold_max = 1.5137267
den_err = 0.00012447536
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5143541
Pold_max = 1.5138279
den_err = 0.00011162241
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5144083
Pold_max = 1.5139215
den_err = 0.00010020038
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5144586
Pold_max = 1.5140080
den_err = 9.0036196e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5145053
Pold_max = 1.5140880
den_err = 8.0979613e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5145487
Pold_max = 1.5141622
den_err = 7.2899960e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5145890
Pold_max = 1.5142308
den_err = 6.5683350e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5146264
Pold_max = 1.5142944
den_err = 5.9230339e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5146611
Pold_max = 1.5143533
den_err = 5.4615232e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5146934
Pold_max = 1.5144079
den_err = 5.0643408e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5147235
Pold_max = 1.5144586
den_err = 4.6974997e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5147514
Pold_max = 1.5145055
den_err = 4.3585448e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5147773
Pold_max = 1.5145491
den_err = 4.0452342e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5148015
Pold_max = 1.5145896
den_err = 3.7555193e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5148240
Pold_max = 1.5146271
den_err = 3.4875255e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5148449
Pold_max = 1.5146620
den_err = 3.2395369e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5148644
Pold_max = 1.5146944
den_err = 3.0099813e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5148825
Pold_max = 1.5147245
den_err = 2.7974174e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5148994
Pold_max = 1.5147525
den_err = 2.6005228e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5149151
Pold_max = 1.5147785
den_err = 2.4180842e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5149298
Pold_max = 1.5148026
den_err = 2.2489870e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5149434
Pold_max = 1.5148251
den_err = 2.0922073e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5149561
Pold_max = 1.5148461
den_err = 1.9468040e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5149680
Pold_max = 1.5148655
den_err = 1.8119117e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5149790
Pold_max = 1.5148836
den_err = 1.6867343e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5149894
Pold_max = 1.5149005
den_err = 1.5705390e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5149990
Pold_max = 1.5149162
den_err = 1.4626512e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5150079
Pold_max = 1.5149308
den_err = 1.3624497e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5150163
Pold_max = 1.5149445
den_err = 1.2693618e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5150241
Pold_max = 1.5149572
den_err = 1.1828600e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5150314
Pold_max = 1.5149690
den_err = 1.1024576e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5150382
Pold_max = 1.5149800
den_err = 1.0277059e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5150446
Pold_max = 1.5149903
den_err = 9.5819065e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8330000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.8060000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -506.93244
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3390000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -507.16129
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3540000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.332
actual force: n=  0 MOL[i].f[n]=  0.00622095781856
all forces: n= 

s=  0 force(s,n)=  (0.00622095781856-0j)
s=  1 force(s,n)=  (0.00397714663562-0j)
actual force: n=  1 MOL[i].f[n]=  0.0829058106298
all forces: n= 

s=  0 force(s,n)=  (0.0829058106298-0j)
s=  1 force(s,n)=  (0.0815670610017-0j)
actual force: n=  2 MOL[i].f[n]=  0.036703420212
all forces: n= 

s=  0 force(s,n)=  (0.036703420212-0j)
s=  1 force(s,n)=  (0.0428155787681-0j)
actual force: n=  3 MOL[i].f[n]=  -0.103665369202
all forces: n= 

s=  0 force(s,n)=  (-0.103665369202-0j)
s=  1 force(s,n)=  (-0.0883031334965-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0541257442054
all forces: n= 

s=  0 force(s,n)=  (-0.0541257442054-0j)
s=  1 force(s,n)=  (-0.0282524348105-0j)
actual force: n=  5 MOL[i].f[n]=  0.102354008478
all forces: n= 

s=  0 force(s,n)=  (0.102354008478-0j)
s=  1 force(s,n)=  (0.0955894503464-0j)
actual force: n=  6 MOL[i].f[n]=  0.134894254702
all forces: n= 

s=  0 force(s,n)=  (0.134894254702-0j)
s=  1 force(s,n)=  (0.0980556792014-0j)
actual force: n=  7 MOL[i].f[n]=  0.0390364637783
all forces: n= 

s=  0 force(s,n)=  (0.0390364637783-0j)
s=  1 force(s,n)=  (0.0146672440926-0j)
actual force: n=  8 MOL[i].f[n]=  -0.169674845091
all forces: n= 

s=  0 force(s,n)=  (-0.169674845091-0j)
s=  1 force(s,n)=  (-0.1513099526-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0111448771257
all forces: n= 

s=  0 force(s,n)=  (-0.0111448771257-0j)
s=  1 force(s,n)=  (-0.00734185226809-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0221309091232
all forces: n= 

s=  0 force(s,n)=  (-0.0221309091232-0j)
s=  1 force(s,n)=  (-0.0254326703821-0j)
actual force: n=  11 MOL[i].f[n]=  0.05512126839
all forces: n= 

s=  0 force(s,n)=  (0.05512126839-0j)
s=  1 force(s,n)=  (0.0462217188466-0j)
actual force: n=  12 MOL[i].f[n]=  0.0423954323305
all forces: n= 

s=  0 force(s,n)=  (0.0423954323305-0j)
s=  1 force(s,n)=  (0.023195338828-0j)
actual force: n=  13 MOL[i].f[n]=  0.0377267348437
all forces: n= 

s=  0 force(s,n)=  (0.0377267348437-0j)
s=  1 force(s,n)=  (0.0237412447176-0j)
actual force: n=  14 MOL[i].f[n]=  0.0255218252511
all forces: n= 

s=  0 force(s,n)=  (0.0255218252511-0j)
s=  1 force(s,n)=  (0.0285312776041-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0462445380587
all forces: n= 

s=  0 force(s,n)=  (-0.0462445380587-0j)
s=  1 force(s,n)=  (-0.0303890009642-0j)
actual force: n=  16 MOL[i].f[n]=  -0.212984382233
all forces: n= 

s=  0 force(s,n)=  (-0.212984382233-0j)
s=  1 force(s,n)=  (-0.199976595807-0j)
actual force: n=  17 MOL[i].f[n]=  -0.136488177047
all forces: n= 

s=  0 force(s,n)=  (-0.136488177047-0j)
s=  1 force(s,n)=  (-0.144306642882-0j)
actual force: n=  18 MOL[i].f[n]=  0.00728327831876
all forces: n= 

s=  0 force(s,n)=  (0.00728327831876-0j)
s=  1 force(s,n)=  (0.00725002820654-0j)
actual force: n=  19 MOL[i].f[n]=  0.00171985231945
all forces: n= 

s=  0 force(s,n)=  (0.00171985231945-0j)
s=  1 force(s,n)=  (0.00195137370838-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0101226976484
all forces: n= 

s=  0 force(s,n)=  (-0.0101226976484-0j)
s=  1 force(s,n)=  (-0.0097255625001-0j)
actual force: n=  21 MOL[i].f[n]=  0.0146342875555
all forces: n= 

s=  0 force(s,n)=  (0.0146342875555-0j)
s=  1 force(s,n)=  (0.014515089686-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0387217163187
all forces: n= 

s=  0 force(s,n)=  (-0.0387217163187-0j)
s=  1 force(s,n)=  (-0.0388072216417-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0290572967493
all forces: n= 

s=  0 force(s,n)=  (-0.0290572967493-0j)
s=  1 force(s,n)=  (-0.0282262831364-0j)
actual force: n=  24 MOL[i].f[n]=  0.0499250355712
all forces: n= 

s=  0 force(s,n)=  (0.0499250355712-0j)
s=  1 force(s,n)=  (0.0494969003429-0j)
actual force: n=  25 MOL[i].f[n]=  0.0605563785322
all forces: n= 

s=  0 force(s,n)=  (0.0605563785322-0j)
s=  1 force(s,n)=  (0.0610536766243-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0451411342033
all forces: n= 

s=  0 force(s,n)=  (-0.0451411342033-0j)
s=  1 force(s,n)=  (-0.0448324942032-0j)
actual force: n=  27 MOL[i].f[n]=  0.00649911102734
all forces: n= 

s=  0 force(s,n)=  (0.00649911102734-0j)
s=  1 force(s,n)=  (0.00705807892873-0j)
actual force: n=  28 MOL[i].f[n]=  0.0489035964295
all forces: n= 

s=  0 force(s,n)=  (0.0489035964295-0j)
s=  1 force(s,n)=  (0.0480750962807-0j)
actual force: n=  29 MOL[i].f[n]=  0.0307883983414
all forces: n= 

s=  0 force(s,n)=  (0.0307883983414-0j)
s=  1 force(s,n)=  (0.0312019367365-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0401745028328
all forces: n= 

s=  0 force(s,n)=  (-0.0401745028328-0j)
s=  1 force(s,n)=  (-0.0390069640922-0j)
actual force: n=  31 MOL[i].f[n]=  0.0431645814512
all forces: n= 

s=  0 force(s,n)=  (0.0431645814512-0j)
s=  1 force(s,n)=  (0.0421608612439-0j)
actual force: n=  32 MOL[i].f[n]=  0.0700304357321
all forces: n= 

s=  0 force(s,n)=  (0.0700304357321-0j)
s=  1 force(s,n)=  (0.0702152529072-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0196714561958
all forces: n= 

s=  0 force(s,n)=  (-0.0196714561958-0j)
s=  1 force(s,n)=  (0.0479109558407-0j)
actual force: n=  34 MOL[i].f[n]=  0.000184300465236
all forces: n= 

s=  0 force(s,n)=  (0.000184300465236-0j)
s=  1 force(s,n)=  (0.00588178878637-0j)
actual force: n=  35 MOL[i].f[n]=  0.0815061111327
all forces: n= 

s=  0 force(s,n)=  (0.0815061111327-0j)
s=  1 force(s,n)=  (0.122379171125-0j)
actual force: n=  36 MOL[i].f[n]=  0.0024010466967
all forces: n= 

s=  0 force(s,n)=  (0.0024010466967-0j)
s=  1 force(s,n)=  (-0.00645605803441-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0213185481498
all forces: n= 

s=  0 force(s,n)=  (-0.0213185481498-0j)
s=  1 force(s,n)=  (-0.0264426231473-0j)
actual force: n=  38 MOL[i].f[n]=  0.0137616985866
all forces: n= 

s=  0 force(s,n)=  (0.0137616985866-0j)
s=  1 force(s,n)=  (0.0131427688303-0j)
actual force: n=  39 MOL[i].f[n]=  0.0534934682133
all forces: n= 

s=  0 force(s,n)=  (0.0534934682133-0j)
s=  1 force(s,n)=  (-0.057227822987-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0410900451163
all forces: n= 

s=  0 force(s,n)=  (-0.0410900451163-0j)
s=  1 force(s,n)=  (-0.0125412996727-0j)
actual force: n=  41 MOL[i].f[n]=  0.0313143854011
all forces: n= 

s=  0 force(s,n)=  (0.0313143854011-0j)
s=  1 force(s,n)=  (0.00732352222495-0j)
actual force: n=  42 MOL[i].f[n]=  -0.107354531856
all forces: n= 

s=  0 force(s,n)=  (-0.107354531856-0j)
s=  1 force(s,n)=  (-0.0656529669931-0j)
actual force: n=  43 MOL[i].f[n]=  0.103983955387
all forces: n= 

s=  0 force(s,n)=  (0.103983955387-0j)
s=  1 force(s,n)=  (0.0698371949725-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0439966029533
all forces: n= 

s=  0 force(s,n)=  (-0.0439966029533-0j)
s=  1 force(s,n)=  (-0.0356596421884-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0680145761551
all forces: n= 

s=  0 force(s,n)=  (-0.0680145761551-0j)
s=  1 force(s,n)=  (-0.0112471054886-0j)
actual force: n=  46 MOL[i].f[n]=  -0.116021689527
all forces: n= 

s=  0 force(s,n)=  (-0.116021689527-0j)
s=  1 force(s,n)=  (-0.0779457533567-0j)
actual force: n=  47 MOL[i].f[n]=  0.104251565453
all forces: n= 

s=  0 force(s,n)=  (0.104251565453-0j)
s=  1 force(s,n)=  (0.0480545837815-0j)
actual force: n=  48 MOL[i].f[n]=  0.151912392182
all forces: n= 

s=  0 force(s,n)=  (0.151912392182-0j)
s=  1 force(s,n)=  (0.0975768937281-0j)
actual force: n=  49 MOL[i].f[n]=  0.0504809856982
all forces: n= 

s=  0 force(s,n)=  (0.0504809856982-0j)
s=  1 force(s,n)=  (0.04549560364-0j)
actual force: n=  50 MOL[i].f[n]=  0.101244719222
all forces: n= 

s=  0 force(s,n)=  (0.101244719222-0j)
s=  1 force(s,n)=  (0.109379467564-0j)
actual force: n=  51 MOL[i].f[n]=  -0.126816328557
all forces: n= 

s=  0 force(s,n)=  (-0.126816328557-0j)
s=  1 force(s,n)=  (-0.12890048158-0j)
actual force: n=  52 MOL[i].f[n]=  0.00139720392075
all forces: n= 

s=  0 force(s,n)=  (0.00139720392075-0j)
s=  1 force(s,n)=  (-0.0127880276603-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0690534974669
all forces: n= 

s=  0 force(s,n)=  (-0.0690534974669-0j)
s=  1 force(s,n)=  (-0.0180786561643-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0640224511091
all forces: n= 

s=  0 force(s,n)=  (-0.0640224511091-0j)
s=  1 force(s,n)=  (-0.0557274417271-0j)
actual force: n=  55 MOL[i].f[n]=  -0.026656234598
all forces: n= 

s=  0 force(s,n)=  (-0.026656234598-0j)
s=  1 force(s,n)=  (-0.026723005687-0j)
actual force: n=  56 MOL[i].f[n]=  0.00120558321646
all forces: n= 

s=  0 force(s,n)=  (0.00120558321646-0j)
s=  1 force(s,n)=  (-0.0402589617968-0j)
actual force: n=  57 MOL[i].f[n]=  0.000642434704432
all forces: n= 

s=  0 force(s,n)=  (0.000642434704432-0j)
s=  1 force(s,n)=  (0.0017784203715-0j)
actual force: n=  58 MOL[i].f[n]=  6.66160918177e-05
all forces: n= 

s=  0 force(s,n)=  (6.66160918177e-05-0j)
s=  1 force(s,n)=  (-0.00198349751507-0j)
actual force: n=  59 MOL[i].f[n]=  -0.04784398668
all forces: n= 

s=  0 force(s,n)=  (-0.04784398668-0j)
s=  1 force(s,n)=  (-0.0489226685384-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0341010284315
all forces: n= 

s=  0 force(s,n)=  (-0.0341010284315-0j)
s=  1 force(s,n)=  (-0.00224747569083-0j)
actual force: n=  61 MOL[i].f[n]=  0.00147991097739
all forces: n= 

s=  0 force(s,n)=  (0.00147991097739-0j)
s=  1 force(s,n)=  (-0.00335704486516-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0991453706074
all forces: n= 

s=  0 force(s,n)=  (-0.0991453706074-0j)
s=  1 force(s,n)=  (-0.104795041363-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0236679861456
all forces: n= 

s=  0 force(s,n)=  (-0.0236679861456-0j)
s=  1 force(s,n)=  (-0.0235191005329-0j)
actual force: n=  64 MOL[i].f[n]=  0.0505419697592
all forces: n= 

s=  0 force(s,n)=  (0.0505419697592-0j)
s=  1 force(s,n)=  (0.0502214728093-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0303348555911
all forces: n= 

s=  0 force(s,n)=  (-0.0303348555911-0j)
s=  1 force(s,n)=  (-0.0300803670939-0j)
actual force: n=  66 MOL[i].f[n]=  0.127577045835
all forces: n= 

s=  0 force(s,n)=  (0.127577045835-0j)
s=  1 force(s,n)=  (0.118774845882-0j)
actual force: n=  67 MOL[i].f[n]=  0.0104345311661
all forces: n= 

s=  0 force(s,n)=  (0.0104345311661-0j)
s=  1 force(s,n)=  (0.00945420809327-0j)
actual force: n=  68 MOL[i].f[n]=  0.00422593194219
all forces: n= 

s=  0 force(s,n)=  (0.00422593194219-0j)
s=  1 force(s,n)=  (0.0186574537672-0j)
actual force: n=  69 MOL[i].f[n]=  0.0626140437847
all forces: n= 

s=  0 force(s,n)=  (0.0626140437847-0j)
s=  1 force(s,n)=  (0.0621755475486-0j)
actual force: n=  70 MOL[i].f[n]=  -0.00219550494829
all forces: n= 

s=  0 force(s,n)=  (-0.00219550494829-0j)
s=  1 force(s,n)=  (-0.00158127727184-0j)
actual force: n=  71 MOL[i].f[n]=  0.028703665146
all forces: n= 

s=  0 force(s,n)=  (0.028703665146-0j)
s=  1 force(s,n)=  (0.0287039803644-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00486036829558
all forces: n= 

s=  0 force(s,n)=  (-0.00486036829558-0j)
s=  1 force(s,n)=  (-0.00497349431821-0j)
actual force: n=  73 MOL[i].f[n]=  -0.000948449701847
all forces: n= 

s=  0 force(s,n)=  (-0.000948449701847-0j)
s=  1 force(s,n)=  (-0.000620109819883-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0162852203696
all forces: n= 

s=  0 force(s,n)=  (-0.0162852203696-0j)
s=  1 force(s,n)=  (-0.0161014202645-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0107547747764
all forces: n= 

s=  0 force(s,n)=  (-0.0107547747764-0j)
s=  1 force(s,n)=  (-0.0107720270267-0j)
actual force: n=  76 MOL[i].f[n]=  0.00361033247233
all forces: n= 

s=  0 force(s,n)=  (0.00361033247233-0j)
s=  1 force(s,n)=  (0.0023447356666-0j)
actual force: n=  77 MOL[i].f[n]=  0.0104106679027
all forces: n= 

s=  0 force(s,n)=  (0.0104106679027-0j)
s=  1 force(s,n)=  (0.0100815298638-0j)
half  4.29531266337 -7.07403312528 -0.103665369202 -113.537457489
end  4.29531266337 -8.1106868173 -0.103665369202 0.18892835505
Hopping probability matrix = 

     0.70938425     0.29061575
    0.028528798     0.97147120
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.29531266337 -8.1106868173 -0.103665369202
n= 0 D(0,1,n)=  -0.594485160725
n= 1 D(0,1,n)=  -3.50464049147
n= 2 D(0,1,n)=  1.1495754719
n= 3 D(0,1,n)=  0.140009647704
n= 4 D(0,1,n)=  -1.72405148376
n= 5 D(0,1,n)=  -0.851875800721
n= 6 D(0,1,n)=  0.765803362924
n= 7 D(0,1,n)=  -0.839769997466
n= 8 D(0,1,n)=  -2.09360165691
n= 9 D(0,1,n)=  -2.87987638298
n= 10 D(0,1,n)=  3.82238703987
n= 11 D(0,1,n)=  -1.20176542648
n= 12 D(0,1,n)=  3.67026237626
n= 13 D(0,1,n)=  -3.63352436791
n= 14 D(0,1,n)=  0.319799765377
n= 15 D(0,1,n)=  -3.75362344713
n= 16 D(0,1,n)=  1.64381324909
n= 17 D(0,1,n)=  2.34731918503
n= 18 D(0,1,n)=  0.757986960255
n= 19 D(0,1,n)=  1.07928675294
n= 20 D(0,1,n)=  0.621415864482
n= 21 D(0,1,n)=  0.182956018214
n= 22 D(0,1,n)=  1.99393824234
n= 23 D(0,1,n)=  0.824391353541
n= 24 D(0,1,n)=  0.612774484158
n= 25 D(0,1,n)=  -0.639032450532
n= 26 D(0,1,n)=  -0.517754073846
n= 27 D(0,1,n)=  0.15573420825
n= 28 D(0,1,n)=  0.694433195131
n= 29 D(0,1,n)=  -0.0900691524332
n= 30 D(0,1,n)=  0.310525165854
n= 31 D(0,1,n)=  0.024240518068
n= 32 D(0,1,n)=  -0.353977807577
n= 33 D(0,1,n)=  0.166093285492
n= 34 D(0,1,n)=  -0.273116899641
n= 35 D(0,1,n)=  1.5665706798
n= 36 D(0,1,n)=  -0.598663782551
n= 37 D(0,1,n)=  0.293815005476
n= 38 D(0,1,n)=  -0.968247890305
n= 39 D(0,1,n)=  1.85464377175
n= 40 D(0,1,n)=  -0.396606933467
n= 41 D(0,1,n)=  -0.218072206617
n= 42 D(0,1,n)=  -0.335357005607
n= 43 D(0,1,n)=  1.79037706848
n= 44 D(0,1,n)=  -0.557252842187
n= 45 D(0,1,n)=  0.83211434509
n= 46 D(0,1,n)=  -0.974618889025
n= 47 D(0,1,n)=  -0.72674813924
n= 48 D(0,1,n)=  2.76659973695
n= 49 D(0,1,n)=  3.72753887857
n= 50 D(0,1,n)=  1.63147402039
n= 51 D(0,1,n)=  -1.05767030213
n= 52 D(0,1,n)=  0.891576978145
n= 53 D(0,1,n)=  -0.0996520629014
n= 54 D(0,1,n)=  -1.60267834509
n= 55 D(0,1,n)=  -3.12981211266
n= 56 D(0,1,n)=  -2.43964898894
n= 57 D(0,1,n)=  -3.15603451429
n= 58 D(0,1,n)=  -1.49071131427
n= 59 D(0,1,n)=  -1.881180053
n= 60 D(0,1,n)=  1.47035642182
n= 61 D(0,1,n)=  -0.29790240936
n= 62 D(0,1,n)=  0.806431601933
n= 63 D(0,1,n)=  0.551667475958
n= 64 D(0,1,n)=  -0.623548685194
n= 65 D(0,1,n)=  0.121570704273
n= 66 D(0,1,n)=  -0.364811555527
n= 67 D(0,1,n)=  1.55369392509
n= 68 D(0,1,n)=  1.84768855915
n= 69 D(0,1,n)=  -0.162019006806
n= 70 D(0,1,n)=  0.0905301736912
n= 71 D(0,1,n)=  1.05079390923
n= 72 D(0,1,n)=  -0.010663604432
n= 73 D(0,1,n)=  0.0150238164189
n= 74 D(0,1,n)=  -0.0466524693366
n= 75 D(0,1,n)=  0.278355846607
n= 76 D(0,1,n)=  -0.0933188085604
n= 77 D(0,1,n)=  -0.240532544632
v=  [-0.00029086669954353327, 0.00054296363836297276, 0.00050736374198418692, -0.00041779465619303598, -0.00037476675304508734, 7.4022149162712283e-05, -0.00039577923184433287, 0.00044212392849109499, -0.00036981395447215298, 0.00030513462319113702, -7.3280151205956965e-05, -0.00026282653312841551, 0.00010122010438585135, -0.0011031435202404191, -0.00059902996776002527, -0.00017312713446295262, -8.8991087396104285e-05, -4.9430335841448401e-05, -0.001598834783252517, 0.00074010494268362181, 0.0011632132892317308, -0.0014610371073484835, -0.0012246825823592951, -0.00065846723861459687, 0.0029763661369097863, -0.0030915192404582046, 0.0028071990589076216, -0.0012625695759121496, -0.00096607057488024711, 4.3771051309062296e-05, 0.0004742776328193167, 0.00095722447983390808, -0.0016295630384846674, 0.0010661643463911739, 0.00030695406527571985, -0.00011593977991957824, -0.0019441541997901046, -8.5726742447442297e-05, 0.0024375075567262504, 0.00070407417831551346, 0.00012045489599374039, 9.8972151903468943e-05, 0.0019794583214883133, 0.000650125444596787, -0.0019131957312629444, -0.00059646120206617657, 0.00031851397381893687, 0.00016271079906493373, -0.00017797524425387155, 0.00032976796183209109, 0.00022087825089992769, -0.00022582349529701802, -0.0010987416096237793, 0.00064127718880207553, -0.00057260706011659241, 0.0010018726171096594, -0.00036763915742691651, -0.00038670611275874126, -0.0015339690939980841, -0.0015672351804180747, -0.00030046176608074151, 0.00061978246740060578, 0.00021628722538074991, -0.00022249374623354437, 0.00029291377853919384, -0.0021293105495929611, 0.00048166616590861335, -0.00059151747840151551, -9.717689036793031e-05, 0.0017914471896650413, 5.8535282320403906e-06, -0.0014210670537255336, 0.0012195881081642206, -0.00082815758732747349, -0.0002967237212148425, 0.00079960309274858948, 4.319483256122651e-05, 0.0024866184757209734]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999754
Pold_max = 1.9999211
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999211
den_err = 1.9989017
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999924
Pold_max = 1.9999754
den_err = 1.9999374
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999999
Pold_max = 1.9999996
den_err = 1.9999970
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999938
Pold_max = 1.9999924
den_err = 1.9999973
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999999
den_err = 1.9999961
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999938
Pold_max = 1.9999938
den_err = 1.9999961
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999810
Pold_max = 1.9999998
den_err = 0.39999922
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999177
Pold_max = 1.6004489
den_err = 0.31999502
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9505611
Pold_max = 1.5390390
den_err = 0.25598336
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5803873
Pold_max = 1.4600410
den_err = 0.19404943
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5588415
Pold_max = 1.4022867
den_err = 0.13282892
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5432263
Pold_max = 1.3492609
den_err = 0.10881625
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5324470
Pold_max = 1.3376329
den_err = 0.088390838
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5252382
Pold_max = 1.3629154
den_err = 0.071491887
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5205402
Pold_max = 1.3911733
den_err = 0.057687196
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5175674
Pold_max = 1.4179863
den_err = 0.046484137
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5157671
Pold_max = 1.4384970
den_err = 0.037425754
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5147590
Pold_max = 1.4543111
den_err = 0.030117325
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5142832
Pold_max = 1.4666023
den_err = 0.024228601
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5141622
Pold_max = 1.4762337
den_err = 0.019487735
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5142748
Pold_max = 1.4838436
den_err = 0.015672979
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5145376
Pold_max = 1.4899073
den_err = 0.012604414
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5148935
Pold_max = 1.4947808
den_err = 0.010136550
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5153032
Pold_max = 1.4987321
den_err = 0.0081519837
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5157399
Pold_max = 1.5019644
den_err = 0.0065561122
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5161852
Pold_max = 1.5046322
den_err = 0.0055442733
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5166268
Pold_max = 1.5068537
den_err = 0.0047564736
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5170566
Pold_max = 1.5087200
den_err = 0.0040806952
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5174695
Pold_max = 1.5103014
den_err = 0.0035025149
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5178624
Pold_max = 1.5116524
den_err = 0.0030086614
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5182336
Pold_max = 1.5128158
den_err = 0.0025872297
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5185826
Pold_max = 1.5138251
den_err = 0.0022277245
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5189092
Pold_max = 1.5147068
den_err = 0.0019210072
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5192140
Pold_max = 1.5154820
den_err = 0.0016591922
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5194978
Pold_max = 1.5161674
den_err = 0.0014355199
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5197616
Pold_max = 1.5167768
den_err = 0.0012442243
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5200063
Pold_max = 1.5173210
den_err = 0.0010804049
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5202332
Pold_max = 1.5178091
den_err = 0.00093990725
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5204434
Pold_max = 1.5182485
den_err = 0.00081921590
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5206380
Pold_max = 1.5186455
den_err = 0.00071535932
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5208180
Pold_max = 1.5190051
den_err = 0.00062582728
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5209845
Pold_max = 1.5193317
den_err = 0.00054849961
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5211385
Pold_max = 1.5196289
den_err = 0.00048158513
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5212809
Pold_max = 1.5199000
den_err = 0.00042356980
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5214125
Pold_max = 1.5201477
den_err = 0.00037317280
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5215343
Pold_max = 1.5203744
den_err = 0.00032930944
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5216469
Pold_max = 1.5205820
den_err = 0.00029106000
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5217510
Pold_max = 1.5207725
den_err = 0.00025764352
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5218473
Pold_max = 1.5209473
den_err = 0.00022839585
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5219364
Pold_max = 1.5211081
den_err = 0.00020275118
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5220188
Pold_max = 1.5212559
den_err = 0.00018022667
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5220951
Pold_max = 1.5213920
den_err = 0.00016040948
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5221657
Pold_max = 1.5215174
den_err = 0.00014294597
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5222311
Pold_max = 1.5216329
den_err = 0.00012753258
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5222916
Pold_max = 1.5217395
den_err = 0.00011390827
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5223477
Pold_max = 1.5218378
den_err = 0.00010184806
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5223996
Pold_max = 1.5219286
den_err = 9.1157712e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5224478
Pold_max = 1.5220124
den_err = 8.1669144e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5224924
Pold_max = 1.5220898
den_err = 7.3763405e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5225338
Pold_max = 1.5221614
den_err = 6.6953731e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5225722
Pold_max = 1.5222276
den_err = 6.1238791e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5226078
Pold_max = 1.5222889
den_err = 5.6668076e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5226409
Pold_max = 1.5223455
den_err = 5.2456413e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5226715
Pold_max = 1.5223980
den_err = 4.8573799e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5227000
Pold_max = 1.5224466
den_err = 4.4992955e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5227264
Pold_max = 1.5224916
den_err = 4.1689048e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5227510
Pold_max = 1.5225332
den_err = 3.8639442e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5227738
Pold_max = 1.5225719
den_err = 3.5823480e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5227950
Pold_max = 1.5226077
den_err = 3.3222298e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5228147
Pold_max = 1.5226409
den_err = 3.0818648e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5228331
Pold_max = 1.5226718
den_err = 2.8596753e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5228501
Pold_max = 1.5227003
den_err = 2.6542169e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5228659
Pold_max = 1.5227269
den_err = 2.4641665e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5228807
Pold_max = 1.5227515
den_err = 2.2883114e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5228944
Pold_max = 1.5227744
den_err = 2.1255392e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5229072
Pold_max = 1.5227957
den_err = 1.9748297e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5229191
Pold_max = 1.5228154
den_err = 1.8352460e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5229301
Pold_max = 1.5228338
den_err = 1.7059279e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5229404
Pold_max = 1.5228508
den_err = 1.5860850e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5229500
Pold_max = 1.5228667
den_err = 1.4749908e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5229590
Pold_max = 1.5228814
den_err = 1.3719774e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5229673
Pold_max = 1.5228952
den_err = 1.2764303e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5229751
Pold_max = 1.5229079
den_err = 1.1877840e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5229823
Pold_max = 1.5229198
den_err = 1.1055180e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5229891
Pold_max = 1.5229309
den_err = 1.0291530e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5229954
Pold_max = 1.5229411
den_err = 9.5824737e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8950000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.7910000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -506.77163
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3390000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -506.99733
Resetting to ground state, time = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3860000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.426
actual force: n=  0 MOL[i].f[n]=  -0.00051902759286
all forces: n= 

s=  0 force(s,n)=  (-0.00051902759286-0j)
s=  1 force(s,n)=  (-0.00344453746361-0j)
actual force: n=  1 MOL[i].f[n]=  0.0568136384776
all forces: n= 

s=  0 force(s,n)=  (0.0568136384776-0j)
s=  1 force(s,n)=  (0.0565017251908-0j)
actual force: n=  2 MOL[i].f[n]=  0.0160300192142
all forces: n= 

s=  0 force(s,n)=  (0.0160300192142-0j)
s=  1 force(s,n)=  (0.023333489913-0j)
actual force: n=  3 MOL[i].f[n]=  -0.102264114449
all forces: n= 

s=  0 force(s,n)=  (-0.102264114449-0j)
s=  1 force(s,n)=  (-0.0880906538294-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0533444046271
all forces: n= 

s=  0 force(s,n)=  (-0.0533444046271-0j)
s=  1 force(s,n)=  (-0.0306063524501-0j)
actual force: n=  5 MOL[i].f[n]=  0.0943438305763
all forces: n= 

s=  0 force(s,n)=  (0.0943438305763-0j)
s=  1 force(s,n)=  (0.0877102660772-0j)
actual force: n=  6 MOL[i].f[n]=  0.142030949597
all forces: n= 

s=  0 force(s,n)=  (0.142030949597-0j)
s=  1 force(s,n)=  (0.106045406756-0j)
actual force: n=  7 MOL[i].f[n]=  0.0232986625692
all forces: n= 

s=  0 force(s,n)=  (0.0232986625692-0j)
s=  1 force(s,n)=  (0.0016764855927-0j)
actual force: n=  8 MOL[i].f[n]=  -0.183747091541
all forces: n= 

s=  0 force(s,n)=  (-0.183747091541-0j)
s=  1 force(s,n)=  (-0.165884062908-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0123181545744
all forces: n= 

s=  0 force(s,n)=  (-0.0123181545744-0j)
s=  1 force(s,n)=  (-0.00811882197497-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0332337441339
all forces: n= 

s=  0 force(s,n)=  (-0.0332337441339-0j)
s=  1 force(s,n)=  (-0.0370402465386-0j)
actual force: n=  11 MOL[i].f[n]=  0.0641160306067
all forces: n= 

s=  0 force(s,n)=  (0.0641160306067-0j)
s=  1 force(s,n)=  (0.0544492331204-0j)
actual force: n=  12 MOL[i].f[n]=  0.0442904696786
all forces: n= 

s=  0 force(s,n)=  (0.0442904696786-0j)
s=  1 force(s,n)=  (0.0272566061014-0j)
actual force: n=  13 MOL[i].f[n]=  0.051898317163
all forces: n= 

s=  0 force(s,n)=  (0.051898317163-0j)
s=  1 force(s,n)=  (0.039592452972-0j)
actual force: n=  14 MOL[i].f[n]=  0.0339894603413
all forces: n= 

s=  0 force(s,n)=  (0.0339894603413-0j)
s=  1 force(s,n)=  (0.0376128259076-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0422800380885
all forces: n= 

s=  0 force(s,n)=  (-0.0422800380885-0j)
s=  1 force(s,n)=  (-0.0286750844832-0j)
actual force: n=  16 MOL[i].f[n]=  -0.204808283292
all forces: n= 

s=  0 force(s,n)=  (-0.204808283292-0j)
s=  1 force(s,n)=  (-0.194463187546-0j)
actual force: n=  17 MOL[i].f[n]=  -0.133009092614
all forces: n= 

s=  0 force(s,n)=  (-0.133009092614-0j)
s=  1 force(s,n)=  (-0.140824407298-0j)
actual force: n=  18 MOL[i].f[n]=  0.0168856073175
all forces: n= 

s=  0 force(s,n)=  (0.0168856073175-0j)
s=  1 force(s,n)=  (0.0167324787393-0j)
actual force: n=  19 MOL[i].f[n]=  0.0087952783956
all forces: n= 

s=  0 force(s,n)=  (0.0087952783956-0j)
s=  1 force(s,n)=  (0.0090212751004-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0105637472079
all forces: n= 

s=  0 force(s,n)=  (-0.0105637472079-0j)
s=  1 force(s,n)=  (-0.0101462132684-0j)
actual force: n=  21 MOL[i].f[n]=  0.0152084687118
all forces: n= 

s=  0 force(s,n)=  (0.0152084687118-0j)
s=  1 force(s,n)=  (0.0150744321638-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0272570312395
all forces: n= 

s=  0 force(s,n)=  (-0.0272570312395-0j)
s=  1 force(s,n)=  (-0.027468640516-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0209568007383
all forces: n= 

s=  0 force(s,n)=  (-0.0209568007383-0j)
s=  1 force(s,n)=  (-0.0201709113343-0j)
actual force: n=  24 MOL[i].f[n]=  0.0534231902279
all forces: n= 

s=  0 force(s,n)=  (0.0534231902279-0j)
s=  1 force(s,n)=  (0.0529785222629-0j)
actual force: n=  25 MOL[i].f[n]=  0.0740420862991
all forces: n= 

s=  0 force(s,n)=  (0.0740420862991-0j)
s=  1 force(s,n)=  (0.0746580329367-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0528382473718
all forces: n= 

s=  0 force(s,n)=  (-0.0528382473718-0j)
s=  1 force(s,n)=  (-0.0525016247909-0j)
actual force: n=  27 MOL[i].f[n]=  0.00892222699575
all forces: n= 

s=  0 force(s,n)=  (0.00892222699575-0j)
s=  1 force(s,n)=  (0.00939875868408-0j)
actual force: n=  28 MOL[i].f[n]=  0.0456838640685
all forces: n= 

s=  0 force(s,n)=  (0.0456838640685-0j)
s=  1 force(s,n)=  (0.0450005985957-0j)
actual force: n=  29 MOL[i].f[n]=  0.0276898607676
all forces: n= 

s=  0 force(s,n)=  (0.0276898607676-0j)
s=  1 force(s,n)=  (0.0280603938968-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0478027854818
all forces: n= 

s=  0 force(s,n)=  (-0.0478027854818-0j)
s=  1 force(s,n)=  (-0.0468874448017-0j)
actual force: n=  31 MOL[i].f[n]=  0.0448520626714
all forces: n= 

s=  0 force(s,n)=  (0.0448520626714-0j)
s=  1 force(s,n)=  (0.0440739067569-0j)
actual force: n=  32 MOL[i].f[n]=  0.0808347336802
all forces: n= 

s=  0 force(s,n)=  (0.0808347336802-0j)
s=  1 force(s,n)=  (0.0809036266709-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0381308303709
all forces: n= 

s=  0 force(s,n)=  (-0.0381308303709-0j)
s=  1 force(s,n)=  (0.0333701606764-0j)
actual force: n=  34 MOL[i].f[n]=  0.00349714326383
all forces: n= 

s=  0 force(s,n)=  (0.00349714326383-0j)
s=  1 force(s,n)=  (0.00897299087156-0j)
actual force: n=  35 MOL[i].f[n]=  0.101070593802
all forces: n= 

s=  0 force(s,n)=  (0.101070593802-0j)
s=  1 force(s,n)=  (0.145186794151-0j)
actual force: n=  36 MOL[i].f[n]=  0.00541412179803
all forces: n= 

s=  0 force(s,n)=  (0.00541412179803-0j)
s=  1 force(s,n)=  (-0.00412761310139-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0237575514655
all forces: n= 

s=  0 force(s,n)=  (-0.0237575514655-0j)
s=  1 force(s,n)=  (-0.029392483234-0j)
actual force: n=  38 MOL[i].f[n]=  0.0101578422662
all forces: n= 

s=  0 force(s,n)=  (0.0101578422662-0j)
s=  1 force(s,n)=  (0.00983262063131-0j)
actual force: n=  39 MOL[i].f[n]=  0.043309999122
all forces: n= 

s=  0 force(s,n)=  (0.043309999122-0j)
s=  1 force(s,n)=  (-0.0667173577441-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0396918706315
all forces: n= 

s=  0 force(s,n)=  (-0.0396918706315-0j)
s=  1 force(s,n)=  (-0.0105878761465-0j)
actual force: n=  41 MOL[i].f[n]=  0.0389435142609
all forces: n= 

s=  0 force(s,n)=  (0.0389435142609-0j)
s=  1 force(s,n)=  (0.0107970886638-0j)
actual force: n=  42 MOL[i].f[n]=  -0.112330496523
all forces: n= 

s=  0 force(s,n)=  (-0.112330496523-0j)
s=  1 force(s,n)=  (-0.0710517686689-0j)
actual force: n=  43 MOL[i].f[n]=  0.105278743688
all forces: n= 

s=  0 force(s,n)=  (0.105278743688-0j)
s=  1 force(s,n)=  (0.0713257139726-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0389351762554
all forces: n= 

s=  0 force(s,n)=  (-0.0389351762554-0j)
s=  1 force(s,n)=  (-0.032106136479-0j)
actual force: n=  45 MOL[i].f[n]=  -0.045289448252
all forces: n= 

s=  0 force(s,n)=  (-0.045289448252-0j)
s=  1 force(s,n)=  (0.00847537617168-0j)
actual force: n=  46 MOL[i].f[n]=  -0.12539264041
all forces: n= 

s=  0 force(s,n)=  (-0.12539264041-0j)
s=  1 force(s,n)=  (-0.0841147520298-0j)
actual force: n=  47 MOL[i].f[n]=  0.10136677849
all forces: n= 

s=  0 force(s,n)=  (0.10136677849-0j)
s=  1 force(s,n)=  (0.0430589433187-0j)
actual force: n=  48 MOL[i].f[n]=  0.141960115301
all forces: n= 

s=  0 force(s,n)=  (0.141960115301-0j)
s=  1 force(s,n)=  (0.0868420914016-0j)
actual force: n=  49 MOL[i].f[n]=  0.0522353250509
all forces: n= 

s=  0 force(s,n)=  (0.0522353250509-0j)
s=  1 force(s,n)=  (0.0454450623079-0j)
actual force: n=  50 MOL[i].f[n]=  0.0746079775658
all forces: n= 

s=  0 force(s,n)=  (0.0746079775658-0j)
s=  1 force(s,n)=  (0.0838860618639-0j)
actual force: n=  51 MOL[i].f[n]=  -0.141282910558
all forces: n= 

s=  0 force(s,n)=  (-0.141282910558-0j)
s=  1 force(s,n)=  (-0.140820346613-0j)
actual force: n=  52 MOL[i].f[n]=  0.0213363779785
all forces: n= 

s=  0 force(s,n)=  (0.0213363779785-0j)
s=  1 force(s,n)=  (0.00675502218701-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0934695823326
all forces: n= 

s=  0 force(s,n)=  (-0.0934695823326-0j)
s=  1 force(s,n)=  (-0.0401097988269-0j)
actual force: n=  54 MOL[i].f[n]=  -0.0412100330113
all forces: n= 

s=  0 force(s,n)=  (-0.0412100330113-0j)
s=  1 force(s,n)=  (-0.0335233875787-0j)
actual force: n=  55 MOL[i].f[n]=  -0.034700903266
all forces: n= 

s=  0 force(s,n)=  (-0.034700903266-0j)
s=  1 force(s,n)=  (-0.0332268206707-0j)
actual force: n=  56 MOL[i].f[n]=  0.021856118935
all forces: n= 

s=  0 force(s,n)=  (0.021856118935-0j)
s=  1 force(s,n)=  (-0.0236270199476-0j)
actual force: n=  57 MOL[i].f[n]=  0.00988562542333
all forces: n= 

s=  0 force(s,n)=  (0.00988562542333-0j)
s=  1 force(s,n)=  (0.0110240692424-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00122195243807
all forces: n= 

s=  0 force(s,n)=  (-0.00122195243807-0j)
s=  1 force(s,n)=  (-0.00333589863617-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0240573249763
all forces: n= 

s=  0 force(s,n)=  (-0.0240573249763-0j)
s=  1 force(s,n)=  (-0.0250914166333-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0200704118012
all forces: n= 

s=  0 force(s,n)=  (-0.0200704118012-0j)
s=  1 force(s,n)=  (0.00886733235603-0j)
actual force: n=  61 MOL[i].f[n]=  -0.00888057484526
all forces: n= 

s=  0 force(s,n)=  (-0.00888057484526-0j)
s=  1 force(s,n)=  (-0.0134245873-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0935736585572
all forces: n= 

s=  0 force(s,n)=  (-0.0935736585572-0j)
s=  1 force(s,n)=  (-0.0989879625721-0j)
actual force: n=  63 MOL[i].f[n]=  -0.00990668265538
all forces: n= 

s=  0 force(s,n)=  (-0.00990668265538-0j)
s=  1 force(s,n)=  (-0.00990808698228-0j)
actual force: n=  64 MOL[i].f[n]=  0.0400922500671
all forces: n= 

s=  0 force(s,n)=  (0.0400922500671-0j)
s=  1 force(s,n)=  (0.0391715802814-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0212415706798
all forces: n= 

s=  0 force(s,n)=  (-0.0212415706798-0j)
s=  1 force(s,n)=  (-0.0210414071203-0j)
actual force: n=  66 MOL[i].f[n]=  0.0963727293291
all forces: n= 

s=  0 force(s,n)=  (0.0963727293291-0j)
s=  1 force(s,n)=  (0.0902513888572-0j)
actual force: n=  67 MOL[i].f[n]=  0.0189955936778
all forces: n= 

s=  0 force(s,n)=  (0.0189955936778-0j)
s=  1 force(s,n)=  (0.016098764067-0j)
actual force: n=  68 MOL[i].f[n]=  0.00636558247723
all forces: n= 

s=  0 force(s,n)=  (0.00636558247723-0j)
s=  1 force(s,n)=  (0.0247129528465-0j)
actual force: n=  69 MOL[i].f[n]=  0.0402014986138
all forces: n= 

s=  0 force(s,n)=  (0.0402014986138-0j)
s=  1 force(s,n)=  (0.0397407813254-0j)
actual force: n=  70 MOL[i].f[n]=  4.01532405575e-05
all forces: n= 

s=  0 force(s,n)=  (4.01532405575e-05-0j)
s=  1 force(s,n)=  (0.000840551403043-0j)
actual force: n=  71 MOL[i].f[n]=  0.0252405523428
all forces: n= 

s=  0 force(s,n)=  (0.0252405523428-0j)
s=  1 force(s,n)=  (0.0252481702765-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00786484189505
all forces: n= 

s=  0 force(s,n)=  (-0.00786484189505-0j)
s=  1 force(s,n)=  (-0.00795718711282-0j)
actual force: n=  73 MOL[i].f[n]=  0.000830374979987
all forces: n= 

s=  0 force(s,n)=  (0.000830374979987-0j)
s=  1 force(s,n)=  (0.00108787675138-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0163227731342
all forces: n= 

s=  0 force(s,n)=  (-0.0163227731342-0j)
s=  1 force(s,n)=  (-0.0161364586795-0j)
actual force: n=  75 MOL[i].f[n]=  0.00336477313779
all forces: n= 

s=  0 force(s,n)=  (0.00336477313779-0j)
s=  1 force(s,n)=  (0.00326488561629-0j)
actual force: n=  76 MOL[i].f[n]=  0.00459908475858
all forces: n= 

s=  0 force(s,n)=  (0.00459908475858-0j)
s=  1 force(s,n)=  (0.00343880608095-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00789782991756
all forces: n= 

s=  0 force(s,n)=  (-0.00789782991756-0j)
s=  1 force(s,n)=  (-0.00816504748013-0j)
half  4.28695677024 -9.14734050932 -0.102264114449 -113.535277447
end  4.28695677024 -10.1699816538 -0.102264114449 0.186773096132
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.28695677024 -10.1699816538 -0.102264114449
n= 0 D(0,1,n)=  0.98804753719
n= 1 D(0,1,n)=  0.537398203456
n= 2 D(0,1,n)=  -1.31752363957
n= 3 D(0,1,n)=  0.403028685905
n= 4 D(0,1,n)=  -1.27983765489
n= 5 D(0,1,n)=  -1.57446407164
n= 6 D(0,1,n)=  -0.0439850640225
n= 7 D(0,1,n)=  -1.28575922165
n= 8 D(0,1,n)=  -1.02475527974
n= 9 D(0,1,n)=  -1.97854065534
n= 10 D(0,1,n)=  3.84208226173
n= 11 D(0,1,n)=  -2.32639861038
n= 12 D(0,1,n)=  2.09042194916
n= 13 D(0,1,n)=  -4.03467969518
n= 14 D(0,1,n)=  -1.03834857306
n= 15 D(0,1,n)=  -2.1391897482
n= 16 D(0,1,n)=  0.198352116085
n= 17 D(0,1,n)=  7.15256240219
n= 18 D(0,1,n)=  -0.772738358338
n= 19 D(0,1,n)=  -1.19670908122
n= 20 D(0,1,n)=  -0.951513624254
n= 21 D(0,1,n)=  0.0184805391262
n= 22 D(0,1,n)=  2.59700104303
n= 23 D(0,1,n)=  0.585684685434
n= 24 D(0,1,n)=  0.61367876775
n= 25 D(0,1,n)=  -0.357717708482
n= 26 D(0,1,n)=  -0.47690340962
n= 27 D(0,1,n)=  0.187945579821
n= 28 D(0,1,n)=  0.666119831818
n= 29 D(0,1,n)=  -0.325758468637
n= 30 D(0,1,n)=  0.406041026073
n= 31 D(0,1,n)=  0.0772866590881
n= 32 D(0,1,n)=  -0.224390099416
n= 33 D(0,1,n)=  2.63954151823
n= 34 D(0,1,n)=  1.51362654362
n= 35 D(0,1,n)=  0.317982771244
n= 36 D(0,1,n)=  -1.02940095942
n= 37 D(0,1,n)=  -0.321029781513
n= 38 D(0,1,n)=  -0.324788143169
n= 39 D(0,1,n)=  2.34092959689
n= 40 D(0,1,n)=  -2.15337820632
n= 41 D(0,1,n)=  3.64086523181
n= 42 D(0,1,n)=  -0.613635858074
n= 43 D(0,1,n)=  1.84898400835
n= 44 D(0,1,n)=  -0.88163644937
n= 45 D(0,1,n)=  0.493666762976
n= 46 D(0,1,n)=  -1.9040089571
n= 47 D(0,1,n)=  -2.1550252552
n= 48 D(0,1,n)=  -1.7391914189
n= 49 D(0,1,n)=  -1.8524384798
n= 50 D(0,1,n)=  3.12207075475
n= 51 D(0,1,n)=  0.0444177592282
n= 52 D(0,1,n)=  0.791815919741
n= 53 D(0,1,n)=  0.753546819721
n= 54 D(0,1,n)=  0.665884427848
n= 55 D(0,1,n)=  -0.142866313871
n= 56 D(0,1,n)=  -4.15781467843
n= 57 D(0,1,n)=  -3.07557767514
n= 58 D(0,1,n)=  2.27524997765
n= 59 D(0,1,n)=  -1.49974769001
n= 60 D(0,1,n)=  1.60812779973
n= 61 D(0,1,n)=  -0.312275681861
n= 62 D(0,1,n)=  0.945357664887
n= 63 D(0,1,n)=  0.00261472490492
n= 64 D(0,1,n)=  -0.3358839756
n= 65 D(0,1,n)=  -0.719766814566
n= 66 D(0,1,n)=  -1.59585818777
n= 67 D(0,1,n)=  0.658360763871
n= 68 D(0,1,n)=  2.53485650333
n= 69 D(0,1,n)=  0.607901289796
n= 70 D(0,1,n)=  0.251869512266
n= 71 D(0,1,n)=  -0.143218856628
n= 72 D(0,1,n)=  0.0271567453542
n= 73 D(0,1,n)=  0.0106228191479
n= 74 D(0,1,n)=  0.0154978412343
n= 75 D(0,1,n)=  -0.149766784759
n= 76 D(0,1,n)=  -0.0921849023611
n= 77 D(0,1,n)=  0.0736289890876
v=  [-0.00029134081976348736, 0.00059486163982173327, 0.00052200680979073153, -0.00051121066162874626, -0.00042349568615580857, 0.00016020315055735173, -0.00026603710254430329, 0.00046340674114668881, -0.0005376628562568566, 0.00029388226158918036, -0.00010363844100673009, -0.00020425795806223339, 0.00014167846828548356, -0.0010557355560260897, -0.00056798134792779634, -0.00021174901359603601, -0.00027607892175891683, -0.00017093119844232082, -0.0014150338712580379, 0.00083584210865927813, 0.0010482262275067552, -0.0012954919559836347, -0.0015213771048527456, -0.00088658335050581039, 0.0035578809679072637, -0.0022855664114103265, 0.0022320513681845524, -0.0011654505663316926, -0.0004687988024568079, 0.00034517695080618855, -4.6058734254760554e-05, 0.0014454420410275491, -0.00074967180970814573, 0.0010362960534672642, 0.00030969341551763895, -3.6770087775324615e-05, -0.0018852211389049037, -0.00034432920453310848, 0.0025480763172876734, 0.0007379993702855503, 8.9363823305609199e-05, 0.00012947702893123845, 0.00075673370652332248, 0.0017960912804446123, -0.0023370076066568223, -0.00063783211078516746, 0.00020397057175349032, 0.00025530710796076107, -4.8297820515456342e-05, 0.00037748377529400761, 0.00028903098732560117, -0.00035488230748913398, -0.0010792513005162443, 0.00055589479383089016, -0.00061025151329095967, 0.00097017410991007309, -0.00034767407645756019, -0.00027910044988401297, -0.0015472701241777311, -0.0018291006962771205, -0.00031879564310129745, 0.00061167025880731643, 0.00013080975908156631, -0.00033032861842147089, 0.00072932047612953336, -0.0023605264004495472, 0.00056970052141426845, -0.00057416542395093367, -9.1362071645848227e-05, 0.0022290430646499187, 6.2905988150068398e-06, -0.0011463220325597784, 0.0011339788028061337, -0.00081911890273951853, -0.00047439814724684716, 0.00083622886283502224, 9.3256163318953457e-05, 0.0024006500936350423]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999752
Pold_max = 1.9999148
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999148
den_err = 1.9988902
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999922
Pold_max = 1.9999752
den_err = 1.9999367
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999999
Pold_max = 1.9999996
den_err = 1.9999971
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999936
Pold_max = 1.9999922
den_err = 1.9999973
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999961
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999936
Pold_max = 1.9999936
den_err = 1.9999961
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999804
Pold_max = 1.9999999
den_err = 0.39999921
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999209
Pold_max = 1.6004462
den_err = 0.31999485
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9498888
Pold_max = 1.5340997
den_err = 0.25598336
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5887301
Pold_max = 1.4542885
den_err = 0.19399496
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5680950
Pold_max = 1.3973195
den_err = 0.13209269
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5531316
Pold_max = 1.3450199
den_err = 0.10826280
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5428066
Pold_max = 1.3344040
den_err = 0.087957601
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5359167
Pold_max = 1.3612541
den_err = 0.071145789
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5314454
Pold_max = 1.3975646
den_err = 0.057407218
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5286358
Pold_max = 1.4252350
den_err = 0.046255596
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5269541
Pold_max = 1.4464771
den_err = 0.037237825
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5260324
Pold_max = 1.4629088
den_err = 0.029961780
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5256196
Pold_max = 1.4757179
den_err = 0.024099060
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5255445
Pold_max = 1.4857808
den_err = 0.019379194
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5256902
Pold_max = 1.4937485
den_err = 0.015581479
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5259765
Pold_max = 1.5001077
den_err = 0.012526808
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5263488
Pold_max = 1.5052242
den_err = 0.010070320
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5267693
Pold_max = 1.5093747
den_err = 0.0080951108
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5272125
Pold_max = 1.5127695
den_err = 0.0065069716
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5276611
Pold_max = 1.5155695
den_err = 0.0053773819
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5281035
Pold_max = 1.5178981
den_err = 0.0046102805
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5285322
Pold_max = 1.5198507
den_err = 0.0039522011
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5289425
Pold_max = 1.5215012
den_err = 0.0033891763
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5293316
Pold_max = 1.5229074
den_err = 0.0029083280
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5296982
Pold_max = 1.5241144
den_err = 0.0024980869
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5300418
Pold_max = 1.5251579
den_err = 0.0021482416
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5303626
Pold_max = 1.5260659
den_err = 0.0018498929
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5306613
Pold_max = 1.5268611
den_err = 0.0015953556
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5309387
Pold_max = 1.5275614
den_err = 0.0013780380
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5311959
Pold_max = 1.5281814
den_err = 0.0011923140
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5314340
Pold_max = 1.5287329
den_err = 0.0010334000
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5316543
Pold_max = 1.5292255
den_err = 0.00089723905
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5318578
Pold_max = 1.5296672
den_err = 0.00078039695
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5320457
Pold_max = 1.5300646
den_err = 0.00067997020
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5322192
Pold_max = 1.5304232
den_err = 0.00059350554
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5323794
Pold_max = 1.5307477
den_err = 0.00051893060
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5325271
Pold_max = 1.5310420
den_err = 0.00045449447
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5326634
Pold_max = 1.5313095
den_err = 0.00039871713
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5327891
Pold_max = 1.5315530
den_err = 0.00035034662
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5329050
Pold_max = 1.5317751
den_err = 0.00030832282
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5330120
Pold_max = 1.5319779
den_err = 0.00027174704
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5331106
Pold_max = 1.5321633
den_err = 0.00023985638
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5332017
Pold_max = 1.5323330
den_err = 0.00021200229
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5332857
Pold_max = 1.5324886
den_err = 0.00018763249
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5333632
Pold_max = 1.5326312
den_err = 0.00016685470
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5334348
Pold_max = 1.5327621
den_err = 0.00015038232
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5335008
Pold_max = 1.5328823
den_err = 0.00013570864
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5335619
Pold_max = 1.5329928
den_err = 0.00012260800
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5336182
Pold_max = 1.5330944
den_err = 0.00011088760
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5336703
Pold_max = 1.5331879
den_err = 0.00010038214
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5337184
Pold_max = 1.5332740
den_err = 9.0949304e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5337629
Pold_max = 1.5333532
den_err = 8.2466128e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5338040
Pold_max = 1.5334263
den_err = 7.4825962e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5338420
Pold_max = 1.5334936
den_err = 6.7935977e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5338771
Pold_max = 1.5335557
den_err = 6.1715092e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5339097
Pold_max = 1.5336129
den_err = 5.6092246e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5339398
Pold_max = 1.5336658
den_err = 5.1004966e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5339676
Pold_max = 1.5337146
den_err = 4.6398161e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5339934
Pold_max = 1.5337596
den_err = 4.2223111e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5340173
Pold_max = 1.5338012
den_err = 3.8447639e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5340395
Pold_max = 1.5338397
den_err = 3.5536163e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5340600
Pold_max = 1.5338752
den_err = 3.2854711e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5340790
Pold_max = 1.5339080
den_err = 3.0384203e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5340966
Pold_max = 1.5339384
den_err = 2.8107241e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5341129
Pold_max = 1.5339665
den_err = 2.6007942e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5341280
Pold_max = 1.5339925
den_err = 2.4071802e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5341421
Pold_max = 1.5340166
den_err = 2.2285561e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5341551
Pold_max = 1.5340389
den_err = 2.0637093e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5341672
Pold_max = 1.5340595
den_err = 1.9115303e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5341784
Pold_max = 1.5340787
den_err = 1.7710031e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5341888
Pold_max = 1.5340964
den_err = 1.6411972e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5341985
Pold_max = 1.5341128
den_err = 1.5212597e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5342075
Pold_max = 1.5341280
den_err = 1.4104088e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5342158
Pold_max = 1.5341421
den_err = 1.3079273e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5342236
Pold_max = 1.5341552
den_err = 1.2131573e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5342308
Pold_max = 1.5341673
den_err = 1.1254948e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5342375
Pold_max = 1.5341786
den_err = 1.0443852e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5342437
Pold_max = 1.5341890
den_err = 9.6931907e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8480000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7130000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -506.82408
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Excited states energies and forces, time = 3.4310000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -507.05556
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3700000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.362
actual force: n=  0 MOL[i].f[n]=  -0.00868692541407
all forces: n= 

s=  0 force(s,n)=  (-0.00868692541407-0j)
s=  1 force(s,n)=  (-0.0121266375585-0j)
actual force: n=  1 MOL[i].f[n]=  0.0282312724554
all forces: n= 

s=  0 force(s,n)=  (0.0282312724554-0j)
s=  1 force(s,n)=  (0.0287497264391-0j)
actual force: n=  2 MOL[i].f[n]=  -0.00619522261502
all forces: n= 

s=  0 force(s,n)=  (-0.00619522261502-0j)
s=  1 force(s,n)=  (0.00223679593764-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0933635791089
all forces: n= 

s=  0 force(s,n)=  (-0.0933635791089-0j)
s=  1 force(s,n)=  (-0.0798363284073-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0536241873704
all forces: n= 

s=  0 force(s,n)=  (-0.0536241873704-0j)
s=  1 force(s,n)=  (-0.0327705575465-0j)
actual force: n=  5 MOL[i].f[n]=  0.079549470481
all forces: n= 

s=  0 force(s,n)=  (0.079549470481-0j)
s=  1 force(s,n)=  (0.0730653310383-0j)
actual force: n=  6 MOL[i].f[n]=  0.140358846044
all forces: n= 

s=  0 force(s,n)=  (0.140358846044-0j)
s=  1 force(s,n)=  (0.104584411517-0j)
actual force: n=  7 MOL[i].f[n]=  0.00619331864554
all forces: n= 

s=  0 force(s,n)=  (0.00619331864554-0j)
s=  1 force(s,n)=  (-0.0141891880238-0j)
actual force: n=  8 MOL[i].f[n]=  -0.190132350668
all forces: n= 

s=  0 force(s,n)=  (-0.190132350668-0j)
s=  1 force(s,n)=  (-0.172399419483-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0075084582147
all forces: n= 

s=  0 force(s,n)=  (-0.0075084582147-0j)
s=  1 force(s,n)=  (-0.00308047971302-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0384486043703
all forces: n= 

s=  0 force(s,n)=  (-0.0384486043703-0j)
s=  1 force(s,n)=  (-0.0426084170704-0j)
actual force: n=  11 MOL[i].f[n]=  0.0684764069144
all forces: n= 

s=  0 force(s,n)=  (0.0684764069144-0j)
s=  1 force(s,n)=  (0.0581375572101-0j)
actual force: n=  12 MOL[i].f[n]=  0.0447303830996
all forces: n= 

s=  0 force(s,n)=  (0.0447303830996-0j)
s=  1 force(s,n)=  (0.0287425301387-0j)
actual force: n=  13 MOL[i].f[n]=  0.0690638971649
all forces: n= 

s=  0 force(s,n)=  (0.0690638971649-0j)
s=  1 force(s,n)=  (0.0576003183113-0j)
actual force: n=  14 MOL[i].f[n]=  0.0463485499795
all forces: n= 

s=  0 force(s,n)=  (0.0463485499795-0j)
s=  1 force(s,n)=  (0.0503731608669-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0412713805414
all forces: n= 

s=  0 force(s,n)=  (-0.0412713805414-0j)
s=  1 force(s,n)=  (-0.0288410522754-0j)
actual force: n=  16 MOL[i].f[n]=  -0.186484530155
all forces: n= 

s=  0 force(s,n)=  (-0.186484530155-0j)
s=  1 force(s,n)=  (-0.177829143073-0j)
actual force: n=  17 MOL[i].f[n]=  -0.117223760426
all forces: n= 

s=  0 force(s,n)=  (-0.117223760426-0j)
s=  1 force(s,n)=  (-0.125240164231-0j)
actual force: n=  18 MOL[i].f[n]=  0.0244385199422
all forces: n= 

s=  0 force(s,n)=  (0.0244385199422-0j)
s=  1 force(s,n)=  (0.0241899905384-0j)
actual force: n=  19 MOL[i].f[n]=  0.0143981558217
all forces: n= 

s=  0 force(s,n)=  (0.0143981558217-0j)
s=  1 force(s,n)=  (0.014631425803-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0109626384965
all forces: n= 

s=  0 force(s,n)=  (-0.0109626384965-0j)
s=  1 force(s,n)=  (-0.01052594269-0j)
actual force: n=  21 MOL[i].f[n]=  0.0147232522811
all forces: n= 

s=  0 force(s,n)=  (0.0147232522811-0j)
s=  1 force(s,n)=  (0.014593256135-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0109542570181
all forces: n= 

s=  0 force(s,n)=  (-0.0109542570181-0j)
s=  1 force(s,n)=  (-0.0113006194771-0j)
actual force: n=  23 MOL[i].f[n]=  -0.00918656943532
all forces: n= 

s=  0 force(s,n)=  (-0.00918656943532-0j)
s=  1 force(s,n)=  (-0.00839100512933-0j)
actual force: n=  24 MOL[i].f[n]=  0.0504500098443
all forces: n= 

s=  0 force(s,n)=  (0.0504500098443-0j)
s=  1 force(s,n)=  (0.0499972259248-0j)
actual force: n=  25 MOL[i].f[n]=  0.0801634199123
all forces: n= 

s=  0 force(s,n)=  (0.0801634199123-0j)
s=  1 force(s,n)=  (0.0809009613095-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0572257090433
all forces: n= 

s=  0 force(s,n)=  (-0.0572257090433-0j)
s=  1 force(s,n)=  (-0.0568324923607-0j)
actual force: n=  27 MOL[i].f[n]=  0.0105357825558
all forces: n= 

s=  0 force(s,n)=  (0.0105357825558-0j)
s=  1 force(s,n)=  (0.0109928564126-0j)
actual force: n=  28 MOL[i].f[n]=  0.0370279626607
all forces: n= 

s=  0 force(s,n)=  (0.0370279626607-0j)
s=  1 force(s,n)=  (0.0363961329174-0j)
actual force: n=  29 MOL[i].f[n]=  0.0203995324437
all forces: n= 

s=  0 force(s,n)=  (0.0203995324437-0j)
s=  1 force(s,n)=  (0.0207629695928-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0487406065137
all forces: n= 

s=  0 force(s,n)=  (-0.0487406065137-0j)
s=  1 force(s,n)=  (-0.0480192186688-0j)
actual force: n=  31 MOL[i].f[n]=  0.0428337061125
all forces: n= 

s=  0 force(s,n)=  (0.0428337061125-0j)
s=  1 force(s,n)=  (0.0422308351515-0j)
actual force: n=  32 MOL[i].f[n]=  0.0825628807409
all forces: n= 

s=  0 force(s,n)=  (0.0825628807409-0j)
s=  1 force(s,n)=  (0.0825586350421-0j)
actual force: n=  33 MOL[i].f[n]=  -0.051996105281
all forces: n= 

s=  0 force(s,n)=  (-0.051996105281-0j)
s=  1 force(s,n)=  (0.0251017256551-0j)
actual force: n=  34 MOL[i].f[n]=  0.00453565317305
all forces: n= 

s=  0 force(s,n)=  (0.00453565317305-0j)
s=  1 force(s,n)=  (0.00818880546234-0j)
actual force: n=  35 MOL[i].f[n]=  0.115880541633
all forces: n= 

s=  0 force(s,n)=  (0.115880541633-0j)
s=  1 force(s,n)=  (0.164628445523-0j)
actual force: n=  36 MOL[i].f[n]=  0.00796706291149
all forces: n= 

s=  0 force(s,n)=  (0.00796706291149-0j)
s=  1 force(s,n)=  (-0.00233469033155-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0242122815817
all forces: n= 

s=  0 force(s,n)=  (-0.0242122815817-0j)
s=  1 force(s,n)=  (-0.0300940213879-0j)
actual force: n=  38 MOL[i].f[n]=  0.00628341086092
all forces: n= 

s=  0 force(s,n)=  (0.00628341086092-0j)
s=  1 force(s,n)=  (0.00672444204447-0j)
actual force: n=  39 MOL[i].f[n]=  0.0216086207261
all forces: n= 

s=  0 force(s,n)=  (0.0216086207261-0j)
s=  1 force(s,n)=  (-0.0834921523945-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0283781247617
all forces: n= 

s=  0 force(s,n)=  (-0.0283781247617-0j)
s=  1 force(s,n)=  (-0.002409848483-0j)
actual force: n=  41 MOL[i].f[n]=  0.0443311502548
all forces: n= 

s=  0 force(s,n)=  (0.0443311502548-0j)
s=  1 force(s,n)=  (0.0103468361027-0j)
actual force: n=  42 MOL[i].f[n]=  -0.104889724587
all forces: n= 

s=  0 force(s,n)=  (-0.104889724587-0j)
s=  1 force(s,n)=  (-0.0699368629235-0j)
actual force: n=  43 MOL[i].f[n]=  0.0954363114742
all forces: n= 

s=  0 force(s,n)=  (0.0954363114742-0j)
s=  1 force(s,n)=  (0.0669363942679-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0314203200892
all forces: n= 

s=  0 force(s,n)=  (-0.0314203200892-0j)
s=  1 force(s,n)=  (-0.027358439887-0j)
actual force: n=  45 MOL[i].f[n]=  -0.0210810520814
all forces: n= 

s=  0 force(s,n)=  (-0.0210810520814-0j)
s=  1 force(s,n)=  (0.0286288011285-0j)
actual force: n=  46 MOL[i].f[n]=  -0.133035750974
all forces: n= 

s=  0 force(s,n)=  (-0.133035750974-0j)
s=  1 force(s,n)=  (-0.0873682793978-0j)
actual force: n=  47 MOL[i].f[n]=  0.0958775880166
all forces: n= 

s=  0 force(s,n)=  (0.0958775880166-0j)
s=  1 force(s,n)=  (0.0346891116721-0j)
actual force: n=  48 MOL[i].f[n]=  0.127359692231
all forces: n= 

s=  0 force(s,n)=  (0.127359692231-0j)
s=  1 force(s,n)=  (0.0717989415926-0j)
actual force: n=  49 MOL[i].f[n]=  0.0527649763747
all forces: n= 

s=  0 force(s,n)=  (0.0527649763747-0j)
s=  1 force(s,n)=  (0.0435218509412-0j)
actual force: n=  50 MOL[i].f[n]=  0.0455400233429
all forces: n= 

s=  0 force(s,n)=  (0.0455400233429-0j)
s=  1 force(s,n)=  (0.0557604218273-0j)
actual force: n=  51 MOL[i].f[n]=  -0.156869083491
all forces: n= 

s=  0 force(s,n)=  (-0.156869083491-0j)
s=  1 force(s,n)=  (-0.152233253037-0j)
actual force: n=  52 MOL[i].f[n]=  0.0424205526332
all forces: n= 

s=  0 force(s,n)=  (0.0424205526332-0j)
s=  1 force(s,n)=  (0.0272595012488-0j)
actual force: n=  53 MOL[i].f[n]=  -0.116454746192
all forces: n= 

s=  0 force(s,n)=  (-0.116454746192-0j)
s=  1 force(s,n)=  (-0.059007991549-0j)
actual force: n=  54 MOL[i].f[n]=  -0.00872966986373
all forces: n= 

s=  0 force(s,n)=  (-0.00872966986373-0j)
s=  1 force(s,n)=  (-0.00240555604837-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0427468236999
all forces: n= 

s=  0 force(s,n)=  (-0.0427468236999-0j)
s=  1 force(s,n)=  (-0.0386284220483-0j)
actual force: n=  56 MOL[i].f[n]=  0.0443747089708
all forces: n= 

s=  0 force(s,n)=  (0.0443747089708-0j)
s=  1 force(s,n)=  (-0.00725977194724-0j)
actual force: n=  57 MOL[i].f[n]=  0.0199603141127
all forces: n= 

s=  0 force(s,n)=  (0.0199603141127-0j)
s=  1 force(s,n)=  (0.0210834352147-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00169841596726
all forces: n= 

s=  0 force(s,n)=  (-0.00169841596726-0j)
s=  1 force(s,n)=  (-0.00392878828757-0j)
actual force: n=  59 MOL[i].f[n]=  0.00295346419793
all forces: n= 

s=  0 force(s,n)=  (0.00295346419793-0j)
s=  1 force(s,n)=  (0.00194490477181-0j)
actual force: n=  60 MOL[i].f[n]=  -0.00507582239248
all forces: n= 

s=  0 force(s,n)=  (-0.00507582239248-0j)
s=  1 force(s,n)=  (0.0202962711705-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0189729761112
all forces: n= 

s=  0 force(s,n)=  (-0.0189729761112-0j)
s=  1 force(s,n)=  (-0.0233100166408-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0868007391196
all forces: n= 

s=  0 force(s,n)=  (-0.0868007391196-0j)
s=  1 force(s,n)=  (-0.0919532160075-0j)
actual force: n=  63 MOL[i].f[n]=  0.00753829174354
all forces: n= 

s=  0 force(s,n)=  (0.00753829174354-0j)
s=  1 force(s,n)=  (0.00728186858436-0j)
actual force: n=  64 MOL[i].f[n]=  0.02755073473
all forces: n= 

s=  0 force(s,n)=  (0.02755073473-0j)
s=  1 force(s,n)=  (0.0255955305518-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0114107039911
all forces: n= 

s=  0 force(s,n)=  (-0.0114107039911-0j)
s=  1 force(s,n)=  (-0.011252223419-0j)
actual force: n=  66 MOL[i].f[n]=  0.0638007946257
all forces: n= 

s=  0 force(s,n)=  (0.0638007946257-0j)
s=  1 force(s,n)=  (0.0609965445143-0j)
actual force: n=  67 MOL[i].f[n]=  0.0280200553765
all forces: n= 

s=  0 force(s,n)=  (0.0280200553765-0j)
s=  1 force(s,n)=  (0.0222545823908-0j)
actual force: n=  68 MOL[i].f[n]=  0.00695536863721
all forces: n= 

s=  0 force(s,n)=  (0.00695536863721-0j)
s=  1 force(s,n)=  (0.0314459981932-0j)
actual force: n=  69 MOL[i].f[n]=  0.00929268665292
all forces: n= 

s=  0 force(s,n)=  (0.00929268665292-0j)
s=  1 force(s,n)=  (0.00886480043716-0j)
actual force: n=  70 MOL[i].f[n]=  0.00225395962891
all forces: n= 

s=  0 force(s,n)=  (0.00225395962891-0j)
s=  1 force(s,n)=  (0.00318073424015-0j)
actual force: n=  71 MOL[i].f[n]=  0.0180459611219
all forces: n= 

s=  0 force(s,n)=  (0.0180459611219-0j)
s=  1 force(s,n)=  (0.0180239355205-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0104560869945
all forces: n= 

s=  0 force(s,n)=  (-0.0104560869945-0j)
s=  1 force(s,n)=  (-0.0105113553074-0j)
actual force: n=  73 MOL[i].f[n]=  0.00249786068908
all forces: n= 

s=  0 force(s,n)=  (0.00249786068908-0j)
s=  1 force(s,n)=  (0.00267040277142-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0152654457026
all forces: n= 

s=  0 force(s,n)=  (-0.0152654457026-0j)
s=  1 force(s,n)=  (-0.0150636290713-0j)
actual force: n=  75 MOL[i].f[n]=  0.0159042377131
all forces: n= 

s=  0 force(s,n)=  (0.0159042377131-0j)
s=  1 force(s,n)=  (0.0156649277019-0j)
actual force: n=  76 MOL[i].f[n]=  0.00516411515681
all forces: n= 

s=  0 force(s,n)=  (0.00516411515681-0j)
s=  1 force(s,n)=  (0.00432009962961-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0253008518173
all forces: n= 

s=  0 force(s,n)=  (-0.0253008518173-0j)
s=  1 force(s,n)=  (-0.0254142495687-0j)
half  4.27673255701 -11.1926227983 -0.0933635791089 -113.54085498
end  4.27673255701 -12.1262585894 -0.0933635791089 0.192121027796
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.27673255701 -12.1262585894 -0.0933635791089
n= 0 D(0,1,n)=  -0.905770100049
n= 1 D(0,1,n)=  -1.74663557111
n= 2 D(0,1,n)=  0.616920781814
n= 3 D(0,1,n)=  -0.246550270659
n= 4 D(0,1,n)=  2.79005104039
n= 5 D(0,1,n)=  0.718460603861
n= 6 D(0,1,n)=  -0.987171625325
n= 7 D(0,1,n)=  -0.654911002325
n= 8 D(0,1,n)=  -1.32649777698
n= 9 D(0,1,n)=  -1.228602206
n= 10 D(0,1,n)=  4.24258161512
n= 11 D(0,1,n)=  -1.85601353811
n= 12 D(0,1,n)=  2.1191887583
n= 13 D(0,1,n)=  -3.45477192059
n= 14 D(0,1,n)=  0.869328398798
n= 15 D(0,1,n)=  -0.505970849665
n= 16 D(0,1,n)=  -1.35917216821
n= 17 D(0,1,n)=  0.24437692349
n= 18 D(0,1,n)=  1.40954218712
n= 19 D(0,1,n)=  0.851634114563
n= 20 D(0,1,n)=  -0.511530685908
n= 21 D(0,1,n)=  -0.492784826264
n= 22 D(0,1,n)=  -1.55638192632
n= 23 D(0,1,n)=  0.905764371641
n= 24 D(0,1,n)=  0.694208394056
n= 25 D(0,1,n)=  0.0156173478738
n= 26 D(0,1,n)=  -0.343100979334
n= 27 D(0,1,n)=  0.0265335616535
n= 28 D(0,1,n)=  0.331704404457
n= 29 D(0,1,n)=  -0.578163957246
n= 30 D(0,1,n)=  -0.0169051172034
n= 31 D(0,1,n)=  0.322542833733
n= 32 D(0,1,n)=  0.0169555066769
n= 33 D(0,1,n)=  2.27951862257
n= 34 D(0,1,n)=  0.611456085831
n= 35 D(0,1,n)=  1.03411470093
n= 36 D(0,1,n)=  -0.587943259455
n= 37 D(0,1,n)=  0.121432422908
n= 38 D(0,1,n)=  -0.790442207083
n= 39 D(0,1,n)=  1.95646005878
n= 40 D(0,1,n)=  -1.45835890895
n= 41 D(0,1,n)=  1.75543058295
n= 42 D(0,1,n)=  -0.656460700096
n= 43 D(0,1,n)=  1.60339402293
n= 44 D(0,1,n)=  -0.410261936168
n= 45 D(0,1,n)=  -0.978001875924
n= 46 D(0,1,n)=  -0.740142468099
n= 47 D(0,1,n)=  0.619535768759
n= 48 D(0,1,n)=  0.158900570596
n= 49 D(0,1,n)=  -1.26974073765
n= 50 D(0,1,n)=  2.45164015083
n= 51 D(0,1,n)=  0.631691816607
n= 52 D(0,1,n)=  0.864690473758
n= 53 D(0,1,n)=  -0.538672561722
n= 54 D(0,1,n)=  -2.8993468711
n= 55 D(0,1,n)=  -1.78531692871
n= 56 D(0,1,n)=  2.13937826336
n= 57 D(0,1,n)=  -1.62163696682
n= 58 D(0,1,n)=  1.80781457342
n= 59 D(0,1,n)=  -2.40854458508
n= 60 D(0,1,n)=  -0.236185947801
n= 61 D(0,1,n)=  -0.223623337441
n= 62 D(0,1,n)=  0.865627795365
n= 63 D(0,1,n)=  -0.172276726515
n= 64 D(0,1,n)=  -0.828683730452
n= 65 D(0,1,n)=  0.368501360695
n= 66 D(0,1,n)=  2.06125104765
n= 67 D(0,1,n)=  1.484933075
n= 68 D(0,1,n)=  -3.70503429154
n= 69 D(0,1,n)=  0.190521242019
n= 70 D(0,1,n)=  0.0732122033829
n= 71 D(0,1,n)=  -0.373081553426
n= 72 D(0,1,n)=  0.0130941809584
n= 73 D(0,1,n)=  -0.0478372605226
n= 74 D(0,1,n)=  0.177020491354
n= 75 D(0,1,n)=  -0.00530309743746
n= 76 D(0,1,n)=  0.00451174701892
n= 77 D(0,1,n)=  0.0582883720736
v=  [-0.00029927613388685707, 0.00062065028244935312, 0.00051634761103269765, -0.00059649622500101724, -0.00047248019461091208, 0.00023286983140538686, -0.00013782240283628813, 0.00046906420067073491, -0.0007113445509473467, 0.00028702345117285317, -0.00013876039022816996, -0.00014170627573453144, 0.0001825386833598608, -0.00099264721435568114, -0.00052564297321875178, -0.00024944950638154672, -0.00044642841313740126, -0.00027801250941998109, -0.001149019023897249, 0.00099256695256411381, 0.0009288972086785931, -0.0011352284163955225, -0.0016406148907543681, -0.00098657974439101434, 0.0041070325409099618, -0.0014129824757885335, 0.001609145877496503, -0.0010507679016271239, -6.5747068613037024e-05, 0.00056722716178802439, -0.00057660334304075137, 0.0019116896624211046, 0.00014903040998218224, 0.00099556694034992383, 0.00031324624183314399, 5.4000397105863957e-05, -0.001798499151266868, -0.0006078814329192727, 0.002616471645033766, 0.00075492563722624642, 6.7134930444678998e-05, 0.00016420209965710224, -0.00038499763161235789, 0.0028349216142610299, -0.0026790197936604069, -0.00065708918533606163, 8.2445357330956709e-05, 0.00034288916283496576, 6.8042439856898825e-05, 0.00042568341351896576, 0.00033063079084487363, -0.00049817874373199065, -0.0010405010644561185, 0.00044951596033747154, -0.00061822587352315618, 0.00093112583245095657, -0.00030713876182875485, -6.1831158432162597e-05, -0.0015657574902438495, -0.0017969520502192902, -0.00032343229452846029, 0.00059433886500323779, 5.1519204803373356e-05, -0.00024827383227791989, 0.0010292119798382762, -0.0024847326407479754, 0.00062798113538798533, -0.00054856972345069253, -8.500849631863743e-05, 0.0023301945512129089, 3.0825093050334924e-05, -0.00094989059543973821, 0.0010201636293659382, -0.00079192952991716465, -0.00064056349678843572, 0.0010093475041293854, 0.00014946788597828609, 0.002125248708845633]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999750
Pold_max = 1.9999029
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999029
den_err = 1.9988761
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999923
Pold_max = 1.9999750
den_err = 1.9999356
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999999
Pold_max = 1.9999996
den_err = 1.9999971
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999933
Pold_max = 1.9999923
den_err = 1.9999974
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999933
Pold_max = 1.9999933
den_err = 1.9999960
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999796
Pold_max = 1.9999999
den_err = 0.39999919
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999255
Pold_max = 1.6004464
den_err = 0.31999461
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9468025
Pold_max = 1.5279153
den_err = 0.25598430
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5981150
Pold_max = 1.4476372
den_err = 0.19345476
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5790424
Pold_max = 1.3914701
den_err = 0.13129390
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5651521
Pold_max = 1.3398593
den_err = 0.10767381
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5555532
Pold_max = 1.3315500
den_err = 0.087505566
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5491585
Pold_max = 1.3674744
den_err = 0.070790710
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5450296
Pold_max = 1.4050902
den_err = 0.057123820
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5424598
Pold_max = 1.4339038
den_err = 0.046026657
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5409477
Pold_max = 1.4561290
den_err = 0.037051035
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5401471
Pold_max = 1.4733951
den_err = 0.029808050
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5398210
Pold_max = 1.4869057
den_err = 0.023971528
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5398080
Pold_max = 1.4975539
den_err = 0.019272594
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5399978
Pold_max = 1.5060074
den_err = 0.015491723
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5403152
Pold_max = 1.5127675
den_err = 0.012450692
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5407088
Pold_max = 1.5182136
den_err = 0.010005318
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5411433
Pold_max = 1.5226339
den_err = 0.0080392178
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5415952
Pold_max = 1.5262489
den_err = 0.0064585876
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5420482
Pold_max = 1.5292278
den_err = 0.0053255622
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5424919
Pold_max = 1.5317012
den_err = 0.0044636813
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5429196
Pold_max = 1.5337706
den_err = 0.0038241027
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5433270
Pold_max = 1.5355149
den_err = 0.0032768475
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5437118
Pold_max = 1.5369958
den_err = 0.0028094657
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5440731
Pold_max = 1.5382621
den_err = 0.0024107526
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5444106
Pold_max = 1.5393520
den_err = 0.0020708054
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5447247
Pold_max = 1.5402962
den_err = 0.0017809844
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5450163
Pold_max = 1.5411191
den_err = 0.0015338216
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5452863
Pold_max = 1.5418402
den_err = 0.0013229062
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5455359
Pold_max = 1.5424754
den_err = 0.0011427634
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5457664
Pold_max = 1.5430376
den_err = 0.00098873506
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5459789
Pold_max = 1.5435373
den_err = 0.00085686871
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5461748
Pold_max = 1.5439831
den_err = 0.00074381721
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5463552
Pold_max = 1.5443823
den_err = 0.00064674956
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5465212
Pold_max = 1.5447408
den_err = 0.00056327304
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5466740
Pold_max = 1.5450637
den_err = 0.00049136591
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5468146
Pold_max = 1.5453552
den_err = 0.00042931979
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5469438
Pold_max = 1.5456189
den_err = 0.00037569041
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5470627
Pold_max = 1.5458581
den_err = 0.00032925604
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5471721
Pold_max = 1.5460752
den_err = 0.00029004602
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5472727
Pold_max = 1.5462727
den_err = 0.00025924571
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5473651
Pold_max = 1.5464526
den_err = 0.00023218263
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5474502
Pold_max = 1.5466166
den_err = 0.00020832860
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5475285
Pold_max = 1.5467663
den_err = 0.00018724078
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5476004
Pold_max = 1.5469031
den_err = 0.00016854653
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5476667
Pold_max = 1.5470282
den_err = 0.00015193111
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5477276
Pold_max = 1.5471426
den_err = 0.00013712769
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5477837
Pold_max = 1.5472474
den_err = 0.00012390919
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5478354
Pold_max = 1.5473435
den_err = 0.00011208157
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5478829
Pold_max = 1.5474315
den_err = 0.00010147845
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5479267
Pold_max = 1.5475123
den_err = 9.1956550e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5479671
Pold_max = 1.5475864
den_err = 8.3392066e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5480042
Pold_max = 1.5476545
den_err = 7.5677597e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5480385
Pold_max = 1.5477170
den_err = 6.8719646e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5480700
Pold_max = 1.5477744
den_err = 6.2436535e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5480991
Pold_max = 1.5478272
den_err = 5.6756674e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5481259
Pold_max = 1.5478758
den_err = 5.1617115e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5481507
Pold_max = 1.5479205
den_err = 4.6962339e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5481735
Pold_max = 1.5479616
den_err = 4.2743244e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5481946
Pold_max = 1.5479994
den_err = 3.8916283e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5482140
Pold_max = 1.5480342
den_err = 3.5442740e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5482319
Pold_max = 1.5480663
den_err = 3.2288119e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5482485
Pold_max = 1.5480958
den_err = 2.9421610e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5482638
Pold_max = 1.5481230
den_err = 2.6815647e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5482779
Pold_max = 1.5481481
den_err = 2.4445517e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5482910
Pold_max = 1.5481713
den_err = 2.2289029e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5483030
Pold_max = 1.5481926
den_err = 2.0326230e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5483142
Pold_max = 1.5482123
den_err = 1.8539146e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5483245
Pold_max = 1.5482304
den_err = 1.6911573e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5483340
Pold_max = 1.5482472
den_err = 1.5458436e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5483428
Pold_max = 1.5482626
den_err = 1.4270953e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5483509
Pold_max = 1.5482769
den_err = 1.3177519e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5483585
Pold_max = 1.5482901
den_err = 1.2170425e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5483654
Pold_max = 1.5483022
den_err = 1.1242617e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5483719
Pold_max = 1.5483135
den_err = 1.0387640e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5483778
Pold_max = 1.5483239
den_err = 9.5995820e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9260000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7590000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -507.07893
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.4320000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -507.32082
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.4170000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.534
actual force: n=  0 MOL[i].f[n]=  -0.0164801512502
all forces: n= 

s=  0 force(s,n)=  (-0.0164801512502-0j)
s=  1 force(s,n)=  (-0.0201818996244-0j)
actual force: n=  1 MOL[i].f[n]=  0.000217035323149
all forces: n= 

s=  0 force(s,n)=  (0.000217035323149-0j)
s=  1 force(s,n)=  (0.00135836628479-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0282082262549
all forces: n= 

s=  0 force(s,n)=  (-0.0282082262549-0j)
s=  1 force(s,n)=  (-0.0193449799355-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0769688519364
all forces: n= 

s=  0 force(s,n)=  (-0.0769688519364-0j)
s=  1 force(s,n)=  (-0.0656877492739-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0531691619334
all forces: n= 

s=  0 force(s,n)=  (-0.0531691619334-0j)
s=  1 force(s,n)=  (-0.0356930244598-0j)
actual force: n=  5 MOL[i].f[n]=  0.0593231410004
all forces: n= 

s=  0 force(s,n)=  (0.0593231410004-0j)
s=  1 force(s,n)=  (0.0537137831186-0j)
actual force: n=  6 MOL[i].f[n]=  0.129087135611
all forces: n= 

s=  0 force(s,n)=  (0.129087135611-0j)
s=  1 force(s,n)=  (0.0955795745341-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0119774003864
all forces: n= 

s=  0 force(s,n)=  (-0.0119774003864-0j)
s=  1 force(s,n)=  (-0.0302204616896-0j)
actual force: n=  8 MOL[i].f[n]=  -0.187759816331
all forces: n= 

s=  0 force(s,n)=  (-0.187759816331-0j)
s=  1 force(s,n)=  (-0.171492197055-0j)
actual force: n=  9 MOL[i].f[n]=  0.00220162298755
all forces: n= 

s=  0 force(s,n)=  (0.00220162298755-0j)
s=  1 force(s,n)=  (0.00657417477483-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0377956355235
all forces: n= 

s=  0 force(s,n)=  (-0.0377956355235-0j)
s=  1 force(s,n)=  (-0.0419658229989-0j)
actual force: n=  11 MOL[i].f[n]=  0.067802014591
all forces: n= 

s=  0 force(s,n)=  (0.067802014591-0j)
s=  1 force(s,n)=  (0.0574761034234-0j)
actual force: n=  12 MOL[i].f[n]=  0.0440794157959
all forces: n= 

s=  0 force(s,n)=  (0.0440794157959-0j)
s=  1 force(s,n)=  (0.0304356540341-0j)
actual force: n=  13 MOL[i].f[n]=  0.0884111838395
all forces: n= 

s=  0 force(s,n)=  (0.0884111838395-0j)
s=  1 force(s,n)=  (0.0788005863759-0j)
actual force: n=  14 MOL[i].f[n]=  0.0616745570983
all forces: n= 

s=  0 force(s,n)=  (0.0616745570983-0j)
s=  1 force(s,n)=  (0.0657597443897-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0434542139608
all forces: n= 

s=  0 force(s,n)=  (-0.0434542139608-0j)
s=  1 force(s,n)=  (-0.0331857931431-0j)
actual force: n=  16 MOL[i].f[n]=  -0.160048245732
all forces: n= 

s=  0 force(s,n)=  (-0.160048245732-0j)
s=  1 force(s,n)=  (-0.153905282883-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0907265866888
all forces: n= 

s=  0 force(s,n)=  (-0.0907265866888-0j)
s=  1 force(s,n)=  (-0.0982999829642-0j)
actual force: n=  18 MOL[i].f[n]=  0.0283933933718
all forces: n= 

s=  0 force(s,n)=  (0.0283933933718-0j)
s=  1 force(s,n)=  (0.0280447891983-0j)
actual force: n=  19 MOL[i].f[n]=  0.0169997707585
all forces: n= 

s=  0 force(s,n)=  (0.0169997707585-0j)
s=  1 force(s,n)=  (0.0172264342952-0j)
actual force: n=  20 MOL[i].f[n]=  -0.011508745087
all forces: n= 

s=  0 force(s,n)=  (-0.011508745087-0j)
s=  1 force(s,n)=  (-0.0110354202042-0j)
actual force: n=  21 MOL[i].f[n]=  0.0133171248459
all forces: n= 

s=  0 force(s,n)=  (0.0133171248459-0j)
s=  1 force(s,n)=  (0.0131912448068-0j)
actual force: n=  22 MOL[i].f[n]=  0.00845143991489
all forces: n= 

s=  0 force(s,n)=  (0.00845143991489-0j)
s=  1 force(s,n)=  (0.0079416514897-0j)
actual force: n=  23 MOL[i].f[n]=  0.00492884823162
all forces: n= 

s=  0 force(s,n)=  (0.00492884823162-0j)
s=  1 force(s,n)=  (0.00570473173926-0j)
actual force: n=  24 MOL[i].f[n]=  0.0419377479874
all forces: n= 

s=  0 force(s,n)=  (0.0419377479874-0j)
s=  1 force(s,n)=  (0.0415327903642-0j)
actual force: n=  25 MOL[i].f[n]=  0.0786660956421
all forces: n= 

s=  0 force(s,n)=  (0.0786660956421-0j)
s=  1 force(s,n)=  (0.0795417635879-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0578481826008
all forces: n= 

s=  0 force(s,n)=  (-0.0578481826008-0j)
s=  1 force(s,n)=  (-0.0574044668452-0j)
actual force: n=  27 MOL[i].f[n]=  0.0111981834729
all forces: n= 

s=  0 force(s,n)=  (0.0111981834729-0j)
s=  1 force(s,n)=  (0.0116085942012-0j)
actual force: n=  28 MOL[i].f[n]=  0.0237557758365
all forces: n= 

s=  0 force(s,n)=  (0.0237557758365-0j)
s=  1 force(s,n)=  (0.0232039720984-0j)
actual force: n=  29 MOL[i].f[n]=  0.00963222160876
all forces: n= 

s=  0 force(s,n)=  (0.00963222160876-0j)
s=  1 force(s,n)=  (0.00995450326446-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0431142459852
all forces: n= 

s=  0 force(s,n)=  (-0.0431142459852-0j)
s=  1 force(s,n)=  (-0.0426981357671-0j)
actual force: n=  31 MOL[i].f[n]=  0.0376229062803
all forces: n= 

s=  0 force(s,n)=  (0.0376229062803-0j)
s=  1 force(s,n)=  (0.0372775444967-0j)
actual force: n=  32 MOL[i].f[n]=  0.0752786523019
all forces: n= 

s=  0 force(s,n)=  (0.0752786523019-0j)
s=  1 force(s,n)=  (0.0752012639435-0j)
actual force: n=  33 MOL[i].f[n]=  -0.060511971228
all forces: n= 

s=  0 force(s,n)=  (-0.060511971228-0j)
s=  1 force(s,n)=  (0.02276743689-0j)
actual force: n=  34 MOL[i].f[n]=  0.00302392339523
all forces: n= 

s=  0 force(s,n)=  (0.00302392339523-0j)
s=  1 force(s,n)=  (0.00404296589835-0j)
actual force: n=  35 MOL[i].f[n]=  0.124535283215
all forces: n= 

s=  0 force(s,n)=  (0.124535283215-0j)
s=  1 force(s,n)=  (0.180374126841-0j)
actual force: n=  36 MOL[i].f[n]=  0.00982673174623
all forces: n= 

s=  0 force(s,n)=  (0.00982673174623-0j)
s=  1 force(s,n)=  (-0.00156002761696-0j)
actual force: n=  37 MOL[i].f[n]=  -0.022437698722
all forces: n= 

s=  0 force(s,n)=  (-0.022437698722-0j)
s=  1 force(s,n)=  (-0.0281569742319-0j)
actual force: n=  38 MOL[i].f[n]=  0.00230797437673
all forces: n= 

s=  0 force(s,n)=  (0.00230797437673-0j)
s=  1 force(s,n)=  (0.00371752504556-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0136160045224
all forces: n= 

s=  0 force(s,n)=  (-0.0136160045224-0j)
s=  1 force(s,n)=  (-0.111622439704-0j)
actual force: n=  40 MOL[i].f[n]=  -0.00572240161274
all forces: n= 

s=  0 force(s,n)=  (-0.00572240161274-0j)
s=  1 force(s,n)=  (0.0150890692592-0j)
actual force: n=  41 MOL[i].f[n]=  0.0477721767529
all forces: n= 

s=  0 force(s,n)=  (0.0477721767529-0j)
s=  1 force(s,n)=  (0.00543554783867-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0824979975814
all forces: n= 

s=  0 force(s,n)=  (-0.0824979975814-0j)
s=  1 force(s,n)=  (-0.0571608710524-0j)
actual force: n=  43 MOL[i].f[n]=  0.0729044563923
all forces: n= 

s=  0 force(s,n)=  (0.0729044563923-0j)
s=  1 force(s,n)=  (0.0524071716684-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0219429412042
all forces: n= 

s=  0 force(s,n)=  (-0.0219429412042-0j)
s=  1 force(s,n)=  (-0.020391836304-0j)
actual force: n=  45 MOL[i].f[n]=  0.00382386378669
all forces: n= 

s=  0 force(s,n)=  (0.00382386378669-0j)
s=  1 force(s,n)=  (0.0472791613216-0j)
actual force: n=  46 MOL[i].f[n]=  -0.138788626861
all forces: n= 

s=  0 force(s,n)=  (-0.138788626861-0j)
s=  1 force(s,n)=  (-0.0873723942905-0j)
actual force: n=  47 MOL[i].f[n]=  0.0881651765005
all forces: n= 

s=  0 force(s,n)=  (0.0881651765005-0j)
s=  1 force(s,n)=  (0.0213980062895-0j)
actual force: n=  48 MOL[i].f[n]=  0.110259860386
all forces: n= 

s=  0 force(s,n)=  (0.110259860386-0j)
s=  1 force(s,n)=  (0.0558744968925-0j)
actual force: n=  49 MOL[i].f[n]=  0.0517421608592
all forces: n= 

s=  0 force(s,n)=  (0.0517421608592-0j)
s=  1 force(s,n)=  (0.0390671756988-0j)
actual force: n=  50 MOL[i].f[n]=  0.0192671328169
all forces: n= 

s=  0 force(s,n)=  (0.0192671328169-0j)
s=  1 force(s,n)=  (0.030024990763-0j)
actual force: n=  51 MOL[i].f[n]=  -0.170324453263
all forces: n= 

s=  0 force(s,n)=  (-0.170324453263-0j)
s=  1 force(s,n)=  (-0.158487942409-0j)
actual force: n=  52 MOL[i].f[n]=  0.0622004525261
all forces: n= 

s=  0 force(s,n)=  (0.0622004525261-0j)
s=  1 force(s,n)=  (0.0462529608153-0j)
actual force: n=  53 MOL[i].f[n]=  -0.136421361169
all forces: n= 

s=  0 force(s,n)=  (-0.136421361169-0j)
s=  1 force(s,n)=  (-0.0726848665267-0j)
actual force: n=  54 MOL[i].f[n]=  0.0305276591945
all forces: n= 

s=  0 force(s,n)=  (0.0305276591945-0j)
s=  1 force(s,n)=  (0.0337492480488-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0503871056956
all forces: n= 

s=  0 force(s,n)=  (-0.0503871056956-0j)
s=  1 force(s,n)=  (-0.0415572668508-0j)
actual force: n=  56 MOL[i].f[n]=  0.0674891263206
all forces: n= 

s=  0 force(s,n)=  (0.0674891263206-0j)
s=  1 force(s,n)=  (0.00676155393616-0j)
actual force: n=  57 MOL[i].f[n]=  0.0287438105611
all forces: n= 

s=  0 force(s,n)=  (0.0287438105611-0j)
s=  1 force(s,n)=  (0.0298045888134-0j)
actual force: n=  58 MOL[i].f[n]=  -0.000980953033524
all forces: n= 

s=  0 force(s,n)=  (-0.000980953033524-0j)
s=  1 force(s,n)=  (-0.00337713134207-0j)
actual force: n=  59 MOL[i].f[n]=  0.0278968971685
all forces: n= 

s=  0 force(s,n)=  (0.0278968971685-0j)
s=  1 force(s,n)=  (0.0268639285401-0j)
actual force: n=  60 MOL[i].f[n]=  0.0103957006906
all forces: n= 

s=  0 force(s,n)=  (0.0103957006906-0j)
s=  1 force(s,n)=  (0.0303120797818-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0284940276081
all forces: n= 

s=  0 force(s,n)=  (-0.0284940276081-0j)
s=  1 force(s,n)=  (-0.0324708379402-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0791771536626
all forces: n= 

s=  0 force(s,n)=  (-0.0791771536626-0j)
s=  1 force(s,n)=  (-0.0838650734515-0j)
actual force: n=  63 MOL[i].f[n]=  0.0255115895448
all forces: n= 

s=  0 force(s,n)=  (0.0255115895448-0j)
s=  1 force(s,n)=  (0.0248541121089-0j)
actual force: n=  64 MOL[i].f[n]=  0.0151474103
all forces: n= 

s=  0 force(s,n)=  (0.0151474103-0j)
s=  1 force(s,n)=  (0.0115170793643-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00226799708236
all forces: n= 

s=  0 force(s,n)=  (-0.00226799708236-0j)
s=  1 force(s,n)=  (-0.00216870627815-0j)
actual force: n=  66 MOL[i].f[n]=  0.0322304481736
all forces: n= 

s=  0 force(s,n)=  (0.0322304481736-0j)
s=  1 force(s,n)=  (0.0343939547463-0j)
actual force: n=  67 MOL[i].f[n]=  0.0373852670775
all forces: n= 

s=  0 force(s,n)=  (0.0373852670775-0j)
s=  1 force(s,n)=  (0.027039111024-0j)
actual force: n=  68 MOL[i].f[n]=  0.00431362995452
all forces: n= 

s=  0 force(s,n)=  (0.00431362995452-0j)
s=  1 force(s,n)=  (0.0385105300474-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0269003529229
all forces: n= 

s=  0 force(s,n)=  (-0.0269003529229-0j)
s=  1 force(s,n)=  (-0.0272844140284-0j)
actual force: n=  70 MOL[i].f[n]=  0.00413613256488
all forces: n= 

s=  0 force(s,n)=  (0.00413613256488-0j)
s=  1 force(s,n)=  (0.00498964439817-0j)
actual force: n=  71 MOL[i].f[n]=  0.00782830681915
all forces: n= 

s=  0 force(s,n)=  (0.00782830681915-0j)
s=  1 force(s,n)=  (0.00772269431065-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0125085562217
all forces: n= 

s=  0 force(s,n)=  (-0.0125085562217-0j)
s=  1 force(s,n)=  (-0.0125052366106-0j)
actual force: n=  73 MOL[i].f[n]=  0.00396282834503
all forces: n= 

s=  0 force(s,n)=  (0.00396282834503-0j)
s=  1 force(s,n)=  (0.00402774581996-0j)
actual force: n=  74 MOL[i].f[n]=  -0.0130155059864
all forces: n= 

s=  0 force(s,n)=  (-0.0130155059864-0j)
s=  1 force(s,n)=  (-0.0127700187948-0j)
actual force: n=  75 MOL[i].f[n]=  0.0248425107158
all forces: n= 

s=  0 force(s,n)=  (0.0248425107158-0j)
s=  1 force(s,n)=  (0.0243726087126-0j)
actual force: n=  76 MOL[i].f[n]=  0.00517441805288
all forces: n= 

s=  0 force(s,n)=  (0.00517441805288-0j)
s=  1 force(s,n)=  (0.0049359541118-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0393386226888
all forces: n= 

s=  0 force(s,n)=  (-0.0393386226888-0j)
s=  1 force(s,n)=  (-0.0391614851319-0j)
half  4.26480263251 -13.0598943805 -0.0769688519364 -113.550555828
end  4.26480263251 -13.8295828998 -0.0769688519364 0.20149959666
Hopping probability matrix = 

     -2.4541744      3.4541744
     0.18601933     0.81398067
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.26480263251 -11.7508781768 -0.0769688519364
n= 0 D(0,1,n)=  0.688456598935
n= 1 D(0,1,n)=  2.62339748966
n= 2 D(0,1,n)=  2.69105874449
n= 3 D(0,1,n)=  -1.20497341183
n= 4 D(0,1,n)=  -1.81096059092
n= 5 D(0,1,n)=  1.58246463935
n= 6 D(0,1,n)=  -0.090219066698
n= 7 D(0,1,n)=  1.34692961503
n= 8 D(0,1,n)=  1.28168121203
n= 9 D(0,1,n)=  2.03835804712
n= 10 D(0,1,n)=  -1.26491436195
n= 11 D(0,1,n)=  0.61367558377
n= 12 D(0,1,n)=  -2.60371618594
n= 13 D(0,1,n)=  -2.89575071693
n= 14 D(0,1,n)=  -0.84072782031
n= 15 D(0,1,n)=  2.40238460593
n= 16 D(0,1,n)=  -0.715757772128
n= 17 D(0,1,n)=  -3.37245405945
n= 18 D(0,1,n)=  -1.08337149634
n= 19 D(0,1,n)=  -0.454447235427
n= 20 D(0,1,n)=  0.488883060607
n= 21 D(0,1,n)=  0.469280180297
n= 22 D(0,1,n)=  2.00151821859
n= 23 D(0,1,n)=  -0.453859770099
n= 24 D(0,1,n)=  -0.354238470844
n= 25 D(0,1,n)=  0.159280437646
n= 26 D(0,1,n)=  0.236109250221
n= 27 D(0,1,n)=  0.0575109642815
n= 28 D(0,1,n)=  0.76973095308
n= 29 D(0,1,n)=  0.276138906703
n= 30 D(0,1,n)=  -0.0218509552014
n= 31 D(0,1,n)=  0.468251767472
n= 32 D(0,1,n)=  -0.240932852991
n= 33 D(0,1,n)=  2.23237792938
n= 34 D(0,1,n)=  -1.15178354533
n= 35 D(0,1,n)=  -0.47705151295
n= 36 D(0,1,n)=  -2.13145853559
n= 37 D(0,1,n)=  0.698803972141
n= 38 D(0,1,n)=  0.152836819056
n= 39 D(0,1,n)=  -1.78379393102
n= 40 D(0,1,n)=  -1.5663561539
n= 41 D(0,1,n)=  -3.58211599181
n= 42 D(0,1,n)=  -0.38464086298
n= 43 D(0,1,n)=  1.13599034841
n= 44 D(0,1,n)=  -0.441467798522
n= 45 D(0,1,n)=  1.32223377576
n= 46 D(0,1,n)=  0.484037046188
n= 47 D(0,1,n)=  3.78418245662
n= 48 D(0,1,n)=  -1.96125483527
n= 49 D(0,1,n)=  2.11062089463
n= 50 D(0,1,n)=  -0.254351414207
n= 51 D(0,1,n)=  0.518488918237
n= 52 D(0,1,n)=  -0.156199282396
n= 53 D(0,1,n)=  0.479100563919
n= 54 D(0,1,n)=  0.66926507995
n= 55 D(0,1,n)=  0.390611714467
n= 56 D(0,1,n)=  -5.61888685247
n= 57 D(0,1,n)=  0.493680953328
n= 58 D(0,1,n)=  -1.91907271376
n= 59 D(0,1,n)=  3.69211856574
n= 60 D(0,1,n)=  -2.52887163287
n= 61 D(0,1,n)=  0.439220999389
n= 62 D(0,1,n)=  -0.604984526384
n= 63 D(0,1,n)=  -0.230828304031
n= 64 D(0,1,n)=  0.00852453125815
n= 65 D(0,1,n)=  -1.0771469575
n= 66 D(0,1,n)=  1.98784493831
n= 67 D(0,1,n)=  -0.490033633717
n= 68 D(0,1,n)=  1.91411596503
n= 69 D(0,1,n)=  1.36662933056
n= 70 D(0,1,n)=  -0.140652316429
n= 71 D(0,1,n)=  -0.303854517586
n= 72 D(0,1,n)=  0.0515907328521
n= 73 D(0,1,n)=  -0.0904021266772
n= 74 D(0,1,n)=  0.193548769065
n= 75 D(0,1,n)=  0.0811156336705
n= 76 D(0,1,n)=  0.0194124615982
n= 77 D(0,1,n)=  -0.118080462319
v=  [-0.00036857541570376498, 0.00041414520991083474, 0.00027854551017262425, -0.00057186302978906481, -0.00037835943013105842, 0.00016237429541150178, -1.2795600016493937e-05, 0.00035199552701855685, -0.00098384550453036184, 0.00012842781588165935, -7.3620447804428484e-05, -0.00012812350153353381, 0.00042795684996837856, -0.00068372290776004844, -0.0004030618132341704, -0.00047843320147312877, -0.0005362327951501548, -9.516607407685552e-05, 0.00017721529883910401, 0.0016042880837414978, 0.00034461467047689832, -0.0014308747615344479, -0.0034278328186991341, -0.00050680294172024604, 0.004896119788916505, -0.00070624437346427575, 0.00075778328867175831, -0.00098287162966636155, -0.0005298593016417728, 0.00041280949103520212, -0.0010253889396289718, 0.001881578867612753, 0.001194653621730797, 0.00079733744079487452, 0.00039343475707655798, 0.00018378204975554288, 0.00030967795573805782, -0.0015082197016245732, 0.0024980966015023965, 0.0008647814721305751, 0.00016848280447185297, 0.00044364694944525832, -0.00092185679854101931, 0.0025619173465284812, -0.0025033788731165692, -0.00075777791368556488, -8.2473338535841756e-05, 0.00012526193879592459, 0.00032329401768784138, 0.00030664821258069596, 0.00036827180455755332, -0.00069461925883626519, -0.00097137503831920199, 0.00028714866572216173, -0.00064307241827261344, 0.00085432115974464547, 0.00019723566772152014, -0.00021246677273248959, 0.00022536961728489332, -0.0049597985666594681, -0.00011468062523111873, 0.00053370300084112877, 2.6860705030176598e-05, 0.00024614463398660731, 0.0011860888797462236, -0.0014980936864456009, 0.0005007962076795995, -0.00047580826819831521, -0.00023188554969765071, 0.00075426313740598115, 0.00020790470142921502, -0.00057939195361959329, 0.00083556899525070907, -0.00066391592415808963, -0.00096395978494906009, 0.0012036008778577869, 0.00018756552284206505, 0.0018079102685847686]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999749
Pold_max = 1.9999201
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999201
den_err = 1.9988616
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999926
Pold_max = 1.9999749
den_err = 1.9999341
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999999
Pold_max = 1.9999996
den_err = 1.9999971
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999929
Pold_max = 1.9999926
den_err = 1.9999974
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999959
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999930
Pold_max = 1.9999929
den_err = 1.9999959
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999790
Pold_max = 1.9999999
den_err = 0.39999918
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999280
Pold_max = 1.6004505
den_err = 0.31999437
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9436596
Pold_max = 1.5186097
den_err = 0.25598484
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6048070
Pold_max = 1.4387117
den_err = 0.19284501
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5872484
Pold_max = 1.3838177
den_err = 0.13081132
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5742784
Pold_max = 1.3331777
den_err = 0.10723064
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5652514
Pold_max = 1.3294224
den_err = 0.087127771
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5592180
Pold_max = 1.3719035
den_err = 0.070476208
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5553197
Pold_max = 1.4105730
den_err = 0.056863593
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5528976
Pold_max = 1.4403020
den_err = 0.045811122
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5514796
Pold_max = 1.4633056
den_err = 0.036871799
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5507378
Pold_max = 1.4812240
den_err = 0.029658207
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5504471
Pold_max = 1.4952751
den_err = 0.023845530
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5504538
Pold_max = 1.5063676
den_err = 0.019166020
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5506528
Pold_max = 1.5151835
den_err = 0.015401054
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5509724
Pold_max = 1.5222376
den_err = 0.012373119
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5513634
Pold_max = 1.5279206
den_err = 0.0099385929
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5517925
Pold_max = 1.5325310
den_err = 0.0079815302
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5522367
Pold_max = 1.5362975
den_err = 0.0065693695
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5526811
Pold_max = 1.5393965
den_err = 0.0054686144
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5531154
Pold_max = 1.5419645
den_err = 0.0045680291
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5535334
Pold_max = 1.5441078
den_err = 0.0038295205
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5539310
Pold_max = 1.5459094
den_err = 0.0032224127
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5543062
Pold_max = 1.5474342
den_err = 0.0027423557
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5546580
Pold_max = 1.5487335
den_err = 0.0023532234
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5549863
Pold_max = 1.5498481
den_err = 0.0020213782
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5552916
Pold_max = 1.5508101
den_err = 0.0017384066
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5555747
Pold_max = 1.5516453
den_err = 0.0014970358
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5558366
Pold_max = 1.5523746
den_err = 0.0012910229
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5560784
Pold_max = 1.5530146
den_err = 0.0011150354
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5563015
Pold_max = 1.5535790
den_err = 0.00096453550
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5565070
Pold_max = 1.5540789
den_err = 0.00083567217
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5566961
Pold_max = 1.5545234
den_err = 0.00072518328
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5568701
Pold_max = 1.5549201
den_err = 0.00063030887
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5570301
Pold_max = 1.5552753
den_err = 0.00054975288
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5571772
Pold_max = 1.5555943
den_err = 0.00048553948
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5573123
Pold_max = 1.5558815
den_err = 0.00043006228
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5574364
Pold_max = 1.5561406
den_err = 0.00038195010
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5575503
Pold_max = 1.5563749
den_err = 0.00034007060
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5576550
Pold_max = 1.5565872
den_err = 0.00030348599
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5577512
Pold_max = 1.5567798
den_err = 0.00027141717
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5578395
Pold_max = 1.5569549
den_err = 0.00024321482
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5579206
Pold_max = 1.5571141
den_err = 0.00021833592
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5579951
Pold_max = 1.5572592
den_err = 0.00019632478
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5580635
Pold_max = 1.5573915
den_err = 0.00017679757
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5581264
Pold_max = 1.5575122
den_err = 0.00015942980
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5581842
Pold_max = 1.5576225
den_err = 0.00014394608
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5582373
Pold_max = 1.5577233
den_err = 0.00013011181
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5582861
Pold_max = 1.5578155
den_err = 0.00011772634
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5583309
Pold_max = 1.5578998
den_err = 0.00010661743
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5583722
Pold_max = 1.5579771
den_err = 9.6636617e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5584101
Pold_max = 1.5580478
den_err = 8.7655468e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5584450
Pold_max = 1.5581127
den_err = 7.9562475e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5584771
Pold_max = 1.5581722
den_err = 7.2260469e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5585066
Pold_max = 1.5582267
den_err = 6.5664484e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5585338
Pold_max = 1.5582768
den_err = 5.9699985e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5585588
Pold_max = 1.5583228
den_err = 5.4301375e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5585818
Pold_max = 1.5583650
den_err = 4.9410755e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5586030
Pold_max = 1.5584037
den_err = 4.4976875e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5586225
Pold_max = 1.5584393
den_err = 4.0954254e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5586405
Pold_max = 1.5584721
den_err = 3.7302430e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5586570
Pold_max = 1.5585021
den_err = 3.3985324e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5586723
Pold_max = 1.5585298
den_err = 3.0970696e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5586864
Pold_max = 1.5585553
den_err = 2.8229684e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5586993
Pold_max = 1.5585787
den_err = 2.5736401e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5587113
Pold_max = 1.5586002
den_err = 2.3467591e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5587223
Pold_max = 1.5586200
den_err = 2.1402333e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5587325
Pold_max = 1.5586383
den_err = 1.9521775e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5587418
Pold_max = 1.5586551
den_err = 1.7808914e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5587505
Pold_max = 1.5586706
den_err = 1.6248394e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5587585
Pold_max = 1.5586848
den_err = 1.4826334e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5587658
Pold_max = 1.5586979
den_err = 1.3530172e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5587726
Pold_max = 1.5587100
den_err = 1.2348535e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5587789
Pold_max = 1.5587212
den_err = 1.1271112e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5587847
Pold_max = 1.5587315
den_err = 1.0288554e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5587901
Pold_max = 1.5587410
den_err = 9.3923754e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8020000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7590000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -507.37922
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3390000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -507.63076
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 3.3690000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.269
actual force: n=  0 MOL[i].f[n]=  -0.00807270354355
all forces: n= 

s=  0 force(s,n)=  (-0.00807270354355-0j)
s=  1 force(s,n)=  (-0.0114240968148-0j)
actual force: n=  1 MOL[i].f[n]=  -0.00283458698748
all forces: n= 

s=  0 force(s,n)=  (-0.00283458698748-0j)
s=  1 force(s,n)=  (-0.00207051584654-0j)
actual force: n=  2 MOL[i].f[n]=  -0.038670763549
all forces: n= 

s=  0 force(s,n)=  (-0.038670763549-0j)
s=  1 force(s,n)=  (-0.031176509149-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0546762307202
all forces: n= 

s=  0 force(s,n)=  (-0.0546762307202-0j)
s=  1 force(s,n)=  (-0.047973154374-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0682138753258
all forces: n= 

s=  0 force(s,n)=  (-0.0682138753258-0j)
s=  1 force(s,n)=  (-0.0557117597226-0j)
actual force: n=  5 MOL[i].f[n]=  0.0269873714057
all forces: n= 

s=  0 force(s,n)=  (0.0269873714057-0j)
s=  1 force(s,n)=  (0.0232517119451-0j)
actual force: n=  6 MOL[i].f[n]=  0.106335358347
all forces: n= 

s=  0 force(s,n)=  (0.106335358347-0j)
s=  1 force(s,n)=  (0.0774434584204-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0281012434996
all forces: n= 

s=  0 force(s,n)=  (-0.0281012434996-0j)
s=  1 force(s,n)=  (-0.0427823402082-0j)
actual force: n=  8 MOL[i].f[n]=  -0.172722672032
all forces: n= 

s=  0 force(s,n)=  (-0.172722672032-0j)
s=  1 force(s,n)=  (-0.159878519455-0j)
actual force: n=  9 MOL[i].f[n]=  0.0185657386698
all forces: n= 

s=  0 force(s,n)=  (0.0185657386698-0j)
s=  1 force(s,n)=  (0.0225906814386-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0328749666143
all forces: n= 

s=  0 force(s,n)=  (-0.0328749666143-0j)
s=  1 force(s,n)=  (-0.0363903565226-0j)
actual force: n=  11 MOL[i].f[n]=  0.0587137471759
all forces: n= 

s=  0 force(s,n)=  (0.0587137471759-0j)
s=  1 force(s,n)=  (0.049845774188-0j)
actual force: n=  12 MOL[i].f[n]=  0.0345894126258
all forces: n= 

s=  0 force(s,n)=  (0.0345894126258-0j)
s=  1 force(s,n)=  (0.0252169214861-0j)
actual force: n=  13 MOL[i].f[n]=  0.0932860498614
all forces: n= 

s=  0 force(s,n)=  (0.0932860498614-0j)
s=  1 force(s,n)=  (0.0868109394502-0j)
actual force: n=  14 MOL[i].f[n]=  0.0717445713505
all forces: n= 

s=  0 force(s,n)=  (0.0717445713505-0j)
s=  1 force(s,n)=  (0.0752840800859-0j)
actual force: n=  15 MOL[i].f[n]=  -0.044176878542
all forces: n= 

s=  0 force(s,n)=  (-0.044176878542-0j)
s=  1 force(s,n)=  (-0.0373933321432-0j)
actual force: n=  16 MOL[i].f[n]=  -0.13384894902
all forces: n= 

s=  0 force(s,n)=  (-0.13384894902-0j)
s=  1 force(s,n)=  (-0.130665781376-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0661305131943
all forces: n= 

s=  0 force(s,n)=  (-0.0661305131943-0j)
s=  1 force(s,n)=  (-0.0718648137257-0j)
actual force: n=  18 MOL[i].f[n]=  0.0140464006353
all forces: n= 

s=  0 force(s,n)=  (0.0140464006353-0j)
s=  1 force(s,n)=  (0.0136186075304-0j)
actual force: n=  19 MOL[i].f[n]=  0.00297100340803
all forces: n= 

s=  0 force(s,n)=  (0.00297100340803-0j)
s=  1 force(s,n)=  (0.00316053915519-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0131667747298
all forces: n= 

s=  0 force(s,n)=  (-0.0131667747298-0j)
s=  1 force(s,n)=  (-0.0126169532857-0j)
actual force: n=  21 MOL[i].f[n]=  0.0105360338311
all forces: n= 

s=  0 force(s,n)=  (0.0105360338311-0j)
s=  1 force(s,n)=  (0.0104014867272-0j)
actual force: n=  22 MOL[i].f[n]=  0.0457608639861
all forces: n= 

s=  0 force(s,n)=  (0.0457608639861-0j)
s=  1 force(s,n)=  (0.0451317145638-0j)
actual force: n=  23 MOL[i].f[n]=  0.0302389800885
all forces: n= 

s=  0 force(s,n)=  (0.0302389800885-0j)
s=  1 force(s,n)=  (0.0308886622545-0j)
actual force: n=  24 MOL[i].f[n]=  0.0273210780636
all forces: n= 

s=  0 force(s,n)=  (0.0273210780636-0j)
s=  1 force(s,n)=  (0.0270021984076-0j)
actual force: n=  25 MOL[i].f[n]=  0.0685218067256
all forces: n= 

s=  0 force(s,n)=  (0.0685218067256-0j)
s=  1 force(s,n)=  (0.0694990181565-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0536210074812
all forces: n= 

s=  0 force(s,n)=  (-0.0536210074812-0j)
s=  1 force(s,n)=  (-0.0531559874379-0j)
actual force: n=  27 MOL[i].f[n]=  0.0127070650893
all forces: n= 

s=  0 force(s,n)=  (0.0127070650893-0j)
s=  1 force(s,n)=  (0.0129767806626-0j)
actual force: n=  28 MOL[i].f[n]=  0.0186582356298
all forces: n= 

s=  0 force(s,n)=  (0.0186582356298-0j)
s=  1 force(s,n)=  (0.0182846335861-0j)
actual force: n=  29 MOL[i].f[n]=  0.00514901359973
all forces: n= 

s=  0 force(s,n)=  (0.00514901359973-0j)
s=  1 force(s,n)=  (0.00535469055652-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0319211332026
all forces: n= 

s=  0 force(s,n)=  (-0.0319211332026-0j)
s=  1 force(s,n)=  (-0.0318894481009-0j)
actual force: n=  31 MOL[i].f[n]=  0.0308250620755
all forces: n= 

s=  0 force(s,n)=  (0.0308250620755-0j)
s=  1 force(s,n)=  (0.0307904539045-0j)
actual force: n=  32 MOL[i].f[n]=  0.060173070774
all forces: n= 

s=  0 force(s,n)=  (0.060173070774-0j)
s=  1 force(s,n)=  (0.0600181303771-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0502764738461
all forces: n= 

s=  0 force(s,n)=  (-0.0502764738461-0j)
s=  1 force(s,n)=  (0.036934589959-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0205370146315
all forces: n= 

s=  0 force(s,n)=  (-0.0205370146315-0j)
s=  1 force(s,n)=  (-0.0208488044118-0j)
actual force: n=  35 MOL[i].f[n]=  0.12518523921
all forces: n= 

s=  0 force(s,n)=  (0.12518523921-0j)
s=  1 force(s,n)=  (0.188035245578-0j)
actual force: n=  36 MOL[i].f[n]=  0.00417531229887
all forces: n= 

s=  0 force(s,n)=  (0.00417531229887-0j)
s=  1 force(s,n)=  (-0.008350513344-0j)
actual force: n=  37 MOL[i].f[n]=  0.000704333224585
all forces: n= 

s=  0 force(s,n)=  (0.000704333224585-0j)
s=  1 force(s,n)=  (-0.00457540355964-0j)
actual force: n=  38 MOL[i].f[n]=  0.00052957637342
all forces: n= 

s=  0 force(s,n)=  (0.00052957637342-0j)
s=  1 force(s,n)=  (0.00251109008109-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0546406253654
all forces: n= 

s=  0 force(s,n)=  (-0.0546406253654-0j)
s=  1 force(s,n)=  (-0.148578862204-0j)
actual force: n=  40 MOL[i].f[n]=  0.022354965934
all forces: n= 

s=  0 force(s,n)=  (0.022354965934-0j)
s=  1 force(s,n)=  (0.0384630057696-0j)
actual force: n=  41 MOL[i].f[n]=  0.042010965587
all forces: n= 

s=  0 force(s,n)=  (0.042010965587-0j)
s=  1 force(s,n)=  (-0.00761568832272-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0524207160611
all forces: n= 

s=  0 force(s,n)=  (-0.0524207160611-0j)
s=  1 force(s,n)=  (-0.033768983331-0j)
actual force: n=  43 MOL[i].f[n]=  0.0445789163049
all forces: n= 

s=  0 force(s,n)=  (0.0445789163049-0j)
s=  1 force(s,n)=  (0.0297520764527-0j)
actual force: n=  44 MOL[i].f[n]=  -0.0127445543806
all forces: n= 

s=  0 force(s,n)=  (-0.0127445543806-0j)
s=  1 force(s,n)=  (-0.0121281325189-0j)
actual force: n=  45 MOL[i].f[n]=  0.0287449619248
all forces: n= 

s=  0 force(s,n)=  (0.0287449619248-0j)
s=  1 force(s,n)=  (0.0660678496172-0j)
actual force: n=  46 MOL[i].f[n]=  -0.142467057833
all forces: n= 

s=  0 force(s,n)=  (-0.142467057833-0j)
s=  1 force(s,n)=  (-0.0867325690248-0j)
actual force: n=  47 MOL[i].f[n]=  0.0834927955053
all forces: n= 

s=  0 force(s,n)=  (0.0834927955053-0j)
s=  1 force(s,n)=  (0.0110114149148-0j)
actual force: n=  48 MOL[i].f[n]=  0.0714907636644
all forces: n= 

s=  0 force(s,n)=  (0.0714907636644-0j)
s=  1 force(s,n)=  (0.0202435381002-0j)
actual force: n=  49 MOL[i].f[n]=  0.0539676960836
all forces: n= 

s=  0 force(s,n)=  (0.0539676960836-0j)
s=  1 force(s,n)=  (0.0380456326524-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0306846256966
all forces: n= 

s=  0 force(s,n)=  (-0.0306846256966-0j)
s=  1 force(s,n)=  (-0.0198511973114-0j)
actual force: n=  51 MOL[i].f[n]=  -0.171779647535
all forces: n= 

s=  0 force(s,n)=  (-0.171779647535-0j)
s=  1 force(s,n)=  (-0.150999420245-0j)
actual force: n=  52 MOL[i].f[n]=  0.0738285056707
all forces: n= 

s=  0 force(s,n)=  (0.0738285056707-0j)
s=  1 force(s,n)=  (0.0572884121957-0j)
actual force: n=  53 MOL[i].f[n]=  -0.148268289792
all forces: n= 

s=  0 force(s,n)=  (-0.148268289792-0j)
s=  1 force(s,n)=  (-0.0805521421269-0j)
actual force: n=  54 MOL[i].f[n]=  0.055158022994
all forces: n= 

s=  0 force(s,n)=  (0.055158022994-0j)
s=  1 force(s,n)=  (0.0536782551496-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0561846304269
all forces: n= 

s=  0 force(s,n)=  (-0.0561846304269-0j)
s=  1 force(s,n)=  (-0.0408829285525-0j)
actual force: n=  56 MOL[i].f[n]=  0.0660546060273
all forces: n= 

s=  0 force(s,n)=  (0.0660546060273-0j)
s=  1 force(s,n)=  (-0.00471825019098-0j)
actual force: n=  57 MOL[i].f[n]=  0.0470768969616
all forces: n= 

s=  0 force(s,n)=  (0.0470768969616-0j)
s=  1 force(s,n)=  (0.0482505512773-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00267420029949
all forces: n= 

s=  0 force(s,n)=  (-0.00267420029949-0j)
s=  1 force(s,n)=  (-0.00522403407774-0j)
actual force: n=  59 MOL[i].f[n]=  0.0852828706476
all forces: n= 

s=  0 force(s,n)=  (0.0852828706476-0j)
s=  1 force(s,n)=  (0.0839407628013-0j)
actual force: n=  60 MOL[i].f[n]=  0.0201312028463
all forces: n= 

s=  0 force(s,n)=  (0.0201312028463-0j)
s=  1 force(s,n)=  (0.0317894696419-0j)
actual force: n=  61 MOL[i].f[n]=  -0.035661312406
all forces: n= 

s=  0 force(s,n)=  (-0.035661312406-0j)
s=  1 force(s,n)=  (-0.0386053911859-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0771533197807
all forces: n= 

s=  0 force(s,n)=  (-0.0771533197807-0j)
s=  1 force(s,n)=  (-0.0806154663516-0j)
actual force: n=  63 MOL[i].f[n]=  0.0331453673447
all forces: n= 

s=  0 force(s,n)=  (0.0331453673447-0j)
s=  1 force(s,n)=  (0.0321308928883-0j)
actual force: n=  64 MOL[i].f[n]=  0.00919442557759
all forces: n= 

s=  0 force(s,n)=  (0.00919442557759-0j)
s=  1 force(s,n)=  (0.00394459494-0j)
actual force: n=  65 MOL[i].f[n]=  0.00181261014549
all forces: n= 

s=  0 force(s,n)=  (0.00181261014549-0j)
s=  1 force(s,n)=  (0.00179772865699-0j)
actual force: n=  66 MOL[i].f[n]=  0.00872590798444
all forces: n= 

s=  0 force(s,n)=  (0.00872590798444-0j)
s=  1 force(s,n)=  (0.0178688627903-0j)
actual force: n=  67 MOL[i].f[n]=  0.044505943102
all forces: n= 

s=  0 force(s,n)=  (0.044505943102-0j)
s=  1 force(s,n)=  (0.0281710820829-0j)
actual force: n=  68 MOL[i].f[n]=  0.0079780647667
all forces: n= 

s=  0 force(s,n)=  (0.0079780647667-0j)
s=  1 force(s,n)=  (0.0537866188985-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0423261330631
all forces: n= 

s=  0 force(s,n)=  (-0.0423261330631-0j)
s=  1 force(s,n)=  (-0.042696364115-0j)
actual force: n=  70 MOL[i].f[n]=  0.00521886824923
all forces: n= 

s=  0 force(s,n)=  (0.00521886824923-0j)
s=  1 force(s,n)=  (0.00564004296502-0j)
actual force: n=  71 MOL[i].f[n]=  0.00343531694074
all forces: n= 

s=  0 force(s,n)=  (0.00343531694074-0j)
s=  1 force(s,n)=  (0.00320251014644-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0127255414045
all forces: n= 

s=  0 force(s,n)=  (-0.0127255414045-0j)
s=  1 force(s,n)=  (-0.0126568003917-0j)
actual force: n=  73 MOL[i].f[n]=  0.00423843727132
all forces: n= 

s=  0 force(s,n)=  (0.00423843727132-0j)
s=  1 force(s,n)=  (0.00424308185823-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00579780398332
all forces: n= 

s=  0 force(s,n)=  (-0.00579780398332-0j)
s=  1 force(s,n)=  (-0.00547295376028-0j)
actual force: n=  75 MOL[i].f[n]=  0.0302665600034
all forces: n= 

s=  0 force(s,n)=  (0.0302665600034-0j)
s=  1 force(s,n)=  (0.0295168309668-0j)
actual force: n=  76 MOL[i].f[n]=  0.00478272393964
all forces: n= 

s=  0 force(s,n)=  (0.00478272393964-0j)
s=  1 force(s,n)=  (0.0052646567551-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0498284749779
all forces: n= 

s=  0 force(s,n)=  (-0.0498284749779-0j)
s=  1 force(s,n)=  (-0.0492818068478-0j)
half  4.25336537192 -12.5205666962 -0.0546762307202 -113.555882812
end  4.25336537192 -13.0673290034 -0.0546762307202 0.206798546221
Hopping probability matrix = 

     0.16306063     0.83693937
     0.10080326     0.89919674
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.25336537192 -12.5809516574 -0.0546762307202
n= 0 D(0,1,n)=  0.471056324603
n= 1 D(0,1,n)=  2.01603351155
n= 2 D(0,1,n)=  1.25729201499
n= 3 D(0,1,n)=  -0.610361304582
n= 4 D(0,1,n)=  -1.19808497603
n= 5 D(0,1,n)=  0.454234088316
n= 6 D(0,1,n)=  0.111317073523
n= 7 D(0,1,n)=  1.15234798461
n= 8 D(0,1,n)=  1.57054993379
n= 9 D(0,1,n)=  2.07482852291
n= 10 D(0,1,n)=  -0.923170252256
n= 11 D(0,1,n)=  -4.2644775125
n= 12 D(0,1,n)=  1.68362262779
n= 13 D(0,1,n)=  0.594330234683
n= 14 D(0,1,n)=  -1.08423028351
n= 15 D(0,1,n)=  -2.81587482959
n= 16 D(0,1,n)=  -5.26529610704
n= 17 D(0,1,n)=  1.00728766649
n= 18 D(0,1,n)=  -0.566058769215
n= 19 D(0,1,n)=  0.12026322614
n= 20 D(0,1,n)=  1.02804628495
n= 21 D(0,1,n)=  -0.338245883182
n= 22 D(0,1,n)=  1.48332242862
n= 23 D(0,1,n)=  -0.402886469691
n= 24 D(0,1,n)=  0.544975875744
n= 25 D(0,1,n)=  0.0897864441668
n= 26 D(0,1,n)=  -0.375923821807
n= 27 D(0,1,n)=  0.245903296345
n= 28 D(0,1,n)=  0.465698867338
n= 29 D(0,1,n)=  -0.420690988525
n= 30 D(0,1,n)=  0.102688770869
n= 31 D(0,1,n)=  0.623796323339
n= 32 D(0,1,n)=  0.344381651357
n= 33 D(0,1,n)=  2.28463319602
n= 34 D(0,1,n)=  1.66596006096
n= 35 D(0,1,n)=  1.60793012312
n= 36 D(0,1,n)=  -1.37865454065
n= 37 D(0,1,n)=  -0.0851544410957
n= 38 D(0,1,n)=  -0.310118857118
n= 39 D(0,1,n)=  -5.27156839489
n= 40 D(0,1,n)=  0.269921754119
n= 41 D(0,1,n)=  -2.33396130398
n= 42 D(0,1,n)=  0.51155229679
n= 43 D(0,1,n)=  -1.32935328406
n= 44 D(0,1,n)=  0.386531866101
n= 45 D(0,1,n)=  1.96103040689
n= 46 D(0,1,n)=  -0.439625159484
n= 47 D(0,1,n)=  3.01549263084
n= 48 D(0,1,n)=  2.82471734148
n= 49 D(0,1,n)=  -3.02533980961
n= 50 D(0,1,n)=  0.899562785528
n= 51 D(0,1,n)=  0.85912908689
n= 52 D(0,1,n)=  0.803281946113
n= 53 D(0,1,n)=  -0.262486695406
n= 54 D(0,1,n)=  -0.0409005985931
n= 55 D(0,1,n)=  1.46192987888
n= 56 D(0,1,n)=  1.99623733653
n= 57 D(0,1,n)=  -0.917157727676
n= 58 D(0,1,n)=  2.15303001121
n= 59 D(0,1,n)=  -2.4655686666
n= 60 D(0,1,n)=  -0.390927400339
n= 61 D(0,1,n)=  0.359419698984
n= 62 D(0,1,n)=  -1.07859866473
n= 63 D(0,1,n)=  -1.08969292127
n= 64 D(0,1,n)=  -0.201527985243
n= 65 D(0,1,n)=  0.0330478632777
n= 66 D(0,1,n)=  -1.4966744319
n= 67 D(0,1,n)=  -0.660837125874
n= 68 D(0,1,n)=  -1.09733843341
n= 69 D(0,1,n)=  1.18344159748
n= 70 D(0,1,n)=  -0.0336873661653
n= 71 D(0,1,n)=  0.179206908799
n= 72 D(0,1,n)=  0.0439474012455
n= 73 D(0,1,n)=  -0.118166281914
n= 74 D(0,1,n)=  0.331793198041
n= 75 D(0,1,n)=  0.0132729832923
n= 76 D(0,1,n)=  0.0211204180456
n= 77 D(0,1,n)=  -0.0153126548414
v=  [-0.00039309424633097594, 0.00033818019934028331, 0.00019746014694567115, -0.00059959380946367615, -0.00039706572213492059, 0.00017049433050124002, 8.028789365633704e-05, 0.00028438473575332843, -0.0011987856738083925, 6.9871622404832178e-05, -7.0051241730747002e-05, 8.072038962857364e-05, 0.00039827628155567865, -0.00062013944494513913, -0.00029806302379261723, -0.00041630105112355162, -0.00046686481120464441, -0.00019223613747186677, 0.00057560976893491892, 0.0015844697356748804, -0.00024456803450447921, -0.0011694928298735061, -0.0035730367309344175, -2.9186969991487012e-06, 0.0049571565681407774, 6.7966757550814686e-07, 0.00033715257921650192, -0.00095120216128919538, -0.00052873584183624688, 0.00065130963377502777, -0.0014173884143609313, 0.0019465724729595597, 0.001700283731104863, 0.00068665247000342902, 0.00032535366992736441, 0.00023165788495015379, 0.00095304608591687348, -0.0014636216866479085, 0.0026383589735399877, 0.00098650528499933266, 0.000177569497374213, 0.00054939697660950763, -0.0017143187951053373, 0.0036236994299399757, -0.0028097422214985002, -0.00080289380884617488, -0.0001966132190625233, 9.1778706914125654e-05, 0.00028579066433946784, 0.00046605696003349759, 0.00030750153627921316, -0.00088280507976931449, -0.00093317063070085362, 0.00016126234588897798, -0.00059119816424962868, 0.00074978925458931388, 0.00018491991323437045, 0.00069773763901007134, -0.0007375038344155509, -0.0029621771115731828, -8.20629995388023e-05, 0.0004880457199601503, -4.3604026931765794e-06, 0.0010795316102676679, 0.0013735730537741354, -0.0014926960986262553, 0.00056324018501013092, -0.00041110120593974316, -0.00018465896784254055, -0.00021971566364953408, 0.00027932255520995086, -0.00061971997112445301, 0.00067799076992847563, -0.00056653179506676351, -0.0011709672666423969, 0.0015272978477008912, 0.00023046589667624084, 0.0012721652085866575]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999745
Pold_max = 1.9999602
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9999602
den_err = 1.9988364
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999927
Pold_max = 1.9999745
den_err = 1.9999298
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999999
Pold_max = 1.9999996
den_err = 1.9999971
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999926
Pold_max = 1.9999927
den_err = 1.9999974
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999958
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999926
Pold_max = 1.9999926
den_err = 1.9999958
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999795
Pold_max = 1.9999999
den_err = 0.39999916
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999296
Pold_max = 1.6004581
den_err = 0.31999408
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9389907
Pold_max = 1.5274242
den_err = 0.25598517
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6134571
Pold_max = 1.4431461
den_err = 0.19190850
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5980113
Pold_max = 1.3849716
den_err = 0.13051970
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5863791
Pold_max = 1.3294354
den_err = 0.10693710
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5782099
Pold_max = 1.3288343
den_err = 0.086870142
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5727329
Pold_max = 1.3777131
den_err = 0.070259537
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5691994
Pold_max = 1.4178125
den_err = 0.056683685
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5670182
Pold_max = 1.4487966
den_err = 0.045661930
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5657599
Pold_max = 1.4728771
den_err = 0.036747640
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5651236
Pold_max = 1.4917054
den_err = 0.029554312
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5649020
Pold_max = 1.5065163
den_err = 0.023758053
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5649528
Pold_max = 1.5182377
den_err = 0.019091908
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5651789
Pold_max = 1.5275706
den_err = 0.015337888
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5655138
Pold_max = 1.5350470
den_err = 0.012318983
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5659120
Pold_max = 1.5410734
den_err = 0.0098919569
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5663426
Pold_max = 1.5459615
den_err = 0.0080956786
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5667845
Pold_max = 1.5499516
den_err = 0.0067226618
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5672239
Pold_max = 1.5532298
den_err = 0.0056009983
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5676516
Pold_max = 1.5559407
den_err = 0.0046827230
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5680616
Pold_max = 1.5581974
den_err = 0.0039292080
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5684507
Pold_max = 1.5600882
den_err = 0.0033093335
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5688170
Pold_max = 1.5616829
den_err = 0.0027980153
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5691598
Pold_max = 1.5630365
den_err = 0.0023750196
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5694790
Pold_max = 1.5641926
den_err = 0.0020240118
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5697753
Pold_max = 1.5651860
den_err = 0.0017317923
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5700496
Pold_max = 1.5660446
den_err = 0.0014876837
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5703030
Pold_max = 1.5667908
den_err = 0.0012830379
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5705366
Pold_max = 1.5674425
den_err = 0.0011108417
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5707517
Pold_max = 1.5680146
den_err = 0.00096539903
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5709495
Pold_max = 1.5685190
den_err = 0.00084207624
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5711313
Pold_max = 1.5689655
den_err = 0.00073709741
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5712983
Pold_max = 1.5693623
den_err = 0.00064737961
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5714516
Pold_max = 1.5697161
den_err = 0.00057040054
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5715922
Pold_max = 1.5700326
den_err = 0.00050409192
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5717212
Pold_max = 1.5703164
den_err = 0.00044675368
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5718395
Pold_max = 1.5705715
den_err = 0.00039698479
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5719480
Pold_max = 1.5708015
den_err = 0.00035362743
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5720475
Pold_max = 1.5710091
den_err = 0.00031572198
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5721387
Pold_max = 1.5711969
den_err = 0.00028247062
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5722223
Pold_max = 1.5713670
den_err = 0.00025320784
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5722989
Pold_max = 1.5715213
den_err = 0.00022737664
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5723692
Pold_max = 1.5716615
den_err = 0.00020450917
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5724336
Pold_max = 1.5717890
den_err = 0.00018421098
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5724927
Pold_max = 1.5719050
den_err = 0.00016614833
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5725468
Pold_max = 1.5720107
den_err = 0.00015003771
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5725965
Pold_max = 1.5721071
den_err = 0.00013563735
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5726421
Pold_max = 1.5721951
den_err = 0.00012274031
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5726839
Pold_max = 1.5722754
den_err = 0.00011116874
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5727223
Pold_max = 1.5723487
den_err = 0.00010076923
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5727575
Pold_max = 1.5724157
den_err = 9.1408968e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5727898
Pold_max = 1.5724771
den_err = 8.2972503e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5728195
Pold_max = 1.5725331
den_err = 7.5359171e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5728467
Pold_max = 1.5725845
den_err = 6.8480878e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5728717
Pold_max = 1.5726315
den_err = 6.2260281e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5728947
Pold_max = 1.5726745
den_err = 5.6629270e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5729158
Pold_max = 1.5727140
den_err = 5.1527686e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5729351
Pold_max = 1.5727501
den_err = 4.6902246e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5729530
Pold_max = 1.5727832
den_err = 4.2705641e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5729693
Pold_max = 1.5728136
den_err = 3.8895756e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5729844
Pold_max = 1.5728415
den_err = 3.5435024e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5729982
Pold_max = 1.5728671
den_err = 3.2289863e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5730109
Pold_max = 1.5728905
den_err = 2.9430195e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5730226
Pold_max = 1.5729120
den_err = 2.6829035e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5730333
Pold_max = 1.5729318
den_err = 2.4462134e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5730432
Pold_max = 1.5729500
den_err = 2.2307668e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5730523
Pold_max = 1.5729666
den_err = 2.0345972e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5730607
Pold_max = 1.5729820
den_err = 1.8559303e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5730684
Pold_max = 1.5729960
den_err = 1.6931637e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5730755
Pold_max = 1.5730090
den_err = 1.5448485e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5730820
Pold_max = 1.5730209
den_err = 1.4096733e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5730881
Pold_max = 1.5730318
den_err = 1.2877778e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5730936
Pold_max = 1.5730418
den_err = 1.1769861e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5730987
Pold_max = 1.5730511
den_err = 1.0757282e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5731034
Pold_max = 1.5730596
den_err = 9.8318593e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8020000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -507.83271
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3540000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -508.09534
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.223
actual force: n=  0 MOL[i].f[n]=  0.00191241152879
all forces: n= 

s=  0 force(s,n)=  (0.00191241152879-0j)
s=  1 force(s,n)=  (-0.000791392849494-0j)
actual force: n=  1 MOL[i].f[n]=  -0.000753936269229
all forces: n= 

s=  0 force(s,n)=  (-0.000753936269229-0j)
s=  1 force(s,n)=  (-0.00103095257061-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0460405432415
all forces: n= 

s=  0 force(s,n)=  (-0.0460405432415-0j)
s=  1 force(s,n)=  (-0.0407031801758-0j)
actual force: n=  3 MOL[i].f[n]=  -0.0270302870392
all forces: n= 

s=  0 force(s,n)=  (-0.0270302870392-0j)
s=  1 force(s,n)=  (-0.0248571200862-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0823062616673
all forces: n= 

s=  0 force(s,n)=  (-0.0823062616673-0j)
s=  1 force(s,n)=  (-0.0740142964505-0j)
actual force: n=  5 MOL[i].f[n]=  -0.00894706041455
all forces: n= 

s=  0 force(s,n)=  (-0.00894706041455-0j)
s=  1 force(s,n)=  (-0.0105649268651-0j)
actual force: n=  6 MOL[i].f[n]=  0.0754525619464
all forces: n= 

s=  0 force(s,n)=  (0.0754525619464-0j)
s=  1 force(s,n)=  (0.051036071163-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0409840169915
all forces: n= 

s=  0 force(s,n)=  (-0.0409840169915-0j)
s=  1 force(s,n)=  (-0.0530868274219-0j)
actual force: n=  8 MOL[i].f[n]=  -0.146396010315
all forces: n= 

s=  0 force(s,n)=  (-0.146396010315-0j)
s=  1 force(s,n)=  (-0.137714255108-0j)
actual force: n=  9 MOL[i].f[n]=  0.038593231224
all forces: n= 

s=  0 force(s,n)=  (0.038593231224-0j)
s=  1 force(s,n)=  (0.0421682837026-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0248261591567
all forces: n= 

s=  0 force(s,n)=  (-0.0248261591567-0j)
s=  1 force(s,n)=  (-0.0270854505537-0j)
actual force: n=  11 MOL[i].f[n]=  0.0400565453433
all forces: n= 

s=  0 force(s,n)=  (0.0400565453433-0j)
s=  1 force(s,n)=  (0.0335053950989-0j)
actual force: n=  12 MOL[i].f[n]=  0.0255313386725
all forces: n= 

s=  0 force(s,n)=  (0.0255313386725-0j)
s=  1 force(s,n)=  (0.0200084580013-0j)
actual force: n=  13 MOL[i].f[n]=  0.0990421732513
all forces: n= 

s=  0 force(s,n)=  (0.0990421732513-0j)
s=  1 force(s,n)=  (0.095208480614-0j)
actual force: n=  14 MOL[i].f[n]=  0.0826007718428
all forces: n= 

s=  0 force(s,n)=  (0.0826007718428-0j)
s=  1 force(s,n)=  (0.0852266595156-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0528599986323
all forces: n= 

s=  0 force(s,n)=  (-0.0528599986323-0j)
s=  1 force(s,n)=  (-0.0490078687819-0j)
actual force: n=  16 MOL[i].f[n]=  -0.10969912237
all forces: n= 

s=  0 force(s,n)=  (-0.10969912237-0j)
s=  1 force(s,n)=  (-0.108366433846-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0354942504332
all forces: n= 

s=  0 force(s,n)=  (-0.0354942504332-0j)
s=  1 force(s,n)=  (-0.0390838114975-0j)
actual force: n=  18 MOL[i].f[n]=  -0.00300521231474
all forces: n= 

s=  0 force(s,n)=  (-0.00300521231474-0j)
s=  1 force(s,n)=  (-0.00348886650092-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0132782271182
all forces: n= 

s=  0 force(s,n)=  (-0.0132782271182-0j)
s=  1 force(s,n)=  (-0.0131355946183-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0141942328689
all forces: n= 

s=  0 force(s,n)=  (-0.0141942328689-0j)
s=  1 force(s,n)=  (-0.0135728546466-0j)
actual force: n=  21 MOL[i].f[n]=  0.00668623085202
all forces: n= 

s=  0 force(s,n)=  (0.00668623085202-0j)
s=  1 force(s,n)=  (0.00651701960677-0j)
actual force: n=  22 MOL[i].f[n]=  0.0843071544117
all forces: n= 

s=  0 force(s,n)=  (0.0843071544117-0j)
s=  1 force(s,n)=  (0.0836631506709-0j)
actual force: n=  23 MOL[i].f[n]=  0.057731678024
all forces: n= 

s=  0 force(s,n)=  (0.057731678024-0j)
s=  1 force(s,n)=  (0.0582117704758-0j)
actual force: n=  24 MOL[i].f[n]=  0.00960770646196
all forces: n= 

s=  0 force(s,n)=  (0.00960770646196-0j)
s=  1 force(s,n)=  (0.00934396449869-0j)
actual force: n=  25 MOL[i].f[n]=  0.0505510016519
all forces: n= 

s=  0 force(s,n)=  (0.0505510016519-0j)
s=  1 force(s,n)=  (0.0515803518287-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0451482270808
all forces: n= 

s=  0 force(s,n)=  (-0.0451482270808-0j)
s=  1 force(s,n)=  (-0.0446697874237-0j)
actual force: n=  27 MOL[i].f[n]=  0.0138901685473
all forces: n= 

s=  0 force(s,n)=  (0.0138901685473-0j)
s=  1 force(s,n)=  (0.014022053221-0j)
actual force: n=  28 MOL[i].f[n]=  0.0132219509689
all forces: n= 

s=  0 force(s,n)=  (0.0132219509689-0j)
s=  1 force(s,n)=  (0.013027991755-0j)
actual force: n=  29 MOL[i].f[n]=  0.000324634370284
all forces: n= 

s=  0 force(s,n)=  (0.000324634370284-0j)
s=  1 force(s,n)=  (0.000416275737702-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0140950284869
all forces: n= 

s=  0 force(s,n)=  (-0.0140950284869-0j)
s=  1 force(s,n)=  (-0.0143196860173-0j)
actual force: n=  31 MOL[i].f[n]=  0.0227042154278
all forces: n= 

s=  0 force(s,n)=  (0.0227042154278-0j)
s=  1 force(s,n)=  (0.0228622087539-0j)
actual force: n=  32 MOL[i].f[n]=  0.0367878662653
all forces: n= 

s=  0 force(s,n)=  (0.0367878662653-0j)
s=  1 force(s,n)=  (0.0366095151535-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0326620727754
all forces: n= 

s=  0 force(s,n)=  (-0.0326620727754-0j)
s=  1 force(s,n)=  (0.0570012863441-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0464407849399
all forces: n= 

s=  0 force(s,n)=  (-0.0464407849399-0j)
s=  1 force(s,n)=  (-0.0474481644029-0j)
actual force: n=  35 MOL[i].f[n]=  0.120836782692
all forces: n= 

s=  0 force(s,n)=  (0.120836782692-0j)
s=  1 force(s,n)=  (0.189627454528-0j)
actual force: n=  36 MOL[i].f[n]=  -0.002823045212
all forces: n= 

s=  0 force(s,n)=  (-0.002823045212-0j)
s=  1 force(s,n)=  (-0.0163087407591-0j)
actual force: n=  37 MOL[i].f[n]=  0.0258914866092
all forces: n= 

s=  0 force(s,n)=  (0.0258914866092-0j)
s=  1 force(s,n)=  (0.0210841238879-0j)
actual force: n=  38 MOL[i].f[n]=  -0.000496966879132
all forces: n= 

s=  0 force(s,n)=  (-0.000496966879132-0j)
s=  1 force(s,n)=  (0.00193351016619-0j)
actual force: n=  39 MOL[i].f[n]=  -0.121440199233
all forces: n= 

s=  0 force(s,n)=  (-0.121440199233-0j)
s=  1 force(s,n)=  (-0.212327729064-0j)
actual force: n=  40 MOL[i].f[n]=  0.0703749145541
all forces: n= 

s=  0 force(s,n)=  (0.0703749145541-0j)
s=  1 force(s,n)=  (0.0823310866176-0j)
actual force: n=  41 MOL[i].f[n]=  0.032786332555
all forces: n= 

s=  0 force(s,n)=  (0.032786332555-0j)
s=  1 force(s,n)=  (-0.0225235872261-0j)
actual force: n=  42 MOL[i].f[n]=  0.00283298632476
all forces: n= 

s=  0 force(s,n)=  (0.00283298632476-0j)
s=  1 force(s,n)=  (0.015882089804-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0047082124175
all forces: n= 

s=  0 force(s,n)=  (-0.0047082124175-0j)
s=  1 force(s,n)=  (-0.0144094782429-0j)
actual force: n=  44 MOL[i].f[n]=  -0.00320776683185
all forces: n= 

s=  0 force(s,n)=  (-0.00320776683185-0j)
s=  1 force(s,n)=  (-0.00258976331297-0j)
actual force: n=  45 MOL[i].f[n]=  0.0546212674536
all forces: n= 

s=  0 force(s,n)=  (0.0546212674536-0j)
s=  1 force(s,n)=  (0.0839443539695-0j)
actual force: n=  46 MOL[i].f[n]=  -0.14453390036
all forces: n= 

s=  0 force(s,n)=  (-0.14453390036-0j)
s=  1 force(s,n)=  (-0.0877644233744-0j)
actual force: n=  47 MOL[i].f[n]=  0.0794791265176
all forces: n= 

s=  0 force(s,n)=  (0.0794791265176-0j)
s=  1 force(s,n)=  (0.00183365486408-0j)
actual force: n=  48 MOL[i].f[n]=  0.0434058157131
all forces: n= 

s=  0 force(s,n)=  (0.0434058157131-0j)
s=  1 force(s,n)=  (0.000273107871138-0j)
actual force: n=  49 MOL[i].f[n]=  0.0519204482987
all forces: n= 

s=  0 force(s,n)=  (0.0519204482987-0j)
s=  1 force(s,n)=  (0.0334827380045-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0536000440692
all forces: n= 

s=  0 force(s,n)=  (-0.0536000440692-0j)
s=  1 force(s,n)=  (-0.0440207019115-0j)
actual force: n=  51 MOL[i].f[n]=  -0.157931604456
all forces: n= 

s=  0 force(s,n)=  (-0.157931604456-0j)
s=  1 force(s,n)=  (-0.127457527695-0j)
actual force: n=  52 MOL[i].f[n]=  0.0781703849107
all forces: n= 

s=  0 force(s,n)=  (0.0781703849107-0j)
s=  1 force(s,n)=  (0.0608545590139-0j)
actual force: n=  53 MOL[i].f[n]=  -0.156325339917
all forces: n= 

s=  0 force(s,n)=  (-0.156325339917-0j)
s=  1 force(s,n)=  (-0.0876495795782-0j)
actual force: n=  54 MOL[i].f[n]=  0.0655765802039
all forces: n= 

s=  0 force(s,n)=  (0.0655765802039-0j)
s=  1 force(s,n)=  (0.0572787396263-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0606838563989
all forces: n= 

s=  0 force(s,n)=  (-0.0606838563989-0j)
s=  1 force(s,n)=  (-0.0374244674929-0j)
actual force: n=  56 MOL[i].f[n]=  0.0620549935413
all forces: n= 

s=  0 force(s,n)=  (0.0620549935413-0j)
s=  1 force(s,n)=  (-0.016363536644-0j)
actual force: n=  57 MOL[i].f[n]=  0.0530728014854
all forces: n= 

s=  0 force(s,n)=  (0.0530728014854-0j)
s=  1 force(s,n)=  (0.0543110426544-0j)
actual force: n=  58 MOL[i].f[n]=  -0.00127083463722
all forces: n= 

s=  0 force(s,n)=  (-0.00127083463722-0j)
s=  1 force(s,n)=  (-0.0038964688767-0j)
actual force: n=  59 MOL[i].f[n]=  0.112037225297
all forces: n= 

s=  0 force(s,n)=  (0.112037225297-0j)
s=  1 force(s,n)=  (0.110363697428-0j)
actual force: n=  60 MOL[i].f[n]=  0.0282441727457
all forces: n= 

s=  0 force(s,n)=  (0.0282441727457-0j)
s=  1 force(s,n)=  (0.029397115149-0j)
actual force: n=  61 MOL[i].f[n]=  -0.041252091301
all forces: n= 

s=  0 force(s,n)=  (-0.041252091301-0j)
s=  1 force(s,n)=  (-0.0423622936723-0j)
actual force: n=  62 MOL[i].f[n]=  -0.076326226714
all forces: n= 

s=  0 force(s,n)=  (-0.076326226714-0j)
s=  1 force(s,n)=  (-0.0775802645691-0j)
actual force: n=  63 MOL[i].f[n]=  0.0280181573903
all forces: n= 

s=  0 force(s,n)=  (0.0280181573903-0j)
s=  1 force(s,n)=  (0.0268068097445-0j)
actual force: n=  64 MOL[i].f[n]=  0.00978146966007
all forces: n= 

s=  0 force(s,n)=  (0.00978146966007-0j)
s=  1 force(s,n)=  (0.00325857665373-0j)
actual force: n=  65 MOL[i].f[n]=  0.0024281295289
all forces: n= 

s=  0 force(s,n)=  (0.0024281295289-0j)
s=  1 force(s,n)=  (0.00226057928004-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0121091518328
all forces: n= 

s=  0 force(s,n)=  (-0.0121091518328-0j)
s=  1 force(s,n)=  (0.00534884584557-0j)
actual force: n=  67 MOL[i].f[n]=  0.0515845235573
all forces: n= 

s=  0 force(s,n)=  (0.0515845235573-0j)
s=  1 force(s,n)=  (0.0288546145426-0j)
actual force: n=  68 MOL[i].f[n]=  0.00506641731148
all forces: n= 

s=  0 force(s,n)=  (0.00506641731148-0j)
s=  1 force(s,n)=  (0.0621451101732-0j)
actual force: n=  69 MOL[i].f[n]=  -0.042729041356
all forces: n= 

s=  0 force(s,n)=  (-0.042729041356-0j)
s=  1 force(s,n)=  (-0.0431310288175-0j)
actual force: n=  70 MOL[i].f[n]=  0.00556687005979
all forces: n= 

s=  0 force(s,n)=  (0.00556687005979-0j)
s=  1 force(s,n)=  (0.00505604317469-0j)
actual force: n=  71 MOL[i].f[n]=  0.00417314887462
all forces: n= 

s=  0 force(s,n)=  (0.00417314887462-0j)
s=  1 force(s,n)=  (0.00376126308214-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0116167845834
all forces: n= 

s=  0 force(s,n)=  (-0.0116167845834-0j)
s=  1 force(s,n)=  (-0.0114820030108-0j)
actual force: n=  73 MOL[i].f[n]=  0.00361604543834
all forces: n= 

s=  0 force(s,n)=  (0.00361604543834-0j)
s=  1 force(s,n)=  (0.00362458041105-0j)
actual force: n=  74 MOL[i].f[n]=  0.00453583103836
all forces: n= 

s=  0 force(s,n)=  (0.00453583103836-0j)
s=  1 force(s,n)=  (0.0049560590578-0j)
actual force: n=  75 MOL[i].f[n]=  0.0308569953723
all forces: n= 

s=  0 force(s,n)=  (0.0308569953723-0j)
s=  1 force(s,n)=  (0.0298327223808-0j)
actual force: n=  76 MOL[i].f[n]=  0.00400476482743
all forces: n= 

s=  0 force(s,n)=  (0.00400476482743-0j)
s=  1 force(s,n)=  (0.00513634559513-0j)
actual force: n=  77 MOL[i].f[n]=  -0.054722814437
all forces: n= 

s=  0 force(s,n)=  (-0.054722814437-0j)
s=  1 force(s,n)=  (-0.0538146956019-0j)
half  4.24137349573 -13.1277139646 -0.0270302870392 -113.556751938
end  4.24137349573 -13.398016835 -0.0270302870392 0.207367517121
Hopping probability matrix = 

     0.93172506    0.068274940
    0.011342043     0.98865796
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.24137349573 -13.398016835 -0.0270302870392
n= 0 D(0,1,n)=  0.00263379645548
n= 1 D(0,1,n)=  -2.84053806941
n= 2 D(0,1,n)=  -3.04530502338
n= 3 D(0,1,n)=  -1.53014312352
n= 4 D(0,1,n)=  2.51636892639
n= 5 D(0,1,n)=  0.885360232216
n= 6 D(0,1,n)=  -0.307687830862
n= 7 D(0,1,n)=  1.8798388386
n= 8 D(0,1,n)=  1.38226302898
n= 9 D(0,1,n)=  -0.346460625494
n= 10 D(0,1,n)=  -3.93361962332
n= 11 D(0,1,n)=  -3.29243925649
n= 12 D(0,1,n)=  0.321504633156
n= 13 D(0,1,n)=  -0.697245355958
n= 14 D(0,1,n)=  3.32806559933
n= 15 D(0,1,n)=  1.23861623076
n= 16 D(0,1,n)=  2.22415565934
n= 17 D(0,1,n)=  -1.64531787008
n= 18 D(0,1,n)=  1.53671388183
n= 19 D(0,1,n)=  1.48302007385
n= 20 D(0,1,n)=  -0.152015997217
n= 21 D(0,1,n)=  0.370068767549
n= 22 D(0,1,n)=  -0.793563251839
n= 23 D(0,1,n)=  0.760054633628
n= 24 D(0,1,n)=  0.468884730222
n= 25 D(0,1,n)=  0.118724476446
n= 26 D(0,1,n)=  -0.366361056409
n= 27 D(0,1,n)=  -0.033046909222
n= 28 D(0,1,n)=  -0.0757571381525
n= 29 D(0,1,n)=  0.525141924413
n= 30 D(0,1,n)=  -0.490065247439
n= 31 D(0,1,n)=  -0.294702193031
n= 32 D(0,1,n)=  -0.265007419806
n= 33 D(0,1,n)=  1.81024514989
n= 34 D(0,1,n)=  0.984702819979
n= 35 D(0,1,n)=  1.2664001684
n= 36 D(0,1,n)=  -1.00264940234
n= 37 D(0,1,n)=  -0.270226007126
n= 38 D(0,1,n)=  -0.166121977922
n= 39 D(0,1,n)=  -2.76834067626
n= 40 D(0,1,n)=  -1.75341422435
n= 41 D(0,1,n)=  0.00712001768494
n= 42 D(0,1,n)=  -0.498213818981
n= 43 D(0,1,n)=  1.24167261108
n= 44 D(0,1,n)=  0.278397488955
n= 45 D(0,1,n)=  0.413142476023
n= 46 D(0,1,n)=  -0.174704509398
n= 47 D(0,1,n)=  -1.34646761439
n= 48 D(0,1,n)=  -2.20318972462
n= 49 D(0,1,n)=  0.178920581819
n= 50 D(0,1,n)=  -0.870693864359
n= 51 D(0,1,n)=  0.506531451846
n= 52 D(0,1,n)=  -0.354687464826
n= 53 D(0,1,n)=  -0.209396951896
n= 54 D(0,1,n)=  -0.951872094055
n= 55 D(0,1,n)=  0.177505391546
n= 56 D(0,1,n)=  4.69075047405
n= 57 D(0,1,n)=  2.22102047834
n= 58 D(0,1,n)=  -1.26292373969
n= 59 D(0,1,n)=  -0.69708142198
n= 60 D(0,1,n)=  -0.994583542392
n= 61 D(0,1,n)=  -0.320444203282
n= 62 D(0,1,n)=  0.883382086255
n= 63 D(0,1,n)=  0.871539052853
n= 64 D(0,1,n)=  0.181679284927
n= 65 D(0,1,n)=  0.231900070271
n= 66 D(0,1,n)=  0.243280307326
n= 67 D(0,1,n)=  1.68600138514
n= 68 D(0,1,n)=  -2.49422212864
n= 69 D(0,1,n)=  1.13913532419
n= 70 D(0,1,n)=  0.18031100122
n= 71 D(0,1,n)=  0.298369610828
n= 72 D(0,1,n)=  -0.0378146933695
n= 73 D(0,1,n)=  -0.0475557250606
n= 74 D(0,1,n)=  0.0203021658873
n= 75 D(0,1,n)=  0.0207514081102
n= 76 D(0,1,n)=  -0.0335195448853
n= 77 D(0,1,n)=  -0.00707691831885
v=  [-0.00039134730072125189, 0.00033749149524301455, 0.00015540312957562196, -0.00062428537849148645, -0.00047225067072362412, 0.00016232138881173316, 0.00014921213922293827, 0.00024694674321127909, -0.0013325151894751127, 0.00010512568505653774, -9.2729388715430625e-05, 0.00011731115734504186, 0.00042159859442235582, -0.00052966661149158104, -0.00022260904667615884, -0.00046458749007797302, -0.00056707253183851556, -0.00022465934975191617, 0.00054289784132703015, 0.0014399353870964823, -0.00039907316406873972, -0.0010967127808472021, -0.0026553479811522139, 0.00062549429829649166, 0.0050617370654055275, 0.00055093054284113937, -0.00015428875045179677, -0.0008000067912477659, -0.00038481406272964416, 0.00065484329958881199, -0.001570813697903754, 0.0021937093051313571, 0.0021007220003808696, 0.0006610679142077774, 0.00028897609947562379, 0.0003263106471984518, 0.00092231705883417676, -0.001181791204498995, 0.0026329494573823545, 0.00089137986003066049, 0.00023269493109679483, 0.00057507886643795071, -0.001683481558376579, 0.0035724502376587855, -0.0028446589679366804, -0.00075299848980052994, -0.00032864173849456071, 0.00016438113010825366, 0.00032544091641908236, 0.00051348514055052407, 0.00025853908219540729, -0.001027072105400285, -0.00086176371400198957, 1.8462607367533631e-05, -0.00053129540944854971, 0.00069435589470768664, 0.00024160577655218509, 0.0012754384662110778, -0.00075133695044876225, -0.0017426447725998829, -5.6262572781470018e-05, 0.00045036284746893351, -7.4082721690666632e-05, 0.0013845110394296162, 0.0014800449745266272, -0.0014662657539273455, 0.00055217874278741302, -0.00036397988523994971, -0.00018003090774874178, -0.00068482400249730781, 0.00033991829066115761, -0.00057429497961416132, 0.00055154132924663387, -0.00052717090997198392, -0.0011215944566613212, 0.0018631782092535438, 0.00027405801709948788, 0.00067650388523055147]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999872
Pold_max = 1.9999769
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9999769
den_err = 1.9997990
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999924
Pold_max = 1.9999872
den_err = 1.9999705
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999999
Pold_max = 1.9999997
den_err = 1.9999967
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999922
Pold_max = 1.9999924
den_err = 1.9999969
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999922
Pold_max = 1.9999922
den_err = 1.9999957
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999796
Pold_max = 1.9999999
den_err = 0.39999915
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999301
Pold_max = 1.6004684
den_err = 0.31999392
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9327583
Pold_max = 1.5360340
den_err = 0.25598525
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6220391
Pold_max = 1.4510579
den_err = 0.19066410
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6084776
Pold_max = 1.3930232
den_err = 0.13025120
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5980723
Pold_max = 1.3371977
den_err = 0.10668796
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5907104
Pold_max = 1.3297436
den_err = 0.086659245
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5857699
Pold_max = 1.3834093
den_err = 0.070086237
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5825961
Pold_max = 1.4248695
den_err = 0.056542355
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5806580
Pold_max = 1.4570496
den_err = 0.045546508
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5795646
Pold_max = 1.4821589
den_err = 0.036652885
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5790402
Pold_max = 1.5018587
den_err = 0.029475999
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5788939
Pold_max = 1.5173999
den_err = 0.023692867
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5789949
Pold_max = 1.5297280
den_err = 0.019037265
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5792535
Pold_max = 1.5395611
den_err = 0.015291780
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5796084
Pold_max = 1.5474479
den_err = 0.012279837
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5800179
Pold_max = 1.5538090
den_err = 0.0099657741
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5804536
Pold_max = 1.5589689
den_err = 0.0082557685
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5808964
Pold_max = 1.5631787
den_err = 0.0068607102
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5813335
Pold_max = 1.5666337
den_err = 0.0057203790
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5817568
Pold_max = 1.5694862
den_err = 0.0047862596
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5821612
Pold_max = 1.5718557
den_err = 0.0040192641
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5825436
Pold_max = 1.5738359
den_err = 0.0033878894
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5829027
Pold_max = 1.5755010
den_err = 0.0028667322
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5832379
Pold_max = 1.5769095
den_err = 0.0024352936
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5835495
Pold_max = 1.5781081
den_err = 0.0020770186
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5838381
Pold_max = 1.5791341
den_err = 0.0017785245
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5841049
Pold_max = 1.5800172
den_err = 0.0015289810
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5843508
Pold_max = 1.5807814
den_err = 0.0013196135
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5845773
Pold_max = 1.5814461
den_err = 0.0011433024
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5847854
Pold_max = 1.5820270
den_err = 0.00099426322
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5849766
Pold_max = 1.5825371
den_err = 0.00086778806
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5851521
Pold_max = 1.5829867
den_err = 0.00076003864
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5853130
Pold_max = 1.5833847
den_err = 0.00066787952
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5854604
Pold_max = 1.5837382
den_err = 0.00058874403
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5855956
Pold_max = 1.5840532
den_err = 0.00052052632
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5857193
Pold_max = 1.5843346
den_err = 0.00046149436
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5858327
Pold_max = 1.5845868
den_err = 0.00041021985
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5859364
Pold_max = 1.5848133
den_err = 0.00036552166
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5860314
Pold_max = 1.5850172
den_err = 0.00032642015
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5861184
Pold_max = 1.5852010
den_err = 0.00029210021
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5861980
Pold_max = 1.5853671
den_err = 0.00026188144
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5862709
Pold_max = 1.5855174
den_err = 0.00023519387
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5863376
Pold_max = 1.5856535
den_err = 0.00021155838
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5863987
Pold_max = 1.5857770
den_err = 0.00019057072
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5864546
Pold_max = 1.5858891
den_err = 0.00017188849
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5865058
Pold_max = 1.5859910
den_err = 0.00015522065
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5865527
Pold_max = 1.5860837
den_err = 0.00014031876
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5865956
Pold_max = 1.5861681
den_err = 0.00012697000
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5866350
Pold_max = 1.5862451
den_err = 0.00011499134
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5866710
Pold_max = 1.5863152
den_err = 0.00010422475
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5867040
Pold_max = 1.5863791
den_err = 9.4533306e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5867342
Pold_max = 1.5864375
den_err = 8.5797938e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5867620
Pold_max = 1.5864908
den_err = 7.7914720e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5867874
Pold_max = 1.5865395
den_err = 7.0792656e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5868106
Pold_max = 1.5865840
den_err = 6.4351810e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5868320
Pold_max = 1.5866247
den_err = 5.8521744e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5868516
Pold_max = 1.5866619
den_err = 5.3240217e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5868695
Pold_max = 1.5866959
den_err = 4.8452076e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5868860
Pold_max = 1.5867270
den_err = 4.4108329e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5869011
Pold_max = 1.5867555
den_err = 4.0165353e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5869150
Pold_max = 1.5867816
den_err = 3.6584220e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5869277
Pold_max = 1.5868055
den_err = 3.3330124e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5869394
Pold_max = 1.5868274
den_err = 3.0432654e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5869501
Pold_max = 1.5868475
den_err = 2.7813167e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5869600
Pold_max = 1.5868659
den_err = 2.5417866e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5869690
Pold_max = 1.5868827
den_err = 2.3227905e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5869773
Pold_max = 1.5868982
den_err = 2.1225943e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5869849
Pold_max = 1.5869123
den_err = 1.9396041e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5869919
Pold_max = 1.5869253
den_err = 1.7723564e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5869984
Pold_max = 1.5869372
den_err = 1.6195083e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5870043
Pold_max = 1.5869482
den_err = 1.4798286e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5870097
Pold_max = 1.5869582
den_err = 1.3521891e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5870147
Pold_max = 1.5869674
den_err = 1.2355565e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5870193
Pold_max = 1.5869759
den_err = 1.1289850e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5870235
Pold_max = 1.5869836
den_err = 1.0316088e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5870274
Pold_max = 1.5869908
den_err = 9.4263614e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8020000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.36289
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3220000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -508.63447
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 3.3390000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.207
actual force: n=  0 MOL[i].f[n]=  0.00842831358425
all forces: n= 

s=  0 force(s,n)=  (0.00842831358425-0j)
s=  1 force(s,n)=  (0.00624149282468-0j)
actual force: n=  1 MOL[i].f[n]=  -0.000680747046286
all forces: n= 

s=  0 force(s,n)=  (-0.000680747046286-0j)
s=  1 force(s,n)=  (-0.00176817899703-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0525992469811
all forces: n= 

s=  0 force(s,n)=  (-0.0525992469811-0j)
s=  1 force(s,n)=  (-0.0487601371645-0j)
actual force: n=  3 MOL[i].f[n]=  0.00283883668881
all forces: n= 

s=  0 force(s,n)=  (0.00283883668881-0j)
s=  1 force(s,n)=  (0.00199197315559-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0785563409109
all forces: n= 

s=  0 force(s,n)=  (-0.0785563409109-0j)
s=  1 force(s,n)=  (-0.0727696885122-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0363116043104
all forces: n= 

s=  0 force(s,n)=  (-0.0363116043104-0j)
s=  1 force(s,n)=  (-0.0362723798709-0j)
actual force: n=  6 MOL[i].f[n]=  0.03850595878
all forces: n= 

s=  0 force(s,n)=  (0.03850595878-0j)
s=  1 force(s,n)=  (0.0167966407361-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0532266247568
all forces: n= 

s=  0 force(s,n)=  (-0.0532266247568-0j)
s=  1 force(s,n)=  (-0.0639592056639-0j)
actual force: n=  8 MOL[i].f[n]=  -0.113093607081
all forces: n= 

s=  0 force(s,n)=  (-0.113093607081-0j)
s=  1 force(s,n)=  (-0.107325246637-0j)
actual force: n=  9 MOL[i].f[n]=  0.0600000965146
all forces: n= 

s=  0 force(s,n)=  (0.0600000965146-0j)
s=  1 force(s,n)=  (0.0632459945389-0j)
actual force: n=  10 MOL[i].f[n]=  -0.00961983799681
all forces: n= 

s=  0 force(s,n)=  (-0.00961983799681-0j)
s=  1 force(s,n)=  (-0.0109997576252-0j)
actual force: n=  11 MOL[i].f[n]=  0.0166852209202
all forces: n= 

s=  0 force(s,n)=  (0.0166852209202-0j)
s=  1 force(s,n)=  (0.0117160467124-0j)
actual force: n=  12 MOL[i].f[n]=  0.0160274661293
all forces: n= 

s=  0 force(s,n)=  (0.0160274661293-0j)
s=  1 force(s,n)=  (0.0128303753931-0j)
actual force: n=  13 MOL[i].f[n]=  0.102403279829
all forces: n= 

s=  0 force(s,n)=  (0.102403279829-0j)
s=  1 force(s,n)=  (0.100076616989-0j)
actual force: n=  14 MOL[i].f[n]=  0.0915217937735
all forces: n= 

s=  0 force(s,n)=  (0.0915217937735-0j)
s=  1 force(s,n)=  (0.0935052091927-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0655397323812
all forces: n= 

s=  0 force(s,n)=  (-0.0655397323812-0j)
s=  1 force(s,n)=  (-0.0633913565565-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0814964712243
all forces: n= 

s=  0 force(s,n)=  (-0.0814964712243-0j)
s=  1 force(s,n)=  (-0.0811122264055-0j)
actual force: n=  17 MOL[i].f[n]=  0.00320679752556
all forces: n= 

s=  0 force(s,n)=  (0.00320679752556-0j)
s=  1 force(s,n)=  (0.000988983288512-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0177271374131
all forces: n= 

s=  0 force(s,n)=  (-0.0177271374131-0j)
s=  1 force(s,n)=  (-0.0182566883665-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0273595770601
all forces: n= 

s=  0 force(s,n)=  (-0.0273595770601-0j)
s=  1 force(s,n)=  (-0.027233317753-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0147052169729
all forces: n= 

s=  0 force(s,n)=  (-0.0147052169729-0j)
s=  1 force(s,n)=  (-0.0140464474007-0j)
actual force: n=  21 MOL[i].f[n]=  0.00429182174762
all forces: n= 

s=  0 force(s,n)=  (0.00429182174762-0j)
s=  1 force(s,n)=  (0.00407375237652-0j)
actual force: n=  22 MOL[i].f[n]=  0.10678538813
all forces: n= 

s=  0 force(s,n)=  (0.10678538813-0j)
s=  1 force(s,n)=  (0.106196525339-0j)
actual force: n=  23 MOL[i].f[n]=  0.074955804006
all forces: n= 

s=  0 force(s,n)=  (0.074955804006-0j)
s=  1 force(s,n)=  (0.0752949732664-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0109035143336
all forces: n= 

s=  0 force(s,n)=  (-0.0109035143336-0j)
s=  1 force(s,n)=  (-0.0111419793266-0j)
actual force: n=  25 MOL[i].f[n]=  0.0236351735159
all forces: n= 

s=  0 force(s,n)=  (0.0236351735159-0j)
s=  1 force(s,n)=  (0.0246496570403-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0319786283776
all forces: n= 

s=  0 force(s,n)=  (-0.0319786283776-0j)
s=  1 force(s,n)=  (-0.0314939955535-0j)
actual force: n=  27 MOL[i].f[n]=  0.0146327319875
all forces: n= 

s=  0 force(s,n)=  (0.0146327319875-0j)
s=  1 force(s,n)=  (0.0146682845128-0j)
actual force: n=  28 MOL[i].f[n]=  0.00749910063316
all forces: n= 

s=  0 force(s,n)=  (0.00749910063316-0j)
s=  1 force(s,n)=  (0.00742813681175-0j)
actual force: n=  29 MOL[i].f[n]=  -0.00447012673056
all forces: n= 

s=  0 force(s,n)=  (-0.00447012673056-0j)
s=  1 force(s,n)=  (-0.00446154697356-0j)
actual force: n=  30 MOL[i].f[n]=  0.0100597478014
all forces: n= 

s=  0 force(s,n)=  (0.0100597478014-0j)
s=  1 force(s,n)=  (0.00970727205699-0j)
actual force: n=  31 MOL[i].f[n]=  0.0132875888333
all forces: n= 

s=  0 force(s,n)=  (0.0132875888333-0j)
s=  1 force(s,n)=  (0.0135411859875-0j)
actual force: n=  32 MOL[i].f[n]=  0.00535087473376
all forces: n= 

s=  0 force(s,n)=  (0.00535087473376-0j)
s=  1 force(s,n)=  (0.00515691311044-0j)
actual force: n=  33 MOL[i].f[n]=  -0.0142280162266
all forces: n= 

s=  0 force(s,n)=  (-0.0142280162266-0j)
s=  1 force(s,n)=  (0.0773792840447-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0679101012955
all forces: n= 

s=  0 force(s,n)=  (-0.0679101012955-0j)
s=  1 force(s,n)=  (-0.0688659999504-0j)
actual force: n=  35 MOL[i].f[n]=  0.109404835526
all forces: n= 

s=  0 force(s,n)=  (0.109404835526-0j)
s=  1 force(s,n)=  (0.182451006457-0j)
actual force: n=  36 MOL[i].f[n]=  -0.00867925920369
all forces: n= 

s=  0 force(s,n)=  (-0.00867925920369-0j)
s=  1 force(s,n)=  (-0.0229246539061-0j)
actual force: n=  37 MOL[i].f[n]=  0.046761604811
all forces: n= 

s=  0 force(s,n)=  (0.046761604811-0j)
s=  1 force(s,n)=  (0.0421184069309-0j)
actual force: n=  38 MOL[i].f[n]=  -0.00125629163671
all forces: n= 

s=  0 force(s,n)=  (-0.00125629163671-0j)
s=  1 force(s,n)=  (0.00151221643911-0j)
actual force: n=  39 MOL[i].f[n]=  -0.197396607783
all forces: n= 

s=  0 force(s,n)=  (-0.197396607783-0j)
s=  1 force(s,n)=  (-0.287694836442-0j)
actual force: n=  40 MOL[i].f[n]=  0.125091049345
all forces: n= 

s=  0 force(s,n)=  (0.125091049345-0j)
s=  1 force(s,n)=  (0.135093686448-0j)
actual force: n=  41 MOL[i].f[n]=  0.02828123292
all forces: n= 

s=  0 force(s,n)=  (0.02828123292-0j)
s=  1 force(s,n)=  (-0.0313722987275-0j)
actual force: n=  42 MOL[i].f[n]=  0.0699662454952
all forces: n= 

s=  0 force(s,n)=  (0.0699662454952-0j)
s=  1 force(s,n)=  (0.0803399419398-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0622483281877
all forces: n= 

s=  0 force(s,n)=  (-0.0622483281877-0j)
s=  1 force(s,n)=  (-0.0691844862129-0j)
actual force: n=  44 MOL[i].f[n]=  0.00254976432798
all forces: n= 

s=  0 force(s,n)=  (0.00254976432798-0j)
s=  1 force(s,n)=  (0.00354943572882-0j)
actual force: n=  45 MOL[i].f[n]=  0.0788432904367
all forces: n= 

s=  0 force(s,n)=  (0.0788432904367-0j)
s=  1 force(s,n)=  (0.100692878965-0j)
actual force: n=  46 MOL[i].f[n]=  -0.144723385709
all forces: n= 

s=  0 force(s,n)=  (-0.144723385709-0j)
s=  1 force(s,n)=  (-0.0897479016295-0j)
actual force: n=  47 MOL[i].f[n]=  0.073884931075
all forces: n= 

s=  0 force(s,n)=  (0.073884931075-0j)
s=  1 force(s,n)=  (-0.00572942989693-0j)
actual force: n=  48 MOL[i].f[n]=  0.0184602704559
all forces: n= 

s=  0 force(s,n)=  (0.0184602704559-0j)
s=  1 force(s,n)=  (-0.0140876081353-0j)
actual force: n=  49 MOL[i].f[n]=  0.0489032141075
all forces: n= 

s=  0 force(s,n)=  (0.0489032141075-0j)
s=  1 force(s,n)=  (0.0291851380907-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0637108879522
all forces: n= 

s=  0 force(s,n)=  (-0.0637108879522-0j)
s=  1 force(s,n)=  (-0.0562816886723-0j)
actual force: n=  51 MOL[i].f[n]=  -0.133712179156
all forces: n= 

s=  0 force(s,n)=  (-0.133712179156-0j)
s=  1 force(s,n)=  (-0.0960307412622-0j)
actual force: n=  52 MOL[i].f[n]=  0.0778825182169
all forces: n= 

s=  0 force(s,n)=  (0.0778825182169-0j)
s=  1 force(s,n)=  (0.0594765024267-0j)
actual force: n=  53 MOL[i].f[n]=  -0.160569923946
all forces: n= 

s=  0 force(s,n)=  (-0.160569923946-0j)
s=  1 force(s,n)=  (-0.0950073030542-0j)
actual force: n=  54 MOL[i].f[n]=  0.0692602532901
all forces: n= 

s=  0 force(s,n)=  (0.0692602532901-0j)
s=  1 force(s,n)=  (0.05407809091-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0644836325865
all forces: n= 

s=  0 force(s,n)=  (-0.0644836325865-0j)
s=  1 force(s,n)=  (-0.0341961530353-0j)
actual force: n=  56 MOL[i].f[n]=  0.0535468737778
all forces: n= 

s=  0 force(s,n)=  (0.0535468737778-0j)
s=  1 force(s,n)=  (-0.0275662375712-0j)
actual force: n=  57 MOL[i].f[n]=  0.0538456089377
all forces: n= 

s=  0 force(s,n)=  (0.0538456089377-0j)
s=  1 force(s,n)=  (0.0552159881592-0j)
actual force: n=  58 MOL[i].f[n]=  0.000906557824916
all forces: n= 

s=  0 force(s,n)=  (0.000906557824916-0j)
s=  1 force(s,n)=  (-0.00162380962235-0j)
actual force: n=  59 MOL[i].f[n]=  0.125294340053
all forces: n= 

s=  0 force(s,n)=  (0.125294340053-0j)
s=  1 force(s,n)=  (0.1233356907-0j)
actual force: n=  60 MOL[i].f[n]=  0.0347693150852
all forces: n= 

s=  0 force(s,n)=  (0.0347693150852-0j)
s=  1 force(s,n)=  (0.0261417791514-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0458990669828
all forces: n= 

s=  0 force(s,n)=  (-0.0458990669828-0j)
s=  1 force(s,n)=  (-0.0449122579487-0j)
actual force: n=  62 MOL[i].f[n]=  -0.073341639817
all forces: n= 

s=  0 force(s,n)=  (-0.073341639817-0j)
s=  1 force(s,n)=  (-0.0719367950047-0j)
actual force: n=  63 MOL[i].f[n]=  0.0156631073674
all forces: n= 

s=  0 force(s,n)=  (0.0156631073674-0j)
s=  1 force(s,n)=  (0.0145257843713-0j)
actual force: n=  64 MOL[i].f[n]=  0.0132931360057
all forces: n= 

s=  0 force(s,n)=  (0.0132931360057-0j)
s=  1 force(s,n)=  (0.00663102022949-0j)
actual force: n=  65 MOL[i].f[n]=  0.00152118177011
all forces: n= 

s=  0 force(s,n)=  (0.00152118177011-0j)
s=  1 force(s,n)=  (0.00121800517682-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0282049523553
all forces: n= 

s=  0 force(s,n)=  (-0.0282049523553-0j)
s=  1 force(s,n)=  (-0.00370437112941-0j)
actual force: n=  67 MOL[i].f[n]=  0.0581839966533
all forces: n= 

s=  0 force(s,n)=  (0.0581839966533-0j)
s=  1 force(s,n)=  (0.0303550429807-0j)
actual force: n=  68 MOL[i].f[n]=  -0.00225286285895
all forces: n= 

s=  0 force(s,n)=  (-0.00225286285895-0j)
s=  1 force(s,n)=  (0.0623665525564-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0354022802166
all forces: n= 

s=  0 force(s,n)=  (-0.0354022802166-0j)
s=  1 force(s,n)=  (-0.0358790516842-0j)
actual force: n=  70 MOL[i].f[n]=  0.00570446257784
all forces: n= 

s=  0 force(s,n)=  (0.00570446257784-0j)
s=  1 force(s,n)=  (0.0041277080601-0j)
actual force: n=  71 MOL[i].f[n]=  0.00767302730693
all forces: n= 

s=  0 force(s,n)=  (0.00767302730693-0j)
s=  1 force(s,n)=  (0.00708616828892-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0102582387028
all forces: n= 

s=  0 force(s,n)=  (-0.0102582387028-0j)
s=  1 force(s,n)=  (-0.0100734864916-0j)
actual force: n=  73 MOL[i].f[n]=  0.00297348118574
all forces: n= 

s=  0 force(s,n)=  (0.00297348118574-0j)
s=  1 force(s,n)=  (0.00302926968733-0j)
actual force: n=  74 MOL[i].f[n]=  0.0139442989214
all forces: n= 

s=  0 force(s,n)=  (0.0139442989214-0j)
s=  1 force(s,n)=  (0.0144445209618-0j)
actual force: n=  75 MOL[i].f[n]=  0.0264588534703
all forces: n= 

s=  0 force(s,n)=  (0.0264588534703-0j)
s=  1 force(s,n)=  (0.0252552401648-0j)
actual force: n=  76 MOL[i].f[n]=  0.00289356208735
all forces: n= 

s=  0 force(s,n)=  (0.00289356208735-0j)
s=  1 force(s,n)=  (0.00446408633395-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0535309399726
all forces: n= 

s=  0 force(s,n)=  (-0.0535309399726-0j)
s=  1 force(s,n)=  (-0.0523722153526-0j)
half  4.22888778816 -13.6683197054 0.00283883668881 -113.551237437
end  4.22888778816 -13.6399313385 0.00283883668881 0.2014200942
Hopping probability matrix = 

     -1.7305382      2.7305382
     0.11240143     0.88759857
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.22888778816 -13.3871503608 0.00283883668881
n= 0 D(0,1,n)=  -2.08245065937
n= 1 D(0,1,n)=  -0.0609683820434
n= 2 D(0,1,n)=  2.2453433529
n= 3 D(0,1,n)=  0.103575230781
n= 4 D(0,1,n)=  -1.13788332849
n= 5 D(0,1,n)=  0.609482378937
n= 6 D(0,1,n)=  0.0990491244996
n= 7 D(0,1,n)=  1.3984625805
n= 8 D(0,1,n)=  2.10840088752
n= 9 D(0,1,n)=  -0.240143828599
n= 10 D(0,1,n)=  0.0173548130694
n= 11 D(0,1,n)=  -0.898655022276
n= 12 D(0,1,n)=  1.69337992439
n= 13 D(0,1,n)=  -0.598222020147
n= 14 D(0,1,n)=  0.0455099057114
n= 15 D(0,1,n)=  1.608045552
n= 16 D(0,1,n)=  -0.40953875538
n= 17 D(0,1,n)=  -1.82540083554
n= 18 D(0,1,n)=  0.570234211884
n= 19 D(0,1,n)=  0.249105498535
n= 20 D(0,1,n)=  -0.676843050862
n= 21 D(0,1,n)=  -0.0466621900854
n= 22 D(0,1,n)=  1.63729640458
n= 23 D(0,1,n)=  -0.886915678106
n= 24 D(0,1,n)=  -0.423902939113
n= 25 D(0,1,n)=  -0.186194472616
n= 26 D(0,1,n)=  0.288769822638
n= 27 D(0,1,n)=  -0.236829869222
n= 28 D(0,1,n)=  -0.25209078661
n= 29 D(0,1,n)=  0.428610687887
n= 30 D(0,1,n)=  -0.62595304491
n= 31 D(0,1,n)=  0.148232300785
n= 32 D(0,1,n)=  -0.00752991396902
n= 33 D(0,1,n)=  -1.08268203237
n= 34 D(0,1,n)=  -0.508938183638
n= 35 D(0,1,n)=  -0.402023004263
n= 36 D(0,1,n)=  -0.633359625104
n= 37 D(0,1,n)=  0.248869648009
n= 38 D(0,1,n)=  -0.649259559348
n= 39 D(0,1,n)=  1.67548971478
n= 40 D(0,1,n)=  -0.133754360348
n= 41 D(0,1,n)=  -3.09104197879
n= 42 D(0,1,n)=  0.394824130867
n= 43 D(0,1,n)=  -1.69303029674
n= 44 D(0,1,n)=  0.349194493208
n= 45 D(0,1,n)=  -1.98265973955
n= 46 D(0,1,n)=  1.21620300111
n= 47 D(0,1,n)=  1.87001040624
n= 48 D(0,1,n)=  0.403218280429
n= 49 D(0,1,n)=  -0.52841962786
n= 50 D(0,1,n)=  1.19742014736
n= 51 D(0,1,n)=  0.0674325562882
n= 52 D(0,1,n)=  -0.470507973342
n= 53 D(0,1,n)=  -0.35859344322
n= 54 D(0,1,n)=  0.687943786347
n= 55 D(0,1,n)=  0.692114916402
n= 56 D(0,1,n)=  -0.416889309104
n= 57 D(0,1,n)=  -1.70570164112
n= 58 D(0,1,n)=  0.36017094586
n= 59 D(0,1,n)=  -1.69560857965
n= 60 D(0,1,n)=  0.16636960844
n= 61 D(0,1,n)=  0.29130209154
n= 62 D(0,1,n)=  -0.515812512831
n= 63 D(0,1,n)=  0.767169371077
n= 64 D(0,1,n)=  -0.104878422893
n= 65 D(0,1,n)=  0.0329896883301
n= 66 D(0,1,n)=  -0.0300681831805
n= 67 D(0,1,n)=  -0.120786008351
n= 68 D(0,1,n)=  2.27580709639
n= 69 D(0,1,n)=  0.718400460133
n= 70 D(0,1,n)=  0.18779076643
n= 71 D(0,1,n)=  -0.172693262737
n= 72 D(0,1,n)=  0.121092506908
n= 73 D(0,1,n)=  -0.20987443448
n= 74 D(0,1,n)=  0.186643318236
n= 75 D(0,1,n)=  0.0141892938041
n= 76 D(0,1,n)=  -0.0318159138792
n= 77 D(0,1,n)=  -0.0409160346511
v=  [-0.00061577820317190854, 0.00033007352559880521, 0.00035764244826621508, -0.00061014667254640235, -0.00067084957012749529, 0.00019709031007030333, 0.00019542744854178222, 0.00035421148963658757, -0.0012008010543529282, 0.00013316570447424389, -9.9582363447007255e-05, 3.2380004980799435e-05, 0.00062499974406361779, -0.0005028070618801441, -0.0001339329416247399, -0.00034520836111636674, -0.00068716888357100525, -0.00042520674579088171, 0.0011073672180170184, 0.0014730063666743029, -0.0014581771178550113, -0.0011119764567210102, 0.00068180497794571436, 0.00026332111492204075, 0.0043799900450572733, 0.00056088261751920045, -0.00011881113145387346, -0.00095530482427891002, -0.00063803289105202911, 0.0011755004630393919, -0.0022927532813284135, 0.0025352394786762578, 0.0021489647827950529, 0.0005464341068457324, 0.00018713420200298215, 0.00037358101771184669, -1.3435818750085341e-05, -0.00034221971094228909, 0.0017568764986792306, 0.00089690970240562204, 0.00031789511127886151, 0.00030177265709675262, -0.00039745772852416606, 0.00064605583015841595, -0.0023530767439155702, -0.00090198321343124097, -0.00032527366413750628, 0.00044032272600106779, 0.0003872505528149157, 0.00049925441011932411, 0.00033381656290015738, -0.0011416985406783962, -0.00084306710141216043, -0.00016818673901739401, -0.00039134286944075689, 0.0007126013090061529, 0.00024404916853986488, -0.00040409712208484881, -0.00026306133723215321, -0.0026310499619852747, -5.9564161284394791e-06, 0.0004409063985209134, -0.00019857611059141168, 0.0025740202880701933, 0.0014854337511972186, -0.0014058880676247421, 0.00052306245408287983, -0.00032429406217585044, 7.159450053128331e-05, -0.00011594349602225758, 0.00065145034936973489, -0.00072015850398106103, 0.00060072443811501211, -0.00077357628057398429, -0.00072189538599880655, 0.0021700318635216186, 0.00026329419960233907, 3.9468262523139135e-05]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999871
Pold_max = 1.9999653
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9999653
den_err = 1.9998663
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999922
Pold_max = 1.9999871
den_err = 1.9999699
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999999
Pold_max = 1.9999997
den_err = 1.9999966
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999920
Pold_max = 1.9999922
den_err = 1.9999968
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999920
Pold_max = 1.9999920
den_err = 1.9999956
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999793
Pold_max = 1.9999999
den_err = 0.39999913
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999297
Pold_max = 1.6004837
den_err = 0.31999377
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9222225
Pold_max = 1.5494026
den_err = 0.25598509
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6213239
Pold_max = 1.4630526
den_err = 0.18859241
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6079770
Pold_max = 1.4050527
den_err = 0.12996744
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5977914
Pold_max = 1.3485452
den_err = 0.10648959
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5906098
Pold_max = 1.3304782
den_err = 0.086514120
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5858027
Pold_max = 1.3839408
den_err = 0.069977184
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5827219
Pold_max = 1.4252746
den_err = 0.056458791
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5808453
Pold_max = 1.4573802
den_err = 0.045481459
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5797903
Pold_max = 1.4824486
den_err = 0.036601568
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5792880
Pold_max = 1.5021279
den_err = 0.029435038
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5791526
Pold_max = 1.5176604
den_err = 0.023659829
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5792569
Pold_max = 1.5299859
den_err = 0.019010367
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5795138
Pold_max = 1.5398192
den_err = 0.015269695
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5798640
Pold_max = 1.5477068
den_err = 0.012261566
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5802669
Pold_max = 1.5540682
den_err = 0.010107328
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5806950
Pold_max = 1.5592273
den_err = 0.0083780945
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5811299
Pold_max = 1.5634353
den_err = 0.0069665116
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5815591
Pold_max = 1.5668872
den_err = 0.0058119884
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5819748
Pold_max = 1.5697357
den_err = 0.0048656821
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5823720
Pold_max = 1.5721004
den_err = 0.0040882185
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5827477
Pold_max = 1.5740753
den_err = 0.0034478462
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5831006
Pold_max = 1.5757346
den_err = 0.0029189479
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5834301
Pold_max = 1.5771372
den_err = 0.0024808411
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5837366
Pold_max = 1.5783299
den_err = 0.0021168138
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5840207
Pold_max = 1.5793500
den_err = 0.0018133498
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5842833
Pold_max = 1.5802273
den_err = 0.0015595051
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5845256
Pold_max = 1.5809860
den_err = 0.0013464084
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5847487
Pold_max = 1.5816454
den_err = 0.0011668582
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5849540
Pold_max = 1.5822215
den_err = 0.0010150003
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5851426
Pold_max = 1.5827269
den_err = 0.00088606771
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5853158
Pold_max = 1.5831723
den_err = 0.00077617198
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5854747
Pold_max = 1.5835664
den_err = 0.00068213490
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5856204
Pold_max = 1.5839163
den_err = 0.00060135341
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5857539
Pold_max = 1.5842279
den_err = 0.00053169059
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5858763
Pold_max = 1.5845064
den_err = 0.00047138788
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5859885
Pold_max = 1.5847559
den_err = 0.00041899428
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5860912
Pold_max = 1.5849800
den_err = 0.00037330917
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5861853
Pold_max = 1.5851817
den_err = 0.00033333612
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5862715
Pold_max = 1.5853636
den_err = 0.00029824562
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5863504
Pold_max = 1.5855279
den_err = 0.00026734477
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5864227
Pold_max = 1.5856766
den_err = 0.00024005284
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5864889
Pold_max = 1.5858114
den_err = 0.00021588133
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5865495
Pold_max = 1.5859337
den_err = 0.00019441785
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5866051
Pold_max = 1.5860447
den_err = 0.00017531293
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5866560
Pold_max = 1.5861457
den_err = 0.00015826932
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5867026
Pold_max = 1.5862376
den_err = 0.00014303317
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5867453
Pold_max = 1.5863212
den_err = 0.00012938693
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5867844
Pold_max = 1.5863975
den_err = 0.00011714338
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5868203
Pold_max = 1.5864671
den_err = 0.00010614084
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5868532
Pold_max = 1.5865305
den_err = 9.6239148e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5868833
Pold_max = 1.5865885
den_err = 8.7316378e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5869110
Pold_max = 1.5866414
den_err = 7.9266089e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5869363
Pold_max = 1.5866898
den_err = 7.1995054e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5869596
Pold_max = 1.5867341
den_err = 6.5421360e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5869809
Pold_max = 1.5867745
den_err = 5.9472817e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5870004
Pold_max = 1.5868115
den_err = 5.4085626e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5870184
Pold_max = 1.5868454
den_err = 4.9203252e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5870348
Pold_max = 1.5868764
den_err = 4.4775471e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5870500
Pold_max = 1.5869048
den_err = 4.0903391e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5870638
Pold_max = 1.5869308
den_err = 3.7377673e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5870766
Pold_max = 1.5869546
den_err = 3.4152798e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5870883
Pold_max = 1.5869765
den_err = 3.1203829e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5870990
Pold_max = 1.5869965
den_err = 2.8507733e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5871089
Pold_max = 1.5870148
den_err = 2.6043269e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5871179
Pold_max = 1.5870317
den_err = 2.3790879e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5871262
Pold_max = 1.5870471
den_err = 2.1732578e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5871339
Pold_max = 1.5870613
den_err = 1.9851843e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5871409
Pold_max = 1.5870743
den_err = 1.8133510e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5871474
Pold_max = 1.5870862
den_err = 1.6563672e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5871533
Pold_max = 1.5870971
den_err = 1.5129585e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5871588
Pold_max = 1.5871072
den_err = 1.3819574e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5871638
Pold_max = 1.5871164
den_err = 1.2622952e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5871684
Pold_max = 1.5871249
den_err = 1.1529938e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5871727
Pold_max = 1.5871327
den_err = 1.0531587e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5871766
Pold_max = 1.5871398
den_err = 9.6197149e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.9890000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.9000000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.57916
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3540000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -508.85693
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.4630000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.706
actual force: n=  0 MOL[i].f[n]=  0.0245534656446
all forces: n= 

s=  0 force(s,n)=  (0.0245534656446-0j)
s=  1 force(s,n)=  (0.0227385559185-0j)
actual force: n=  1 MOL[i].f[n]=  -0.00198724616254
all forces: n= 

s=  0 force(s,n)=  (-0.00198724616254-0j)
s=  1 force(s,n)=  (-0.00342427792088-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0683487585035
all forces: n= 

s=  0 force(s,n)=  (-0.0683487585035-0j)
s=  1 force(s,n)=  (-0.0650576487448-0j)
actual force: n=  3 MOL[i].f[n]=  0.0274505656819
all forces: n= 

s=  0 force(s,n)=  (0.0274505656819-0j)
s=  1 force(s,n)=  (0.0246607915648-0j)
actual force: n=  4 MOL[i].f[n]=  -0.0308278576752
all forces: n= 

s=  0 force(s,n)=  (-0.0308278576752-0j)
s=  1 force(s,n)=  (-0.0262489775483-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0319620598681
all forces: n= 

s=  0 force(s,n)=  (-0.0319620598681-0j)
s=  1 force(s,n)=  (-0.0306434613209-0j)
actual force: n=  6 MOL[i].f[n]=  -0.00232739050086
all forces: n= 

s=  0 force(s,n)=  (-0.00232739050086-0j)
s=  1 force(s,n)=  (-0.0231356249236-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0719736050125
all forces: n= 

s=  0 force(s,n)=  (-0.0719736050125-0j)
s=  1 force(s,n)=  (-0.0823466202412-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0803286979242
all forces: n= 

s=  0 force(s,n)=  (-0.0803286979242-0j)
s=  1 force(s,n)=  (-0.0760763075448-0j)
actual force: n=  9 MOL[i].f[n]=  0.0785951528297
all forces: n= 

s=  0 force(s,n)=  (0.0785951528297-0j)
s=  1 force(s,n)=  (0.0814898266804-0j)
actual force: n=  10 MOL[i].f[n]=  0.00941588042627
all forces: n= 

s=  0 force(s,n)=  (0.00941588042627-0j)
s=  1 force(s,n)=  (0.00831630494083-0j)
actual force: n=  11 MOL[i].f[n]=  -0.00204797681044
all forces: n= 

s=  0 force(s,n)=  (-0.00204797681044-0j)
s=  1 force(s,n)=  (-0.00642679665078-0j)
actual force: n=  12 MOL[i].f[n]=  0.00434009901472
all forces: n= 

s=  0 force(s,n)=  (0.00434009901472-0j)
s=  1 force(s,n)=  (0.00236128524851-0j)
actual force: n=  13 MOL[i].f[n]=  0.102560509632
all forces: n= 

s=  0 force(s,n)=  (0.102560509632-0j)
s=  1 force(s,n)=  (0.100910624805-0j)
actual force: n=  14 MOL[i].f[n]=  0.0994024627885
all forces: n= 

s=  0 force(s,n)=  (0.0994024627885-0j)
s=  1 force(s,n)=  (0.101026471589-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0888467707284
all forces: n= 

s=  0 force(s,n)=  (-0.0888467707284-0j)
s=  1 force(s,n)=  (-0.0875179372176-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0471801218751
all forces: n= 

s=  0 force(s,n)=  (-0.0471801218751-0j)
s=  1 force(s,n)=  (-0.0474194329831-0j)
actual force: n=  17 MOL[i].f[n]=  0.0600047938874
all forces: n= 

s=  0 force(s,n)=  (0.0600047938874-0j)
s=  1 force(s,n)=  (0.0582873051889-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0374607943401
all forces: n= 

s=  0 force(s,n)=  (-0.0374607943401-0j)
s=  1 force(s,n)=  (-0.0380289090413-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0443633908987
all forces: n= 

s=  0 force(s,n)=  (-0.0443633908987-0j)
s=  1 force(s,n)=  (-0.0442195840257-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0134247743934
all forces: n= 

s=  0 force(s,n)=  (-0.0134247743934-0j)
s=  1 force(s,n)=  (-0.0127512069709-0j)
actual force: n=  21 MOL[i].f[n]=  0.00659873736122
all forces: n= 

s=  0 force(s,n)=  (0.00659873736122-0j)
s=  1 force(s,n)=  (0.00628752272454-0j)
actual force: n=  22 MOL[i].f[n]=  0.0892383059485
all forces: n= 

s=  0 force(s,n)=  (0.0892383059485-0j)
s=  1 force(s,n)=  (0.0886735214236-0j)
actual force: n=  23 MOL[i].f[n]=  0.0620152591091
all forces: n= 

s=  0 force(s,n)=  (0.0620152591091-0j)
s=  1 force(s,n)=  (0.062271047445-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0279644161163
all forces: n= 

s=  0 force(s,n)=  (-0.0279644161163-0j)
s=  1 force(s,n)=  (-0.0281477438637-0j)
actual force: n=  25 MOL[i].f[n]=  -0.00265760199374
all forces: n= 

s=  0 force(s,n)=  (-0.00265760199374-0j)
s=  1 force(s,n)=  (-0.00170785307752-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0190486854949
all forces: n= 

s=  0 force(s,n)=  (-0.0190486854949-0j)
s=  1 force(s,n)=  (-0.0185275942506-0j)
actual force: n=  27 MOL[i].f[n]=  0.0155167633276
all forces: n= 

s=  0 force(s,n)=  (0.0155167633276-0j)
s=  1 force(s,n)=  (0.0154917762916-0j)
actual force: n=  28 MOL[i].f[n]=  0.00210067563159
all forces: n= 

s=  0 force(s,n)=  (0.00210067563159-0j)
s=  1 force(s,n)=  (0.00209640604297-0j)
actual force: n=  29 MOL[i].f[n]=  -0.00972011933564
all forces: n= 

s=  0 force(s,n)=  (-0.00972011933564-0j)
s=  1 force(s,n)=  (-0.00976816788068-0j)
actual force: n=  30 MOL[i].f[n]=  0.0464678936755
all forces: n= 

s=  0 force(s,n)=  (0.0464678936755-0j)
s=  1 force(s,n)=  (0.0460464961043-0j)
actual force: n=  31 MOL[i].f[n]=  0.00270466184573
all forces: n= 

s=  0 force(s,n)=  (0.00270466184573-0j)
s=  1 force(s,n)=  (0.00302070333578-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0401590949297
all forces: n= 

s=  0 force(s,n)=  (-0.0401590949297-0j)
s=  1 force(s,n)=  (-0.040400003891-0j)
actual force: n=  33 MOL[i].f[n]=  -0.00195719455919
all forces: n= 

s=  0 force(s,n)=  (-0.00195719455919-0j)
s=  1 force(s,n)=  (0.0938011347098-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0725620444067
all forces: n= 

s=  0 force(s,n)=  (-0.0725620444067-0j)
s=  1 force(s,n)=  (-0.0724507985808-0j)
actual force: n=  35 MOL[i].f[n]=  0.0944335387923
all forces: n= 

s=  0 force(s,n)=  (0.0944335387923-0j)
s=  1 force(s,n)=  (0.171953042848-0j)
actual force: n=  36 MOL[i].f[n]=  -0.00945034333666
all forces: n= 

s=  0 force(s,n)=  (-0.00945034333666-0j)
s=  1 force(s,n)=  (-0.024560125967-0j)
actual force: n=  37 MOL[i].f[n]=  0.0495706034287
all forces: n= 

s=  0 force(s,n)=  (0.0495706034287-0j)
s=  1 force(s,n)=  (0.0446640924277-0j)
actual force: n=  38 MOL[i].f[n]=  -0.00279141709942
all forces: n= 

s=  0 force(s,n)=  (-0.00279141709942-0j)
s=  1 force(s,n)=  (0.000142220840006-0j)
actual force: n=  39 MOL[i].f[n]=  -0.230130438946
all forces: n= 

s=  0 force(s,n)=  (-0.230130438946-0j)
s=  1 force(s,n)=  (-0.322922836661-0j)
actual force: n=  40 MOL[i].f[n]=  0.145287084778
all forces: n= 

s=  0 force(s,n)=  (0.145287084778-0j)
s=  1 force(s,n)=  (0.15399996109-0j)
actual force: n=  41 MOL[i].f[n]=  0.0376882480354
all forces: n= 

s=  0 force(s,n)=  (0.0376882480354-0j)
s=  1 force(s,n)=  (-0.0274104197626-0j)
actual force: n=  42 MOL[i].f[n]=  0.0903703432983
all forces: n= 

s=  0 force(s,n)=  (0.0903703432983-0j)
s=  1 force(s,n)=  (0.100383999661-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0826000357004
all forces: n= 

s=  0 force(s,n)=  (-0.0826000357004-0j)
s=  1 force(s,n)=  (-0.088376688037-0j)
actual force: n=  44 MOL[i].f[n]=  0.00345163384852
all forces: n= 

s=  0 force(s,n)=  (0.00345163384852-0j)
s=  1 force(s,n)=  (0.00468615790208-0j)
actual force: n=  45 MOL[i].f[n]=  0.110725071021
all forces: n= 

s=  0 force(s,n)=  (0.110725071021-0j)
s=  1 force(s,n)=  (0.126937615172-0j)
actual force: n=  46 MOL[i].f[n]=  -0.145632375342
all forces: n= 

s=  0 force(s,n)=  (-0.145632375342-0j)
s=  1 force(s,n)=  (-0.0921933216322-0j)
actual force: n=  47 MOL[i].f[n]=  0.0580285190744
all forces: n= 

s=  0 force(s,n)=  (0.0580285190744-0j)
s=  1 force(s,n)=  (-0.0205726323304-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0143991937095
all forces: n= 

s=  0 force(s,n)=  (-0.0143991937095-0j)
s=  1 force(s,n)=  (-0.0370515551085-0j)
actual force: n=  49 MOL[i].f[n]=  0.0469200789754
all forces: n= 

s=  0 force(s,n)=  (0.0469200789754-0j)
s=  1 force(s,n)=  (0.0267711430907-0j)
actual force: n=  50 MOL[i].f[n]=  -0.082606357359
all forces: n= 

s=  0 force(s,n)=  (-0.082606357359-0j)
s=  1 force(s,n)=  (-0.0773226172969-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0898256066265
all forces: n= 

s=  0 force(s,n)=  (-0.0898256066265-0j)
s=  1 force(s,n)=  (-0.0486364280965-0j)
actual force: n=  52 MOL[i].f[n]=  0.0703703346853
all forces: n= 

s=  0 force(s,n)=  (0.0703703346853-0j)
s=  1 force(s,n)=  (0.0500902752347-0j)
actual force: n=  53 MOL[i].f[n]=  -0.158676418769
all forces: n= 

s=  0 force(s,n)=  (-0.158676418769-0j)
s=  1 force(s,n)=  (-0.0979318360297-0j)
actual force: n=  54 MOL[i].f[n]=  0.0771564988412
all forces: n= 

s=  0 force(s,n)=  (0.0771564988412-0j)
s=  1 force(s,n)=  (0.056634212315-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0685117194206
all forces: n= 

s=  0 force(s,n)=  (-0.0685117194206-0j)
s=  1 force(s,n)=  (-0.0336035770679-0j)
actual force: n=  56 MOL[i].f[n]=  0.0506433460292
all forces: n= 

s=  0 force(s,n)=  (0.0506433460292-0j)
s=  1 force(s,n)=  (-0.0296184229412-0j)
actual force: n=  57 MOL[i].f[n]=  0.0603530326268
all forces: n= 

s=  0 force(s,n)=  (0.0603530326268-0j)
s=  1 force(s,n)=  (0.0620024863131-0j)
actual force: n=  58 MOL[i].f[n]=  0.0023142331267
all forces: n= 

s=  0 force(s,n)=  (0.0023142331267-0j)
s=  1 force(s,n)=  (3.82657819239e-05-0j)
actual force: n=  59 MOL[i].f[n]=  0.146510837231
all forces: n= 

s=  0 force(s,n)=  (0.146510837231-0j)
s=  1 force(s,n)=  (0.144279529158-0j)
actual force: n=  60 MOL[i].f[n]=  0.0419520579041
all forces: n= 

s=  0 force(s,n)=  (0.0419520579041-0j)
s=  1 force(s,n)=  (0.0268097125454-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0519852239153
all forces: n= 

s=  0 force(s,n)=  (-0.0519852239153-0j)
s=  1 force(s,n)=  (-0.049444531269-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0603619420382
all forces: n= 

s=  0 force(s,n)=  (-0.0603619420382-0j)
s=  1 force(s,n)=  (-0.0568915677862-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0143746759416
all forces: n= 

s=  0 force(s,n)=  (-0.0143746759416-0j)
s=  1 force(s,n)=  (-0.0151343692246-0j)
actual force: n=  64 MOL[i].f[n]=  0.023016605768
all forces: n= 

s=  0 force(s,n)=  (0.023016605768-0j)
s=  1 force(s,n)=  (0.0174548359249-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00279196085944
all forces: n= 

s=  0 force(s,n)=  (-0.00279196085944-0j)
s=  1 force(s,n)=  (-0.0031421038606-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0388759044597
all forces: n= 

s=  0 force(s,n)=  (-0.0388759044597-0j)
s=  1 force(s,n)=  (-0.0104937427194-0j)
actual force: n=  67 MOL[i].f[n]=  0.0650625271285
all forces: n= 

s=  0 force(s,n)=  (0.0650625271285-0j)
s=  1 force(s,n)=  (0.0340503340713-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0212400083669
all forces: n= 

s=  0 force(s,n)=  (-0.0212400083669-0j)
s=  1 force(s,n)=  (0.0474257425-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0334625047672
all forces: n= 

s=  0 force(s,n)=  (-0.0334625047672-0j)
s=  1 force(s,n)=  (-0.0339766245836-0j)
actual force: n=  70 MOL[i].f[n]=  0.00587028744961
all forces: n= 

s=  0 force(s,n)=  (0.00587028744961-0j)
s=  1 force(s,n)=  (0.00347009787996-0j)
actual force: n=  71 MOL[i].f[n]=  0.00962027006906
all forces: n= 

s=  0 force(s,n)=  (0.00962027006906-0j)
s=  1 force(s,n)=  (0.00891276436743-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0107500961224
all forces: n= 

s=  0 force(s,n)=  (-0.0107500961224-0j)
s=  1 force(s,n)=  (-0.0105348065795-0j)
actual force: n=  73 MOL[i].f[n]=  0.00432610348702
all forces: n= 

s=  0 force(s,n)=  (0.00432610348702-0j)
s=  1 force(s,n)=  (0.00439158886969-0j)
actual force: n=  74 MOL[i].f[n]=  0.0155878935733
all forces: n= 

s=  0 force(s,n)=  (0.0155878935733-0j)
s=  1 force(s,n)=  (0.0161471807758-0j)
actual force: n=  75 MOL[i].f[n]=  0.0157456489272
all forces: n= 

s=  0 force(s,n)=  (0.0157456489272-0j)
s=  1 force(s,n)=  (0.0144952887371-0j)
actual force: n=  76 MOL[i].f[n]=  0.00152333009119
all forces: n= 

s=  0 force(s,n)=  (0.00152333009119-0j)
s=  1 force(s,n)=  (0.00348750746457-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0438785306866
all forces: n= 

s=  0 force(s,n)=  (-0.0438785306866-0j)
s=  1 force(s,n)=  (-0.042590675352-0j)
half  4.21668485471 -13.3587619939 0.0274505656819 -113.538201076
end  4.21668485471 -13.0842563371 0.0274505656819 0.188781428027
Hopping probability matrix = 

    -0.42664082      1.4266408
     0.11021689     0.88978311
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.21668485471 -12.9764000389 0.0274505656819
n= 0 D(0,1,n)=  0.492918183064
n= 1 D(0,1,n)=  -1.26506975226
n= 2 D(0,1,n)=  -1.26943499487
n= 3 D(0,1,n)=  0.10009785018
n= 4 D(0,1,n)=  -2.00955912683
n= 5 D(0,1,n)=  0.0602614927076
n= 6 D(0,1,n)=  1.75135499873
n= 7 D(0,1,n)=  0.763198371718
n= 8 D(0,1,n)=  0.668332984716
n= 9 D(0,1,n)=  3.43772703515
n= 10 D(0,1,n)=  -1.06683343343
n= 11 D(0,1,n)=  -2.04772910742
n= 12 D(0,1,n)=  -1.73925155156
n= 13 D(0,1,n)=  -1.77073795322
n= 14 D(0,1,n)=  -0.731666677964
n= 15 D(0,1,n)=  -0.398632765945
n= 16 D(0,1,n)=  3.21508573302
n= 17 D(0,1,n)=  2.64663335398
n= 18 D(0,1,n)=  -1.1349853095
n= 19 D(0,1,n)=  -1.71620806302
n= 20 D(0,1,n)=  -1.5431642416
n= 21 D(0,1,n)=  -0.946529847326
n= 22 D(0,1,n)=  2.37521059432
n= 23 D(0,1,n)=  0.31903785493
n= 24 D(0,1,n)=  -0.493501357486
n= 25 D(0,1,n)=  -0.127439997581
n= 26 D(0,1,n)=  0.366544753963
n= 27 D(0,1,n)=  -0.161456028681
n= 28 D(0,1,n)=  0.806906775205
n= 29 D(0,1,n)=  0.577825068148
n= 30 D(0,1,n)=  0.833366029406
n= 31 D(0,1,n)=  -0.443294768209
n= 32 D(0,1,n)=  -0.0403203257348
n= 33 D(0,1,n)=  -3.17015202923
n= 34 D(0,1,n)=  1.94028498394
n= 35 D(0,1,n)=  0.900088312033
n= 36 D(0,1,n)=  0.455035919308
n= 37 D(0,1,n)=  -0.583850541439
n= 38 D(0,1,n)=  -0.579677586019
n= 39 D(0,1,n)=  1.21567884243
n= 40 D(0,1,n)=  1.18061246163
n= 41 D(0,1,n)=  -2.00385048386
n= 42 D(0,1,n)=  0.211870649485
n= 43 D(0,1,n)=  -2.01712307846
n= 44 D(0,1,n)=  0.146989332683
n= 45 D(0,1,n)=  -1.52965160589
n= 46 D(0,1,n)=  0.731470423414
n= 47 D(0,1,n)=  3.94644748285
n= 48 D(0,1,n)=  -2.01392832693
n= 49 D(0,1,n)=  0.160654324773
n= 50 D(0,1,n)=  -1.73487248357
n= 51 D(0,1,n)=  1.53143656433
n= 52 D(0,1,n)=  -0.809654842846
n= 53 D(0,1,n)=  0.492398342849
n= 54 D(0,1,n)=  0.926614820447
n= 55 D(0,1,n)=  -1.79022888413
n= 56 D(0,1,n)=  0.868903911684
n= 57 D(0,1,n)=  1.34340437527
n= 58 D(0,1,n)=  -0.0273522145385
n= 59 D(0,1,n)=  2.91196104958
n= 60 D(0,1,n)=  -1.13911166949
n= 61 D(0,1,n)=  -1.42051501787
n= 62 D(0,1,n)=  -1.15518903675
n= 63 D(0,1,n)=  -0.197933226573
n= 64 D(0,1,n)=  0.750404204041
n= 65 D(0,1,n)=  -0.17486187831
n= 66 D(0,1,n)=  0.188542160796
n= 67 D(0,1,n)=  2.75606028445
n= 68 D(0,1,n)=  -1.84549769168
n= 69 D(0,1,n)=  0.473974709416
n= 70 D(0,1,n)=  0.317369067142
n= 71 D(0,1,n)=  -0.745538949544
n= 72 D(0,1,n)=  -0.0910116416762
n= 73 D(0,1,n)=  0.0821614778101
n= 74 D(0,1,n)=  0.0447597380285
n= 75 D(0,1,n)=  0.0541232222935
n= 76 D(0,1,n)=  -0.0315510276315
n= 77 D(0,1,n)=  -0.0783802208456
v=  [-0.00056909067294658644, 0.00026599905876638266, 0.00023273337738211194, -0.00058014497120465326, -0.00079790860838873431, 0.00017085938569448857, 0.00027949263955505339, 0.00032602525015833369, -0.0012412881928617662, 0.00037414498626301508, -0.00014348432137486282, -7.0267746999232758e-05, 0.00054336877696351861, -0.00049626542974229152, -7.9139246329658456e-05, -0.00044598623881129338, -0.00057203960413352412, -0.00024014224157914394, 3.4006124857628427e-05, -1.6340754396349286e-05, -0.0025092760383692101, -0.0015952293868108354, 0.0030460822134076742, 0.0011254569286478946, 0.0037861878857789813, 0.00045721885554570932, -0.00011120169444058099, -0.00088108773781833195, -0.00014196650277250331, 0.0014085546387111181, -0.0012982301973777262, 0.0023047152151665024, 0.0016881851231848859, 0.00041111676356329619, 0.00021217793984239019, 0.00048553664858099225, 0.00015054672315520728, -0.00014503239061630993, 0.0013865470654181732, 0.00076794915216100914, 0.00048152333473018121, 0.00024672935537310584, 0.00071047811492097482, -0.0014359674593126162, -0.0022293054311875267, -0.00087611860809469239, -0.0004223070199525552, 0.00068755101860977161, 0.00027498370964044495, 0.00055002130822626497, 0.00017297744355163148, -0.001148384102826237, -0.00081863172335242722, -0.00028890123673522446, -0.00027525967979292483, 0.00056191301878561904, 0.00033307299431739867, 0.0010406722020344873, -0.00025391112672065068, 0.00067141302774294384, -2.3694398133785516e-05, 0.00032350979987734132, -0.00031056689911588322, 0.0023014755556013868, 0.0021760361451140199, -0.0015388243040740761, 0.00049682909236735103, -0.00012922409200706662, -3.8632127678083992e-05, -0.00020222844498628045, 0.00090146592796406958, -0.0010526532562981461, 0.00043033631604331247, -0.00067830379588561111, -0.00052597138150930372, 0.0023731641434931428, 0.00026137303866190784, -0.00048411744251289617]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999867
Pold_max = 1.9999766
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9999766
den_err = 1.9998181
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999919
Pold_max = 1.9999867
den_err = 1.9999687
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999999
Pold_max = 1.9999997
den_err = 1.9999966
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999917
Pold_max = 1.9999919
den_err = 1.9999967
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999956
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999917
Pold_max = 1.9999917
den_err = 1.9999956
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999787
Pold_max = 1.9999999
den_err = 0.39999912
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999281
Pold_max = 1.6004993
den_err = 0.31999351
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9136438
Pold_max = 1.5606001
den_err = 0.25598467
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6129527
Pold_max = 1.4729206
den_err = 0.18694433
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5986039
Pold_max = 1.4142992
den_err = 0.12975503
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5878323
Pold_max = 1.3568627
den_err = 0.10633707
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5802827
Pold_max = 1.3305576
den_err = 0.086399551
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5752262
Pold_max = 1.3800617
den_err = 0.069889024
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5719650
Pold_max = 1.4201059
den_err = 0.056389864
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5699512
Pold_max = 1.4511300
den_err = 0.045426933
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5687880
Pold_max = 1.4752970
den_err = 0.036558031
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5681983
Pold_max = 1.4942278
den_err = 0.029400009
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5679910
Pold_max = 1.5091399
den_err = 0.023631465
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5680354
Pold_max = 1.5209515
den_err = 0.018987278
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5682423
Pold_max = 1.5303594
den_err = 0.015250818
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5685503
Pold_max = 1.5378946
den_err = 0.012354080
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5689176
Pold_max = 1.5439642
den_err = 0.010215393
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5693157
Pold_max = 1.5488814
den_err = 0.0084716508
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5697252
Pold_max = 1.5528886
den_err = 0.0070474771
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5701330
Pold_max = 1.5561741
den_err = 0.0058820531
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5705307
Pold_max = 1.5588843
den_err = 0.0049263242
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5709127
Pold_max = 1.5611340
den_err = 0.0041407238
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5712757
Pold_max = 1.5630134
den_err = 0.0034933287
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5716180
Pold_max = 1.5645932
den_err = 0.0029583698
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5719387
Pold_max = 1.5659297
den_err = 0.0025150319
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5722380
Pold_max = 1.5670674
den_err = 0.0021464875
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5725162
Pold_max = 1.5680416
den_err = 0.0018391205
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5727740
Pold_max = 1.5688809
den_err = 0.0015819010
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5730126
Pold_max = 1.5696080
den_err = 0.0013658833
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5732328
Pold_max = 1.5702412
den_err = 0.0011838029
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5734358
Pold_max = 1.5707955
den_err = 0.0010297509
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5736228
Pold_max = 1.5712829
den_err = 0.00089891387
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5737949
Pold_max = 1.5717135
den_err = 0.00078736338
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5739532
Pold_max = 1.5720954
den_err = 0.00069188710
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5740986
Pold_max = 1.5724353
den_err = 0.00060985271
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5742322
Pold_max = 1.5727389
den_err = 0.00053909821
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5743549
Pold_max = 1.5730108
den_err = 0.00047784352
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5744676
Pold_max = 1.5732551
den_err = 0.00042461911
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5745710
Pold_max = 1.5734751
den_err = 0.00037820846
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5746660
Pold_max = 1.5736736
den_err = 0.00033760143
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5747531
Pold_max = 1.5738531
den_err = 0.00030195668
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5748331
Pold_max = 1.5740157
den_err = 0.00027057110
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5749065
Pold_max = 1.5741631
den_err = 0.00024285508
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5749739
Pold_max = 1.5742971
den_err = 0.00021831250
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5750357
Pold_max = 1.5744190
den_err = 0.00019652428
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5750925
Pold_max = 1.5745300
den_err = 0.00017713518
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5751446
Pold_max = 1.5746311
den_err = 0.00015984292
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5751924
Pold_max = 1.5747234
den_err = 0.00014438926
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5752363
Pold_max = 1.5748076
den_err = 0.00013055282
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5752767
Pold_max = 1.5748846
den_err = 0.00011814302
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5753137
Pold_max = 1.5749549
den_err = 0.00010699526
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5753478
Pold_max = 1.5750193
den_err = 9.6966820e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5753790
Pold_max = 1.5750782
den_err = 8.7933515e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5754078
Pold_max = 1.5751321
den_err = 7.9786934e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5754342
Pold_max = 1.5751815
den_err = 7.2432116e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5754584
Pold_max = 1.5752267
den_err = 6.5785624e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5754807
Pold_max = 1.5752682
den_err = 5.9773930e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5755012
Pold_max = 1.5753063
den_err = 5.4360108e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5755201
Pold_max = 1.5753412
den_err = 4.9671627e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5755374
Pold_max = 1.5753732
den_err = 4.5380694e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5755534
Pold_max = 1.5754026
den_err = 4.1455146e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5755681
Pold_max = 1.5754295
den_err = 3.7865081e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5755815
Pold_max = 1.5754543
den_err = 3.4582776e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5755940
Pold_max = 1.5754771
den_err = 3.1582590e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5756054
Pold_max = 1.5754980
den_err = 2.8840853e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5756159
Pold_max = 1.5755172
den_err = 2.6335751e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5756256
Pold_max = 1.5755348
den_err = 2.4047208e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5756345
Pold_max = 1.5755510
den_err = 2.1956773e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5756427
Pold_max = 1.5755659
den_err = 2.0047506e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5756503
Pold_max = 1.5755797
den_err = 1.8303863e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5756573
Pold_max = 1.5755923
den_err = 1.6711598e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5756637
Pold_max = 1.5756039
den_err = 1.5257660e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5756696
Pold_max = 1.5756146
den_err = 1.3930102e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5756751
Pold_max = 1.5756244
den_err = 1.2717988e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5756801
Pold_max = 1.5756334
den_err = 1.1611317e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5756847
Pold_max = 1.5756418
den_err = 1.0600942e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5756890
Pold_max = 1.5756494
den_err = 9.6785042e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.7700000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7290000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -508.82873
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.4320000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -509.11103
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3380000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.285
actual force: n=  0 MOL[i].f[n]=  0.0263167762747
all forces: n= 

s=  0 force(s,n)=  (0.0263167762747-0j)
s=  1 force(s,n)=  (0.0251056820644-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0127572686781
all forces: n= 

s=  0 force(s,n)=  (-0.0127572686781-0j)
s=  1 force(s,n)=  (-0.0137807735955-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0815064950195
all forces: n= 

s=  0 force(s,n)=  (-0.0815064950195-0j)
s=  1 force(s,n)=  (-0.0778535873036-0j)
actual force: n=  3 MOL[i].f[n]=  0.0481848563288
all forces: n= 

s=  0 force(s,n)=  (0.0481848563288-0j)
s=  1 force(s,n)=  (0.0439562352198-0j)
actual force: n=  4 MOL[i].f[n]=  0.051215265249
all forces: n= 

s=  0 force(s,n)=  (0.051215265249-0j)
s=  1 force(s,n)=  (0.0550752240644-0j)
actual force: n=  5 MOL[i].f[n]=  -0.00419873379942
all forces: n= 

s=  0 force(s,n)=  (-0.00419873379942-0j)
s=  1 force(s,n)=  (-0.00166340613153-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0474250357733
all forces: n= 

s=  0 force(s,n)=  (-0.0474250357733-0j)
s=  1 force(s,n)=  (-0.0676413488319-0j)
actual force: n=  7 MOL[i].f[n]=  -0.090789643767
all forces: n= 

s=  0 force(s,n)=  (-0.090789643767-0j)
s=  1 force(s,n)=  (-0.100775044594-0j)
actual force: n=  8 MOL[i].f[n]=  -0.0420240282778
all forces: n= 

s=  0 force(s,n)=  (-0.0420240282778-0j)
s=  1 force(s,n)=  (-0.0383585769611-0j)
actual force: n=  9 MOL[i].f[n]=  0.089946912797
all forces: n= 

s=  0 force(s,n)=  (0.089946912797-0j)
s=  1 force(s,n)=  (0.0919365482364-0j)
actual force: n=  10 MOL[i].f[n]=  0.0263716935743
all forces: n= 

s=  0 force(s,n)=  (0.0263716935743-0j)
s=  1 force(s,n)=  (0.0248197061017-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0156401091096
all forces: n= 

s=  0 force(s,n)=  (-0.0156401091096-0j)
s=  1 force(s,n)=  (-0.0203009772763-0j)
actual force: n=  12 MOL[i].f[n]=  -0.00317483388744
all forces: n= 

s=  0 force(s,n)=  (-0.00317483388744-0j)
s=  1 force(s,n)=  (-0.00423997068862-0j)
actual force: n=  13 MOL[i].f[n]=  0.107025741038
all forces: n= 

s=  0 force(s,n)=  (0.107025741038-0j)
s=  1 force(s,n)=  (0.105705690645-0j)
actual force: n=  14 MOL[i].f[n]=  0.107091322712
all forces: n= 

s=  0 force(s,n)=  (0.107091322712-0j)
s=  1 force(s,n)=  (0.108384938147-0j)
actual force: n=  15 MOL[i].f[n]=  -0.104591353112
all forces: n= 

s=  0 force(s,n)=  (-0.104591353112-0j)
s=  1 force(s,n)=  (-0.103741373255-0j)
actual force: n=  16 MOL[i].f[n]=  -0.0218122694015
all forces: n= 

s=  0 force(s,n)=  (-0.0218122694015-0j)
s=  1 force(s,n)=  (-0.0230811394097-0j)
actual force: n=  17 MOL[i].f[n]=  0.102253944794
all forces: n= 

s=  0 force(s,n)=  (0.102253944794-0j)
s=  1 force(s,n)=  (0.100151652662-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0408525829623
all forces: n= 

s=  0 force(s,n)=  (-0.0408525829623-0j)
s=  1 force(s,n)=  (-0.0414487593369-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0453107785294
all forces: n= 

s=  0 force(s,n)=  (-0.0453107785294-0j)
s=  1 force(s,n)=  (-0.0451029550504-0j)
actual force: n=  20 MOL[i].f[n]=  -0.0095937648672
all forces: n= 

s=  0 force(s,n)=  (-0.0095937648672-0j)
s=  1 force(s,n)=  (-0.00895732156152-0j)
actual force: n=  21 MOL[i].f[n]=  0.0141651670558
all forces: n= 

s=  0 force(s,n)=  (0.0141651670558-0j)
s=  1 force(s,n)=  (0.0136996991399-0j)
actual force: n=  22 MOL[i].f[n]=  0.0367628820146
all forces: n= 

s=  0 force(s,n)=  (0.0367628820146-0j)
s=  1 force(s,n)=  (0.0361940344193-0j)
actual force: n=  23 MOL[i].f[n]=  0.0239422192279
all forces: n= 

s=  0 force(s,n)=  (0.0239422192279-0j)
s=  1 force(s,n)=  (0.0241790545329-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0411192984091
all forces: n= 

s=  0 force(s,n)=  (-0.0411192984091-0j)
s=  1 force(s,n)=  (-0.0410891600656-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0258966827239
all forces: n= 

s=  0 force(s,n)=  (-0.0258966827239-0j)
s=  1 force(s,n)=  (-0.0251364250458-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00739039228473
all forces: n= 

s=  0 force(s,n)=  (-0.00739039228473-0j)
s=  1 force(s,n)=  (-0.00673697699806-0j)
actual force: n=  27 MOL[i].f[n]=  0.0150032680955
all forces: n= 

s=  0 force(s,n)=  (0.0150032680955-0j)
s=  1 force(s,n)=  (0.0149409335008-0j)
actual force: n=  28 MOL[i].f[n]=  -0.00966624391654
all forces: n= 

s=  0 force(s,n)=  (-0.00966624391654-0j)
s=  1 force(s,n)=  (-0.00965106285272-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0194483881391
all forces: n= 

s=  0 force(s,n)=  (-0.0194483881391-0j)
s=  1 force(s,n)=  (-0.0195554886856-0j)
actual force: n=  30 MOL[i].f[n]=  0.0739442158512
all forces: n= 

s=  0 force(s,n)=  (0.0739442158512-0j)
s=  1 force(s,n)=  (0.0734616233635-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00349178882942
all forces: n= 

s=  0 force(s,n)=  (-0.00349178882942-0j)
s=  1 force(s,n)=  (-0.00309433918292-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0747447533326
all forces: n= 

s=  0 force(s,n)=  (-0.0747447533326-0j)
s=  1 force(s,n)=  (-0.0750864588429-0j)
actual force: n=  33 MOL[i].f[n]=  0.0122204400639
all forces: n= 

s=  0 force(s,n)=  (0.0122204400639-0j)
s=  1 force(s,n)=  (0.11246992493-0j)
actual force: n=  34 MOL[i].f[n]=  -0.077209127841
all forces: n= 

s=  0 force(s,n)=  (-0.077209127841-0j)
s=  1 force(s,n)=  (-0.0760204915192-0j)
actual force: n=  35 MOL[i].f[n]=  0.0720300481281
all forces: n= 

s=  0 force(s,n)=  (0.0720300481281-0j)
s=  1 force(s,n)=  (0.153851412392-0j)
actual force: n=  36 MOL[i].f[n]=  -0.00992970162464
all forces: n= 

s=  0 force(s,n)=  (-0.00992970162464-0j)
s=  1 force(s,n)=  (-0.0257995367174-0j)
actual force: n=  37 MOL[i].f[n]=  0.0518513614
all forces: n= 

s=  0 force(s,n)=  (0.0518513614-0j)
s=  1 force(s,n)=  (0.0467349722763-0j)
actual force: n=  38 MOL[i].f[n]=  -0.00393258723414
all forces: n= 

s=  0 force(s,n)=  (-0.00393258723414-0j)
s=  1 force(s,n)=  (-0.000732025334449-0j)
actual force: n=  39 MOL[i].f[n]=  -0.215513144382
all forces: n= 

s=  0 force(s,n)=  (-0.215513144382-0j)
s=  1 force(s,n)=  (-0.312321263407-0j)
actual force: n=  40 MOL[i].f[n]=  0.128234846349
all forces: n= 

s=  0 force(s,n)=  (0.128234846349-0j)
s=  1 force(s,n)=  (0.135458995577-0j)
actual force: n=  41 MOL[i].f[n]=  0.0494894339448
all forces: n= 

s=  0 force(s,n)=  (0.0494894339448-0j)
s=  1 force(s,n)=  (-0.0210665175056-0j)
actual force: n=  42 MOL[i].f[n]=  0.0646945887959
all forces: n= 

s=  0 force(s,n)=  (0.0646945887959-0j)
s=  1 force(s,n)=  (0.0756026045429-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0656585964172
all forces: n= 

s=  0 force(s,n)=  (-0.0656585964172-0j)
s=  1 force(s,n)=  (-0.0709771533921-0j)
actual force: n=  44 MOL[i].f[n]=  0.00474150704587
all forces: n= 

s=  0 force(s,n)=  (0.00474150704587-0j)
s=  1 force(s,n)=  (0.00575758584653-0j)
actual force: n=  45 MOL[i].f[n]=  0.138598186346
all forces: n= 

s=  0 force(s,n)=  (0.138598186346-0j)
s=  1 force(s,n)=  (0.151708862212-0j)
actual force: n=  46 MOL[i].f[n]=  -0.145183131446
all forces: n= 

s=  0 force(s,n)=  (-0.145183131446-0j)
s=  1 force(s,n)=  (-0.0918802320751-0j)
actual force: n=  47 MOL[i].f[n]=  0.0376715425627
all forces: n= 

s=  0 force(s,n)=  (0.0376715425627-0j)
s=  1 force(s,n)=  (-0.0384954119379-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0353533775844
all forces: n= 

s=  0 force(s,n)=  (-0.0353533775844-0j)
s=  1 force(s,n)=  (-0.050979810016-0j)
actual force: n=  49 MOL[i].f[n]=  0.0441886989044
all forces: n= 

s=  0 force(s,n)=  (0.0441886989044-0j)
s=  1 force(s,n)=  (0.0244593210176-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0780547424668
all forces: n= 

s=  0 force(s,n)=  (-0.0780547424668-0j)
s=  1 force(s,n)=  (-0.0745154544466-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0494249591998
all forces: n= 

s=  0 force(s,n)=  (-0.0494249591998-0j)
s=  1 force(s,n)=  (-0.00763045994151-0j)
actual force: n=  52 MOL[i].f[n]=  0.0659339719509
all forces: n= 

s=  0 force(s,n)=  (0.0659339719509-0j)
s=  1 force(s,n)=  (0.0427671170797-0j)
actual force: n=  53 MOL[i].f[n]=  -0.154806670284
all forces: n= 

s=  0 force(s,n)=  (-0.154806670284-0j)
s=  1 force(s,n)=  (-0.0986041563638-0j)
actual force: n=  54 MOL[i].f[n]=  0.0782144556585
all forces: n= 

s=  0 force(s,n)=  (0.0782144556585-0j)
s=  1 force(s,n)=  (0.0543142720384-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0699992312492
all forces: n= 

s=  0 force(s,n)=  (-0.0699992312492-0j)
s=  1 force(s,n)=  (-0.033214248671-0j)
actual force: n=  56 MOL[i].f[n]=  0.0409840099374
all forces: n= 

s=  0 force(s,n)=  (0.0409840099374-0j)
s=  1 force(s,n)=  (-0.0372239881338-0j)
actual force: n=  57 MOL[i].f[n]=  0.0575059252551
all forces: n= 

s=  0 force(s,n)=  (0.0575059252551-0j)
s=  1 force(s,n)=  (0.0593743170121-0j)
actual force: n=  58 MOL[i].f[n]=  0.00413511717309
all forces: n= 

s=  0 force(s,n)=  (0.00413511717309-0j)
s=  1 force(s,n)=  (0.0020936149902-0j)
actual force: n=  59 MOL[i].f[n]=  0.142126023255
all forces: n= 

s=  0 force(s,n)=  (0.142126023255-0j)
s=  1 force(s,n)=  (0.139960193316-0j)
actual force: n=  60 MOL[i].f[n]=  0.0489744380825
all forces: n= 

s=  0 force(s,n)=  (0.0489744380825-0j)
s=  1 force(s,n)=  (0.030430354322-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0572558381483
all forces: n= 

s=  0 force(s,n)=  (-0.0572558381483-0j)
s=  1 force(s,n)=  (-0.0536531162854-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0441699693883
all forces: n= 

s=  0 force(s,n)=  (-0.0441699693883-0j)
s=  1 force(s,n)=  (-0.0394082057922-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0383628718829
all forces: n= 

s=  0 force(s,n)=  (-0.0383628718829-0j)
s=  1 force(s,n)=  (-0.0386157478195-0j)
actual force: n=  64 MOL[i].f[n]=  0.0277200136413
all forces: n= 

s=  0 force(s,n)=  (0.0277200136413-0j)
s=  1 force(s,n)=  (0.0242651592753-0j)
actual force: n=  65 MOL[i].f[n]=  -0.0048506606953
all forces: n= 

s=  0 force(s,n)=  (-0.0048506606953-0j)
s=  1 force(s,n)=  (-0.00516092062636-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0445447501888
all forces: n= 

s=  0 force(s,n)=  (-0.0445447501888-0j)
s=  1 force(s,n)=  (-0.0145490406321-0j)
actual force: n=  67 MOL[i].f[n]=  0.0693161366145
all forces: n= 

s=  0 force(s,n)=  (0.0693161366145-0j)
s=  1 force(s,n)=  (0.0370710386663-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0396502767682
all forces: n= 

s=  0 force(s,n)=  (-0.0396502767682-0j)
s=  1 force(s,n)=  (0.0306755109164-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0266422822813
all forces: n= 

s=  0 force(s,n)=  (-0.0266422822813-0j)
s=  1 force(s,n)=  (-0.0271661479406-0j)
actual force: n=  70 MOL[i].f[n]=  0.00566869842029
all forces: n= 

s=  0 force(s,n)=  (0.00566869842029-0j)
s=  1 force(s,n)=  (0.00302942094438-0j)
actual force: n=  71 MOL[i].f[n]=  0.0140492545059
all forces: n= 

s=  0 force(s,n)=  (0.0140492545059-0j)
s=  1 force(s,n)=  (0.0132700024656-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0118768982554
all forces: n= 

s=  0 force(s,n)=  (-0.0118768982554-0j)
s=  1 force(s,n)=  (-0.0116636599159-0j)
actual force: n=  73 MOL[i].f[n]=  0.00626928985701
all forces: n= 

s=  0 force(s,n)=  (0.00626928985701-0j)
s=  1 force(s,n)=  (0.00627889094204-0j)
actual force: n=  74 MOL[i].f[n]=  0.0142569942325
all forces: n= 

s=  0 force(s,n)=  (0.0142569942325-0j)
s=  1 force(s,n)=  (0.0148431007017-0j)
actual force: n=  75 MOL[i].f[n]=  0.001041858938
all forces: n= 

s=  0 force(s,n)=  (0.001041858938-0j)
s=  1 force(s,n)=  (-0.00011477801397-0j)
actual force: n=  76 MOL[i].f[n]=  0.000336884760818
all forces: n= 

s=  0 force(s,n)=  (0.000336884760818-0j)
s=  1 force(s,n)=  (0.00241379567366-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0286247286803
all forces: n= 

s=  0 force(s,n)=  (-0.0286247286803-0j)
s=  1 force(s,n)=  (-0.0273539770792-0j)
half  4.20508195528 -12.7018943821 0.0481848563288 -113.540714456
end  4.20508195528 -12.2200458188 0.0481848563288 0.191109651169
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.20508195528 -12.2200458188 0.0481848563288
n= 0 D(0,1,n)=  -0.96130440664
n= 1 D(0,1,n)=  -2.22706517171
n= 2 D(0,1,n)=  -0.245789796164
n= 3 D(0,1,n)=  0.543400476047
n= 4 D(0,1,n)=  -2.58269604877
n= 5 D(0,1,n)=  -0.150939275914
n= 6 D(0,1,n)=  0.442438211592
n= 7 D(0,1,n)=  2.29501354292
n= 8 D(0,1,n)=  2.49625674575
n= 9 D(0,1,n)=  3.31741925029
n= 10 D(0,1,n)=  -2.64245997357
n= 11 D(0,1,n)=  -0.0636496168436
n= 12 D(0,1,n)=  -3.72823717744
n= 13 D(0,1,n)=  -2.55771361074
n= 14 D(0,1,n)=  -3.68662218583
n= 15 D(0,1,n)=  5.42614724284
n= 16 D(0,1,n)=  5.47033518782
n= 17 D(0,1,n)=  1.01292401986
n= 18 D(0,1,n)=  -1.6493466832
n= 19 D(0,1,n)=  -2.6947917399
n= 20 D(0,1,n)=  -2.01309075533
n= 21 D(0,1,n)=  -0.368784668071
n= 22 D(0,1,n)=  3.64816966871
n= 23 D(0,1,n)=  0.441869007189
n= 24 D(0,1,n)=  -0.68476711383
n= 25 D(0,1,n)=  -0.141657739101
n= 26 D(0,1,n)=  0.540662362076
n= 27 D(0,1,n)=  -0.158074852729
n= 28 D(0,1,n)=  1.33658828544
n= 29 D(0,1,n)=  0.820318552812
n= 30 D(0,1,n)=  -0.992874447372
n= 31 D(0,1,n)=  0.815859667382
n= 32 D(0,1,n)=  1.84927990904
n= 33 D(0,1,n)=  -7.05693911754
n= 34 D(0,1,n)=  -4.36394587783
n= 35 D(0,1,n)=  1.09110371584
n= 36 D(0,1,n)=  1.45453934701
n= 37 D(0,1,n)=  2.1294767971
n= 38 D(0,1,n)=  -0.940947202062
n= 39 D(0,1,n)=  6.4328615638
n= 40 D(0,1,n)=  -0.525802013108
n= 41 D(0,1,n)=  0.809197752528
n= 42 D(0,1,n)=  -0.495141793053
n= 43 D(0,1,n)=  2.734972265
n= 44 D(0,1,n)=  0.185631652769
n= 45 D(0,1,n)=  -1.11502364701
n= 46 D(0,1,n)=  -0.956730878525
n= 47 D(0,1,n)=  -2.87624580689
n= 48 D(0,1,n)=  -2.69955471633
n= 49 D(0,1,n)=  0.11227471774
n= 50 D(0,1,n)=  -6.22575465169
n= 51 D(0,1,n)=  -3.11865771212
n= 52 D(0,1,n)=  1.08713427361
n= 53 D(0,1,n)=  0.51916514051
n= 54 D(0,1,n)=  1.53476121605
n= 55 D(0,1,n)=  -2.82615475771
n= 56 D(0,1,n)=  9.01118784899
n= 57 D(0,1,n)=  3.60530013314
n= 58 D(0,1,n)=  -0.271286728645
n= 59 D(0,1,n)=  2.36307664857
n= 60 D(0,1,n)=  1.80574134821
n= 61 D(0,1,n)=  -2.36434933
n= 62 D(0,1,n)=  0.348755265478
n= 63 D(0,1,n)=  1.06091321906
n= 64 D(0,1,n)=  -0.305334853397
n= 65 D(0,1,n)=  0.299429455985
n= 66 D(0,1,n)=  -3.42354009936
n= 67 D(0,1,n)=  4.57195715553
n= 68 D(0,1,n)=  -5.59059476596
n= 69 D(0,1,n)=  1.22168392585
n= 70 D(0,1,n)=  0.240693222326
n= 71 D(0,1,n)=  0.0802538135127
n= 72 D(0,1,n)=  -0.409194604385
n= 73 D(0,1,n)=  0.0617861955468
n= 74 D(0,1,n)=  -0.0791386934221
n= 75 D(0,1,n)=  0.0162351052064
n= 76 D(0,1,n)=  -0.0442722561495
n= 77 D(0,1,n)=  0.00366085918001
v=  [-0.00054505088021205076, 0.00025434557614833873, 0.0001582789979273349, -0.00053612917128314109, -0.00075112459698184442, 0.00016702393528704665, 0.00023617091889609082, 0.00024309091975950866, -0.0012796762126983084, 0.00045630950057048102, -0.000119394362902467, -8.4554640553985739e-05, 0.00054046863646667722, -0.00039849978379219669, 1.868630702817421e-05, -0.00054152812526338278, -0.00059196462952444445, -0.00014673552589804906, -0.00041067684476337797, -0.00050955146694460984, -0.002613704780486325, -0.0014410406404744723, 0.003446248527521613, 0.0013860695110979998, 0.0033386017015189307, 0.00017533181335748163, -0.00019164658554738387, -0.0007177762082419977, -0.00024718418396170856, 0.0011968576941139076, -0.00049334269439388909, 0.0022667068711803746, 0.00087458371868697024, 0.0004206891667849439, 0.00015169919274132622, 0.00054195856638052326, 4.2461288019616517e-05, 0.00041937298339635181, 0.0013437406026987342, 0.00059913536912122273, 0.00058197108046631626, 0.00028549496565024961, 0.0014146828378075113, -0.0021506654666050722, -0.0021776938247542281, -0.00074951223205667436, -0.00055492859761388047, 0.00072196313906644309, 0.00024268918159023063, 0.00059038670677588666, 0.0001016761636661195, -0.0011935327092768256, -0.00075840249909956098, -0.00043031370415526333, -0.00020381250544129807, 0.0004979702701282398, 0.00037051098041564353, 0.0016666278640498793, -0.00020890011270583456, 0.002218463850451729, 2.1042667246174423e-05, 0.00027120785880533623, -0.00035091518866697298, 0.0018838932497816882, 0.002477770260563293, -0.0015916240549392431, 0.0004561384488489094, -6.5905335181529775e-05, -7.4851778041889642e-05, -0.0004922313858833088, 0.00096317007161012501, -0.00089972622545651728, 0.00030105552146104508, -0.00061006217616721447, -0.00037078309050195686, 0.0023845048444447641, 0.00026504005075753638, -0.00079569943883059044]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999686
Pold_max = 1.9998184
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9998184
den_err = 1.9989225
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999919
Pold_max = 1.9999686
den_err = 1.9998728
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999999
Pold_max = 1.9999996
den_err = 1.9999969
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999913
Pold_max = 1.9999919
den_err = 1.9999971
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999955
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999913
Pold_max = 1.9999913
den_err = 1.9999955
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999780
Pold_max = 1.9999999
den_err = 0.39999911
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999258
Pold_max = 1.6005161
den_err = 0.31999318
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9085665
Pold_max = 1.5694543
den_err = 0.25598412
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6019790
Pold_max = 1.4807300
den_err = 0.18603605
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5858843
Pold_max = 1.4213522
den_err = 0.12963683
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5740309
Pold_max = 1.3631503
den_err = 0.10629529
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5657812
Pold_max = 1.3321539
den_err = 0.086388355
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5602498
Pold_max = 1.3743697
den_err = 0.069890589
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5566522
Pold_max = 1.4126520
den_err = 0.056396600
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5543914
Pold_max = 1.4421716
den_err = 0.045435458
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5530413
Pold_max = 1.4650677
den_err = 0.036566821
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5523067
Pold_max = 1.4829325
den_err = 0.029408403
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5519851
Pold_max = 1.4969542
den_err = 0.023639210
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5519381
Pold_max = 1.5080247
den_err = 0.018994317
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5520708
Pold_max = 1.5168168
den_err = 0.015257184
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5523182
Pold_max = 1.5238411
den_err = 0.012431309
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5526357
Pold_max = 1.5294870
den_err = 0.010283462
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5529926
Pold_max = 1.5340532
den_err = 0.0085314083
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5533679
Pold_max = 1.5377697
den_err = 0.0070997733
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5537473
Pold_max = 1.5408143
den_err = 0.0059277040
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5541214
Pold_max = 1.5433250
den_err = 0.0049660922
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5544838
Pold_max = 1.5454095
den_err = 0.0041753078
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5548306
Pold_max = 1.5471519
den_err = 0.0035233610
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5551594
Pold_max = 1.5486182
den_err = 0.0029844166
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5554692
Pold_max = 1.5498607
den_err = 0.0025375963
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5557595
Pold_max = 1.5509204
den_err = 0.0021660145
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5560305
Pold_max = 1.5518302
den_err = 0.0018560013
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5562827
Pold_max = 1.5526161
den_err = 0.0015964788
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5565167
Pold_max = 1.5532990
den_err = 0.0013784586
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5567336
Pold_max = 1.5538957
den_err = 0.0011946379
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5569342
Pold_max = 1.5544199
den_err = 0.0010390744
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5571195
Pold_max = 1.5548826
den_err = 0.00090692516
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5572906
Pold_max = 1.5552930
den_err = 0.00079423593
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5574484
Pold_max = 1.5556583
den_err = 0.00069777189
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5575939
Pold_max = 1.5559847
den_err = 0.00061488105
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5577279
Pold_max = 1.5562775
den_err = 0.00054338433
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5578514
Pold_max = 1.5565408
den_err = 0.00048148674
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5579651
Pold_max = 1.5567782
den_err = 0.00042770583
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5580698
Pold_max = 1.5569928
den_err = 0.00038081379
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5581662
Pold_max = 1.5571873
den_err = 0.00033979073
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5582549
Pold_max = 1.5573638
den_err = 0.00030378676
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5583365
Pold_max = 1.5575243
den_err = 0.00027209137
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5584117
Pold_max = 1.5576704
den_err = 0.00024410854
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5584809
Pold_max = 1.5578036
den_err = 0.00021933650
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5585446
Pold_max = 1.5579252
den_err = 0.00019735132
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5586033
Pold_max = 1.5580364
den_err = 0.00017779351
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5586573
Pold_max = 1.5581380
den_err = 0.00016035706
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5587070
Pold_max = 1.5582311
den_err = 0.00014478054
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5587528
Pold_max = 1.5583163
den_err = 0.00013083971
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5587950
Pold_max = 1.5583944
den_err = 0.00011834158
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5588338
Pold_max = 1.5584661
den_err = 0.00010711940
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5588696
Pold_max = 1.5585319
den_err = 9.7028567e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5589026
Pold_max = 1.5585923
den_err = 8.7943282e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5589330
Pold_max = 1.5586477
den_err = 7.9753712e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5589610
Pold_max = 1.5586987
den_err = 7.2363657e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5589869
Pold_max = 1.5587456
den_err = 6.5688600e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5590107
Pold_max = 1.5587887
den_err = 5.9893449e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5590326
Pold_max = 1.5588283
den_err = 5.4713785e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5590529
Pold_max = 1.5588648
den_err = 4.9973134e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5590716
Pold_max = 1.5588984
den_err = 4.5636269e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5590888
Pold_max = 1.5589293
den_err = 4.1670356e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5591047
Pold_max = 1.5589577
den_err = 3.8044892e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5591194
Pold_max = 1.5589840
den_err = 3.4731610e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5591330
Pold_max = 1.5590081
den_err = 3.1704382e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5591455
Pold_max = 1.5590304
den_err = 2.8939099e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5591570
Pold_max = 1.5590509
den_err = 2.6413554e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5591677
Pold_max = 1.5590698
den_err = 2.4107320e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5591776
Pold_max = 1.5590873
den_err = 2.2001630e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5591867
Pold_max = 1.5591033
den_err = 2.0079258e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5591951
Pold_max = 1.5591182
den_err = 1.8324411e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5592028
Pold_max = 1.5591319
den_err = 1.6722615e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5592100
Pold_max = 1.5591445
den_err = 1.5260618e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5592166
Pold_max = 1.5591562
den_err = 1.3926291e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5592228
Pold_max = 1.5591669
den_err = 1.2708541e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5592284
Pold_max = 1.5591769
den_err = 1.1597223e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5592337
Pold_max = 1.5591861
den_err = 1.0583063e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5592385
Pold_max = 1.5591945
den_err = 9.6575889e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.8640000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7120000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -509.06293
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.3230000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -509.34815
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.3230000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.222
actual force: n=  0 MOL[i].f[n]=  0.0226115883988
all forces: n= 

s=  0 force(s,n)=  (0.0226115883988-0j)
s=  1 force(s,n)=  (0.0235332567183-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0261513724254
all forces: n= 

s=  0 force(s,n)=  (-0.0261513724254-0j)
s=  1 force(s,n)=  (-0.0249448008856-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0921207767716
all forces: n= 

s=  0 force(s,n)=  (-0.0921207767716-0j)
s=  1 force(s,n)=  (-0.0867208518783-0j)
actual force: n=  3 MOL[i].f[n]=  0.068867177082
all forces: n= 

s=  0 force(s,n)=  (0.068867177082-0j)
s=  1 force(s,n)=  (0.0621431651294-0j)
actual force: n=  4 MOL[i].f[n]=  0.128565045777
all forces: n= 

s=  0 force(s,n)=  (0.128565045777-0j)
s=  1 force(s,n)=  (0.131042379019-0j)
actual force: n=  5 MOL[i].f[n]=  0.0193961264793
all forces: n= 

s=  0 force(s,n)=  (0.0193961264793-0j)
s=  1 force(s,n)=  (0.0241056113674-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0908177779346
all forces: n= 

s=  0 force(s,n)=  (-0.0908177779346-0j)
s=  1 force(s,n)=  (-0.109484563749-0j)
actual force: n=  7 MOL[i].f[n]=  -0.106828481988
all forces: n= 

s=  0 force(s,n)=  (-0.106828481988-0j)
s=  1 force(s,n)=  (-0.113979158428-0j)
actual force: n=  8 MOL[i].f[n]=  -0.00303134499916
all forces: n= 

s=  0 force(s,n)=  (-0.00303134499916-0j)
s=  1 force(s,n)=  (0.00207255859496-0j)
actual force: n=  9 MOL[i].f[n]=  0.0956923508237
all forces: n= 

s=  0 force(s,n)=  (0.0956923508237-0j)
s=  1 force(s,n)=  (0.0942144474345-0j)
actual force: n=  10 MOL[i].f[n]=  0.0378805106885
all forces: n= 

s=  0 force(s,n)=  (0.0378805106885-0j)
s=  1 force(s,n)=  (0.0340470885857-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0261846976764
all forces: n= 

s=  0 force(s,n)=  (-0.0261846976764-0j)
s=  1 force(s,n)=  (-0.032352996834-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0106316520824
all forces: n= 

s=  0 force(s,n)=  (-0.0106316520824-0j)
s=  1 force(s,n)=  (-0.00913809068627-0j)
actual force: n=  13 MOL[i].f[n]=  0.104892151374
all forces: n= 

s=  0 force(s,n)=  (0.104892151374-0j)
s=  1 force(s,n)=  (0.104347853602-0j)
actual force: n=  14 MOL[i].f[n]=  0.108763792505
all forces: n= 

s=  0 force(s,n)=  (0.108763792505-0j)
s=  1 force(s,n)=  (0.108877018036-0j)
actual force: n=  15 MOL[i].f[n]=  -0.105401525202
all forces: n= 

s=  0 force(s,n)=  (-0.105401525202-0j)
s=  1 force(s,n)=  (-0.105644118982-0j)
actual force: n=  16 MOL[i].f[n]=  -0.00035330360802
all forces: n= 

s=  0 force(s,n)=  (-0.00035330360802-0j)
s=  1 force(s,n)=  (-0.00516628998877-0j)
actual force: n=  17 MOL[i].f[n]=  0.125858317715
all forces: n= 

s=  0 force(s,n)=  (0.125858317715-0j)
s=  1 force(s,n)=  (0.121609288069-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0386911681062
all forces: n= 

s=  0 force(s,n)=  (-0.0386911681062-0j)
s=  1 force(s,n)=  (-0.0393383380561-0j)
actual force: n=  19 MOL[i].f[n]=  -0.041170026055
all forces: n= 

s=  0 force(s,n)=  (-0.041170026055-0j)
s=  1 force(s,n)=  (-0.0408008567103-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00571854113861
all forces: n= 

s=  0 force(s,n)=  (-0.00571854113861-0j)
s=  1 force(s,n)=  (-0.0051984545722-0j)
actual force: n=  21 MOL[i].f[n]=  0.0213417269079
all forces: n= 

s=  0 force(s,n)=  (0.0213417269079-0j)
s=  1 force(s,n)=  (0.0205897542577-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0132204052242
all forces: n= 

s=  0 force(s,n)=  (-0.0132204052242-0j)
s=  1 force(s,n)=  (-0.013621798727-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0101269264356
all forces: n= 

s=  0 force(s,n)=  (-0.0101269264356-0j)
s=  1 force(s,n)=  (-0.00983866168636-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0505430551263
all forces: n= 

s=  0 force(s,n)=  (-0.0505430551263-0j)
s=  1 force(s,n)=  (-0.0497411963917-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0443905621802
all forces: n= 

s=  0 force(s,n)=  (-0.0443905621802-0j)
s=  1 force(s,n)=  (-0.0442214192043-0j)
actual force: n=  26 MOL[i].f[n]=  0.00231727798195
all forces: n= 

s=  0 force(s,n)=  (0.00231727798195-0j)
s=  1 force(s,n)=  (0.00355700008319-0j)
actual force: n=  27 MOL[i].f[n]=  0.0146560643176
all forces: n= 

s=  0 force(s,n)=  (0.0146560643176-0j)
s=  1 force(s,n)=  (0.014497913574-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0176829710525
all forces: n= 

s=  0 force(s,n)=  (-0.0176829710525-0j)
s=  1 force(s,n)=  (-0.0176625031249-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0259450530887
all forces: n= 

s=  0 force(s,n)=  (-0.0259450530887-0j)
s=  1 force(s,n)=  (-0.0262114599964-0j)
actual force: n=  30 MOL[i].f[n]=  0.0874014201392
all forces: n= 

s=  0 force(s,n)=  (0.0874014201392-0j)
s=  1 force(s,n)=  (0.0867888667847-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00535757621713
all forces: n= 

s=  0 force(s,n)=  (-0.00535757621713-0j)
s=  1 force(s,n)=  (-0.00473871650934-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0918429027191
all forces: n= 

s=  0 force(s,n)=  (-0.0918429027191-0j)
s=  1 force(s,n)=  (-0.092505924023-0j)
actual force: n=  33 MOL[i].f[n]=  0.0218363989087
all forces: n= 

s=  0 force(s,n)=  (0.0218363989087-0j)
s=  1 force(s,n)=  (0.125976356849-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0704781804935
all forces: n= 

s=  0 force(s,n)=  (-0.0704781804935-0j)
s=  1 force(s,n)=  (-0.0680692740599-0j)
actual force: n=  35 MOL[i].f[n]=  0.0496541926945
all forces: n= 

s=  0 force(s,n)=  (0.0496541926945-0j)
s=  1 force(s,n)=  (0.134577405291-0j)
actual force: n=  36 MOL[i].f[n]=  -0.00726577142558
all forces: n= 

s=  0 force(s,n)=  (-0.00726577142558-0j)
s=  1 force(s,n)=  (-0.0236073402328-0j)
actual force: n=  37 MOL[i].f[n]=  0.0429628315877
all forces: n= 

s=  0 force(s,n)=  (0.0429628315877-0j)
s=  1 force(s,n)=  (0.0376349203755-0j)
actual force: n=  38 MOL[i].f[n]=  -0.00694676952738
all forces: n= 

s=  0 force(s,n)=  (-0.00694676952738-0j)
s=  1 force(s,n)=  (-0.00339722678804-0j)
actual force: n=  39 MOL[i].f[n]=  -0.179277099549
all forces: n= 

s=  0 force(s,n)=  (-0.179277099549-0j)
s=  1 force(s,n)=  (-0.280356472687-0j)
actual force: n=  40 MOL[i].f[n]=  0.0928305360343
all forces: n= 

s=  0 force(s,n)=  (0.0928305360343-0j)
s=  1 force(s,n)=  (0.0986580679407-0j)
actual force: n=  41 MOL[i].f[n]=  0.0574693387134
all forces: n= 

s=  0 force(s,n)=  (0.0574693387134-0j)
s=  1 force(s,n)=  (-0.0181741339116-0j)
actual force: n=  42 MOL[i].f[n]=  0.0215475895575
all forces: n= 

s=  0 force(s,n)=  (0.0215475895575-0j)
s=  1 force(s,n)=  (0.0341369046144-0j)
actual force: n=  43 MOL[i].f[n]=  -0.031541596384
all forces: n= 

s=  0 force(s,n)=  (-0.031541596384-0j)
s=  1 force(s,n)=  (-0.0367959733225-0j)
actual force: n=  44 MOL[i].f[n]=  0.0087104178081
all forces: n= 

s=  0 force(s,n)=  (0.0087104178081-0j)
s=  1 force(s,n)=  (0.00899605388568-0j)
actual force: n=  45 MOL[i].f[n]=  0.15943417457
all forces: n= 

s=  0 force(s,n)=  (0.15943417457-0j)
s=  1 force(s,n)=  (0.171607335799-0j)
actual force: n=  46 MOL[i].f[n]=  -0.142328533614
all forces: n= 

s=  0 force(s,n)=  (-0.142328533614-0j)
s=  1 force(s,n)=  (-0.0896985793693-0j)
actual force: n=  47 MOL[i].f[n]=  0.016653925567
all forces: n= 

s=  0 force(s,n)=  (0.016653925567-0j)
s=  1 force(s,n)=  (-0.0541326006631-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0500671421042
all forces: n= 

s=  0 force(s,n)=  (-0.0500671421042-0j)
s=  1 force(s,n)=  (-0.0611319705005-0j)
actual force: n=  49 MOL[i].f[n]=  0.0412718901602
all forces: n= 

s=  0 force(s,n)=  (0.0412718901602-0j)
s=  1 force(s,n)=  (0.0231473456435-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0617053896468
all forces: n= 

s=  0 force(s,n)=  (-0.0617053896468-0j)
s=  1 force(s,n)=  (-0.0592822930617-0j)
actual force: n=  51 MOL[i].f[n]=  -0.0108013010153
all forces: n= 

s=  0 force(s,n)=  (-0.0108013010153-0j)
s=  1 force(s,n)=  (0.0282243203543-0j)
actual force: n=  52 MOL[i].f[n]=  0.0627592862229
all forces: n= 

s=  0 force(s,n)=  (0.0627592862229-0j)
s=  1 force(s,n)=  (0.0371709727313-0j)
actual force: n=  53 MOL[i].f[n]=  -0.148735717647
all forces: n= 

s=  0 force(s,n)=  (-0.148735717647-0j)
s=  1 force(s,n)=  (-0.0981222754792-0j)
actual force: n=  54 MOL[i].f[n]=  0.0746375180884
all forces: n= 

s=  0 force(s,n)=  (0.0746375180884-0j)
s=  1 force(s,n)=  (0.0499322728202-0j)
actual force: n=  55 MOL[i].f[n]=  -0.070297420227
all forces: n= 

s=  0 force(s,n)=  (-0.070297420227-0j)
s=  1 force(s,n)=  (-0.0346614827206-0j)
actual force: n=  56 MOL[i].f[n]=  0.027737450065
all forces: n= 

s=  0 force(s,n)=  (0.027737450065-0j)
s=  1 force(s,n)=  (-0.0456064374818-0j)
actual force: n=  57 MOL[i].f[n]=  0.0502206235016
all forces: n= 

s=  0 force(s,n)=  (0.0502206235016-0j)
s=  1 force(s,n)=  (0.0521893564809-0j)
actual force: n=  58 MOL[i].f[n]=  0.00596414364649
all forces: n= 

s=  0 force(s,n)=  (0.00596414364649-0j)
s=  1 force(s,n)=  (0.0041055718419-0j)
actual force: n=  59 MOL[i].f[n]=  0.124940398284
all forces: n= 

s=  0 force(s,n)=  (0.124940398284-0j)
s=  1 force(s,n)=  (0.122987186525-0j)
actual force: n=  60 MOL[i].f[n]=  0.0535550996791
all forces: n= 

s=  0 force(s,n)=  (0.0535550996791-0j)
s=  1 force(s,n)=  (0.034487162645-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0618355639252
all forces: n= 

s=  0 force(s,n)=  (-0.0618355639252-0j)
s=  1 force(s,n)=  (-0.0576338499985-0j)
actual force: n=  62 MOL[i].f[n]=  -0.0266344861917
all forces: n= 

s=  0 force(s,n)=  (-0.0266344861917-0j)
s=  1 force(s,n)=  (-0.0213614526863-0j)
actual force: n=  63 MOL[i].f[n]=  -0.057900402427
all forces: n= 

s=  0 force(s,n)=  (-0.057900402427-0j)
s=  1 force(s,n)=  (-0.0575340844185-0j)
actual force: n=  64 MOL[i].f[n]=  0.0290989983112
all forces: n= 

s=  0 force(s,n)=  (0.0290989983112-0j)
s=  1 force(s,n)=  (0.0282126535932-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00562200273143
all forces: n= 

s=  0 force(s,n)=  (-0.00562200273143-0j)
s=  1 force(s,n)=  (-0.00581672001667-0j)
actual force: n=  66 MOL[i].f[n]=  -0.045209289073
all forces: n= 

s=  0 force(s,n)=  (-0.045209289073-0j)
s=  1 force(s,n)=  (-0.0158805648644-0j)
actual force: n=  67 MOL[i].f[n]=  0.0724203125335
all forces: n= 

s=  0 force(s,n)=  (0.0724203125335-0j)
s=  1 force(s,n)=  (0.0412420153536-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0590569230176
all forces: n= 

s=  0 force(s,n)=  (-0.0590569230176-0j)
s=  1 force(s,n)=  (0.00886301695445-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0157385927708
all forces: n= 

s=  0 force(s,n)=  (-0.0157385927708-0j)
s=  1 force(s,n)=  (-0.0162197538555-0j)
actual force: n=  70 MOL[i].f[n]=  0.00524258298527
all forces: n= 

s=  0 force(s,n)=  (0.00524258298527-0j)
s=  1 force(s,n)=  (0.00282764626866-0j)
actual force: n=  71 MOL[i].f[n]=  0.0200349820306
all forces: n= 

s=  0 force(s,n)=  (0.0200349820306-0j)
s=  1 force(s,n)=  (0.0192495895651-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0131376287389
all forces: n= 

s=  0 force(s,n)=  (-0.0131376287389-0j)
s=  1 force(s,n)=  (-0.0129576670154-0j)
actual force: n=  73 MOL[i].f[n]=  0.00856102430425
all forces: n= 

s=  0 force(s,n)=  (0.00856102430425-0j)
s=  1 force(s,n)=  (0.00846957055844-0j)
actual force: n=  74 MOL[i].f[n]=  0.0112551413983
all forces: n= 

s=  0 force(s,n)=  (0.0112551413983-0j)
s=  1 force(s,n)=  (0.0118230358073-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0163193264196
all forces: n= 

s=  0 force(s,n)=  (-0.0163193264196-0j)
s=  1 force(s,n)=  (-0.0172869520223-0j)
actual force: n=  76 MOL[i].f[n]=  -0.000813320231475
all forces: n= 

s=  0 force(s,n)=  (-0.000813320231475-0j)
s=  1 force(s,n)=  (0.00108861753494-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00911982965106
all forces: n= 

s=  0 force(s,n)=  (-0.00911982965106-0j)
s=  1 force(s,n)=  (-0.00799627510024-0j)
half  4.19435937186 -11.7381972555 0.068867177082 -113.544109959
end  4.19435937186 -11.0495254847 0.068867177082 0.194274053658
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.19435937186 -11.0495254847 0.068867177082
n= 0 D(0,1,n)=  1.16601399681
n= 1 D(0,1,n)=  3.52052184585
n= 2 D(0,1,n)=  -0.281151208444
n= 3 D(0,1,n)=  -0.92318976045
n= 4 D(0,1,n)=  4.60748529048
n= 5 D(0,1,n)=  1.51220841212
n= 6 D(0,1,n)=  -1.78389365351
n= 7 D(0,1,n)=  0.783553109985
n= 8 D(0,1,n)=  -1.00017274023
n= 9 D(0,1,n)=  -3.67268032211
n= 10 D(0,1,n)=  -0.136022957276
n= 11 D(0,1,n)=  -1.82978832066
n= 12 D(0,1,n)=  7.89264486729
n= 13 D(0,1,n)=  0.371422195194
n= 14 D(0,1,n)=  -2.43179875045
n= 15 D(0,1,n)=  -5.87935801776
n= 16 D(0,1,n)=  -3.25388605272
n= 17 D(0,1,n)=  4.3436341979
n= 18 D(0,1,n)=  1.43246565795
n= 19 D(0,1,n)=  1.14850218575
n= 20 D(0,1,n)=  0.895269255161
n= 21 D(0,1,n)=  1.6235292699
n= 22 D(0,1,n)=  -4.0907683926
n= 23 D(0,1,n)=  -1.70137404263
n= 24 D(0,1,n)=  -0.168723277051
n= 25 D(0,1,n)=  -1.28304156846
n= 26 D(0,1,n)=  1.35403825014
n= 27 D(0,1,n)=  -0.92751948947
n= 28 D(0,1,n)=  -0.949985586505
n= 29 D(0,1,n)=  0.584279825394
n= 30 D(0,1,n)=  0.89157765224
n= 31 D(0,1,n)=  -0.548078021665
n= 32 D(0,1,n)=  -1.83185687691
n= 33 D(0,1,n)=  2.97257747823
n= 34 D(0,1,n)=  3.75946510009
n= 35 D(0,1,n)=  6.0103874941
n= 36 D(0,1,n)=  -2.74666319027
n= 37 D(0,1,n)=  -8.76154107479
n= 38 D(0,1,n)=  0.655923921386
n= 39 D(0,1,n)=  -5.18526967371
n= 40 D(0,1,n)=  6.92303159812
n= 41 D(0,1,n)=  -4.32852975788
n= 42 D(0,1,n)=  0.286526695797
n= 43 D(0,1,n)=  -3.58178538455
n= 44 D(0,1,n)=  -0.37998297821
n= 45 D(0,1,n)=  -4.16917932983
n= 46 D(0,1,n)=  0.537540986035
n= 47 D(0,1,n)=  4.41136568683
n= 48 D(0,1,n)=  3.37276942765
n= 49 D(0,1,n)=  0.731763540622
n= 50 D(0,1,n)=  -4.03802963788
n= 51 D(0,1,n)=  -1.35206330711
n= 52 D(0,1,n)=  -0.916075958977
n= 53 D(0,1,n)=  0.639584788676
n= 54 D(0,1,n)=  -1.79981538221
n= 55 D(0,1,n)=  -3.05323614711
n= 56 D(0,1,n)=  -1.83832776228
n= 57 D(0,1,n)=  6.30633681597
n= 58 D(0,1,n)=  0.327686900642
n= 59 D(0,1,n)=  4.30220844548
n= 60 D(0,1,n)=  -0.429505356654
n= 61 D(0,1,n)=  1.5283930262
n= 62 D(0,1,n)=  0.382847483888
n= 63 D(0,1,n)=  0.0976450248414
n= 64 D(0,1,n)=  -0.07119760164
n= 65 D(0,1,n)=  0.647402902756
n= 66 D(0,1,n)=  2.00577254765
n= 67 D(0,1,n)=  2.06662213457
n= 68 D(0,1,n)=  -3.51717431256
n= 69 D(0,1,n)=  0.674128967107
n= 70 D(0,1,n)=  0.300550538252
n= 71 D(0,1,n)=  -1.32000297104
n= 72 D(0,1,n)=  0.158872644888
n= 73 D(0,1,n)=  0.113770515591
n= 74 D(0,1,n)=  -1.05545391794
n= 75 D(0,1,n)=  0.156999713819
n= 76 D(0,1,n)=  -0.0746902210837
n= 77 D(0,1,n)=  -0.18550738673
v=  [-0.0005243956946060762, 0.00023045687616973171, 7.4128706986898758e-05, -0.00047322052905503334, -0.00063368327281934666, 0.00018474186758796318, 0.0001532108885577628, 0.00014550546558645297, -0.0012824452792711248, 0.00054372234536829208, -8.4791354687381416e-05, -0.00010847378241188306, 0.00053075685756879133, -0.00030268312478386026, 0.00011803962452963478, -0.00063781008599062428, -0.00059228736455173216, -3.1766737920205965e-05, -0.0008318326758998887, -0.00095768982486404313, -0.0026759514652984961, -0.0012087345826916019, 0.0033023435739447603, 0.0012758372713234569, 0.0027884373246908891, -0.0003078622855719837, -0.00016642286700299766, -0.00055824401392026094, -0.00043966445103850465, 0.00091444413742164973, 0.00045802733507128681, 0.0022083893125476512, -0.00012513213177522877, 0.00043779385484613465, 9.6492869688603032e-05, 0.00058085323397299689, -3.6627097091664786e-05, 0.00088702614381874182, 0.0012681245735835969, 0.00045870567294645936, 0.0006546862460052429, 0.0003305113218674586, 0.0016492297236544089, -0.0024939977538083135, -0.0020828803716827896, -0.00060387264187841542, -0.00068494256332807745, 0.00073717613151915243, 0.00019695395526803447, 0.00062808766508691224, 4.5309655769166592e-05, -0.0012033994587206406, -0.00070107328000317958, -0.00056618049069170125, -0.00013563278440196973, 0.00043375513243859885, 0.00039584852721796652, 0.0022132825520900378, -0.00014398002893989113, 0.0035784480498740287, 6.9964065624198265e-05, 0.00021472243958586547, -0.00037524520237969695, 0.0012536436786048095, 0.0027945147120448555, -0.001652819913035489, 0.00041484076376600355, 2.4901765031432883e-07, -0.00012879897028383565, -0.00066354697142290001, 0.0010202359215840506, -0.00068164416895834061, 0.00015805159520290349, -0.00051687488090806249, -0.00024827015894244968, 0.0022068679361207637, 0.00025618700819426374, -0.00089496936590986015]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999674
Pold_max = 1.9998036
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9998036
den_err = 1.9989759
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999915
Pold_max = 1.9999674
den_err = 1.9998733
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999999
Pold_max = 1.9999996
den_err = 1.9999968
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999909
Pold_max = 1.9999915
den_err = 1.9999970
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999955
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999909
Pold_max = 1.9999909
den_err = 1.9999955
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999771
Pold_max = 1.9999999
den_err = 0.39999910
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999233
Pold_max = 1.6005339
den_err = 0.31999284
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9091676
Pold_max = 1.5760001
den_err = 0.25598350
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5889818
Pold_max = 1.4864565
den_err = 0.18628446
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5705633
Pold_max = 1.4261584
den_err = 0.12960583
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5572483
Pold_max = 1.3673782
den_err = 0.10634929
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5480483
Pold_max = 1.3380192
den_err = 0.086463680
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5418739
Pold_max = 1.3672027
den_err = 0.069965498
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5378245
Pold_max = 1.4033718
den_err = 0.056463985
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5352353
Pold_max = 1.4310722
den_err = 0.045493656
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5336397
Pold_max = 1.4524227
den_err = 0.036616190
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5327171
Pold_max = 1.4689852
den_err = 0.029449977
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5322488
Pold_max = 1.4819161
den_err = 0.023674167
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5320852
Pold_max = 1.4920763
den_err = 0.019023765
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5321242
Pold_max = 1.5001108
den_err = 0.015282093
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5322955
Pold_max = 1.5065057
den_err = 0.012459125
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5325505
Pold_max = 1.5116294
den_err = 0.010309928
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5328558
Pold_max = 1.5157626
den_err = 0.0085560185
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5331882
Pold_max = 1.5191202
den_err = 0.0071222698
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5335319
Pold_max = 1.5218673
den_err = 0.0059479965
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5338761
Pold_max = 1.5241315
den_err = 0.0049841999
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5342135
Pold_max = 1.5260116
den_err = 0.0041913200
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5345394
Pold_max = 1.5275845
den_err = 0.0035374085
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5348509
Pold_max = 1.5289103
den_err = 0.0029966526
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5351462
Pold_max = 1.5300361
den_err = 0.0025481834
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5354245
Pold_max = 1.5309991
den_err = 0.0021751156
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5356856
Pold_max = 1.5318285
den_err = 0.0018637744
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5359297
Pold_max = 1.5325477
den_err = 0.0016030731
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5361573
Pold_max = 1.5331753
den_err = 0.0013840127
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5363691
Pold_max = 1.5337262
den_err = 0.0011992789
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5365657
Pold_max = 1.5342124
den_err = 0.0010429175
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5367482
Pold_max = 1.5346437
den_err = 0.00091007425
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5369172
Pold_max = 1.5350281
den_err = 0.00079678380
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5370736
Pold_max = 1.5353721
den_err = 0.00069980109
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5372184
Pold_max = 1.5356811
den_err = 0.00061646467
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5373523
Pold_max = 1.5359596
den_err = 0.00054458678
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5374760
Pold_max = 1.5362114
den_err = 0.00048236462
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5375904
Pold_max = 1.5364396
den_err = 0.00042830869
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5376960
Pold_max = 1.5366469
den_err = 0.00038118490
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5377936
Pold_max = 1.5368356
den_err = 0.00033996775
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5378838
Pold_max = 1.5370076
den_err = 0.00030380238
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5379671
Pold_max = 1.5371648
den_err = 0.00027197390
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5380441
Pold_max = 1.5373086
den_err = 0.00024388241
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5381151
Pold_max = 1.5374403
den_err = 0.00021902275
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5381808
Pold_max = 1.5375611
den_err = 0.00019696801
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5382415
Pold_max = 1.5376719
den_err = 0.00017735607
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5382976
Pold_max = 1.5377737
den_err = 0.00015987866
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5383494
Pold_max = 1.5378672
den_err = 0.00014427235
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5383972
Pold_max = 1.5379533
den_err = 0.00013031119
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5384415
Pold_max = 1.5380325
den_err = 0.00011780067
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5384824
Pold_max = 1.5381055
den_err = 0.00010657273
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5385203
Pold_max = 1.5381727
den_err = 9.6481664e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5385552
Pold_max = 1.5382346
den_err = 8.7400688e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5385876
Pold_max = 1.5382917
den_err = 7.9219130e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5386175
Pold_max = 1.5383444
den_err = 7.1840073e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5386452
Pold_max = 1.5383931
den_err = 6.5465827e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5386709
Pold_max = 1.5384380
den_err = 5.9793419e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5386946
Pold_max = 1.5384794
den_err = 5.4600867e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5387165
Pold_max = 1.5385177
den_err = 4.9850123e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5387369
Pold_max = 1.5385531
den_err = 4.5505602e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5387557
Pold_max = 1.5385858
den_err = 4.1534148e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5387731
Pold_max = 1.5386160
den_err = 3.7904969e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5387892
Pold_max = 1.5386439
den_err = 3.4589541e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5388042
Pold_max = 1.5386698
den_err = 3.1561508e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5388180
Pold_max = 1.5386937
den_err = 2.8796556e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5388309
Pold_max = 1.5387158
den_err = 2.6272300e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5388428
Pold_max = 1.5387362
den_err = 2.3968152e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5388538
Pold_max = 1.5387552
den_err = 2.1865206e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5388640
Pold_max = 1.5387727
den_err = 1.9946114e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5388735
Pold_max = 1.5387889
den_err = 1.8194973e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5388823
Pold_max = 1.5388039
den_err = 1.6597217e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5388904
Pold_max = 1.5388178
den_err = 1.5139512e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5388980
Pold_max = 1.5388307
den_err = 1.3809659e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5389050
Pold_max = 1.5388427
den_err = 1.2596503e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5389115
Pold_max = 1.5388537
den_err = 1.1489847e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5389175
Pold_max = 1.5388640
den_err = 1.0480375e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5389231
Pold_max = 1.5388735
den_err = 9.5595748e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 6.1000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.1200000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -509.30044
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7770000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -509.58817
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10800000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7760000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.789
actual force: n=  0 MOL[i].f[n]=  0.0135050247638
all forces: n= 

s=  0 force(s,n)=  (0.0135050247638-0j)
s=  1 force(s,n)=  (0.0258961611152-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0417237225523
all forces: n= 

s=  0 force(s,n)=  (-0.0417237225523-0j)
s=  1 force(s,n)=  (-0.0312405313018-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0995102708648
all forces: n= 

s=  0 force(s,n)=  (-0.0995102708648-0j)
s=  1 force(s,n)=  (-0.08884514924-0j)
actual force: n=  3 MOL[i].f[n]=  0.0885956090257
all forces: n= 

s=  0 force(s,n)=  (0.0885956090257-0j)
s=  1 force(s,n)=  (0.0708157702865-0j)
actual force: n=  4 MOL[i].f[n]=  0.19106625959
all forces: n= 

s=  0 force(s,n)=  (0.19106625959-0j)
s=  1 force(s,n)=  (0.18784672318-0j)
actual force: n=  5 MOL[i].f[n]=  0.0345054567486
all forces: n= 

s=  0 force(s,n)=  (0.0345054567486-0j)
s=  1 force(s,n)=  (0.0480874673483-0j)
actual force: n=  6 MOL[i].f[n]=  -0.129081150219
all forces: n= 

s=  0 force(s,n)=  (-0.129081150219-0j)
s=  1 force(s,n)=  (-0.140929082259-0j)
actual force: n=  7 MOL[i].f[n]=  -0.118438928881
all forces: n= 

s=  0 force(s,n)=  (-0.118438928881-0j)
s=  1 force(s,n)=  (-0.11011097506-0j)
actual force: n=  8 MOL[i].f[n]=  0.0344480038908
all forces: n= 

s=  0 force(s,n)=  (0.0344480038908-0j)
s=  1 force(s,n)=  (0.0485905056435-0j)
actual force: n=  9 MOL[i].f[n]=  0.094416810878
all forces: n= 

s=  0 force(s,n)=  (0.094416810878-0j)
s=  1 force(s,n)=  (0.0760940514021-0j)
actual force: n=  10 MOL[i].f[n]=  0.0391736947719
all forces: n= 

s=  0 force(s,n)=  (0.0391736947719-0j)
s=  1 force(s,n)=  (0.0256647077993-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0309651761749
all forces: n= 

s=  0 force(s,n)=  (-0.0309651761749-0j)
s=  1 force(s,n)=  (-0.0416684611854-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0184292735723
all forces: n= 

s=  0 force(s,n)=  (-0.0184292735723-0j)
s=  1 force(s,n)=  (-0.00450386484726-0j)
actual force: n=  13 MOL[i].f[n]=  0.0944926720896
all forces: n= 

s=  0 force(s,n)=  (0.0944926720896-0j)
s=  1 force(s,n)=  (0.097347648053-0j)
actual force: n=  14 MOL[i].f[n]=  0.103336011535
all forces: n= 

s=  0 force(s,n)=  (0.103336011535-0j)
s=  1 force(s,n)=  (0.0967266280419-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0851749509109
all forces: n= 

s=  0 force(s,n)=  (-0.0851749509109-0j)
s=  1 force(s,n)=  (-0.0901970332303-0j)
actual force: n=  16 MOL[i].f[n]=  0.0176936749046
all forces: n= 

s=  0 force(s,n)=  (0.0176936749046-0j)
s=  1 force(s,n)=  (-0.00201236791689-0j)
actual force: n=  17 MOL[i].f[n]=  0.123584741205
all forces: n= 

s=  0 force(s,n)=  (0.123584741205-0j)
s=  1 force(s,n)=  (0.110475819049-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0310794444707
all forces: n= 

s=  0 force(s,n)=  (-0.0310794444707-0j)
s=  1 force(s,n)=  (-0.0319164306784-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0322117725736
all forces: n= 

s=  0 force(s,n)=  (-0.0322117725736-0j)
s=  1 force(s,n)=  (-0.0312942349971-0j)
actual force: n=  20 MOL[i].f[n]=  -0.00232300039604
all forces: n= 

s=  0 force(s,n)=  (-0.00232300039604-0j)
s=  1 force(s,n)=  (-0.0022375923897-0j)
actual force: n=  21 MOL[i].f[n]=  0.0266771927458
all forces: n= 

s=  0 force(s,n)=  (0.0266771927458-0j)
s=  1 force(s,n)=  (0.0249229361626-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0523604620786
all forces: n= 

s=  0 force(s,n)=  (-0.0523604620786-0j)
s=  1 force(s,n)=  (-0.0514637701805-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0350044541718
all forces: n= 

s=  0 force(s,n)=  (-0.0350044541718-0j)
s=  1 force(s,n)=  (-0.034476787031-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0548940627513
all forces: n= 

s=  0 force(s,n)=  (-0.0548940627513-0j)
s=  1 force(s,n)=  (-0.0505951990482-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0532060850485
all forces: n= 

s=  0 force(s,n)=  (-0.0532060850485-0j)
s=  1 force(s,n)=  (-0.0555624055068-0j)
actual force: n=  26 MOL[i].f[n]=  0.00755268162222
all forces: n= 

s=  0 force(s,n)=  (0.00755268162222-0j)
s=  1 force(s,n)=  (0.0118454957442-0j)
actual force: n=  27 MOL[i].f[n]=  0.0150572631958
all forces: n= 

s=  0 force(s,n)=  (0.0150572631958-0j)
s=  1 force(s,n)=  (0.0143952102062-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0202162244904
all forces: n= 

s=  0 force(s,n)=  (-0.0202162244904-0j)
s=  1 force(s,n)=  (-0.0201070419478-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0281172610681
all forces: n= 

s=  0 force(s,n)=  (-0.0281172610681-0j)
s=  1 force(s,n)=  (-0.0291127680605-0j)
actual force: n=  30 MOL[i].f[n]=  0.0805802038326
all forces: n= 

s=  0 force(s,n)=  (0.0805802038326-0j)
s=  1 force(s,n)=  (0.0795811221945-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00385021073115
all forces: n= 

s=  0 force(s,n)=  (-0.00385021073115-0j)
s=  1 force(s,n)=  (-0.00239131090188-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0844774152056
all forces: n= 

s=  0 force(s,n)=  (-0.0844774152056-0j)
s=  1 force(s,n)=  (-0.0865831631315-0j)
actual force: n=  33 MOL[i].f[n]=  0.0267754940608
all forces: n= 

s=  0 force(s,n)=  (0.0267754940608-0j)
s=  1 force(s,n)=  (0.133960079536-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0549643041086
all forces: n= 

s=  0 force(s,n)=  (-0.0549643041086-0j)
s=  1 force(s,n)=  (-0.0505216553651-0j)
actual force: n=  35 MOL[i].f[n]=  0.0285405217736
all forces: n= 

s=  0 force(s,n)=  (0.0285405217736-0j)
s=  1 force(s,n)=  (0.112840655772-0j)
actual force: n=  36 MOL[i].f[n]=  -0.00218877402592
all forces: n= 

s=  0 force(s,n)=  (-0.00218877402592-0j)
s=  1 force(s,n)=  (-0.018560268673-0j)
actual force: n=  37 MOL[i].f[n]=  0.025656154056
all forces: n= 

s=  0 force(s,n)=  (0.025656154056-0j)
s=  1 force(s,n)=  (0.0200065406926-0j)
actual force: n=  38 MOL[i].f[n]=  -0.011431549779
all forces: n= 

s=  0 force(s,n)=  (-0.011431549779-0j)
s=  1 force(s,n)=  (-0.00779822377457-0j)
actual force: n=  39 MOL[i].f[n]=  -0.138016690156
all forces: n= 

s=  0 force(s,n)=  (-0.138016690156-0j)
s=  1 force(s,n)=  (-0.243290998624-0j)
actual force: n=  40 MOL[i].f[n]=  0.052502389281
all forces: n= 

s=  0 force(s,n)=  (0.052502389281-0j)
s=  1 force(s,n)=  (0.0568615424368-0j)
actual force: n=  41 MOL[i].f[n]=  0.0620327649235
all forces: n= 

s=  0 force(s,n)=  (0.0620327649235-0j)
s=  1 force(s,n)=  (-0.0191857780522-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0228420302769
all forces: n= 

s=  0 force(s,n)=  (-0.0228420302769-0j)
s=  1 force(s,n)=  (-0.00752466396802-0j)
actual force: n=  43 MOL[i].f[n]=  0.00637309158661
all forces: n= 

s=  0 force(s,n)=  (0.00637309158661-0j)
s=  1 force(s,n)=  (0.00144924084572-0j)
actual force: n=  44 MOL[i].f[n]=  0.0149120399273
all forces: n= 

s=  0 force(s,n)=  (0.0149120399273-0j)
s=  1 force(s,n)=  (0.0136747764214-0j)
actual force: n=  45 MOL[i].f[n]=  0.172428222412
all forces: n= 

s=  0 force(s,n)=  (0.172428222412-0j)
s=  1 force(s,n)=  (0.1893471448-0j)
actual force: n=  46 MOL[i].f[n]=  -0.136935913041
all forces: n= 

s=  0 force(s,n)=  (-0.136935913041-0j)
s=  1 force(s,n)=  (-0.0919923041516-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0059097530122
all forces: n= 

s=  0 force(s,n)=  (-0.0059097530122-0j)
s=  1 force(s,n)=  (-0.0582643750794-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0560727978179
all forces: n= 

s=  0 force(s,n)=  (-0.0560727978179-0j)
s=  1 force(s,n)=  (-0.0677487623457-0j)
actual force: n=  49 MOL[i].f[n]=  0.0383260320116
all forces: n= 

s=  0 force(s,n)=  (0.0383260320116-0j)
s=  1 force(s,n)=  (0.0261560518459-0j)
actual force: n=  50 MOL[i].f[n]=  -0.0296689566298
all forces: n= 

s=  0 force(s,n)=  (-0.0296689566298-0j)
s=  1 force(s,n)=  (-0.0267933212626-0j)
actual force: n=  51 MOL[i].f[n]=  0.0233909278599
all forces: n= 

s=  0 force(s,n)=  (0.0233909278599-0j)
s=  1 force(s,n)=  (0.0491279344835-0j)
actual force: n=  52 MOL[i].f[n]=  0.0608663479296
all forces: n= 

s=  0 force(s,n)=  (0.0608663479296-0j)
s=  1 force(s,n)=  (0.0388115588317-0j)
actual force: n=  53 MOL[i].f[n]=  -0.139918505481
all forces: n= 

s=  0 force(s,n)=  (-0.139918505481-0j)
s=  1 force(s,n)=  (-0.10171099039-0j)
actual force: n=  54 MOL[i].f[n]=  0.0682649815594
all forces: n= 

s=  0 force(s,n)=  (0.0682649815594-0j)
s=  1 force(s,n)=  (0.0513792257722-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0692859390237
all forces: n= 

s=  0 force(s,n)=  (-0.0692859390237-0j)
s=  1 force(s,n)=  (-0.0444479758587-0j)
actual force: n=  56 MOL[i].f[n]=  0.0119934282952
all forces: n= 

s=  0 force(s,n)=  (0.0119934282952-0j)
s=  1 force(s,n)=  (-0.0434735318034-0j)
actual force: n=  57 MOL[i].f[n]=  0.0374207472074
all forces: n= 

s=  0 force(s,n)=  (0.0374207472074-0j)
s=  1 force(s,n)=  (0.0392872207065-0j)
actual force: n=  58 MOL[i].f[n]=  0.00754919800789
all forces: n= 

s=  0 force(s,n)=  (0.00754919800789-0j)
s=  1 force(s,n)=  (0.00585254407833-0j)
actual force: n=  59 MOL[i].f[n]=  0.0912324081181
all forces: n= 

s=  0 force(s,n)=  (0.0912324081181-0j)
s=  1 force(s,n)=  (0.0896672163017-0j)
actual force: n=  60 MOL[i].f[n]=  0.0551426982047
all forces: n= 

s=  0 force(s,n)=  (0.0551426982047-0j)
s=  1 force(s,n)=  (0.0436379480673-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0655631189645
all forces: n= 

s=  0 force(s,n)=  (-0.0655631189645-0j)
s=  1 force(s,n)=  (-0.0627521740859-0j)
actual force: n=  62 MOL[i].f[n]=  -0.00906791033603
all forces: n= 

s=  0 force(s,n)=  (-0.00906791033603-0j)
s=  1 force(s,n)=  (-0.00570330807393-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0707918997554
all forces: n= 

s=  0 force(s,n)=  (-0.0707918997554-0j)
s=  1 force(s,n)=  (-0.0698875299805-0j)
actual force: n=  64 MOL[i].f[n]=  0.0271255669087
all forces: n= 

s=  0 force(s,n)=  (0.0271255669087-0j)
s=  1 force(s,n)=  (0.028711778739-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00505593329429
all forces: n= 

s=  0 force(s,n)=  (-0.00505593329429-0j)
s=  1 force(s,n)=  (-0.00511264296785-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0423029706584
all forces: n= 

s=  0 force(s,n)=  (-0.0423029706584-0j)
s=  1 force(s,n)=  (-0.0211857788913-0j)
actual force: n=  67 MOL[i].f[n]=  0.0741921233572
all forces: n= 

s=  0 force(s,n)=  (0.0741921233572-0j)
s=  1 force(s,n)=  (0.051979266802-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0763736076172
all forces: n= 

s=  0 force(s,n)=  (-0.0763736076172-0j)
s=  1 force(s,n)=  (-0.0270616219616-0j)
actual force: n=  69 MOL[i].f[n]=  -0.0031938469133
all forces: n= 

s=  0 force(s,n)=  (-0.0031938469133-0j)
s=  1 force(s,n)=  (-0.0034324652946-0j)
actual force: n=  70 MOL[i].f[n]=  0.00459655523195
all forces: n= 

s=  0 force(s,n)=  (0.00459655523195-0j)
s=  1 force(s,n)=  (0.00324656414086-0j)
actual force: n=  71 MOL[i].f[n]=  0.0265282116799
all forces: n= 

s=  0 force(s,n)=  (0.0265282116799-0j)
s=  1 force(s,n)=  (0.0259537572666-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0142480146838
all forces: n= 

s=  0 force(s,n)=  (-0.0142480146838-0j)
s=  1 force(s,n)=  (-0.014158973405-0j)
actual force: n=  73 MOL[i].f[n]=  0.0109473277199
all forces: n= 

s=  0 force(s,n)=  (0.0109473277199-0j)
s=  1 force(s,n)=  (0.0107812899553-0j)
actual force: n=  74 MOL[i].f[n]=  0.00742357940319
all forces: n= 

s=  0 force(s,n)=  (0.00742357940319-0j)
s=  1 force(s,n)=  (0.0078051351863-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0339392695339
all forces: n= 

s=  0 force(s,n)=  (-0.0339392695339-0j)
s=  1 force(s,n)=  (-0.034513753487-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00180440595352
all forces: n= 

s=  0 force(s,n)=  (-0.00180440595352-0j)
s=  1 force(s,n)=  (-0.000818710126276-0j)
actual force: n=  77 MOL[i].f[n]=  0.0117339449077
all forces: n= 

s=  0 force(s,n)=  (0.0117339449077-0j)
s=  1 force(s,n)=  (0.0123602576283-0j)
half  4.18489496127 -10.3608537139 0.0885956090257 -113.546505724
end  4.18489496127 -9.47489762365 0.0885956090257 0.1965421347
Hopping probability matrix = 

     -4.6376680      5.6376680
    0.039339381     0.96066062
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.18489496127 -9.11658098839 0.0885956090257
n= 0 D(0,1,n)=  2.39760152538
n= 1 D(0,1,n)=  -3.16721099705
n= 2 D(0,1,n)=  -4.11826107773
n= 3 D(0,1,n)=  -1.96326911301
n= 4 D(0,1,n)=  6.13184264712
n= 5 D(0,1,n)=  4.55388769644
n= 6 D(0,1,n)=  10.9544463013
n= 7 D(0,1,n)=  2.21875801618
n= 8 D(0,1,n)=  2.48067076105
n= 9 D(0,1,n)=  -11.2269957472
n= 10 D(0,1,n)=  1.18605613928
n= 11 D(0,1,n)=  -8.79031218482
n= 12 D(0,1,n)=  6.81033475358
n= 13 D(0,1,n)=  2.47098384988
n= 14 D(0,1,n)=  9.40037028926
n= 15 D(0,1,n)=  5.66572734555
n= 16 D(0,1,n)=  6.88673447805
n= 17 D(0,1,n)=  -0.0526968472126
n= 18 D(0,1,n)=  -4.0352353131
n= 19 D(0,1,n)=  -5.02039840427
n= 20 D(0,1,n)=  -2.94387804837
n= 21 D(0,1,n)=  2.21627738213
n= 22 D(0,1,n)=  -8.20710378587
n= 23 D(0,1,n)=  -3.03882255851
n= 24 D(0,1,n)=  -0.285294960761
n= 25 D(0,1,n)=  -2.4527466627
n= 26 D(0,1,n)=  2.0614270822
n= 27 D(0,1,n)=  -1.69161813053
n= 28 D(0,1,n)=  -1.26282334406
n= 29 D(0,1,n)=  1.33009680231
n= 30 D(0,1,n)=  -0.900324572677
n= 31 D(0,1,n)=  -0.429772980476
n= 32 D(0,1,n)=  0.0336810613613
n= 33 D(0,1,n)=  -3.42721295792
n= 34 D(0,1,n)=  6.20815544597
n= 35 D(0,1,n)=  10.9311134752
n= 36 D(0,1,n)=  -2.79416235312
n= 37 D(0,1,n)=  -13.2484123214
n= 38 D(0,1,n)=  1.29717940599
n= 39 D(0,1,n)=  -9.30601106567
n= 40 D(0,1,n)=  10.9816912025
n= 41 D(0,1,n)=  -11.3771141962
n= 42 D(0,1,n)=  0.779196158771
n= 43 D(0,1,n)=  -5.10017875785
n= 44 D(0,1,n)=  -0.344582649219
n= 45 D(0,1,n)=  -8.96955934617
n= 46 D(0,1,n)=  2.49714746319
n= 47 D(0,1,n)=  2.13723860583
n= 48 D(0,1,n)=  8.90667811366
n= 49 D(0,1,n)=  2.29969673397
n= 50 D(0,1,n)=  -2.47377276333
n= 51 D(0,1,n)=  2.80402261302
n= 52 D(0,1,n)=  -1.11726607411
n= 53 D(0,1,n)=  1.74329466534
n= 54 D(0,1,n)=  1.6955990765
n= 55 D(0,1,n)=  3.7397991442
n= 56 D(0,1,n)=  -7.43444774533
n= 57 D(0,1,n)=  8.4094125421
n= 58 D(0,1,n)=  0.0523213287236
n= 59 D(0,1,n)=  6.04084694736
n= 60 D(0,1,n)=  -2.74906661892
n= 61 D(0,1,n)=  5.89710070822
n= 62 D(0,1,n)=  -0.930520233909
n= 63 D(0,1,n)=  0.0746393851903
n= 64 D(0,1,n)=  0.466104136945
n= 65 D(0,1,n)=  -0.275336326751
n= 66 D(0,1,n)=  -3.035363632
n= 67 D(0,1,n)=  -11.6082570981
n= 68 D(0,1,n)=  2.17398470423
n= 69 D(0,1,n)=  0.748297389009
n= 70 D(0,1,n)=  0.127546790585
n= 71 D(0,1,n)=  -2.09298402473
n= 72 D(0,1,n)=  -0.994307238064
n= 73 D(0,1,n)=  0.268676961716
n= 74 D(0,1,n)=  -0.362142912861
n= 75 D(0,1,n)=  -0.0838115371583
n= 76 D(0,1,n)=  0.181555379275
n= 77 D(0,1,n)=  0.0510800724594
v=  [-0.00053204544305297038, 0.00021874489579267663, 1.7557900762931378e-05, -0.00037592468500141608, -0.00051026321506236283, 0.00017830085237317115, -5.6017617157521522e-05, 1.8818666209369411e-05, -0.0012716565408636073, 0.00072355770314463301, -5.889395772007491e-05, -6.3484170755257499e-05, 0.00045715150473620903, -0.00023696416114989013, 0.00013407375471541556, -0.00076284474630257154, -0.00063353206774178431, 8.1564466585416998e-05, -0.0007693073959015251, -0.000809632027517017, -0.0024088168933030073, -0.0011384983658634996, 0.0035476226467632825, 0.0011966631407728167, 0.0022192508022760783, -0.00064337827700170587, -0.00028897662042633409, -0.00022631334290114431, -0.00053428088152705907, 0.00047626510585582537, 0.0014245788120428404, 0.0022091696286408429, -0.0010480197801600723, 0.00048326548792207717, 9.0621507729956533e-06, 0.00052507252304534501, 0.00021709701441649618, 0.0024822830914637854, 0.0010148403158189959, 0.00041711610180028455, 0.00061731359053778803, 0.00046042713305575144, 0.0013231938444491229, -0.0019180165278462667, -0.001886333866501429, -0.00037159346610655443, -0.00083084658928471065, 0.00071396178585834459, 7.1487059803456283e-05, 0.00064392748704920455, 3.8828969900416791e-05, -0.0012054065598842562, -0.00063615974249446475, -0.00070852496858053553, -8.7408665888583355e-05, 0.00033928917667384059, 0.0004687774533594153, 0.0017852880463488522, -6.7003696932237353e-05, 0.0039714706857285108, 0.00014325178574824704, 0.00010567403664777012, -0.00037577176638671451, 0.00047565527597843548, 0.0030434792939790234, -0.0016805044280817645, 0.00040150057984052645, 0.00016478774702817023, -0.0002166868014443527, -0.0007726418931820572, 0.0010576002714553444, -0.00018498311296364967, 0.00010172733225962686, -0.00042440067557179237, -0.00013149173206147751, 0.0018457619711008211, 0.00021851171952797372, -0.00077231850098295198]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999681
Pold_max = 1.9997998
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9997998
den_err = 1.9990337
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999911
Pold_max = 1.9999681
den_err = 1.9998775
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999999
Pold_max = 1.9999995
den_err = 1.9999966
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999905
Pold_max = 1.9999911
den_err = 1.9999969
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999905
Pold_max = 1.9999905
den_err = 1.9999954
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999763
Pold_max = 1.9999999
den_err = 0.39999908
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999206
Pold_max = 1.6005527
den_err = 0.31999250
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9158522
Pold_max = 1.5811720
den_err = 0.25598286
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5895964
Pold_max = 1.4910639
den_err = 0.18775806
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5622792
Pold_max = 1.4298765
den_err = 0.13005087
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5434474
Pold_max = 1.3707623
den_err = 0.10687863
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5314904
Pold_max = 1.3458148
den_err = 0.086957580
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5247829
Pold_max = 1.3621297
den_err = 0.070393211
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5203654
Pold_max = 1.3945442
den_err = 0.056823520
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5175111
Pold_max = 1.4205920
den_err = 0.045792082
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5157175
Pold_max = 1.4405466
den_err = 0.036862699
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5146425
Pold_max = 1.4559395
den_err = 0.029653437
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5140537
Pold_max = 1.4678951
den_err = 0.023842343
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5137930
Pold_max = 1.4772446
den_err = 0.019163177
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5137524
Pold_max = 1.4846064
den_err = 0.015398102
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5138575
Pold_max = 1.4904437
den_err = 0.012435860
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5140568
Pold_max = 1.4951055
den_err = 0.010292873
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5143149
Pold_max = 1.4988559
den_err = 0.0085434074
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5146070
Pold_max = 1.5018961
den_err = 0.0071128132
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5149161
Pold_max = 1.5043798
den_err = 0.0059407549
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5152305
Pold_max = 1.5064253
den_err = 0.0049784929
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5155421
Pold_max = 1.5081234
den_err = 0.0041866582
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5158457
Pold_max = 1.5095448
den_err = 0.0035334438
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5161379
Pold_max = 1.5107443
den_err = 0.0029931405
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5164165
Pold_max = 1.5117646
den_err = 0.0025449553
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5166805
Pold_max = 1.5126392
den_err = 0.0021720580
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5169292
Pold_max = 1.5133947
den_err = 0.0018608137
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5171626
Pold_max = 1.5140519
den_err = 0.0016001642
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5173811
Pold_max = 1.5146273
den_err = 0.0013811303
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5175851
Pold_max = 1.5151344
den_err = 0.0011964114
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5177753
Pold_max = 1.5155837
den_err = 0.0010400626
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5179522
Pold_max = 1.5159840
den_err = 0.00090723550
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5181166
Pold_max = 1.5163423
den_err = 0.00079396826
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5182693
Pold_max = 1.5166642
den_err = 0.00069701765
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5184110
Pold_max = 1.5169547
den_err = 0.00061372289
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5185425
Pold_max = 1.5172176
den_err = 0.00054189613
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5186644
Pold_max = 1.5174563
den_err = 0.00047973393
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5187774
Pold_max = 1.5176736
den_err = 0.00042574587
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5188821
Pold_max = 1.5178717
den_err = 0.00037869674
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5189791
Pold_max = 1.5180528
den_err = 0.00033755989
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5190690
Pold_max = 1.5182187
den_err = 0.00030147929
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5191523
Pold_max = 1.5183708
den_err = 0.00026973893
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5192295
Pold_max = 1.5185104
den_err = 0.00024173788
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5193010
Pold_max = 1.5186388
den_err = 0.00021697002
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5193672
Pold_max = 1.5187569
den_err = 0.00019500760
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5194287
Pold_max = 1.5188657
den_err = 0.00017548777
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5194856
Pold_max = 1.5189660
den_err = 0.00015810162
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5195383
Pold_max = 1.5190586
den_err = 0.00014258516
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5195872
Pold_max = 1.5191440
den_err = 0.00012871200
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5196326
Pold_max = 1.5192228
den_err = 0.00011628726
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5196746
Pold_max = 1.5192957
den_err = 0.00010514258
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5197136
Pold_max = 1.5193631
den_err = 9.5132023e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5197498
Pold_max = 1.5194254
den_err = 8.6128627e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5197833
Pold_max = 1.5194830
den_err = 7.8021601e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5198145
Pold_max = 1.5195364
den_err = 7.0713949e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5198434
Pold_max = 1.5195858
den_err = 6.4578688e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5198702
Pold_max = 1.5196315
den_err = 5.8963080e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5198951
Pold_max = 1.5196739
den_err = 5.3823899e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5199182
Pold_max = 1.5197131
den_err = 4.9123306e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5199396
Pold_max = 1.5197495
den_err = 4.4825906e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5199596
Pold_max = 1.5197833
den_err = 4.0898720e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5199781
Pold_max = 1.5198145
den_err = 3.7311119e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5199953
Pold_max = 1.5198435
den_err = 3.4034736e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5200113
Pold_max = 1.5198705
den_err = 3.1043355e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5200261
Pold_max = 1.5198954
den_err = 2.8312801e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5200399
Pold_max = 1.5199186
den_err = 2.5820814e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5200528
Pold_max = 1.5199401
den_err = 2.3546929e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5200647
Pold_max = 1.5199601
den_err = 2.1472351e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5200758
Pold_max = 1.5199786
den_err = 1.9579842e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5200861
Pold_max = 1.5199958
den_err = 1.7853602e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5200957
Pold_max = 1.5200118
den_err = 1.6279161e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5201046
Pold_max = 1.5200267
den_err = 1.4843276e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5201129
Pold_max = 1.5200405
den_err = 1.3533838e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5201206
Pold_max = 1.5200533
den_err = 1.2339772e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5201278
Pold_max = 1.5200652
den_err = 1.1250961e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5201344
Pold_max = 1.5200763
den_err = 1.0296060e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5201406
Pold_max = 1.5200866
den_err = 9.5722589e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.7090000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.1360000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -509.44237
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.7920000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -509.73658
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 2.7770000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  14.414
actual force: n=  0 MOL[i].f[n]=  0.00604970945702
all forces: n= 

s=  0 force(s,n)=  (0.00604970945702-0j)
s=  1 force(s,n)=  (0.0416596153741-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0542154528491
all forces: n= 

s=  0 force(s,n)=  (-0.0542154528491-0j)
s=  1 force(s,n)=  (-0.030427956198-0j)
actual force: n=  2 MOL[i].f[n]=  -0.104337708548
all forces: n= 

s=  0 force(s,n)=  (-0.104337708548-0j)
s=  1 force(s,n)=  (-0.0903124279998-0j)
actual force: n=  3 MOL[i].f[n]=  0.102226289649
all forces: n= 

s=  0 force(s,n)=  (0.102226289649-0j)
s=  1 force(s,n)=  (0.0614491325545-0j)
actual force: n=  4 MOL[i].f[n]=  0.240629264902
all forces: n= 

s=  0 force(s,n)=  (0.240629264902-0j)
s=  1 force(s,n)=  (0.226243248979-0j)
actual force: n=  5 MOL[i].f[n]=  0.0459877082963
all forces: n= 

s=  0 force(s,n)=  (0.0459877082963-0j)
s=  1 force(s,n)=  (0.078040272858-0j)
actual force: n=  6 MOL[i].f[n]=  -0.156363001954
all forces: n= 

s=  0 force(s,n)=  (-0.156363001954-0j)
s=  1 force(s,n)=  (-0.155400044228-0j)
actual force: n=  7 MOL[i].f[n]=  -0.121984398248
all forces: n= 

s=  0 force(s,n)=  (-0.121984398248-0j)
s=  1 force(s,n)=  (-0.0860517168173-0j)
actual force: n=  8 MOL[i].f[n]=  0.0682221546388
all forces: n= 

s=  0 force(s,n)=  (0.0682221546388-0j)
s=  1 force(s,n)=  (0.094840604139-0j)
actual force: n=  9 MOL[i].f[n]=  0.0868959941715
all forces: n= 

s=  0 force(s,n)=  (0.0868959941715-0j)
s=  1 force(s,n)=  (0.0386575207651-0j)
actual force: n=  10 MOL[i].f[n]=  0.0314705676245
all forces: n= 

s=  0 force(s,n)=  (0.0314705676245-0j)
s=  1 force(s,n)=  (0.00323403453315-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0317844203372
all forces: n= 

s=  0 force(s,n)=  (-0.0317844203372-0j)
s=  1 force(s,n)=  (-0.0463986318826-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0254476777995
all forces: n= 

s=  0 force(s,n)=  (-0.0254476777995-0j)
s=  1 force(s,n)=  (0.0108536493705-0j)
actual force: n=  13 MOL[i].f[n]=  0.0775590010299
all forces: n= 

s=  0 force(s,n)=  (0.0775590010299-0j)
s=  1 force(s,n)=  (0.0860344312035-0j)
actual force: n=  14 MOL[i].f[n]=  0.0921999538681
all forces: n= 

s=  0 force(s,n)=  (0.0921999538681-0j)
s=  1 force(s,n)=  (0.0722521162592-0j)
actual force: n=  15 MOL[i].f[n]=  -0.0447125454959
all forces: n= 

s=  0 force(s,n)=  (-0.0447125454959-0j)
s=  1 force(s,n)=  (-0.0579227908758-0j)
actual force: n=  16 MOL[i].f[n]=  0.0359518127712
all forces: n= 

s=  0 force(s,n)=  (0.0359518127712-0j)
s=  1 force(s,n)=  (-0.0065885494023-0j)
actual force: n=  17 MOL[i].f[n]=  0.0983609873748
all forces: n= 

s=  0 force(s,n)=  (0.0983609873748-0j)
s=  1 force(s,n)=  (0.0728297777636-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0248438482379
all forces: n= 

s=  0 force(s,n)=  (-0.0248438482379-0j)
s=  1 force(s,n)=  (-0.0260049850458-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0249295180668
all forces: n= 

s=  0 force(s,n)=  (-0.0249295180668-0j)
s=  1 force(s,n)=  (-0.0232695481514-0j)
actual force: n=  20 MOL[i].f[n]=  0.000168605104956
all forces: n= 

s=  0 force(s,n)=  (0.000168605104956-0j)
s=  1 force(s,n)=  (-0.00039183157396-0j)
actual force: n=  21 MOL[i].f[n]=  0.0309667781897
all forces: n= 

s=  0 force(s,n)=  (0.0309667781897-0j)
s=  1 force(s,n)=  (0.0270615763374-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0858828350321
all forces: n= 

s=  0 force(s,n)=  (-0.0858828350321-0j)
s=  1 force(s,n)=  (-0.0818842164717-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0547008289699
all forces: n= 

s=  0 force(s,n)=  (-0.0547008289699-0j)
s=  1 force(s,n)=  (-0.053696575759-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0557705539236
all forces: n= 

s=  0 force(s,n)=  (-0.0557705539236-0j)
s=  1 force(s,n)=  (-0.0453030677758-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0544748920225
all forces: n= 

s=  0 force(s,n)=  (-0.0544748920225-0j)
s=  1 force(s,n)=  (-0.0613031685136-0j)
actual force: n=  26 MOL[i].f[n]=  0.00927596675119
all forces: n= 

s=  0 force(s,n)=  (0.00927596675119-0j)
s=  1 force(s,n)=  (0.0192681201124-0j)
actual force: n=  27 MOL[i].f[n]=  0.0158262409855
all forces: n= 

s=  0 force(s,n)=  (0.0158262409855-0j)
s=  1 force(s,n)=  (0.0141920474257-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0185334072605
all forces: n= 

s=  0 force(s,n)=  (-0.0185334072605-0j)
s=  1 force(s,n)=  (-0.0181774276302-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0268869992273
all forces: n= 

s=  0 force(s,n)=  (-0.0268869992273-0j)
s=  1 force(s,n)=  (-0.0292273101773-0j)
actual force: n=  30 MOL[i].f[n]=  0.0545082881901
all forces: n= 

s=  0 force(s,n)=  (0.0545082881901-0j)
s=  1 force(s,n)=  (0.0531736512691-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00169200855949
all forces: n= 

s=  0 force(s,n)=  (-0.00169200855949-0j)
s=  1 force(s,n)=  (0.00103901154578-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0549723522931
all forces: n= 

s=  0 force(s,n)=  (-0.0549723522931-0j)
s=  1 force(s,n)=  (-0.0597833962627-0j)
actual force: n=  33 MOL[i].f[n]=  0.0237411746779
all forces: n= 

s=  0 force(s,n)=  (0.0237411746779-0j)
s=  1 force(s,n)=  (0.131819231062-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0174461423519
all forces: n= 

s=  0 force(s,n)=  (-0.0174461423519-0j)
s=  1 force(s,n)=  (-0.0106112459977-0j)
actual force: n=  35 MOL[i].f[n]=  0.0179704140502
all forces: n= 

s=  0 force(s,n)=  (0.0179704140502-0j)
s=  1 force(s,n)=  (0.0984489730645-0j)
actual force: n=  36 MOL[i].f[n]=  0.00892958836298
all forces: n= 

s=  0 force(s,n)=  (0.00892958836298-0j)
s=  1 force(s,n)=  (-0.00677312201731-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0143147227586
all forces: n= 

s=  0 force(s,n)=  (-0.0143147227586-0j)
s=  1 force(s,n)=  (-0.0204311788137-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0193626150163
all forces: n= 

s=  0 force(s,n)=  (-0.0193626150163-0j)
s=  1 force(s,n)=  (-0.0163388174488-0j)
actual force: n=  39 MOL[i].f[n]=  -0.110006260814
all forces: n= 

s=  0 force(s,n)=  (-0.110006260814-0j)
s=  1 force(s,n)=  (-0.215231701429-0j)
actual force: n=  40 MOL[i].f[n]=  0.0233148309898
all forces: n= 

s=  0 force(s,n)=  (0.0233148309898-0j)
s=  1 force(s,n)=  (0.0255842765852-0j)
actual force: n=  41 MOL[i].f[n]=  0.0600623741749
all forces: n= 

s=  0 force(s,n)=  (0.0600623741749-0j)
s=  1 force(s,n)=  (-0.0276284085159-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0526959111253
all forces: n= 

s=  0 force(s,n)=  (-0.0526959111253-0j)
s=  1 force(s,n)=  (-0.0370736008477-0j)
actual force: n=  43 MOL[i].f[n]=  0.033363121536
all forces: n= 

s=  0 force(s,n)=  (0.033363121536-0j)
s=  1 force(s,n)=  (0.0310002054236-0j)
actual force: n=  44 MOL[i].f[n]=  0.0213317736421
all forces: n= 

s=  0 force(s,n)=  (0.0213317736421-0j)
s=  1 force(s,n)=  (0.0192331759066-0j)
actual force: n=  45 MOL[i].f[n]=  0.173479635733
all forces: n= 

s=  0 force(s,n)=  (0.173479635733-0j)
s=  1 force(s,n)=  (0.197454467492-0j)
actual force: n=  46 MOL[i].f[n]=  -0.128328998253
all forces: n= 

s=  0 force(s,n)=  (-0.128328998253-0j)
s=  1 force(s,n)=  (-0.10075994251-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0321725508152
all forces: n= 

s=  0 force(s,n)=  (-0.0321725508152-0j)
s=  1 force(s,n)=  (-0.0543077819706-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0517698447175
all forces: n= 

s=  0 force(s,n)=  (-0.0517698447175-0j)
s=  1 force(s,n)=  (-0.0655229791266-0j)
actual force: n=  49 MOL[i].f[n]=  0.0352622711962
all forces: n= 

s=  0 force(s,n)=  (0.0352622711962-0j)
s=  1 force(s,n)=  (0.0322248084698-0j)
actual force: n=  50 MOL[i].f[n]=  0.0145618326066
all forces: n= 

s=  0 force(s,n)=  (0.0145618326066-0j)
s=  1 force(s,n)=  (0.0177040822523-0j)
actual force: n=  51 MOL[i].f[n]=  0.0524171720582
all forces: n= 

s=  0 force(s,n)=  (0.0524171720582-0j)
s=  1 force(s,n)=  (0.0586667507187-0j)
actual force: n=  52 MOL[i].f[n]=  0.0593078825314
all forces: n= 

s=  0 force(s,n)=  (0.0593078825314-0j)
s=  1 force(s,n)=  (0.049494636845-0j)
actual force: n=  53 MOL[i].f[n]=  -0.127587119418
all forces: n= 

s=  0 force(s,n)=  (-0.127587119418-0j)
s=  1 force(s,n)=  (-0.108356255379-0j)
actual force: n=  54 MOL[i].f[n]=  0.060432148906
all forces: n= 

s=  0 force(s,n)=  (0.060432148906-0j)
s=  1 force(s,n)=  (0.0576608981776-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0662233550462
all forces: n= 

s=  0 force(s,n)=  (-0.0662233550462-0j)
s=  1 force(s,n)=  (-0.0587986933375-0j)
actual force: n=  56 MOL[i].f[n]=  -0.00664016130371
all forces: n= 

s=  0 force(s,n)=  (-0.00664016130371-0j)
s=  1 force(s,n)=  (-0.031545217407-0j)
actual force: n=  57 MOL[i].f[n]=  0.0220422981705
all forces: n= 

s=  0 force(s,n)=  (0.0220422981705-0j)
s=  1 force(s,n)=  (0.0235416043851-0j)
actual force: n=  58 MOL[i].f[n]=  0.00858311390717
all forces: n= 

s=  0 force(s,n)=  (0.00858311390717-0j)
s=  1 force(s,n)=  (0.0071281724426-0j)
actual force: n=  59 MOL[i].f[n]=  0.046035661577
all forces: n= 

s=  0 force(s,n)=  (0.046035661577-0j)
s=  1 force(s,n)=  (0.0449407398644-0j)
actual force: n=  60 MOL[i].f[n]=  0.052853555679
all forces: n= 

s=  0 force(s,n)=  (0.052853555679-0j)
s=  1 force(s,n)=  (0.053839153918-0j)
actual force: n=  61 MOL[i].f[n]=  -0.068006019648
all forces: n= 

s=  0 force(s,n)=  (-0.068006019648-0j)
s=  1 force(s,n)=  (-0.0682997305558-0j)
actual force: n=  62 MOL[i].f[n]=  0.00806231780057
all forces: n= 

s=  0 force(s,n)=  (0.00806231780057-0j)
s=  1 force(s,n)=  (0.00803829701598-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0761946200412
all forces: n= 

s=  0 force(s,n)=  (-0.0761946200412-0j)
s=  1 force(s,n)=  (-0.0755808366552-0j)
actual force: n=  64 MOL[i].f[n]=  0.0224464974488
all forces: n= 

s=  0 force(s,n)=  (0.0224464974488-0j)
s=  1 force(s,n)=  (0.0243335306469-0j)
actual force: n=  65 MOL[i].f[n]=  -0.00340187340878
all forces: n= 

s=  0 force(s,n)=  (-0.00340187340878-0j)
s=  1 force(s,n)=  (-0.00353559599596-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0377404640156
all forces: n= 

s=  0 force(s,n)=  (-0.0377404640156-0j)
s=  1 force(s,n)=  (-0.0304076559109-0j)
actual force: n=  67 MOL[i].f[n]=  0.0735367724699
all forces: n= 

s=  0 force(s,n)=  (0.0735367724699-0j)
s=  1 force(s,n)=  (0.0664950355137-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0850735196637
all forces: n= 

s=  0 force(s,n)=  (-0.0850735196637-0j)
s=  1 force(s,n)=  (-0.0684003892096-0j)
actual force: n=  69 MOL[i].f[n]=  0.00867009855423
all forces: n= 

s=  0 force(s,n)=  (0.00867009855423-0j)
s=  1 force(s,n)=  (0.00878342451341-0j)
actual force: n=  70 MOL[i].f[n]=  0.00377692454414
all forces: n= 

s=  0 force(s,n)=  (0.00377692454414-0j)
s=  1 force(s,n)=  (0.00345020759832-0j)
actual force: n=  71 MOL[i].f[n]=  0.0322243559829
all forces: n= 

s=  0 force(s,n)=  (0.0322243559829-0j)
s=  1 force(s,n)=  (0.0319731597691-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0151932181336
all forces: n= 

s=  0 force(s,n)=  (-0.0151932181336-0j)
s=  1 force(s,n)=  (-0.0151934033006-0j)
actual force: n=  73 MOL[i].f[n]=  0.0132557171678
all forces: n= 

s=  0 force(s,n)=  (0.0132557171678-0j)
s=  1 force(s,n)=  (0.0132179167465-0j)
actual force: n=  74 MOL[i].f[n]=  0.0030460088598
all forces: n= 

s=  0 force(s,n)=  (0.0030460088598-0j)
s=  1 force(s,n)=  (0.00307074953267-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0483010265272
all forces: n= 

s=  0 force(s,n)=  (-0.0483010265272-0j)
s=  1 force(s,n)=  (-0.0483985361497-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00242602802244
all forces: n= 

s=  0 force(s,n)=  (-0.00242602802244-0j)
s=  1 force(s,n)=  (-0.00287614213342-0j)
actual force: n=  77 MOL[i].f[n]=  0.0294100342731
all forces: n= 

s=  0 force(s,n)=  (0.0294100342731-0j)
s=  1 force(s,n)=  (0.0292825710438-0j)
half  4.17737646757 -8.23062489813 0.102226289649 -113.544020942
end  4.17737646757 -7.20836200164 0.102226289649 0.194022867051
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.17737646757 -7.20836200164 0.102226289649
n= 0 D(0,1,n)=  1.78515456785
n= 1 D(0,1,n)=  -3.64698301275
n= 2 D(0,1,n)=  -4.17946534824
n= 3 D(0,1,n)=  -2.3921588647
n= 4 D(0,1,n)=  4.97300396392
n= 5 D(0,1,n)=  3.45517221416
n= 6 D(0,1,n)=  3.86450644985
n= 7 D(0,1,n)=  1.56157149638
n= 8 D(0,1,n)=  -0.879959088097
n= 9 D(0,1,n)=  -7.72368654208
n= 10 D(0,1,n)=  3.37350319782
n= 11 D(0,1,n)=  -2.46803921442
n= 12 D(0,1,n)=  4.09633362497
n= 13 D(0,1,n)=  1.84943560653
n= 14 D(0,1,n)=  8.61381149463
n= 15 D(0,1,n)=  3.31167830017
n= 16 D(0,1,n)=  6.6411858381
n= 17 D(0,1,n)=  -0.268900223843
n= 18 D(0,1,n)=  -3.01698198332
n= 19 D(0,1,n)=  -3.40594858335
n= 20 D(0,1,n)=  -1.68046533328
n= 21 D(0,1,n)=  1.30420631466
n= 22 D(0,1,n)=  -6.5342500848
n= 23 D(0,1,n)=  -3.06537387749
n= 24 D(0,1,n)=  -0.145870182027
n= 25 D(0,1,n)=  -1.85346073104
n= 26 D(0,1,n)=  1.3978928461
n= 27 D(0,1,n)=  -1.57920725299
n= 28 D(0,1,n)=  -1.39924368239
n= 29 D(0,1,n)=  0.985948221229
n= 30 D(0,1,n)=  1.40449072477
n= 31 D(0,1,n)=  0.00186891807958
n= 32 D(0,1,n)=  -0.723298857764
n= 33 D(0,1,n)=  7.83559564547
n= 34 D(0,1,n)=  1.9477184058
n= 35 D(0,1,n)=  4.49831918587
n= 36 D(0,1,n)=  -2.95858651068
n= 37 D(0,1,n)=  -6.93158054425
n= 38 D(0,1,n)=  2.26654521955
n= 39 D(0,1,n)=  -3.02431525932
n= 40 D(0,1,n)=  6.71113785514
n= 41 D(0,1,n)=  -6.91051687937
n= 42 D(0,1,n)=  1.0325088779
n= 43 D(0,1,n)=  -4.06371562825
n= 44 D(0,1,n)=  -1.37501695115
n= 45 D(0,1,n)=  3.51935244264
n= 46 D(0,1,n)=  5.10653921278
n= 47 D(0,1,n)=  2.05599146413
n= 48 D(0,1,n)=  -4.64666754311
n= 49 D(0,1,n)=  -1.85887380525
n= 50 D(0,1,n)=  -3.35807574308
n= 51 D(0,1,n)=  -1.37371919338
n= 52 D(0,1,n)=  -1.73950905585
n= 53 D(0,1,n)=  -1.31271465715
n= 54 D(0,1,n)=  -5.62061533524
n= 55 D(0,1,n)=  6.88363706557
n= 56 D(0,1,n)=  -2.83899398722
n= 57 D(0,1,n)=  -5.02378491428
n= 58 D(0,1,n)=  -5.83245767427
n= 59 D(0,1,n)=  -0.592671465926
n= 60 D(0,1,n)=  1.0368839866
n= 61 D(0,1,n)=  0.1207439493
n= 62 D(0,1,n)=  -0.377375192215
n= 63 D(0,1,n)=  0.700998098383
n= 64 D(0,1,n)=  -0.781363041119
n= 65 D(0,1,n)=  0.315485728914
n= 66 D(0,1,n)=  4.8797971035
n= 67 D(0,1,n)=  -2.14296820422
n= 68 D(0,1,n)=  7.42802728018
n= 69 D(0,1,n)=  2.30447501534
n= 70 D(0,1,n)=  0.561263449943
n= 71 D(0,1,n)=  0.0301514745775
n= 72 D(0,1,n)=  0.365487871834
n= 73 D(0,1,n)=  0.306126004178
n= 74 D(0,1,n)=  -0.751254219184
n= 75 D(0,1,n)=  0.0641245571921
n= 76 D(0,1,n)=  0.152619083969
n= 77 D(0,1,n)=  -0.265224090909
v=  [-0.00052651916734455144, 0.00016922027940747929, -7.7752286993686842e-05, -0.00028254323168370299, -0.0002904537067198932, 0.00022030960619005496, -0.00019885175911607981, -9.261138206548843e-05, -0.0012093371123629705, 0.00080293527080478068, -3.0146290641332174e-05, -9.2518535341392727e-05, 0.00043390561422563032, -0.00016611573009623528, 0.00021829637218132725, -0.00080368866712077485, -0.000600690882391912, 0.00017141505181547673, -0.0010397342675982203, -0.0010809914207623912, -0.0024069816159881258, -0.00080142301134605691, 0.0026127825129891136, 0.00060124113062733141, 0.0016121847678220692, -0.0012363409490730145, -0.0001880071310594148, -5.4043700958337785e-05, -0.0007360182009366129, 0.00018359840540196735, 0.0020179050035274097, 0.0021907520076166385, -0.0016463973389864667, 0.00050186220749884054, -4.6036017189150725e-06, 0.00053914894324374129, 0.00031429615294846242, 0.0023264664217690543, 0.00080407701713094851, 0.00033094700478645281, 0.00063557635048038387, 0.00050747464206908285, 0.00074959549284183248, -0.0015548568232539345, -0.0016541361506503417, -0.00021312365798277567, -0.00094807228925753004, 0.00068457287266991034, 2.4196452325002517e-05, 0.00067613879142997728, 5.2130881732022868e-05, -0.0011575246332054907, -0.00058198330429042641, -0.00082507297865541435, -3.2205235231403571e-05, 0.0002787956073674457, 0.00046271181295579967, 0.0020252198669822303, 2.6424045062759706e-05, 0.0044725717964560693, 0.00019153233920746947, 4.3552042678216808e-05, -0.00036840701749565478, -0.00035372802006221305, 0.0032878108495219905, -0.001717534036982774, 0.00036702550116191458, 0.00023196196130456992, -0.00029439957897312859, -0.00067826731775906719, 0.0010987123358716802, 0.00016578105599521437, -6.3651815589188922e-05, -0.00028011134923768867, -9.8335731460090292e-05, 0.0013200022184877639, 0.00019210424986086362, -0.00045218840322915017]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999691
Pold_max = 1.9997928
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9997928
den_err = 1.9990798
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999908
Pold_max = 1.9999691
den_err = 1.9998721
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999999
Pold_max = 1.9999995
den_err = 1.9999965
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999901
Pold_max = 1.9999908
den_err = 1.9999968
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999999
Pold_max = 1.9999999
den_err = 1.9999954
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999901
Pold_max = 1.9999901
den_err = 1.9999954
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999756
Pold_max = 1.9999999
den_err = 0.39999907
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999184
Pold_max = 1.6005713
den_err = 0.31999223
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9256669
Pold_max = 1.5844952
den_err = 0.25598235
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.5959361
Pold_max = 1.4939748
den_err = 0.18982757
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5682546
Pold_max = 1.4320991
den_err = 0.13047513
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5492613
Pold_max = 1.3727835
den_err = 0.10736241
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5363344
Pold_max = 1.3519900
den_err = 0.087398715
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5275620
Pold_max = 1.3659944
den_err = 0.070768742
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5216165
Pold_max = 1.3916989
den_err = 0.057134811
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5175975
Pold_max = 1.4188715
den_err = 0.046047425
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5148977
Pold_max = 1.4394205
den_err = 0.037071482
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5131058
Pold_max = 1.4550559
den_err = 0.029824241
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5119409
Pold_max = 1.4670243
den_err = 0.023982444
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5112099
Pold_max = 1.4762406
den_err = 0.019278543
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5107784
Pold_max = 1.4833807
den_err = 0.015493548
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5105529
Pold_max = 1.4889465
den_err = 0.012449379
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5104676
Pold_max = 1.4933129
den_err = 0.010230843
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5104762
Pold_max = 1.4967609
den_err = 0.0084930641
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5105459
Pold_max = 1.4995022
den_err = 0.0070716251
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5106539
Pold_max = 1.5016970
den_err = 0.0059067606
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5107841
Pold_max = 1.5034668
den_err = 0.0049501705
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5109252
Pold_max = 1.5049042
den_err = 0.0041628253
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5110697
Pold_max = 1.5060802
den_err = 0.0035131808
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5112122
Pold_max = 1.5070492
den_err = 0.0029757314
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5113496
Pold_max = 1.5078533
den_err = 0.0025298421
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5114796
Pold_max = 1.5085251
den_err = 0.0021588054
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5116010
Pold_max = 1.5090900
den_err = 0.0018490813
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5117134
Pold_max = 1.5095679
den_err = 0.0015896855
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5118166
Pold_max = 1.5099745
den_err = 0.0013716962
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5119107
Pold_max = 1.5103223
den_err = 0.0011878572
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5119961
Pold_max = 1.5106212
den_err = 0.0010322582
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5120732
Pold_max = 1.5108791
den_err = 0.00090007728
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5121427
Pold_max = 1.5111025
den_err = 0.00078737356
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5122050
Pold_max = 1.5112966
den_err = 0.00069091982
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5122608
Pold_max = 1.5114658
den_err = 0.00060806777
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5123106
Pold_max = 1.5116137
den_err = 0.00053663923
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5123549
Pold_max = 1.5117431
den_err = 0.00047483829
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5123943
Pold_max = 1.5118566
den_err = 0.00042118037
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5124293
Pold_max = 1.5119562
den_err = 0.00037443487
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5124602
Pold_max = 1.5120439
den_err = 0.00033357869
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5124875
Pold_max = 1.5121209
den_err = 0.00029775867
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5125117
Pold_max = 1.5121888
den_err = 0.00026626105
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5125329
Pold_max = 1.5122485
den_err = 0.00023848670
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5125516
Pold_max = 1.5123012
den_err = 0.00021393099
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5125679
Pold_max = 1.5123475
den_err = 0.00019216737
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5125822
Pold_max = 1.5123883
den_err = 0.00017283403
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5125947
Pold_max = 1.5124242
den_err = 0.00015562291
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5126056
Pold_max = 1.5124558
den_err = 0.00014027078
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5126151
Pold_max = 1.5124836
den_err = 0.00012655191
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5126233
Pold_max = 1.5125080
den_err = 0.00011427203
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5126304
Pold_max = 1.5125294
den_err = 0.00010326331
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5126365
Pold_max = 1.5125482
den_err = 9.3380313e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5126417
Pold_max = 1.5125646
den_err = 8.4496549e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5126462
Pold_max = 1.5125790
den_err = 7.6501662e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5126499
Pold_max = 1.5125915
den_err = 6.9299066e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5126532
Pold_max = 1.5126025
den_err = 6.3257009e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5126559
Pold_max = 1.5126120
den_err = 5.7741011e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5126581
Pold_max = 1.5126202
den_err = 5.2693835e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5126600
Pold_max = 1.5126273
den_err = 4.8078256e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5126615
Pold_max = 1.5126335
den_err = 4.3859436e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5126627
Pold_max = 1.5126388
den_err = 4.0004905e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5126636
Pold_max = 1.5126433
den_err = 3.6484497e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5126644
Pold_max = 1.5126472
den_err = 3.3270267e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5126649
Pold_max = 1.5126505
den_err = 3.0336388e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5126653
Pold_max = 1.5126533
den_err = 2.7659038e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5126656
Pold_max = 1.5126556
den_err = 2.5216285e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5126657
Pold_max = 1.5126575
den_err = 2.2987961e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5126658
Pold_max = 1.5126592
den_err = 2.0955550e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5126657
Pold_max = 1.5126605
den_err = 1.9102065e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5126656
Pold_max = 1.5126615
den_err = 1.7411940e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5126654
Pold_max = 1.5126624
den_err = 1.5870924e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5126652
Pold_max = 1.5126630
den_err = 1.4539616e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5126649
Pold_max = 1.5126635
den_err = 1.3543990e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5126647
Pold_max = 1.5126638
den_err = 1.2618079e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5126643
Pold_max = 1.5126641
den_err = 1.1756848e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5126640
Pold_max = 1.5126642
den_err = 1.0955636e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5126637
Pold_max = 1.5126642
den_err = 1.0210137e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5126633
Pold_max = 1.5126642
den_err = 9.5163620e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 5.6780000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Derivative couplings computations for all atoms, time = 3.0890000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -509.65237
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 2.8550000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -509.94877
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.5570000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  15.179
actual force: n=  0 MOL[i].f[n]=  -0.00500618074846
all forces: n= 

s=  0 force(s,n)=  (-0.00500618074846-0j)
s=  1 force(s,n)=  (0.0395848210591-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0672909190305
all forces: n= 

s=  0 force(s,n)=  (-0.0672909190305-0j)
s=  1 force(s,n)=  (-0.0407747299844-0j)
actual force: n=  2 MOL[i].f[n]=  -0.105834864167
all forces: n= 

s=  0 force(s,n)=  (-0.105834864167-0j)
s=  1 force(s,n)=  (-0.094054650672-0j)
actual force: n=  3 MOL[i].f[n]=  0.110385872538
all forces: n= 

s=  0 force(s,n)=  (0.110385872538-0j)
s=  1 force(s,n)=  (0.0602151383233-0j)
actual force: n=  4 MOL[i].f[n]=  0.268911882074
all forces: n= 

s=  0 force(s,n)=  (0.268911882074-0j)
s=  1 force(s,n)=  (0.249292981436-0j)
actual force: n=  5 MOL[i].f[n]=  0.0497943837036
all forces: n= 

s=  0 force(s,n)=  (0.0497943837036-0j)
s=  1 force(s,n)=  (0.0903582817878-0j)
actual force: n=  6 MOL[i].f[n]=  -0.173289262509
all forces: n= 

s=  0 force(s,n)=  (-0.173289262509-0j)
s=  1 force(s,n)=  (-0.167937072983-0j)
actual force: n=  7 MOL[i].f[n]=  -0.117981303219
all forces: n= 

s=  0 force(s,n)=  (-0.117981303219-0j)
s=  1 force(s,n)=  (-0.0732651098538-0j)
actual force: n=  8 MOL[i].f[n]=  0.097819891624
all forces: n= 

s=  0 force(s,n)=  (0.097819891624-0j)
s=  1 force(s,n)=  (0.125771916375-0j)
actual force: n=  9 MOL[i].f[n]=  0.0729371293529
all forces: n= 

s=  0 force(s,n)=  (0.0729371293529-0j)
s=  1 force(s,n)=  (0.0157452714511-0j)
actual force: n=  10 MOL[i].f[n]=  0.0114323183948
all forces: n= 

s=  0 force(s,n)=  (0.0114323183948-0j)
s=  1 force(s,n)=  (-0.0204117817411-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0252996274379
all forces: n= 

s=  0 force(s,n)=  (-0.0252996274379-0j)
s=  1 force(s,n)=  (-0.0402871135316-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0326067892803
all forces: n= 

s=  0 force(s,n)=  (-0.0326067892803-0j)
s=  1 force(s,n)=  (0.0103907643612-0j)
actual force: n=  13 MOL[i].f[n]=  0.053554238646
all forces: n= 

s=  0 force(s,n)=  (0.053554238646-0j)
s=  1 force(s,n)=  (0.0638264895567-0j)
actual force: n=  14 MOL[i].f[n]=  0.0749772301315
all forces: n= 

s=  0 force(s,n)=  (0.0749772301315-0j)
s=  1 force(s,n)=  (0.0507614389538-0j)
actual force: n=  15 MOL[i].f[n]=  0.0051209445875
all forces: n= 

s=  0 force(s,n)=  (0.0051209445875-0j)
s=  1 force(s,n)=  (-0.010656843745-0j)
actual force: n=  16 MOL[i].f[n]=  0.0551772053295
all forces: n= 

s=  0 force(s,n)=  (0.0551772053295-0j)
s=  1 force(s,n)=  (0.00706365010577-0j)
actual force: n=  17 MOL[i].f[n]=  0.0620905101088
all forces: n= 

s=  0 force(s,n)=  (0.0620905101088-0j)
s=  1 force(s,n)=  (0.0346782203783-0j)
actual force: n=  18 MOL[i].f[n]=  -0.0148803115657
all forces: n= 

s=  0 force(s,n)=  (-0.0148803115657-0j)
s=  1 force(s,n)=  (-0.0161835291133-0j)
actual force: n=  19 MOL[i].f[n]=  -0.0145598592595
all forces: n= 

s=  0 force(s,n)=  (-0.0145598592595-0j)
s=  1 force(s,n)=  (-0.0128269564726-0j)
actual force: n=  20 MOL[i].f[n]=  0.00182461767613
all forces: n= 

s=  0 force(s,n)=  (0.00182461767613-0j)
s=  1 force(s,n)=  (0.00114143415712-0j)
actual force: n=  21 MOL[i].f[n]=  0.0331221154049
all forces: n= 

s=  0 force(s,n)=  (0.0331221154049-0j)
s=  1 force(s,n)=  (0.0280123201011-0j)
actual force: n=  22 MOL[i].f[n]=  -0.10557301701
all forces: n= 

s=  0 force(s,n)=  (-0.10557301701-0j)
s=  1 force(s,n)=  (-0.099724892141-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0646773580979
all forces: n= 

s=  0 force(s,n)=  (-0.0646773580979-0j)
s=  1 force(s,n)=  (-0.0633456409548-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0519568063441
all forces: n= 

s=  0 force(s,n)=  (-0.0519568063441-0j)
s=  1 force(s,n)=  (-0.0393851065743-0j)
actual force: n=  25 MOL[i].f[n]=  -0.043512761989
all forces: n= 

s=  0 force(s,n)=  (-0.043512761989-0j)
s=  1 force(s,n)=  (-0.0521967390913-0j)
actual force: n=  26 MOL[i].f[n]=  0.005307269603
all forces: n= 

s=  0 force(s,n)=  (0.005307269603-0j)
s=  1 force(s,n)=  (0.0175422573889-0j)
actual force: n=  27 MOL[i].f[n]=  0.0175294330253
all forces: n= 

s=  0 force(s,n)=  (0.0175294330253-0j)
s=  1 force(s,n)=  (0.0155136216611-0j)
actual force: n=  28 MOL[i].f[n]=  -0.011792816034
all forces: n= 

s=  0 force(s,n)=  (-0.011792816034-0j)
s=  1 force(s,n)=  (-0.0114138487865-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0219068213373
all forces: n= 

s=  0 force(s,n)=  (-0.0219068213373-0j)
s=  1 force(s,n)=  (-0.0248421911044-0j)
actual force: n=  30 MOL[i].f[n]=  0.0194304470113
all forces: n= 

s=  0 force(s,n)=  (0.0194304470113-0j)
s=  1 force(s,n)=  (0.0183509979458-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00150614195043
all forces: n= 

s=  0 force(s,n)=  (-0.00150614195043-0j)
s=  1 force(s,n)=  (0.00158021650741-0j)
actual force: n=  32 MOL[i].f[n]=  -0.0162015487459
all forces: n= 

s=  0 force(s,n)=  (-0.0162015487459-0j)
s=  1 force(s,n)=  (-0.0223597174001-0j)
actual force: n=  33 MOL[i].f[n]=  0.0203919280454
all forces: n= 

s=  0 force(s,n)=  (0.0203919280454-0j)
s=  1 force(s,n)=  (0.129297380342-0j)
actual force: n=  34 MOL[i].f[n]=  0.0133603813651
all forces: n= 

s=  0 force(s,n)=  (0.0133603813651-0j)
s=  1 force(s,n)=  (0.0213787801396-0j)
actual force: n=  35 MOL[i].f[n]=  0.00705660490147
all forces: n= 

s=  0 force(s,n)=  (0.00705660490147-0j)
s=  1 force(s,n)=  (0.0878872356005-0j)
actual force: n=  36 MOL[i].f[n]=  0.0175368681366
all forces: n= 

s=  0 force(s,n)=  (0.0175368681366-0j)
s=  1 force(s,n)=  (0.00223189757471-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0466298753427
all forces: n= 

s=  0 force(s,n)=  (-0.0466298753427-0j)
s=  1 force(s,n)=  (-0.0529935865935-0j)
actual force: n=  38 MOL[i].f[n]=  -0.025553002457
all forces: n= 

s=  0 force(s,n)=  (-0.025553002457-0j)
s=  1 force(s,n)=  (-0.0226708296257-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0895209642022
all forces: n= 

s=  0 force(s,n)=  (-0.0895209642022-0j)
s=  1 force(s,n)=  (-0.193546458514-0j)
actual force: n=  40 MOL[i].f[n]=  0.00105680223787
all forces: n= 

s=  0 force(s,n)=  (0.00105680223787-0j)
s=  1 force(s,n)=  (0.0013377674177-0j)
actual force: n=  41 MOL[i].f[n]=  0.0574927865866
all forces: n= 

s=  0 force(s,n)=  (0.0574927865866-0j)
s=  1 force(s,n)=  (-0.0349754564819-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0721388822637
all forces: n= 

s=  0 force(s,n)=  (-0.0721388822637-0j)
s=  1 force(s,n)=  (-0.0575190981359-0j)
actual force: n=  43 MOL[i].f[n]=  0.0520987342621
all forces: n= 

s=  0 force(s,n)=  (0.0520987342621-0j)
s=  1 force(s,n)=  (0.0514673145234-0j)
actual force: n=  44 MOL[i].f[n]=  0.0272755936699
all forces: n= 

s=  0 force(s,n)=  (0.0272755936699-0j)
s=  1 force(s,n)=  (0.0252860182362-0j)
actual force: n=  45 MOL[i].f[n]=  0.166973615714
all forces: n= 

s=  0 force(s,n)=  (0.166973615714-0j)
s=  1 force(s,n)=  (0.191241778684-0j)
actual force: n=  46 MOL[i].f[n]=  -0.11698950088
all forces: n= 

s=  0 force(s,n)=  (-0.11698950088-0j)
s=  1 force(s,n)=  (-0.0952897851018-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0615526243948
all forces: n= 

s=  0 force(s,n)=  (-0.0615526243948-0j)
s=  1 force(s,n)=  (-0.0724424482127-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0370133327805
all forces: n= 

s=  0 force(s,n)=  (-0.0370133327805-0j)
s=  1 force(s,n)=  (-0.049162759786-0j)
actual force: n=  49 MOL[i].f[n]=  0.0325160999164
all forces: n= 

s=  0 force(s,n)=  (0.0325160999164-0j)
s=  1 force(s,n)=  (0.0322296356797-0j)
actual force: n=  50 MOL[i].f[n]=  0.077071106941
all forces: n= 

s=  0 force(s,n)=  (0.077071106941-0j)
s=  1 force(s,n)=  (0.0792650867585-0j)
actual force: n=  51 MOL[i].f[n]=  0.0740422095069
all forces: n= 

s=  0 force(s,n)=  (0.0740422095069-0j)
s=  1 force(s,n)=  (0.0752150064669-0j)
actual force: n=  52 MOL[i].f[n]=  0.0580547466988
all forces: n= 

s=  0 force(s,n)=  (0.0580547466988-0j)
s=  1 force(s,n)=  (0.0531630264393-0j)
actual force: n=  53 MOL[i].f[n]=  -0.111070813994
all forces: n= 

s=  0 force(s,n)=  (-0.111070813994-0j)
s=  1 force(s,n)=  (-0.0989357029133-0j)
actual force: n=  54 MOL[i].f[n]=  0.0528281569443
all forces: n= 

s=  0 force(s,n)=  (0.0528281569443-0j)
s=  1 force(s,n)=  (0.0538050854549-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0618389364504
all forces: n= 

s=  0 force(s,n)=  (-0.0618389364504-0j)
s=  1 force(s,n)=  (-0.0594882919004-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0252799991284
all forces: n= 

s=  0 force(s,n)=  (-0.0252799991284-0j)
s=  1 force(s,n)=  (-0.039248795462-0j)
actual force: n=  57 MOL[i].f[n]=  0.000820941414141
all forces: n= 

s=  0 force(s,n)=  (0.000820941414141-0j)
s=  1 force(s,n)=  (0.00197409453164-0j)
actual force: n=  58 MOL[i].f[n]=  0.00867365041138
all forces: n= 

s=  0 force(s,n)=  (0.00867365041138-0j)
s=  1 force(s,n)=  (0.00739013378629-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0179469471652
all forces: n= 

s=  0 force(s,n)=  (-0.0179469471652-0j)
s=  1 force(s,n)=  (-0.018824431579-0j)
actual force: n=  60 MOL[i].f[n]=  0.0470066863898
all forces: n= 

s=  0 force(s,n)=  (0.0470066863898-0j)
s=  1 force(s,n)=  (0.0507587040785-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0693276140133
all forces: n= 

s=  0 force(s,n)=  (-0.0693276140133-0j)
s=  1 force(s,n)=  (-0.0706519399163-0j)
actual force: n=  62 MOL[i].f[n]=  0.0227751643679
all forces: n= 

s=  0 force(s,n)=  (0.0227751643679-0j)
s=  1 force(s,n)=  (0.0220082894127-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0731804678515
all forces: n= 

s=  0 force(s,n)=  (-0.0731804678515-0j)
s=  1 force(s,n)=  (-0.0728750047023-0j)
actual force: n=  64 MOL[i].f[n]=  0.015580163369
all forces: n= 

s=  0 force(s,n)=  (0.015580163369-0j)
s=  1 force(s,n)=  (0.0171308322287-0j)
actual force: n=  65 MOL[i].f[n]=  -0.000659630670633
all forces: n= 

s=  0 force(s,n)=  (-0.000659630670633-0j)
s=  1 force(s,n)=  (-0.000895238455282-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0347285021889
all forces: n= 

s=  0 force(s,n)=  (-0.0347285021889-0j)
s=  1 force(s,n)=  (-0.0315056104506-0j)
actual force: n=  67 MOL[i].f[n]=  0.0713321774554
all forces: n= 

s=  0 force(s,n)=  (0.0713321774554-0j)
s=  1 force(s,n)=  (0.0688652781909-0j)
actual force: n=  68 MOL[i].f[n]=  -0.083034053942
all forces: n= 

s=  0 force(s,n)=  (-0.083034053942-0j)
s=  1 force(s,n)=  (-0.0767208272236-0j)
actual force: n=  69 MOL[i].f[n]=  0.0179908507445
all forces: n= 

s=  0 force(s,n)=  (0.0179908507445-0j)
s=  1 force(s,n)=  (0.0182051007596-0j)
actual force: n=  70 MOL[i].f[n]=  0.0028671823814
all forces: n= 

s=  0 force(s,n)=  (0.0028671823814-0j)
s=  1 force(s,n)=  (0.00263613106247-0j)
actual force: n=  71 MOL[i].f[n]=  0.0363333338927
all forces: n= 

s=  0 force(s,n)=  (0.0363333338927-0j)
s=  1 force(s,n)=  (0.0361333679631-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0154151776318
all forces: n= 

s=  0 force(s,n)=  (-0.0154151776318-0j)
s=  1 force(s,n)=  (-0.015429282678-0j)
actual force: n=  73 MOL[i].f[n]=  0.0150780505862
all forces: n= 

s=  0 force(s,n)=  (0.0150780505862-0j)
s=  1 force(s,n)=  (0.0151131148074-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00041156283398
all forces: n= 

s=  0 force(s,n)=  (-0.00041156283398-0j)
s=  1 force(s,n)=  (-0.000511437037675-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0563805214485
all forces: n= 

s=  0 force(s,n)=  (-0.0563805214485-0j)
s=  1 force(s,n)=  (-0.056341216113-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00269088794852
all forces: n= 

s=  0 force(s,n)=  (-0.00269088794852-0j)
s=  1 force(s,n)=  (-0.00343769029822-0j)
actual force: n=  77 MOL[i].f[n]=  0.0396103611652
all forces: n= 

s=  0 force(s,n)=  (0.0396103611652-0j)
s=  1 force(s,n)=  (0.0392809336416-0j)
half  4.17172560294 -6.18609910516 0.110385872538 -113.537818382
end  4.17172560294 -5.08224037978 0.110385872538 0.187852411107
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.17172560294 -5.08224037978 0.110385872538
n= 0 D(0,1,n)=  1.7377917212
n= 1 D(0,1,n)=  0.675398037734
n= 2 D(0,1,n)=  -0.0793299497453
n= 3 D(0,1,n)=  -1.97584272814
n= 4 D(0,1,n)=  3.89830543538
n= 5 D(0,1,n)=  1.80357284646
n= 6 D(0,1,n)=  2.0801609484
n= 7 D(0,1,n)=  -1.31412986751
n= 8 D(0,1,n)=  0.252390857076
n= 9 D(0,1,n)=  -2.0765726863
n= 10 D(0,1,n)=  0.144345891013
n= 11 D(0,1,n)=  -1.94945889176
n= 12 D(0,1,n)=  -0.277064989352
n= 13 D(0,1,n)=  -4.74729039018
n= 14 D(0,1,n)=  4.57711943048
n= 15 D(0,1,n)=  -1.77013060086
n= 16 D(0,1,n)=  1.27231606107
n= 17 D(0,1,n)=  -3.95896601802
n= 18 D(0,1,n)=  -0.371919534581
n= 19 D(0,1,n)=  0.124248098174
n= 20 D(0,1,n)=  1.55649790329
n= 21 D(0,1,n)=  -0.796711340478
n= 22 D(0,1,n)=  -3.57831956106
n= 23 D(0,1,n)=  -1.11112501309
n= 24 D(0,1,n)=  0.0652398857622
n= 25 D(0,1,n)=  0.883773984386
n= 26 D(0,1,n)=  -0.814599467474
n= 27 D(0,1,n)=  1.19170820791
n= 28 D(0,1,n)=  1.47129089069
n= 29 D(0,1,n)=  -0.393224849183
n= 30 D(0,1,n)=  1.02124135295
n= 31 D(0,1,n)=  -0.197770913682
n= 32 D(0,1,n)=  0.00680788455637
n= 33 D(0,1,n)=  3.13375041256
n= 34 D(0,1,n)=  3.75276828726
n= 35 D(0,1,n)=  5.44037026167
n= 36 D(0,1,n)=  0.577603880564
n= 37 D(0,1,n)=  -4.47174107537
n= 38 D(0,1,n)=  0.000574015016352
n= 39 D(0,1,n)=  -5.90752121094
n= 40 D(0,1,n)=  5.37455440659
n= 41 D(0,1,n)=  -3.18072223935
n= 42 D(0,1,n)=  0.454986383574
n= 43 D(0,1,n)=  -2.25238234269
n= 44 D(0,1,n)=  -0.454063183493
n= 45 D(0,1,n)=  2.09318898729
n= 46 D(0,1,n)=  -0.480861886434
n= 47 D(0,1,n)=  -0.416483695911
n= 48 D(0,1,n)=  0.361828399243
n= 49 D(0,1,n)=  6.62787207507
n= 50 D(0,1,n)=  -2.35881098867
n= 51 D(0,1,n)=  -0.277997440818
n= 52 D(0,1,n)=  -0.905338830671
n= 53 D(0,1,n)=  1.83745730426
n= 54 D(0,1,n)=  -2.54925546475
n= 55 D(0,1,n)=  -4.43913395714
n= 56 D(0,1,n)=  -0.0292687363461
n= 57 D(0,1,n)=  1.22481369956
n= 58 D(0,1,n)=  -3.43566153851
n= 59 D(0,1,n)=  1.65803921198
n= 60 D(0,1,n)=  -1.27654980266
n= 61 D(0,1,n)=  -0.472785685841
n= 62 D(0,1,n)=  -1.07281428852
n= 63 D(0,1,n)=  0.251179078143
n= 64 D(0,1,n)=  -0.0186473207908
n= 65 D(0,1,n)=  0.139976403038
n= 66 D(0,1,n)=  0.621981311808
n= 67 D(0,1,n)=  2.20582032522
n= 68 D(0,1,n)=  -1.71592355576
n= 69 D(0,1,n)=  2.02716021194
n= 70 D(0,1,n)=  -0.0502835259064
n= 71 D(0,1,n)=  -0.00362279436561
n= 72 D(0,1,n)=  0.482563313118
n= 73 D(0,1,n)=  -0.144326363954
n= 74 D(0,1,n)=  0.263529747122
n= 75 D(0,1,n)=  -0.0456319951694
n= 76 D(0,1,n)=  0.0779797671375
n= 77 D(0,1,n)=  0.00207780674439
v=  [-0.00053109220267107007, 0.00010775151402676946, -0.00017443009327549838, -0.00018170817996900597, -4.4808653487480263e-05, 0.00026579567374941242, -0.00035714766551272971, -0.00020038469162024099, -0.0011199808061267444, 0.00086956172436393128, -1.9703120785802026e-05, -0.00011562918512303751, 0.00040412003380902361, -0.00011719511825283467, 0.00028678641265415301, -0.00079901079756701748, -0.00055028772639957113, 0.00022813335873169961, -0.0012017074075104824, -0.0012394764168946165, -0.0023871205362763709, -0.00044088667385280632, 0.001463613493265429, -0.00010277603501250117, 0.0010466316188707896, -0.001709980136968287, -0.00013023716312824079, 0.00013676529490521527, -0.00086438375517934346, -5.4858741266424153e-05, 0.0022294066578049413, 0.0021743575564798084, -0.0018227522298246656, 0.00051783542586880649, 5.8617298856262208e-06, 0.00054467645838556357, 0.00050518608047239364, 0.0018188972563244891, 0.00052593095655569856, 0.00026082426275290477, 0.00063640415513337373, 0.00055250936525969745, -3.564083896431192e-05, -0.00098775877986826549, -0.0013572395749189244, -6.0596955168152777e-05, -0.0010549396093241948, 0.00062834591244992897, -9.6144080618949463e-06, 0.00070584152911965436, 0.0001225336323326487, -0.0010898887133811426, -0.00052895157793740816, -0.00092653370923300739, 1.6052117045718164e-05, 0.00022230710742075519, 0.00043961909320047569, 0.0020341558666046185, 0.00012083728267723871, 0.0042772181325666011, 0.00023447190696272339, -1.9777198497119387e-05, -0.00034760240886181536, -0.00115030207738562, 0.0034574019209231326, -0.00172471415887961, 0.0003353017829569743, 0.00029712232682310241, -0.00037024934969861437, -0.00048243576061025449, 0.001129921798856699, 0.00056127171142160263, -0.00023144700672418666, -0.00011598580748266059, -0.00010281561914231432, 0.00070629664864389589, 0.00016281376301528723, -2.1027097052828038e-05]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999702
Pold_max = 1.9997794
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9997794
den_err = 1.9991132
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999906
Pold_max = 1.9999702
den_err = 1.9998805
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999995
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999899
Pold_max = 1.9999906
den_err = 1.9999966
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999953
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999899
Pold_max = 1.9999899
den_err = 1.9999953
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999751
Pold_max = 1.9999998
den_err = 0.39999906
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999168
Pold_max = 1.6005889
den_err = 0.31999206
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9357104
Pold_max = 1.5861653
den_err = 0.25598200
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6025941
Pold_max = 1.4953859
den_err = 0.19189259
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5748358
Pold_max = 1.4331728
den_err = 0.13085184
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5558629
Pold_max = 1.3737740
den_err = 0.10774371
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5430106
Pold_max = 1.3561016
den_err = 0.087728994
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5343334
Pold_max = 1.3687369
den_err = 0.071040691
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5284848
Pold_max = 1.3960994
den_err = 0.057354492
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5245555
Pold_max = 1.4237462
den_err = 0.046223718
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5219346
Pold_max = 1.4446939
den_err = 0.037212842
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5202102
Pold_max = 1.4606662
den_err = 0.029937838
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5191022
Pold_max = 1.4729199
den_err = 0.024074087
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5184185
Pold_max = 1.4823780
den_err = 0.019352841
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5180261
Pold_max = 1.4897228
den_err = 0.015554125
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5178329
Pold_max = 1.4954619
den_err = 0.012499073
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5177739
Pold_max = 1.4999748
den_err = 0.010122033
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5178040
Pold_max = 1.5035464
den_err = 0.0084036945
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5178913
Pold_max = 1.5063919
den_err = 0.0069978200
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5180135
Pold_max = 1.5086743
den_err = 0.0058454513
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5181551
Pold_max = 1.5105177
den_err = 0.0048989234
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5183055
Pold_max = 1.5120169
den_err = 0.0041197075
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5184573
Pold_max = 1.5132445
den_err = 0.0034766547
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5186057
Pold_max = 1.5142567
den_err = 0.0029445722
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5187476
Pold_max = 1.5150968
den_err = 0.0025030726
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5188812
Pold_max = 1.5157986
den_err = 0.0021356442
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5190054
Pold_max = 1.5163884
den_err = 0.0018289027
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5191199
Pold_max = 1.5168870
den_err = 0.0015719870
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5192245
Pold_max = 1.5173107
den_err = 0.0013560733
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5193197
Pold_max = 1.5176725
den_err = 0.0011739833
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5194057
Pold_max = 1.5179829
den_err = 0.0010198685
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5194832
Pold_max = 1.5182503
den_err = 0.00088895648
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5195528
Pold_max = 1.5184813
den_err = 0.00077734551
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5196151
Pold_max = 1.5186817
den_err = 0.00068183982
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5196706
Pold_max = 1.5188559
den_err = 0.00059981623
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5197200
Pold_max = 1.5190078
den_err = 0.00052911666
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5197640
Pold_max = 1.5191403
den_err = 0.00046796140
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5198029
Pold_max = 1.5192563
den_err = 0.00041487891
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5198373
Pold_max = 1.5193578
den_err = 0.00036864912
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5198676
Pold_max = 1.5194468
den_err = 0.00032825752
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5198943
Pold_max = 1.5195249
den_err = 0.00029285794
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5199178
Pold_max = 1.5195934
den_err = 0.00026174234
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5199384
Pold_max = 1.5196536
den_err = 0.00023431635
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5199565
Pold_max = 1.5197065
den_err = 0.00021007926
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5199722
Pold_max = 1.5197529
den_err = 0.00018860785
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5199859
Pold_max = 1.5197936
den_err = 0.00016954306
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5199978
Pold_max = 1.5198293
den_err = 0.00015257921
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5200081
Pold_max = 1.5198606
den_err = 0.00013745511
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5200170
Pold_max = 1.5198881
den_err = 0.00012394679
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5200247
Pold_max = 1.5199121
den_err = 0.00011186150
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5200312
Pold_max = 1.5199331
den_err = 0.00010103277
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5200368
Pold_max = 1.5199514
den_err = 9.1316361e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5200416
Pold_max = 1.5199674
den_err = 8.2586847e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5200456
Pold_max = 1.5199813
den_err = 7.4734833e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5200490
Pold_max = 1.5199933
den_err = 6.7664602e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5200518
Pold_max = 1.5200038
den_err = 6.1616427e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5200541
Pold_max = 1.5200128
den_err = 5.6232793e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5200560
Pold_max = 1.5200206
den_err = 5.1307080e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5200575
Pold_max = 1.5200273
den_err = 4.6803004e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5200587
Pold_max = 1.5200330
den_err = 4.2686580e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5200596
Pold_max = 1.5200379
den_err = 3.8926112e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5200602
Pold_max = 1.5200421
den_err = 3.5492135e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5200607
Pold_max = 1.5200456
den_err = 3.2357346e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5200610
Pold_max = 1.5200485
den_err = 2.9496498e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5200612
Pold_max = 1.5200509
den_err = 2.6886301e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5200612
Pold_max = 1.5200530
den_err = 2.4505304e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5200611
Pold_max = 1.5200546
den_err = 2.2333785e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5200609
Pold_max = 1.5200559
den_err = 2.0353630e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5200607
Pold_max = 1.5200570
den_err = 1.8548222e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5200604
Pold_max = 1.5200577
den_err = 1.7295531e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5200601
Pold_max = 1.5200583
den_err = 1.6134612e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5200597
Pold_max = 1.5200588
den_err = 1.5053272e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5200593
Pold_max = 1.5200590
den_err = 1.4045884e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5200589
Pold_max = 1.5200591
den_err = 1.3107238e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5200584
Pold_max = 1.5200592
den_err = 1.2232506e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5200580
Pold_max = 1.5200591
den_err = 1.1417212e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5200575
Pold_max = 1.5200590
den_err = 1.0657205e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5200571
Pold_max = 1.5200588
den_err = 9.9486371e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 7.4570000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 4.2440000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -509.94808
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.9470000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -510.24523
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.6970000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  19.345
actual force: n=  0 MOL[i].f[n]=  -0.0182476725369
all forces: n= 

s=  0 force(s,n)=  (-0.0182476725369-0j)
s=  1 force(s,n)=  (0.0295685907482-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0798567035591
all forces: n= 

s=  0 force(s,n)=  (-0.0798567035591-0j)
s=  1 force(s,n)=  (-0.0535931683945-0j)
actual force: n=  2 MOL[i].f[n]=  -0.104152994838
all forces: n= 

s=  0 force(s,n)=  (-0.104152994838-0j)
s=  1 force(s,n)=  (-0.0950647989585-0j)
actual force: n=  3 MOL[i].f[n]=  0.111180896928
all forces: n= 

s=  0 force(s,n)=  (0.111180896928-0j)
s=  1 force(s,n)=  (0.0574665721585-0j)
actual force: n=  4 MOL[i].f[n]=  0.277673678559
all forces: n= 

s=  0 force(s,n)=  (0.277673678559-0j)
s=  1 force(s,n)=  (0.25565475861-0j)
actual force: n=  5 MOL[i].f[n]=  0.0484687389436
all forces: n= 

s=  0 force(s,n)=  (0.0484687389436-0j)
s=  1 force(s,n)=  (0.0933287520817-0j)
actual force: n=  6 MOL[i].f[n]=  -0.17859985631
all forces: n= 

s=  0 force(s,n)=  (-0.17859985631-0j)
s=  1 force(s,n)=  (-0.172531380367-0j)
actual force: n=  7 MOL[i].f[n]=  -0.105908090867
all forces: n= 

s=  0 force(s,n)=  (-0.105908090867-0j)
s=  1 force(s,n)=  (-0.0587011947954-0j)
actual force: n=  8 MOL[i].f[n]=  0.12263602713
all forces: n= 

s=  0 force(s,n)=  (0.12263602713-0j)
s=  1 force(s,n)=  (0.149501886737-0j)
actual force: n=  9 MOL[i].f[n]=  0.0542701522571
all forces: n= 

s=  0 force(s,n)=  (0.0542701522571-0j)
s=  1 force(s,n)=  (-0.00422262260521-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0171955959596
all forces: n= 

s=  0 force(s,n)=  (-0.0171955959596-0j)
s=  1 force(s,n)=  (-0.049295207208-0j)
actual force: n=  11 MOL[i].f[n]=  -0.0131504496274
all forces: n= 

s=  0 force(s,n)=  (-0.0131504496274-0j)
s=  1 force(s,n)=  (-0.0286230334648-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0390512213132
all forces: n= 

s=  0 force(s,n)=  (-0.0390512213132-0j)
s=  1 force(s,n)=  (0.00502939168199-0j)
actual force: n=  13 MOL[i].f[n]=  0.0252508702652
all forces: n= 

s=  0 force(s,n)=  (0.0252508702652-0j)
s=  1 force(s,n)=  (0.0361798860581-0j)
actual force: n=  14 MOL[i].f[n]=  0.0534908436708
all forces: n= 

s=  0 force(s,n)=  (0.0534908436708-0j)
s=  1 force(s,n)=  (0.0286498831444-0j)
actual force: n=  15 MOL[i].f[n]=  0.0541193903612
all forces: n= 

s=  0 force(s,n)=  (0.0541193903612-0j)
s=  1 force(s,n)=  (0.0376348510273-0j)
actual force: n=  16 MOL[i].f[n]=  0.0751479773775
all forces: n= 

s=  0 force(s,n)=  (0.0751479773775-0j)
s=  1 force(s,n)=  (0.0264355744592-0j)
actual force: n=  17 MOL[i].f[n]=  0.0259149405161
all forces: n= 

s=  0 force(s,n)=  (0.0259149405161-0j)
s=  1 force(s,n)=  (-0.000324911733409-0j)
actual force: n=  18 MOL[i].f[n]=  -0.00252751947018
all forces: n= 

s=  0 force(s,n)=  (-0.00252751947018-0j)
s=  1 force(s,n)=  (-0.00392992595036-0j)
actual force: n=  19 MOL[i].f[n]=  -0.00235768712677
all forces: n= 

s=  0 force(s,n)=  (-0.00235768712677-0j)
s=  1 force(s,n)=  (-0.000691512399117-0j)
actual force: n=  20 MOL[i].f[n]=  0.00253489750675
all forces: n= 

s=  0 force(s,n)=  (0.00253489750675-0j)
s=  1 force(s,n)=  (0.00186041449487-0j)
actual force: n=  21 MOL[i].f[n]=  0.0336444443801
all forces: n= 

s=  0 force(s,n)=  (0.0336444443801-0j)
s=  1 force(s,n)=  (0.0279150485714-0j)
actual force: n=  22 MOL[i].f[n]=  -0.114012820719
all forces: n= 

s=  0 force(s,n)=  (-0.114012820719-0j)
s=  1 force(s,n)=  (-0.107048672989-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0672891076417
all forces: n= 

s=  0 force(s,n)=  (-0.0672891076417-0j)
s=  1 force(s,n)=  (-0.0658594142743-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0449725967763
all forces: n= 

s=  0 force(s,n)=  (-0.0449725967763-0j)
s=  1 force(s,n)=  (-0.0318662958992-0j)
actual force: n=  25 MOL[i].f[n]=  -0.0237114109275
all forces: n= 

s=  0 force(s,n)=  (-0.0237114109275-0j)
s=  1 force(s,n)=  (-0.0335144601118-0j)
actual force: n=  26 MOL[i].f[n]=  -0.00258651062543
all forces: n= 

s=  0 force(s,n)=  (-0.00258651062543-0j)
s=  1 force(s,n)=  (0.0107612428769-0j)
actual force: n=  27 MOL[i].f[n]=  0.0197408806994
all forces: n= 

s=  0 force(s,n)=  (0.0197408806994-0j)
s=  1 force(s,n)=  (0.0175269572712-0j)
actual force: n=  28 MOL[i].f[n]=  -0.0018925465769
all forces: n= 

s=  0 force(s,n)=  (-0.0018925465769-0j)
s=  1 force(s,n)=  (-0.00163906310159-0j)
actual force: n=  29 MOL[i].f[n]=  -0.0145669851977
all forces: n= 

s=  0 force(s,n)=  (-0.0145669851977-0j)
s=  1 force(s,n)=  (-0.0179084026795-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0149582053834
all forces: n= 

s=  0 force(s,n)=  (-0.0149582053834-0j)
s=  1 force(s,n)=  (-0.0155256371782-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00385668245686
all forces: n= 

s=  0 force(s,n)=  (-0.00385668245686-0j)
s=  1 force(s,n)=  (-0.000646682679882-0j)
actual force: n=  32 MOL[i].f[n]=  0.0205337604311
all forces: n= 

s=  0 force(s,n)=  (0.0205337604311-0j)
s=  1 force(s,n)=  (0.0133960872043-0j)
actual force: n=  33 MOL[i].f[n]=  0.0174077085646
all forces: n= 

s=  0 force(s,n)=  (0.0174077085646-0j)
s=  1 force(s,n)=  (0.12723023938-0j)
actual force: n=  34 MOL[i].f[n]=  0.0346750891068
all forces: n= 

s=  0 force(s,n)=  (0.0346750891068-0j)
s=  1 force(s,n)=  (0.0434109014825-0j)
actual force: n=  35 MOL[i].f[n]=  -0.00458006395192
all forces: n= 

s=  0 force(s,n)=  (-0.00458006395192-0j)
s=  1 force(s,n)=  (0.0771333136389-0j)
actual force: n=  36 MOL[i].f[n]=  0.0228409847214
all forces: n= 

s=  0 force(s,n)=  (0.0228409847214-0j)
s=  1 force(s,n)=  (0.00771717323428-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0682560210518
all forces: n= 

s=  0 force(s,n)=  (-0.0682560210518-0j)
s=  1 force(s,n)=  (-0.0746971488667-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0294549759283
all forces: n= 

s=  0 force(s,n)=  (-0.0294549759283-0j)
s=  1 force(s,n)=  (-0.0264457191008-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0770091689264
all forces: n= 

s=  0 force(s,n)=  (-0.0770091689264-0j)
s=  1 force(s,n)=  (-0.180029109104-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0135062818571
all forces: n= 

s=  0 force(s,n)=  (-0.0135062818571-0j)
s=  1 force(s,n)=  (-0.014925188016-0j)
actual force: n=  41 MOL[i].f[n]=  0.0552448265274
all forces: n= 

s=  0 force(s,n)=  (0.0552448265274-0j)
s=  1 force(s,n)=  (-0.0406017563887-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0809313891973
all forces: n= 

s=  0 force(s,n)=  (-0.0809313891973-0j)
s=  1 force(s,n)=  (-0.0671210468761-0j)
actual force: n=  43 MOL[i].f[n]=  0.0617062203266
all forces: n= 

s=  0 force(s,n)=  (0.0617062203266-0j)
s=  1 force(s,n)=  (0.0620271691777-0j)
actual force: n=  44 MOL[i].f[n]=  0.0319750635258
all forces: n= 

s=  0 force(s,n)=  (0.0319750635258-0j)
s=  1 force(s,n)=  (0.0301800750484-0j)
actual force: n=  45 MOL[i].f[n]=  0.15398959479
all forces: n= 

s=  0 force(s,n)=  (0.15398959479-0j)
s=  1 force(s,n)=  (0.177302439266-0j)
actual force: n=  46 MOL[i].f[n]=  -0.103032290444
all forces: n= 

s=  0 force(s,n)=  (-0.103032290444-0j)
s=  1 force(s,n)=  (-0.082774455142-0j)
actual force: n=  47 MOL[i].f[n]=  -0.0941096537628
all forces: n= 

s=  0 force(s,n)=  (-0.0941096537628-0j)
s=  1 force(s,n)=  (-0.100433881542-0j)
actual force: n=  48 MOL[i].f[n]=  -0.0147879880465
all forces: n= 

s=  0 force(s,n)=  (-0.0147879880465-0j)
s=  1 force(s,n)=  (-0.0253338249992-0j)
actual force: n=  49 MOL[i].f[n]=  0.0301718217477
all forces: n= 

s=  0 force(s,n)=  (0.0301718217477-0j)
s=  1 force(s,n)=  (0.0306694527241-0j)
actual force: n=  50 MOL[i].f[n]=  0.150772599047
all forces: n= 

s=  0 force(s,n)=  (0.150772599047-0j)
s=  1 force(s,n)=  (0.152231613231-0j)
actual force: n=  51 MOL[i].f[n]=  0.0873379870725
all forces: n= 

s=  0 force(s,n)=  (0.0873379870725-0j)
s=  1 force(s,n)=  (0.0874101225151-0j)
actual force: n=  52 MOL[i].f[n]=  0.0565544028613
all forces: n= 

s=  0 force(s,n)=  (0.0565544028613-0j)
s=  1 force(s,n)=  (0.0534569899938-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0899481568257
all forces: n= 

s=  0 force(s,n)=  (-0.0899481568257-0j)
s=  1 force(s,n)=  (-0.0804887730356-0j)
actual force: n=  54 MOL[i].f[n]=  0.046167345844
all forces: n= 

s=  0 force(s,n)=  (0.046167345844-0j)
s=  1 force(s,n)=  (0.0479380918692-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0562634725755
all forces: n= 

s=  0 force(s,n)=  (-0.0562634725755-0j)
s=  1 force(s,n)=  (-0.0553116012237-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0428652065086
all forces: n= 

s=  0 force(s,n)=  (-0.0428652065086-0j)
s=  1 force(s,n)=  (-0.0530129234156-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0234848681714
all forces: n= 

s=  0 force(s,n)=  (-0.0234848681714-0j)
s=  1 force(s,n)=  (-0.0225923004219-0j)
actual force: n=  58 MOL[i].f[n]=  0.00760995404732
all forces: n= 

s=  0 force(s,n)=  (0.00760995404732-0j)
s=  1 force(s,n)=  (0.00641647962264-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0937205686416
all forces: n= 

s=  0 force(s,n)=  (-0.0937205686416-0j)
s=  1 force(s,n)=  (-0.0944895918877-0j)
actual force: n=  60 MOL[i].f[n]=  0.0377426994165
all forces: n= 

s=  0 force(s,n)=  (0.0377426994165-0j)
s=  1 force(s,n)=  (0.0418357096421-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0694641091591
all forces: n= 

s=  0 force(s,n)=  (-0.0694641091591-0j)
s=  1 force(s,n)=  (-0.071229975321-0j)
actual force: n=  62 MOL[i].f[n]=  0.034193946411
all forces: n= 

s=  0 force(s,n)=  (0.034193946411-0j)
s=  1 force(s,n)=  (0.0332984207791-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0614991061977
all forces: n= 

s=  0 force(s,n)=  (-0.0614991061977-0j)
s=  1 force(s,n)=  (-0.0613705247748-0j)
actual force: n=  64 MOL[i].f[n]=  0.00731780368864
all forces: n= 

s=  0 force(s,n)=  (0.00731780368864-0j)
s=  1 force(s,n)=  (0.00873674323253-0j)
actual force: n=  65 MOL[i].f[n]=  0.00305237832683
all forces: n= 

s=  0 force(s,n)=  (0.00305237832683-0j)
s=  1 force(s,n)=  (0.00275614031585-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0349462109134
all forces: n= 

s=  0 force(s,n)=  (-0.0349462109134-0j)
s=  1 force(s,n)=  (-0.0329518132396-0j)
actual force: n=  67 MOL[i].f[n]=  0.067521983554
all forces: n= 

s=  0 force(s,n)=  (0.067521983554-0j)
s=  1 force(s,n)=  (0.0663079589082-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0677338626414
all forces: n= 

s=  0 force(s,n)=  (-0.0677338626414-0j)
s=  1 force(s,n)=  (-0.0644615805308-0j)
actual force: n=  69 MOL[i].f[n]=  0.0235884125646
all forces: n= 

s=  0 force(s,n)=  (0.0235884125646-0j)
s=  1 force(s,n)=  (0.0238414126651-0j)
actual force: n=  70 MOL[i].f[n]=  0.00198521333542
all forces: n= 

s=  0 force(s,n)=  (0.00198521333542-0j)
s=  1 force(s,n)=  (0.00172678086654-0j)
actual force: n=  71 MOL[i].f[n]=  0.0382496559993
all forces: n= 

s=  0 force(s,n)=  (0.0382496559993-0j)
s=  1 force(s,n)=  (0.0380397343033-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0147435906693
all forces: n= 

s=  0 force(s,n)=  (-0.0147435906693-0j)
s=  1 force(s,n)=  (-0.0147566358431-0j)
actual force: n=  73 MOL[i].f[n]=  0.0162019141582
all forces: n= 

s=  0 force(s,n)=  (0.0162019141582-0j)
s=  1 force(s,n)=  (0.0162586010612-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00234022111835
all forces: n= 

s=  0 force(s,n)=  (-0.00234022111835-0j)
s=  1 force(s,n)=  (-0.00248427426816-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0562711036866
all forces: n= 

s=  0 force(s,n)=  (-0.0562711036866-0j)
s=  1 force(s,n)=  (-0.0561854827717-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00250321574694
all forces: n= 

s=  0 force(s,n)=  (-0.00250321574694-0j)
s=  1 force(s,n)=  (-0.00321296594767-0j)
actual force: n=  77 MOL[i].f[n]=  0.0394310792725
all forces: n= 

s=  0 force(s,n)=  (0.0394310792725-0j)
s=  1 force(s,n)=  (0.0390614974247-0j)
half  4.16809143934 -3.9783816544 0.111180896928 -113.528917229
end  4.16809143934 -2.86657268513 0.111180896928 0.179160439236
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.16809143934 -2.86657268513 0.111180896928
n= 0 D(0,1,n)=  1.49865605478
n= 1 D(0,1,n)=  0.744964690745
n= 2 D(0,1,n)=  -0.0320424598042
n= 3 D(0,1,n)=  -1.09548272949
n= 4 D(0,1,n)=  2.52819878852
n= 5 D(0,1,n)=  0.933638820696
n= 6 D(0,1,n)=  1.39884074647
n= 7 D(0,1,n)=  -1.08337428325
n= 8 D(0,1,n)=  0.106763829571
n= 9 D(0,1,n)=  -1.2669056178
n= 10 D(0,1,n)=  1.46125287328
n= 11 D(0,1,n)=  -2.78889026962
n= 12 D(0,1,n)=  0.884499845979
n= 13 D(0,1,n)=  -0.921162878731
n= 14 D(0,1,n)=  3.86824145268
n= 15 D(0,1,n)=  -0.669442843403
n= 16 D(0,1,n)=  0.403870206639
n= 17 D(0,1,n)=  -3.53170753259
n= 18 D(0,1,n)=  -0.333111905616
n= 19 D(0,1,n)=  0.0967313456761
n= 20 D(0,1,n)=  1.16557935598
n= 21 D(0,1,n)=  -0.700611413369
n= 22 D(0,1,n)=  -2.50577544773
n= 23 D(0,1,n)=  -0.738323380794
n= 24 D(0,1,n)=  -0.0715794014546
n= 25 D(0,1,n)=  -0.490114392475
n= 26 D(0,1,n)=  0.419980035644
n= 27 D(0,1,n)=  -0.871458256239
n= 28 D(0,1,n)=  -1.02938371118
n= 29 D(0,1,n)=  0.364456886764
n= 30 D(0,1,n)=  0.34057877039
n= 31 D(0,1,n)=  -0.107668770776
n= 32 D(0,1,n)=  0.143860950517
n= 33 D(0,1,n)=  2.22109968151
n= 34 D(0,1,n)=  2.59110804633
n= 35 D(0,1,n)=  1.8381542144
n= 36 D(0,1,n)=  0.419715270021
n= 37 D(0,1,n)=  -2.81964889083
n= 38 D(0,1,n)=  0.0172952042981
n= 39 D(0,1,n)=  -2.27476116304
n= 40 D(0,1,n)=  3.15092345245
n= 41 D(0,1,n)=  -3.33970133656
n= 42 D(0,1,n)=  0.526182643859
n= 43 D(0,1,n)=  -1.85773980512
n= 44 D(0,1,n)=  -0.548810620919
n= 45 D(0,1,n)=  0.621888175093
n= 46 D(0,1,n)=  0.713127221402
n= 47 D(0,1,n)=  3.08748233862
n= 48 D(0,1,n)=  -3.62758145864
n= 49 D(0,1,n)=  0.657140954252
n= 50 D(0,1,n)=  2.97668552325
n= 51 D(0,1,n)=  -0.058363561469
n= 52 D(0,1,n)=  0.0782223762963
n= 53 D(0,1,n)=  0.00807830321869
n= 54 D(0,1,n)=  1.94058471677
n= 55 D(0,1,n)=  -0.576764090525
n= 56 D(0,1,n)=  2.11083301954
n= 57 D(0,1,n)=  2.24019566333
n= 58 D(0,1,n)=  -3.22650585001
n= 59 D(0,1,n)=  -4.04246455918
n= 60 D(0,1,n)=  0.946049692953
n= 61 D(0,1,n)=  0.813390989553
n= 62 D(0,1,n)=  -0.291688297289
n= 63 D(0,1,n)=  -0.0613964458102
n= 64 D(0,1,n)=  -0.0022146114953
n= 65 D(0,1,n)=  -0.0471673221402
n= 66 D(0,1,n)=  -3.52025194475
n= 67 D(0,1,n)=  1.30054811951
n= 68 D(0,1,n)=  -2.36731085207
n= 69 D(0,1,n)=  1.46889078763
n= 70 D(0,1,n)=  0.29042631133
n= 71 D(0,1,n)=  0.348004559167
n= 72 D(0,1,n)=  0.107811119471
n= 73 D(0,1,n)=  -0.258568806841
n= 74 D(0,1,n)=  0.333987382966
n= 75 D(0,1,n)=  -0.0640464271876
n= 76 D(0,1,n)=  0.0490161629897
n= 77 D(0,1,n)=  0.00506475364239
v=  [-0.00054776104771099142, 3.480418256096234e-05, -0.00026957154914519467, -8.0146891068067641e-05, 0.00020884010693486611, 0.00031007079415721809, -0.00052029468182258898, -0.00029712938887242128, -0.0010079555092885617, 0.00091913630744782141, -3.5410917154966538e-05, -0.00012764182983710998, 0.00036844760734619698, -9.4129007069454037e-05, 0.00033564911459061362, -0.00074957393213864992, -0.00048164171209619017, 0.00025180608339338154, -0.0012292196180557129, -0.0012651399915560968, -0.0023595280153328414, -7.4664752168979582e-05, 0.00022257667218714795, -0.00083522226091809523, 0.0005571020362620928, -0.0019680803563563798, -0.00015839149615857266, 0.00035164603966611604, -0.00088498424530596479, -0.00021342130369056343, 0.0020665856387223716, 0.0021323773220994773, -0.0015992409386440141, 0.00053147107275832556, 3.3023103202966821e-05, 0.00054108884462536987, 0.00075381165512294348, 0.0010759261163150922, 0.0002053116660200539, 0.00020050214563803164, 0.00062582453809132505, 0.00059578323695884904, -0.0009165841692063164, -0.00031608263825846716, -0.0010091889702465674, 8.0069131869627301e-05, -0.0011490573265318621, 0.00054237882639203655, -2.312290788299755e-05, 0.00073340282058125884, 0.00026026106495189013, -0.0010101073949872813, -0.00047729038247726341, -0.0010086993599331513, 5.8224965787047934e-05, 0.00017091167033838557, 0.00040046267566541677, 0.001778521579557047, 0.00020367211756543887, 0.0032570637688498533, 0.00026894902763066278, -8.3231124967458124e-05, -0.00031636699553023128, -0.0018197237684995566, 0.0035370566805344853, -0.0016914888262235576, 0.00030337919265012171, 0.00035880216453259569, -0.00043212273426550778, -0.00022567438624216987, 0.0011515309725566776, 0.00097762165513127835, -0.0003919319309634213, 6.0373060892270785e-05, -0.00012828907518888018, 9.3782098112699542e-05, 0.00013556610004678045, 0.00040818271429296954]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999711
Pold_max = 1.9997655
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9997655
den_err = 1.9991298
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999905
Pold_max = 1.9999711
den_err = 1.9998871
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999995
den_err = 1.9999962
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999898
Pold_max = 1.9999905
den_err = 1.9999965
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999952
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999898
Pold_max = 1.9999898
den_err = 1.9999952
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999747
Pold_max = 1.9999998
den_err = 0.39999904
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999159
Pold_max = 1.6006048
den_err = 0.31999199
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9441945
Pold_max = 1.5863598
den_err = 0.25598182
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6096420
Pold_max = 1.4954736
den_err = 0.19359141
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5821216
Pold_max = 1.4332963
den_err = 0.13116953
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5633575
Pold_max = 1.3739351
den_err = 0.10799520
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5506875
Pold_max = 1.3580371
den_err = 0.087922130
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5421646
Pold_max = 1.3714010
den_err = 0.071187259
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5364437
Pold_max = 1.4009205
den_err = 0.057465205
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5326185
Pold_max = 1.4291693
den_err = 0.046307222
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5300821
Pold_max = 1.4506242
den_err = 0.037275817
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5284259
Pold_max = 1.4670230
den_err = 0.029985357
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5273729
Pold_max = 1.4796348
den_err = 0.024109970
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5267335
Pold_max = 1.4893931
den_err = 0.019379960
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5263771
Pold_max = 1.4969890
den_err = 0.015574636
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5262128
Pold_max = 1.5029379
den_err = 0.012514594
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5261772
Pold_max = 1.5076258
den_err = 0.010054586
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5262262
Pold_max = 1.5113432
den_err = 0.0082759555
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5263288
Pold_max = 1.5143100
den_err = 0.0068920490
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5264634
Pold_max = 1.5166932
den_err = 0.0057574661
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5266150
Pold_max = 1.5186203
den_err = 0.0048253732
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5267733
Pold_max = 1.5201890
den_err = 0.0040579045
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5269316
Pold_max = 1.5214742
den_err = 0.0034244403
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5270851
Pold_max = 1.5225340
den_err = 0.0029002106
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5272311
Pold_max = 1.5234135
den_err = 0.0024651655
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5273678
Pold_max = 1.5241478
den_err = 0.0021030641
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5274944
Pold_max = 1.5247645
den_err = 0.0018007380
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5276107
Pold_max = 1.5252851
den_err = 0.0015474997
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5277168
Pold_max = 1.5257270
den_err = 0.0013346643
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5278129
Pold_max = 1.5261037
den_err = 0.0011551648
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5278996
Pold_max = 1.5264263
den_err = 0.0010032424
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5279775
Pold_max = 1.5267037
den_err = 0.00087419664
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5280472
Pold_max = 1.5269428
den_err = 0.00076418372
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5281095
Pold_max = 1.5271498
den_err = 0.00067005463
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5281649
Pold_max = 1.5273293
den_err = 0.00058922393
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5282141
Pold_max = 1.5274853
den_err = 0.00051956413
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5282577
Pold_max = 1.5276212
den_err = 0.00045932030
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5282963
Pold_max = 1.5277398
den_err = 0.00040704109
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5283302
Pold_max = 1.5278434
den_err = 0.00036152290
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5283601
Pold_max = 1.5279340
den_err = 0.00032176471
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5283864
Pold_max = 1.5280132
den_err = 0.00028693143
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5284094
Pold_max = 1.5280826
den_err = 0.00025632421
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5284295
Pold_max = 1.5281434
den_err = 0.00022935627
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5284470
Pold_max = 1.5281966
den_err = 0.00020553325
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5284622
Pold_max = 1.5282432
den_err = 0.00018443725
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5284755
Pold_max = 1.5282839
den_err = 0.00016571370
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5284869
Pold_max = 1.5283196
den_err = 0.00014906075
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5284967
Pold_max = 1.5283508
den_err = 0.00013422046
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5285052
Pold_max = 1.5283780
den_err = 0.00012097165
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5285124
Pold_max = 1.5284017
den_err = 0.00010912400
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5285186
Pold_max = 1.5284224
den_err = 9.8513172e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5285238
Pold_max = 1.5284404
den_err = 8.8996758e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5285281
Pold_max = 1.5284560
den_err = 8.0450974e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5285318
Pold_max = 1.5284696
den_err = 7.2767870e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5285348
Pold_max = 1.5284813
den_err = 6.5853017e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5285373
Pold_max = 1.5284914
den_err = 5.9755824e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5285393
Pold_max = 1.5285001
den_err = 5.4527963e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5285409
Pold_max = 1.5285075
den_err = 4.9744716e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5285421
Pold_max = 1.5285139
den_err = 4.5370981e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5285431
Pold_max = 1.5285193
den_err = 4.1373842e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5285437
Pold_max = 1.5285239
den_err = 3.7722572e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5285442
Pold_max = 1.5285277
den_err = 3.4388587e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5285444
Pold_max = 1.5285309
den_err = 3.1345380e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5285445
Pold_max = 1.5285335
den_err = 2.8568431e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5285445
Pold_max = 1.5285357
den_err = 2.6035110e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5285443
Pold_max = 1.5285375
den_err = 2.3724568e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5285441
Pold_max = 1.5285389
den_err = 2.1639828e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5285438
Pold_max = 1.5285400
den_err = 2.0197355e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5285434
Pold_max = 1.5285408
den_err = 1.8852904e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5285429
Pold_max = 1.5285414
den_err = 1.7599618e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5285425
Pold_max = 1.5285418
den_err = 1.6431138e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5285420
Pold_max = 1.5285420
den_err = 1.5341568e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5285415
Pold_max = 1.5285421
den_err = 1.4325436e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5285410
Pold_max = 1.5285421
den_err = 1.3377667e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5285404
Pold_max = 1.5285420
den_err = 1.2493546e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5285399
Pold_max = 1.5285418
den_err = 1.1668698e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5285394
Pold_max = 1.5285415
den_err = 1.0899056e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5285389
Pold_max = 1.5285412
den_err = 1.0180844e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5285383
Pold_max = 1.5285408
den_err = 9.5105510e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.093000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 7.0210000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.9620000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.33036
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.5560000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -510.62900
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.7760000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  18.331
actual force: n=  0 MOL[i].f[n]=  -0.0315222408921
all forces: n= 

s=  0 force(s,n)=  (-0.0315222408921-0j)
s=  1 force(s,n)=  (0.0179498311487-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0901675348982
all forces: n= 

s=  0 force(s,n)=  (-0.0901675348982-0j)
s=  1 force(s,n)=  (-0.0647926586004-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0996490503336
all forces: n= 

s=  0 force(s,n)=  (-0.0996490503336-0j)
s=  1 force(s,n)=  (-0.0929345690132-0j)
actual force: n=  3 MOL[i].f[n]=  0.104094009522
all forces: n= 

s=  0 force(s,n)=  (0.104094009522-0j)
s=  1 force(s,n)=  (0.0484885570481-0j)
actual force: n=  4 MOL[i].f[n]=  0.268012185109
all forces: n= 

s=  0 force(s,n)=  (0.268012185109-0j)
s=  1 force(s,n)=  (0.245080764686-0j)
actual force: n=  5 MOL[i].f[n]=  0.0429396381697
all forces: n= 

s=  0 force(s,n)=  (0.0429396381697-0j)
s=  1 force(s,n)=  (0.0910528120584-0j)
actual force: n=  6 MOL[i].f[n]=  -0.172210184946
all forces: n= 

s=  0 force(s,n)=  (-0.172210184946-0j)
s=  1 force(s,n)=  (-0.166977140632-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0862128440098
all forces: n= 

s=  0 force(s,n)=  (-0.0862128440098-0j)
s=  1 force(s,n)=  (-0.0378167331661-0j)
actual force: n=  8 MOL[i].f[n]=  0.142457792372
all forces: n= 

s=  0 force(s,n)=  (0.142457792372-0j)
s=  1 force(s,n)=  (0.168277956175-0j)
actual force: n=  9 MOL[i].f[n]=  0.0329557193142
all forces: n= 

s=  0 force(s,n)=  (0.0329557193142-0j)
s=  1 force(s,n)=  (-0.0247362746827-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0487069957463
all forces: n= 

s=  0 force(s,n)=  (-0.0487069957463-0j)
s=  1 force(s,n)=  (-0.0803529893343-0j)
actual force: n=  11 MOL[i].f[n]=  0.00220036589248
all forces: n= 

s=  0 force(s,n)=  (0.00220036589248-0j)
s=  1 force(s,n)=  (-0.0142328216437-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0436325786506
all forces: n= 

s=  0 force(s,n)=  (-0.0436325786506-0j)
s=  1 force(s,n)=  (0.000203812280996-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0038333271357
all forces: n= 

s=  0 force(s,n)=  (-0.0038333271357-0j)
s=  1 force(s,n)=  (0.00758682146455-0j)
actual force: n=  14 MOL[i].f[n]=  0.0299267658271
all forces: n= 

s=  0 force(s,n)=  (0.0299267658271-0j)
s=  1 force(s,n)=  (0.00549393474554-0j)
actual force: n=  15 MOL[i].f[n]=  0.0956031887558
all forces: n= 

s=  0 force(s,n)=  (0.0956031887558-0j)
s=  1 force(s,n)=  (0.0788277673002-0j)
actual force: n=  16 MOL[i].f[n]=  0.0940598757372
all forces: n= 

s=  0 force(s,n)=  (0.0940598757372-0j)
s=  1 force(s,n)=  (0.0455026123756-0j)
actual force: n=  17 MOL[i].f[n]=  -0.00400705424453
all forces: n= 

s=  0 force(s,n)=  (-0.00400705424453-0j)
s=  1 force(s,n)=  (-0.0283905967234-0j)
actual force: n=  18 MOL[i].f[n]=  0.0101435386604
all forces: n= 

s=  0 force(s,n)=  (0.0101435386604-0j)
s=  1 force(s,n)=  (0.00861641457682-0j)
actual force: n=  19 MOL[i].f[n]=  0.00984057125973
all forces: n= 

s=  0 force(s,n)=  (0.00984057125973-0j)
s=  1 force(s,n)=  (0.0114968915158-0j)
actual force: n=  20 MOL[i].f[n]=  0.00246136311667
all forces: n= 

s=  0 force(s,n)=  (0.00246136311667-0j)
s=  1 force(s,n)=  (0.00176219698512-0j)
actual force: n=  21 MOL[i].f[n]=  0.0327429612134
all forces: n= 

s=  0 force(s,n)=  (0.0327429612134-0j)
s=  1 force(s,n)=  (0.0267838383221-0j)
actual force: n=  22 MOL[i].f[n]=  -0.112323144205
all forces: n= 

s=  0 force(s,n)=  (-0.112323144205-0j)
s=  1 force(s,n)=  (-0.104759373024-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0636372386475
all forces: n= 

s=  0 force(s,n)=  (-0.0636372386475-0j)
s=  1 force(s,n)=  (-0.062428414899-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0366036765611
all forces: n= 

s=  0 force(s,n)=  (-0.0366036765611-0j)
s=  1 force(s,n)=  (-0.02348608864-0j)
actual force: n=  25 MOL[i].f[n]=  -0.000330835434313
all forces: n= 

s=  0 force(s,n)=  (-0.000330835434313-0j)
s=  1 force(s,n)=  (-0.0112126713817-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0118335868021
all forces: n= 

s=  0 force(s,n)=  (-0.0118335868021-0j)
s=  1 force(s,n)=  (0.00244918671436-0j)
actual force: n=  27 MOL[i].f[n]=  0.0218688553072
all forces: n= 

s=  0 force(s,n)=  (0.0218688553072-0j)
s=  1 force(s,n)=  (0.0194575010939-0j)
actual force: n=  28 MOL[i].f[n]=  0.00880132261375
all forces: n= 

s=  0 force(s,n)=  (0.00880132261375-0j)
s=  1 force(s,n)=  (0.00883179653744-0j)
actual force: n=  29 MOL[i].f[n]=  -0.00653532051083
all forces: n= 

s=  0 force(s,n)=  (-0.00653532051083-0j)
s=  1 force(s,n)=  (-0.0103314326237-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0426964547326
all forces: n= 

s=  0 force(s,n)=  (-0.0426964547326-0j)
s=  1 force(s,n)=  (-0.0426010291605-0j)
actual force: n=  31 MOL[i].f[n]=  -0.00796005218466
all forces: n= 

s=  0 force(s,n)=  (-0.00796005218466-0j)
s=  1 force(s,n)=  (-0.00461623357699-0j)
actual force: n=  32 MOL[i].f[n]=  0.0488591008557
all forces: n= 

s=  0 force(s,n)=  (0.0488591008557-0j)
s=  1 force(s,n)=  (0.0407532379955-0j)
actual force: n=  33 MOL[i].f[n]=  0.0148805199251
all forces: n= 

s=  0 force(s,n)=  (0.0148805199251-0j)
s=  1 force(s,n)=  (0.125719396422-0j)
actual force: n=  34 MOL[i].f[n]=  0.0461763940672
all forces: n= 

s=  0 force(s,n)=  (0.0461763940672-0j)
s=  1 force(s,n)=  (0.0553596933204-0j)
actual force: n=  35 MOL[i].f[n]=  -0.016863955167
all forces: n= 

s=  0 force(s,n)=  (-0.016863955167-0j)
s=  1 force(s,n)=  (0.0653022618755-0j)
actual force: n=  36 MOL[i].f[n]=  0.0248074976206
all forces: n= 

s=  0 force(s,n)=  (0.0248074976206-0j)
s=  1 force(s,n)=  (0.00967126036596-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0787313231363
all forces: n= 

s=  0 force(s,n)=  (-0.0787313231363-0j)
s=  1 force(s,n)=  (-0.0851263241427-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0310996378059
all forces: n= 

s=  0 force(s,n)=  (-0.0310996378059-0j)
s=  1 force(s,n)=  (-0.0279364618118-0j)
actual force: n=  39 MOL[i].f[n]=  -0.071862503695
all forces: n= 

s=  0 force(s,n)=  (-0.071862503695-0j)
s=  1 force(s,n)=  (-0.173912263634-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0204240550054
all forces: n= 

s=  0 force(s,n)=  (-0.0204240550054-0j)
s=  1 force(s,n)=  (-0.0234017716865-0j)
actual force: n=  41 MOL[i].f[n]=  0.0538138202962
all forces: n= 

s=  0 force(s,n)=  (0.0538138202962-0j)
s=  1 force(s,n)=  (-0.0445403317694-0j)
actual force: n=  42 MOL[i].f[n]=  -0.079810447374
all forces: n= 

s=  0 force(s,n)=  (-0.079810447374-0j)
s=  1 force(s,n)=  (-0.0667418756087-0j)
actual force: n=  43 MOL[i].f[n]=  0.0622162050693
all forces: n= 

s=  0 force(s,n)=  (0.0622162050693-0j)
s=  1 force(s,n)=  (0.0631592953097-0j)
actual force: n=  44 MOL[i].f[n]=  0.0349406721152
all forces: n= 

s=  0 force(s,n)=  (0.0349406721152-0j)
s=  1 force(s,n)=  (0.0333879978403-0j)
actual force: n=  45 MOL[i].f[n]=  0.135931646753
all forces: n= 

s=  0 force(s,n)=  (0.135931646753-0j)
s=  1 force(s,n)=  (0.158410146782-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0867682298221
all forces: n= 

s=  0 force(s,n)=  (-0.0867682298221-0j)
s=  1 force(s,n)=  (-0.0669853542688-0j)
actual force: n=  47 MOL[i].f[n]=  -0.129369818924
all forces: n= 

s=  0 force(s,n)=  (-0.129369818924-0j)
s=  1 force(s,n)=  (-0.133012249069-0j)
actual force: n=  48 MOL[i].f[n]=  0.00757467669509
all forces: n= 

s=  0 force(s,n)=  (0.00757467669509-0j)
s=  1 force(s,n)=  (-0.0017322984835-0j)
actual force: n=  49 MOL[i].f[n]=  0.0276224162443
all forces: n= 

s=  0 force(s,n)=  (0.0276224162443-0j)
s=  1 force(s,n)=  (0.0284764755779-0j)
actual force: n=  50 MOL[i].f[n]=  0.215146311168
all forces: n= 

s=  0 force(s,n)=  (0.215146311168-0j)
s=  1 force(s,n)=  (0.216096967323-0j)
actual force: n=  51 MOL[i].f[n]=  0.0918192536438
all forces: n= 

s=  0 force(s,n)=  (0.0918192536438-0j)
s=  1 force(s,n)=  (0.0915644026922-0j)
actual force: n=  52 MOL[i].f[n]=  0.0542865178657
all forces: n= 

s=  0 force(s,n)=  (0.0542865178657-0j)
s=  1 force(s,n)=  (0.0521123434178-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0642064506283
all forces: n= 

s=  0 force(s,n)=  (-0.0642064506283-0j)
s=  1 force(s,n)=  (-0.0561666009093-0j)
actual force: n=  54 MOL[i].f[n]=  0.0406999157525
all forces: n= 

s=  0 force(s,n)=  (0.0406999157525-0j)
s=  1 force(s,n)=  (0.0426765135856-0j)
actual force: n=  55 MOL[i].f[n]=  -0.049711080941
all forces: n= 

s=  0 force(s,n)=  (-0.049711080941-0j)
s=  1 force(s,n)=  (-0.0492782669471-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0584662079889
all forces: n= 

s=  0 force(s,n)=  (-0.0584662079889-0j)
s=  1 force(s,n)=  (-0.0666864255862-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0440941921873
all forces: n= 

s=  0 force(s,n)=  (-0.0440941921873-0j)
s=  1 force(s,n)=  (-0.0433598308575-0j)
actual force: n=  58 MOL[i].f[n]=  0.00593433349558
all forces: n= 

s=  0 force(s,n)=  (0.00593433349558-0j)
s=  1 force(s,n)=  (0.00476823076393-0j)
actual force: n=  59 MOL[i].f[n]=  -0.160970071871
all forces: n= 

s=  0 force(s,n)=  (-0.160970071871-0j)
s=  1 force(s,n)=  (-0.161690577661-0j)
actual force: n=  60 MOL[i].f[n]=  0.025515891361
all forces: n= 

s=  0 force(s,n)=  (0.025515891361-0j)
s=  1 force(s,n)=  (0.0296029421813-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0684288235477
all forces: n= 

s=  0 force(s,n)=  (-0.0684288235477-0j)
s=  1 force(s,n)=  (-0.0705061691468-0j)
actual force: n=  62 MOL[i].f[n]=  0.0417944159967
all forces: n= 

s=  0 force(s,n)=  (0.0417944159967-0j)
s=  1 force(s,n)=  (0.0408576411359-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0413685552366
all forces: n= 

s=  0 force(s,n)=  (-0.0413685552366-0j)
s=  1 force(s,n)=  (-0.0413732427367-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00146044462314
all forces: n= 

s=  0 force(s,n)=  (-0.00146044462314-0j)
s=  1 force(s,n)=  (-6.53674548803e-05-0j)
actual force: n=  65 MOL[i].f[n]=  0.0076192263919
all forces: n= 

s=  0 force(s,n)=  (0.0076192263919-0j)
s=  1 force(s,n)=  (0.00728251888983-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0382131064421
all forces: n= 

s=  0 force(s,n)=  (-0.0382131064421-0j)
s=  1 force(s,n)=  (-0.0368133686243-0j)
actual force: n=  67 MOL[i].f[n]=  0.0621563422721
all forces: n= 

s=  0 force(s,n)=  (0.0621563422721-0j)
s=  1 force(s,n)=  (0.0614392847633-0j)
actual force: n=  68 MOL[i].f[n]=  -0.0398811391196
all forces: n= 

s=  0 force(s,n)=  (-0.0398811391196-0j)
s=  1 force(s,n)=  (-0.0379451630694-0j)
actual force: n=  69 MOL[i].f[n]=  0.0248606051732
all forces: n= 

s=  0 force(s,n)=  (0.0248606051732-0j)
s=  1 force(s,n)=  (0.0251382823654-0j)
actual force: n=  70 MOL[i].f[n]=  0.0012644836357
all forces: n= 

s=  0 force(s,n)=  (0.0012644836357-0j)
s=  1 force(s,n)=  (0.000974362414753-0j)
actual force: n=  71 MOL[i].f[n]=  0.0376938496133
all forces: n= 

s=  0 force(s,n)=  (0.0376938496133-0j)
s=  1 force(s,n)=  (0.0374676220972-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0131446055122
all forces: n= 

s=  0 force(s,n)=  (-0.0131446055122-0j)
s=  1 force(s,n)=  (-0.0131548425425-0j)
actual force: n=  73 MOL[i].f[n]=  0.0165157843698
all forces: n= 

s=  0 force(s,n)=  (0.0165157843698-0j)
s=  1 force(s,n)=  (0.0165799742781-0j)
actual force: n=  74 MOL[i].f[n]=  -0.00238622357027
all forces: n= 

s=  0 force(s,n)=  (-0.00238622357027-0j)
s=  1 force(s,n)=  (-0.00255304644261-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0483397334672
all forces: n= 

s=  0 force(s,n)=  (-0.0483397334672-0j)
s=  1 force(s,n)=  (-0.0482224105627-0j)
actual force: n=  76 MOL[i].f[n]=  -0.00182774105004
all forces: n= 

s=  0 force(s,n)=  (-0.00182774105004-0j)
s=  1 force(s,n)=  (-0.00245463369539-0j)
actual force: n=  77 MOL[i].f[n]=  0.029052433799
all forces: n= 

s=  0 force(s,n)=  (0.029052433799-0j)
s=  1 force(s,n)=  (0.0286643573864-0j)
half  4.16648850152 -1.75476371585 0.104094009522 -113.521481447
end  4.16648850152 -0.713823620632 0.104094009522 0.172904283337
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.16648850152 -0.713823620632 0.104094009522
n= 0 D(0,1,n)=  -0.641960592324
n= 1 D(0,1,n)=  -0.858378749429
n= 2 D(0,1,n)=  -0.95805606212
n= 3 D(0,1,n)=  -0.395434063876
n= 4 D(0,1,n)=  -0.51614851482
n= 5 D(0,1,n)=  0.420995459526
n= 6 D(0,1,n)=  -1.17355703342
n= 7 D(0,1,n)=  -1.67794555467
n= 8 D(0,1,n)=  -2.38750109236
n= 9 D(0,1,n)=  1.26999708221
n= 10 D(0,1,n)=  0.359299123553
n= 11 D(0,1,n)=  -1.59967217763
n= 12 D(0,1,n)=  0.645311576306
n= 13 D(0,1,n)=  -0.721524064645
n= 14 D(0,1,n)=  3.60805283128
n= 15 D(0,1,n)=  -0.547056083675
n= 16 D(0,1,n)=  1.69195224787
n= 17 D(0,1,n)=  -0.1056977652
n= 18 D(0,1,n)=  0.586127428032
n= 19 D(0,1,n)=  0.856589996374
n= 20 D(0,1,n)=  -0.0324609353819
n= 21 D(0,1,n)=  0.860667176849
n= 22 D(0,1,n)=  1.75739178221
n= 23 D(0,1,n)=  0.238550231301
n= 24 D(0,1,n)=  -0.0803805064946
n= 25 D(0,1,n)=  -0.324051341814
n= 26 D(0,1,n)=  0.192873600041
n= 27 D(0,1,n)=  -0.617058096212
n= 28 D(0,1,n)=  -0.712890587753
n= 29 D(0,1,n)=  0.328537840957
n= 30 D(0,1,n)=  -0.00038062730638
n= 31 D(0,1,n)=  -0.122872390205
n= 32 D(0,1,n)=  0.259012865863
n= 33 D(0,1,n)=  3.23005184403
n= 34 D(0,1,n)=  2.56775817143
n= 35 D(0,1,n)=  0.0849414913981
n= 36 D(0,1,n)=  -0.388532173676
n= 37 D(0,1,n)=  -3.38980087544
n= 38 D(0,1,n)=  0.526074197001
n= 39 D(0,1,n)=  -2.56008914114
n= 40 D(0,1,n)=  -0.426639494668
n= 41 D(0,1,n)=  1.24957538158
n= 42 D(0,1,n)=  -0.382394689069
n= 43 D(0,1,n)=  1.43939704315
n= 44 D(0,1,n)=  0.568403940064
n= 45 D(0,1,n)=  3.7667508627
n= 46 D(0,1,n)=  1.86320768586
n= 47 D(0,1,n)=  -2.24410154277
n= 48 D(0,1,n)=  -2.1970513005
n= 49 D(0,1,n)=  0.284742870873
n= 50 D(0,1,n)=  -1.0094327296
n= 51 D(0,1,n)=  0.341276937363
n= 52 D(0,1,n)=  -0.355989056498
n= 53 D(0,1,n)=  -1.35219910954
n= 54 D(0,1,n)=  4.25180793414
n= 55 D(0,1,n)=  -0.753168469013
n= 56 D(0,1,n)=  3.82517465217
n= 57 D(0,1,n)=  -1.80012772547
n= 58 D(0,1,n)=  -2.56271553805
n= 59 D(0,1,n)=  -0.800105008901
n= 60 D(0,1,n)=  -2.43420126839
n= 61 D(0,1,n)=  0.942316989212
n= 62 D(0,1,n)=  1.72385631038
n= 63 D(0,1,n)=  0.149082498044
n= 64 D(0,1,n)=  -0.0489535244182
n= 65 D(0,1,n)=  0.125287553934
n= 66 D(0,1,n)=  -0.888516788706
n= 67 D(0,1,n)=  1.08694799775
n= 68 D(0,1,n)=  -2.46804911751
n= 69 D(0,1,n)=  -1.07185470578
n= 70 D(0,1,n)=  -0.253572677673
n= 71 D(0,1,n)=  -0.250492798279
n= 72 D(0,1,n)=  0.119108068752
n= 73 D(0,1,n)=  -0.148387953272
n= 74 D(0,1,n)=  0.051979359686
n= 75 D(0,1,n)=  -0.0415866123743
n= 76 D(0,1,n)=  0.0234348840906
n= 77 D(0,1,n)=  0.00445262410814
v=  [-0.00057655591717615021, -4.7561865153535984e-05, -0.00036059875138317639, 1.4940683020957575e-05, 0.00045366330690012579, 0.0003492952033675266, -0.00067760487474533362, -0.00037588291397798478, -0.00087782346855979222, 0.00094924062772854488, -7.9903679879373513e-05, -0.00012563184428860728, 0.0003285902123414764, -9.7630666576069459e-05, 0.00036298655289183457, -0.00066224253491674529, -0.00039572009716309133, 0.00024814572801744295, -0.0011188065531547646, -0.0011580247461240082, -0.0023327359209126797, 0.00028174446778120982, -0.0010000679123212026, -0.0015279176600394879, 0.00015866868365802935, -0.0019716815211473946, -0.00028720084281040153, 0.00058968992367690353, -0.00078918128763047761, -0.00028455868403350879, 0.0016018320073478065, 0.0020457316466699787, -0.0010674065113920714, 0.00054312714538147316, 6.9193573417027036e-05, 0.00052787912566871304, 0.0010238428480333259, 0.00021893064538665817, -0.00013320987388841892, 0.00014421146720986917, 0.00060982615432517032, 0.00063793618595910854, -0.0017853259762486285, 0.00036114471978309617, -0.00062885752704109504, 0.00020423968299978747, -0.0012283181842862156, 0.00042420235976958049, -1.6203608350257306e-05, 0.0007586352865340593, 0.00045679245899826781, -0.00092623253875134858, -0.00042770084977205647, -0.0010673505316880639, 9.5403438134448949e-05, 0.00012550169800911123, 0.0003470550885295559, 0.0012985534868914222, 0.00026826771593851473, 0.0015048942757793483, 0.00029225722972018274, -0.00014573934094278272, -0.00027818872143112986, -0.0022700231292161724, 0.0035211596477180839, -0.0016085530612735253, 0.00026847236557451235, 0.00041558060767310631, -0.00046855327227837495, 4.4934885763424312e-05, 0.0011652949575335701, 0.0013879216108999327, -0.0005350117998436033, 0.00024014842652700488, -0.00015426327085693811, -0.0004323989820091679, 0.0001156710222109545, 0.00072442030809159719]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999715
Pold_max = 1.9997477
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9997477
den_err = 1.9991232
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999905
Pold_max = 1.9999715
den_err = 1.9998909
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999995
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999898
Pold_max = 1.9999905
den_err = 1.9999963
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999951
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999898
Pold_max = 1.9999898
den_err = 1.9999951
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999746
Pold_max = 1.9999998
den_err = 0.39999902
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999157
Pold_max = 1.6006184
den_err = 0.31999197
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9507877
Pold_max = 1.5838249
den_err = 0.25598179
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6178472
Pold_max = 1.4930604
den_err = 0.19479044
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5906593
Pold_max = 1.4310655
den_err = 0.13136076
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5721303
Pold_max = 1.3719255
den_err = 0.10810037
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5596314
Pold_max = 1.3585004
den_err = 0.087980335
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5512355
Pold_max = 1.3722662
den_err = 0.071217154
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5456102
Pold_max = 1.4066218
den_err = 0.057477222
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5418579
Pold_max = 1.4355446
den_err = 0.046307792
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5393775
Pold_max = 1.4575577
den_err = 0.037269124
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5377648
Pold_max = 1.4744178
den_err = 0.029974196
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5367457
Pold_max = 1.4874097
den_err = 0.024096232
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5361331
Pold_max = 1.4974807
den_err = 0.019364924
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5357977
Pold_max = 1.5053337
den_err = 0.015559157
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5356501
Pold_max = 1.5114936
den_err = 0.012499239
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5356280
Pold_max = 1.5163544
den_err = 0.010039717
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5356877
Pold_max = 1.5202136
den_err = 0.0081243778
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5357989
Pold_max = 1.5232964
den_err = 0.0067666507
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5359403
Pold_max = 1.5257747
den_err = 0.0056533231
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5360975
Pold_max = 1.5277795
den_err = 0.0047385215
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5362603
Pold_max = 1.5294117
den_err = 0.0039851505
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5364220
Pold_max = 1.5307488
den_err = 0.0033632086
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5365784
Pold_max = 1.5318511
den_err = 0.0028484225
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5367266
Pold_max = 1.5327653
den_err = 0.0024211411
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5368651
Pold_max = 1.5335279
den_err = 0.0020654439
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5369931
Pold_max = 1.5341677
den_err = 0.0017684205
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5371105
Pold_max = 1.5347072
den_err = 0.0015195905
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5372173
Pold_max = 1.5351643
den_err = 0.0013104358
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5373139
Pold_max = 1.5355536
den_err = 0.0011340238
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5374010
Pold_max = 1.5358863
den_err = 0.00098470399
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5374792
Pold_max = 1.5361718
den_err = 0.00085786322
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5375491
Pold_max = 1.5364177
den_err = 0.00074972839
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5376114
Pold_max = 1.5366300
den_err = 0.00065720751
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5376668
Pold_max = 1.5368138
den_err = 0.00057776140
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5377159
Pold_max = 1.5369733
den_err = 0.00050930008
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5377594
Pold_max = 1.5371120
den_err = 0.00045009917
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5377978
Pold_max = 1.5372328
den_err = 0.00039873219
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5378316
Pold_max = 1.5373381
den_err = 0.00035401590
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5378612
Pold_max = 1.5374301
den_err = 0.00031496595
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5378873
Pold_max = 1.5375104
den_err = 0.00028076098
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5379101
Pold_max = 1.5375805
den_err = 0.00025071347
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5379299
Pold_max = 1.5376419
den_err = 0.00022424604
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5379472
Pold_max = 1.5376955
den_err = 0.00020087219
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5379622
Pold_max = 1.5377424
den_err = 0.00018018053
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5379752
Pold_max = 1.5377834
den_err = 0.00016182204
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5379865
Pold_max = 1.5378191
den_err = 0.00014549951
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5379961
Pold_max = 1.5378504
den_err = 0.00013095898
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5380044
Pold_max = 1.5378776
den_err = 0.00011798267
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5380114
Pold_max = 1.5379013
den_err = 0.00010638317
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5380174
Pold_max = 1.5379219
den_err = 9.5998659e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5380224
Pold_max = 1.5379398
den_err = 8.6688934e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5380266
Pold_max = 1.5379553
den_err = 7.8332129e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5380302
Pold_max = 1.5379687
den_err = 7.0821984e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5380330
Pold_max = 1.5379803
den_err = 6.4065562e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5380354
Pold_max = 1.5379903
den_err = 5.7981348e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5380373
Pold_max = 1.5379988
den_err = 5.2848303e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5380388
Pold_max = 1.5380061
den_err = 4.8208588e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5380399
Pold_max = 1.5380124
den_err = 4.3965858e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5380407
Pold_max = 1.5380176
den_err = 4.0088333e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5380413
Pold_max = 1.5380221
den_err = 3.6546309e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5380417
Pold_max = 1.5380258
den_err = 3.3312132e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5380419
Pold_max = 1.5380289
den_err = 3.0360133e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5380419
Pold_max = 1.5380315
den_err = 2.7666556e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5380418
Pold_max = 1.5380335
den_err = 2.5209461e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5380416
Pold_max = 1.5380352
den_err = 2.2980353e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5380413
Pold_max = 1.5380365
den_err = 2.1444954e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5380409
Pold_max = 1.5380375
den_err = 2.0013706e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5380405
Pold_max = 1.5380383
den_err = 1.8679378e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5380400
Pold_max = 1.5380388
den_err = 1.7435254e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5380395
Pold_max = 1.5380391
den_err = 1.6275103e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5380390
Pold_max = 1.5380393
den_err = 1.5193135e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5380385
Pold_max = 1.5380394
den_err = 1.4183975e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5380379
Pold_max = 1.5380393
den_err = 1.3242625e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5380374
Pold_max = 1.5380391
den_err = 1.2364442e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5380368
Pold_max = 1.5380389
den_err = 1.1545110e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5380363
Pold_max = 1.5380386
den_err = 1.0780615e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5380357
Pold_max = 1.5380382
den_err = 1.0067225e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5380352
Pold_max = 1.5380378
den_err = 9.4014664e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Ground state calculations, time = 7.0350000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 4.1030000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -510.79121
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.17200000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.6350000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.09251
Resetting to ground state, time = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.15600000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.7910000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  18.58
actual force: n=  0 MOL[i].f[n]=  -0.0422285517836
all forces: n= 

s=  0 force(s,n)=  (-0.0422285517836-0j)
s=  1 force(s,n)=  (0.00818686723745-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0960473495035
all forces: n= 

s=  0 force(s,n)=  (-0.0960473495035-0j)
s=  1 force(s,n)=  (-0.0716722193191-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0928842197582
all forces: n= 

s=  0 force(s,n)=  (-0.0928842197582-0j)
s=  1 force(s,n)=  (-0.0879591104481-0j)
actual force: n=  3 MOL[i].f[n]=  0.0901684649317
all forces: n= 

s=  0 force(s,n)=  (0.0901684649317-0j)
s=  1 force(s,n)=  (0.0334616495921-0j)
actual force: n=  4 MOL[i].f[n]=  0.239777027339
all forces: n= 

s=  0 force(s,n)=  (0.239777027339-0j)
s=  1 force(s,n)=  (0.2172225717-0j)
actual force: n=  5 MOL[i].f[n]=  0.0323863312631
all forces: n= 

s=  0 force(s,n)=  (0.0323863312631-0j)
s=  1 force(s,n)=  (0.083317682478-0j)
actual force: n=  6 MOL[i].f[n]=  -0.155155927641
all forces: n= 

s=  0 force(s,n)=  (-0.155155927641-0j)
s=  1 force(s,n)=  (-0.151980087507-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0603758489398
all forces: n= 

s=  0 force(s,n)=  (-0.0603758489398-0j)
s=  1 force(s,n)=  (-0.0109707028638-0j)
actual force: n=  8 MOL[i].f[n]=  0.157288671207
all forces: n= 

s=  0 force(s,n)=  (0.157288671207-0j)
s=  1 force(s,n)=  (0.182619554475-0j)
actual force: n=  9 MOL[i].f[n]=  0.0108174304206
all forces: n= 

s=  0 force(s,n)=  (0.0108174304206-0j)
s=  1 force(s,n)=  (-0.0451289262175-0j)
actual force: n=  10 MOL[i].f[n]=  -0.0776745083905
all forces: n= 

s=  0 force(s,n)=  (-0.0776745083905-0j)
s=  1 force(s,n)=  (-0.108874259863-0j)
actual force: n=  11 MOL[i].f[n]=  0.0185476481838
all forces: n= 

s=  0 force(s,n)=  (0.0185476481838-0j)
s=  1 force(s,n)=  (0.00075342263205-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0452646262392
all forces: n= 

s=  0 force(s,n)=  (-0.0452646262392-0j)
s=  1 force(s,n)=  (-0.00206890939902-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0302581118735
all forces: n= 

s=  0 force(s,n)=  (-0.0302581118735-0j)
s=  1 force(s,n)=  (-0.0183306322498-0j)
actual force: n=  14 MOL[i].f[n]=  0.00638501640112
all forces: n= 

s=  0 force(s,n)=  (0.00638501640112-0j)
s=  1 force(s,n)=  (-0.0171823147519-0j)
actual force: n=  15 MOL[i].f[n]=  0.126679101425
all forces: n= 

s=  0 force(s,n)=  (0.126679101425-0j)
s=  1 force(s,n)=  (0.109786942543-0j)
actual force: n=  16 MOL[i].f[n]=  0.109695877567
all forces: n= 

s=  0 force(s,n)=  (0.109695877567-0j)
s=  1 force(s,n)=  (0.0611269173954-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0261093446672
all forces: n= 

s=  0 force(s,n)=  (-0.0261093446672-0j)
s=  1 force(s,n)=  (-0.0486193477841-0j)
actual force: n=  18 MOL[i].f[n]=  0.0205701088961
all forces: n= 

s=  0 force(s,n)=  (0.0205701088961-0j)
s=  1 force(s,n)=  (0.0188752649759-0j)
actual force: n=  19 MOL[i].f[n]=  0.0198463883609
all forces: n= 

s=  0 force(s,n)=  (0.0198463883609-0j)
s=  1 force(s,n)=  (0.0216025732976-0j)
actual force: n=  20 MOL[i].f[n]=  0.00208331863174
all forces: n= 

s=  0 force(s,n)=  (0.00208331863174-0j)
s=  1 force(s,n)=  (0.00127438063382-0j)
actual force: n=  21 MOL[i].f[n]=  0.0302199912551
all forces: n= 

s=  0 force(s,n)=  (0.0302199912551-0j)
s=  1 force(s,n)=  (0.0244018658864-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0995422205341
all forces: n= 

s=  0 force(s,n)=  (-0.0995422205341-0j)
s=  1 force(s,n)=  (-0.0919217124959-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0533556574172
all forces: n= 

s=  0 force(s,n)=  (-0.0533556574172-0j)
s=  1 force(s,n)=  (-0.0526998280961-0j)
actual force: n=  24 MOL[i].f[n]=  -0.028343065714
all forces: n= 

s=  0 force(s,n)=  (-0.028343065714-0j)
s=  1 force(s,n)=  (-0.0154999589575-0j)
actual force: n=  25 MOL[i].f[n]=  0.0217251931943
all forces: n= 

s=  0 force(s,n)=  (0.0217251931943-0j)
s=  1 force(s,n)=  (0.00976247878744-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0201660825133
all forces: n= 

s=  0 force(s,n)=  (-0.0201660825133-0j)
s=  1 force(s,n)=  (-0.00501757317852-0j)
actual force: n=  27 MOL[i].f[n]=  0.0233768284643
all forces: n= 

s=  0 force(s,n)=  (0.0233768284643-0j)
s=  1 force(s,n)=  (0.020741659505-0j)
actual force: n=  28 MOL[i].f[n]=  0.0181319283197
all forces: n= 

s=  0 force(s,n)=  (0.0181319283197-0j)
s=  1 force(s,n)=  (0.0178504933391-0j)
actual force: n=  29 MOL[i].f[n]=  0.000683501201265
all forces: n= 

s=  0 force(s,n)=  (0.000683501201265-0j)
s=  1 force(s,n)=  (-0.00364738564764-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0617722513298
all forces: n= 

s=  0 force(s,n)=  (-0.0617722513298-0j)
s=  1 force(s,n)=  (-0.060971271675-0j)
actual force: n=  31 MOL[i].f[n]=  -0.0127219557878
all forces: n= 

s=  0 force(s,n)=  (-0.0127219557878-0j)
s=  1 force(s,n)=  (-0.00917961003334-0j)
actual force: n=  32 MOL[i].f[n]=  0.0670997657477
all forces: n= 

s=  0 force(s,n)=  (0.0670997657477-0j)
s=  1 force(s,n)=  (0.058064433462-0j)
actual force: n=  33 MOL[i].f[n]=  0.0128291750702
all forces: n= 

s=  0 force(s,n)=  (0.0128291750702-0j)
s=  1 force(s,n)=  (0.124842700388-0j)
actual force: n=  34 MOL[i].f[n]=  0.0480889407829
all forces: n= 

s=  0 force(s,n)=  (0.0480889407829-0j)
s=  1 force(s,n)=  (0.0575160277748-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0295294089767
all forces: n= 

s=  0 force(s,n)=  (-0.0295294089767-0j)
s=  1 force(s,n)=  (0.0524750518695-0j)
actual force: n=  36 MOL[i].f[n]=  0.0236221503428
all forces: n= 

s=  0 force(s,n)=  (0.0236221503428-0j)
s=  1 force(s,n)=  (0.00828789849953-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0782435353215
all forces: n= 

s=  0 force(s,n)=  (-0.0782435353215-0j)
s=  1 force(s,n)=  (-0.0844721479035-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0306809145117
all forces: n= 

s=  0 force(s,n)=  (-0.0306809145117-0j)
s=  1 force(s,n)=  (-0.0274177600105-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0735796735805
all forces: n= 

s=  0 force(s,n)=  (-0.0735796735805-0j)
s=  1 force(s,n)=  (-0.174773968987-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0194163458373
all forces: n= 

s=  0 force(s,n)=  (-0.0194163458373-0j)
s=  1 force(s,n)=  (-0.0238879916049-0j)
actual force: n=  41 MOL[i].f[n]=  0.0534352807691
all forces: n= 

s=  0 force(s,n)=  (0.0534352807691-0j)
s=  1 force(s,n)=  (-0.0466459693801-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0693359746145
all forces: n= 

s=  0 force(s,n)=  (-0.0693359746145-0j)
s=  1 force(s,n)=  (-0.0569026706025-0j)
actual force: n=  43 MOL[i].f[n]=  0.053440554842
all forces: n= 

s=  0 force(s,n)=  (0.053440554842-0j)
s=  1 force(s,n)=  (0.0547346593791-0j)
actual force: n=  44 MOL[i].f[n]=  0.0357249961834
all forces: n= 

s=  0 force(s,n)=  (0.0357249961834-0j)
s=  1 force(s,n)=  (0.0344368453512-0j)
actual force: n=  45 MOL[i].f[n]=  0.114214987964
all forces: n= 

s=  0 force(s,n)=  (0.114214987964-0j)
s=  1 force(s,n)=  (0.136274721866-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0687298595594
all forces: n= 

s=  0 force(s,n)=  (-0.0687298595594-0j)
s=  1 force(s,n)=  (-0.0491677212829-0j)
actual force: n=  47 MOL[i].f[n]=  -0.166204207494
all forces: n= 

s=  0 force(s,n)=  (-0.166204207494-0j)
s=  1 force(s,n)=  (-0.168078526892-0j)
actual force: n=  48 MOL[i].f[n]=  0.0210999577336
all forces: n= 

s=  0 force(s,n)=  (0.0210999577336-0j)
s=  1 force(s,n)=  (0.0126487134856-0j)
actual force: n=  49 MOL[i].f[n]=  0.0233701107355
all forces: n= 

s=  0 force(s,n)=  (0.0233701107355-0j)
s=  1 force(s,n)=  (0.0244617167559-0j)
actual force: n=  50 MOL[i].f[n]=  0.241621432269
all forces: n= 

s=  0 force(s,n)=  (0.241621432269-0j)
s=  1 force(s,n)=  (0.242248696223-0j)
actual force: n=  51 MOL[i].f[n]=  0.0880286605041
all forces: n= 

s=  0 force(s,n)=  (0.0880286605041-0j)
s=  1 force(s,n)=  (0.0875949225579-0j)
actual force: n=  52 MOL[i].f[n]=  0.0507599712789
all forces: n= 

s=  0 force(s,n)=  (0.0507599712789-0j)
s=  1 force(s,n)=  (0.0491403024725-0j)
actual force: n=  53 MOL[i].f[n]=  -0.0343738215331
all forces: n= 

s=  0 force(s,n)=  (-0.0343738215331-0j)
s=  1 force(s,n)=  (-0.0271598011828-0j)
actual force: n=  54 MOL[i].f[n]=  0.0364064295101
all forces: n= 

s=  0 force(s,n)=  (0.0364064295101-0j)
s=  1 force(s,n)=  (0.0384371002329-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0424779603316
all forces: n= 

s=  0 force(s,n)=  (-0.0424779603316-0j)
s=  1 force(s,n)=  (-0.0422142105384-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0712815659192
all forces: n= 

s=  0 force(s,n)=  (-0.0712815659192-0j)
s=  1 force(s,n)=  (-0.0783567208144-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0526554970313
all forces: n= 

s=  0 force(s,n)=  (-0.0526554970313-0j)
s=  1 force(s,n)=  (-0.0519431198563-0j)
actual force: n=  58 MOL[i].f[n]=  0.00515265651235
all forces: n= 

s=  0 force(s,n)=  (0.00515265651235-0j)
s=  1 force(s,n)=  (0.003959221367-0j)
actual force: n=  59 MOL[i].f[n]=  -0.191376327949
all forces: n= 

s=  0 force(s,n)=  (-0.191376327949-0j)
s=  1 force(s,n)=  (-0.192101971707-0j)
actual force: n=  60 MOL[i].f[n]=  0.0110465359856
all forces: n= 

s=  0 force(s,n)=  (0.0110465359856-0j)
s=  1 force(s,n)=  (0.0151566151763-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0663126452412
all forces: n= 

s=  0 force(s,n)=  (-0.0663126452412-0j)
s=  1 force(s,n)=  (-0.0686588914797-0j)
actual force: n=  62 MOL[i].f[n]=  0.0454749499856
all forces: n= 

s=  0 force(s,n)=  (0.0454749499856-0j)
s=  1 force(s,n)=  (0.0444977860526-0j)
actual force: n=  63 MOL[i].f[n]=  -0.0140616584289
all forces: n= 

s=  0 force(s,n)=  (-0.0140616584289-0j)
s=  1 force(s,n)=  (-0.0141798231138-0j)
actual force: n=  64 MOL[i].f[n]=  -0.00976355699724
all forces: n= 

s=  0 force(s,n)=  (-0.00976355699724-0j)
s=  1 force(s,n)=  (-0.00832631020248-0j)
actual force: n=  65 MOL[i].f[n]=  0.0128494600719
all forces: n= 

s=  0 force(s,n)=  (0.0128494600719-0j)
s=  1 force(s,n)=  (0.012481537683-0j)
actual force: n=  66 MOL[i].f[n]=  -0.042671974461
all forces: n= 

s=  0 force(s,n)=  (-0.042671974461-0j)
s=  1 force(s,n)=  (-0.041668514684-0j)
actual force: n=  67 MOL[i].f[n]=  0.0554280385323
all forces: n= 

s=  0 force(s,n)=  (0.0554280385323-0j)
s=  1 force(s,n)=  (0.0549561191598-0j)
actual force: n=  68 MOL[i].f[n]=  -0.00334229762994
all forces: n= 

s=  0 force(s,n)=  (-0.00334229762994-0j)
s=  1 force(s,n)=  (-0.00218034188597-0j)
actual force: n=  69 MOL[i].f[n]=  0.0216839135933
all forces: n= 

s=  0 force(s,n)=  (0.0216839135933-0j)
s=  1 force(s,n)=  (0.0219765789262-0j)
actual force: n=  70 MOL[i].f[n]=  0.000837575358478
all forces: n= 

s=  0 force(s,n)=  (0.000837575358478-0j)
s=  1 force(s,n)=  (0.000520260890245-0j)
actual force: n=  71 MOL[i].f[n]=  0.0346764918924
all forces: n= 

s=  0 force(s,n)=  (0.0346764918924-0j)
s=  1 force(s,n)=  (0.0344372340982-0j)
actual force: n=  72 MOL[i].f[n]=  -0.0106820579275
all forces: n= 

s=  0 force(s,n)=  (-0.0106820579275-0j)
s=  1 force(s,n)=  (-0.0106906210531-0j)
actual force: n=  73 MOL[i].f[n]=  0.0160251545404
all forces: n= 

s=  0 force(s,n)=  (0.0160251545404-0j)
s=  1 force(s,n)=  (0.0160955022435-0j)
actual force: n=  74 MOL[i].f[n]=  -0.000576180299055
all forces: n= 

s=  0 force(s,n)=  (-0.000576180299055-0j)
s=  1 force(s,n)=  (-0.000751647522968-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0350124773447
all forces: n= 

s=  0 force(s,n)=  (-0.0350124773447-0j)
s=  1 force(s,n)=  (-0.0348656288192-0j)
actual force: n=  76 MOL[i].f[n]=  -0.000715519047125
all forces: n= 

s=  0 force(s,n)=  (-0.000715519047125-0j)
s=  1 force(s,n)=  (-0.00127243472563-0j)
actual force: n=  77 MOL[i].f[n]=  0.0116231648614
all forces: n= 

s=  0 force(s,n)=  (0.0116231648614-0j)
s=  1 force(s,n)=  (0.0112116743436-0j)
half  4.16678731518 0.327116474586 0.0901684649317 -113.524612908
end  4.16678731518 1.2288011239 0.0901684649317 0.17623577462
Hopping probability matrix = 

      1.0000000      0.0000000
      0.0000000      1.0000000
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.16678731518 1.2288011239 0.0901684649317
n= 0 D(0,1,n)=  -0.434128943002
n= 1 D(0,1,n)=  0.804212880008
n= 2 D(0,1,n)=  1.9144729533
n= 3 D(0,1,n)=  1.08827390665
n= 4 D(0,1,n)=  -0.609678991874
n= 5 D(0,1,n)=  -1.46643042358
n= 6 D(0,1,n)=  -0.290181349581
n= 7 D(0,1,n)=  -0.897742366041
n= 8 D(0,1,n)=  1.31845248193
n= 9 D(0,1,n)=  -1.05401171065
n= 10 D(0,1,n)=  1.74180219078
n= 11 D(0,1,n)=  -3.51586900362
n= 12 D(0,1,n)=  1.51295653569
n= 13 D(0,1,n)=  -1.45953974656
n= 14 D(0,1,n)=  3.08753000826
n= 15 D(0,1,n)=  -0.467688277016
n= 16 D(0,1,n)=  0.355035115969
n= 17 D(0,1,n)=  -1.58090327497
n= 18 D(0,1,n)=  0.127819816618
n= 19 D(0,1,n)=  0.288509657125
n= 20 D(0,1,n)=  -0.553035432923
n= 21 D(0,1,n)=  0.811181652207
n= 22 D(0,1,n)=  1.8117078847
n= 23 D(0,1,n)=  0.298111333731
n= 24 D(0,1,n)=  -0.155506663989
n= 25 D(0,1,n)=  -0.239708714906
n= 26 D(0,1,n)=  0.0689153791063
n= 27 D(0,1,n)=  -0.464545727903
n= 28 D(0,1,n)=  -0.502600042488
n= 29 D(0,1,n)=  0.36977793699
n= 30 D(0,1,n)=  0.286326025712
n= 31 D(0,1,n)=  0.0626003740589
n= 32 D(0,1,n)=  -0.69119979776
n= 33 D(0,1,n)=  1.82329270577
n= 34 D(0,1,n)=  -3.23462905463
n= 35 D(0,1,n)=  1.15343039805
n= 36 D(0,1,n)=  -1.27519892854
n= 37 D(0,1,n)=  0.651867349738
n= 38 D(0,1,n)=  1.24070143101
n= 39 D(0,1,n)=  -1.59007840299
n= 40 D(0,1,n)=  -0.803062814313
n= 41 D(0,1,n)=  -3.41178935792
n= 42 D(0,1,n)=  0.0533751166777
n= 43 D(0,1,n)=  1.33073029995
n= 44 D(0,1,n)=  0.130334434771
n= 45 D(0,1,n)=  -1.55663771332
n= 46 D(0,1,n)=  0.902825459894
n= 47 D(0,1,n)=  0.560392355024
n= 48 D(0,1,n)=  -1.89246540844
n= 49 D(0,1,n)=  1.8475099235
n= 50 D(0,1,n)=  -1.09893645951
n= 51 D(0,1,n)=  -0.764139474383
n= 52 D(0,1,n)=  0.156971112534
n= 53 D(0,1,n)=  1.72927534928
n= 54 D(0,1,n)=  1.53285387105
n= 55 D(0,1,n)=  -0.907640588578
n= 56 D(0,1,n)=  2.79532697305
n= 57 D(0,1,n)=  2.47460374781
n= 58 D(0,1,n)=  -2.86346050542
n= 59 D(0,1,n)=  1.05373217006
n= 60 D(0,1,n)=  1.33529189523
n= 61 D(0,1,n)=  0.0158644197394
n= 62 D(0,1,n)=  -1.74071244411
n= 63 D(0,1,n)=  -0.0639631007081
n= 64 D(0,1,n)=  0.0607297627344
n= 65 D(0,1,n)=  0.0728319871279
n= 66 D(0,1,n)=  -1.84902051656
n= 67 D(0,1,n)=  1.05900163612
n= 68 D(0,1,n)=  -1.5146552331
n= 69 D(0,1,n)=  0.89795119431
n= 70 D(0,1,n)=  0.274500887343
n= 71 D(0,1,n)=  0.25147338177
n= 72 D(0,1,n)=  -0.104931551739
n= 73 D(0,1,n)=  0.162627192221
n= 74 D(0,1,n)=  -0.469860526361
n= 75 D(0,1,n)=  0.0185713010919
n= 76 D(0,1,n)=  -0.00843332160131
n= 77 D(0,1,n)=  -0.00136661959908
v=  [-0.00061513076470908054, -0.00013529899338913333, -0.00044544643059677135, 9.7307580300416994e-05, 0.00067269431508908454, 0.00037887940026413248, -0.00081933638103213156, -0.00043103491586196299, -0.00073414374822317508, 0.00095912211102708712, -0.00015085762435074884, -0.00010868897813370398, 0.00028724197798192595, -0.00012527078215799381, 0.00036881912407331184, -0.00054652397918399792, -0.00029551534058418227, 0.00022429541946595037, -0.00089489960661549709, -0.00094199554374205198, -0.0023100588648087123, 0.00061069099891294845, -0.0020835913279785329, -0.0021086973920881637, -0.00014984739331765025, -0.0017352014083927675, -0.000506709936418866, 0.00084414819162556716, -0.00059181409208281313, -0.00027711872988915814, 0.00092943711405888601, 0.0019072523469806236, -0.00033702128407175696, 0.00055317637733474933, 0.00010686216221339581, 0.00050474841939754118, 0.0012809714602669397, -0.00063275522408424555, -0.00046717358404941406, 8.6575710989246309e-05, 0.00059461712007813112, 0.00067979262084284233, -0.0025400524796269043, 0.00094284856571275023, -0.00023998866635728766, 0.00030857254691751395, -0.0012911013899962263, 0.0002723784943370144, 3.0707360956096188e-06, 0.00077998336550848539, 0.00067750829027337029, -0.00084582030546240803, -0.00038133273933115404, -0.0010987502569630278, 0.00012865990581463084, 8.6699021286946318e-05, 0.0002819409555293535, 0.00072539504527339646, 0.00032435471052246238, -0.00057824925289731298, 0.00030234799588223417, -0.00020631447486631866, -0.00023664836098373095, -0.0024230851775499961, 0.0034148827074423549, -0.0014686858693243399, 0.00022949246123874601, 0.00046621289424525041, -0.0004716063871980024, 0.00028096566742984337, 0.0011744120187003701, 0.0017653774355406548, -0.00065128668129309632, 0.00041458325519460785, -0.00016053503013975081, -0.00081351202971505123, 0.00010788255177349351, 0.00085093919850564019]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999714
Pold_max = 1.9997182
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999995
Pold_max = 1.9997182
den_err = 1.9990535
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999905
Pold_max = 1.9999714
den_err = 1.9998905
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999995
den_err = 1.9999957
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999897
Pold_max = 1.9999905
den_err = 1.9999960
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999998
Pold_max = 1.9999998
den_err = 1.9999950
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999897
Pold_max = 1.9999897
den_err = 1.9999950
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999756
Pold_max = 1.9999998
den_err = 0.39999900
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999196
Pold_max = 1.6006291
den_err = 0.31999218
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9609644
Pold_max = 1.5339248
den_err = 0.25598254
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6251520
Pold_max = 1.4612422
den_err = 0.19567101
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5993496
Pold_max = 1.4041964
den_err = 0.13088610
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5814825
Pold_max = 1.3492455
den_err = 0.10777953
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5693110
Pold_max = 1.3664712
den_err = 0.087760290
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5610846
Pold_max = 1.3794553
den_err = 0.071061721
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5555522
Pold_max = 1.4115900
den_err = 0.057364377
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5518547
Pold_max = 1.4414889
den_err = 0.046224090
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5494099
Pold_max = 1.4643015
den_err = 0.037206074
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5478227
Pold_max = 1.4818122
den_err = 0.029926214
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5468240
Pold_max = 1.4953317
den_err = 0.024059499
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5462289
Pold_max = 1.5058299
den_err = 0.019336736
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5459096
Pold_max = 1.5140287
den_err = 0.015537546
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5457771
Pold_max = 1.5204688
den_err = 0.012482737
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5457693
Pold_max = 1.5255569
den_err = 0.010027213
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5458428
Pold_max = 1.5296010
den_err = 0.0081704517
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5459672
Pold_max = 1.5328346
den_err = 0.0068077699
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5461213
Pold_max = 1.5354363
den_err = 0.0056900530
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5462906
Pold_max = 1.5375424
den_err = 0.0047713578
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5464649
Pold_max = 1.5392582
den_err = 0.0040512591
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5466375
Pold_max = 1.5406647
den_err = 0.0034774826
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5468042
Pold_max = 1.5418247
den_err = 0.0029872464
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5469621
Pold_max = 1.5427873
den_err = 0.0025688968
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5471097
Pold_max = 1.5435907
den_err = 0.0022120955
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5472463
Pold_max = 1.5442650
den_err = 0.0019078007
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5473716
Pold_max = 1.5448339
den_err = 0.0016481844
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5474858
Pold_max = 1.5453164
den_err = 0.0014265209
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5475894
Pold_max = 1.5457274
den_err = 0.0012370638
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5476829
Pold_max = 1.5460791
den_err = 0.0010749238
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5477671
Pold_max = 1.5463812
den_err = 0.00093595348
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5478426
Pold_max = 1.5466415
den_err = 0.00081664261
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5479101
Pold_max = 1.5468666
den_err = 0.00071402435
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5479703
Pold_max = 1.5470618
den_err = 0.00062559354
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5480238
Pold_max = 1.5472315
den_err = 0.00054923570
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5480714
Pold_max = 1.5473792
den_err = 0.00048316611
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5481136
Pold_max = 1.5475081
den_err = 0.00042587788
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5481510
Pold_max = 1.5476208
den_err = 0.00037609791
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5481840
Pold_max = 1.5477194
den_err = 0.00033274960
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5482131
Pold_max = 1.5478057
den_err = 0.00029492155
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5482387
Pold_max = 1.5478813
den_err = 0.00026184116
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5482612
Pold_max = 1.5479477
den_err = 0.00023285253
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5482809
Pold_max = 1.5480059
den_err = 0.00020739789
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5482982
Pold_max = 1.5480569
den_err = 0.00018500210
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5483133
Pold_max = 1.5481017
den_err = 0.00016525967
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5483264
Pold_max = 1.5481410
den_err = 0.00014782382
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5483379
Pold_max = 1.5481755
den_err = 0.00013262800
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5483478
Pold_max = 1.5482057
den_err = 0.00011947481
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5483564
Pold_max = 1.5482321
den_err = 0.00010771683
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5483639
Pold_max = 1.5482553
den_err = 9.7190343e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5483702
Pold_max = 1.5482755
den_err = 8.7753432e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5483757
Pold_max = 1.5482932
den_err = 7.9282709e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5483804
Pold_max = 1.5483086
den_err = 7.1670543e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5483844
Pold_max = 1.5483220
den_err = 6.4822770e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5483877
Pold_max = 1.5483337
den_err = 5.8895396e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5483905
Pold_max = 1.5483438
den_err = 5.3741294e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5483929
Pold_max = 1.5483526
den_err = 4.9024158e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5483948
Pold_max = 1.5483602
den_err = 4.4709880e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5483964
Pold_max = 1.5483667
den_err = 4.0766391e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5483977
Pold_max = 1.5483723
den_err = 3.7163678e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5483987
Pold_max = 1.5483772
den_err = 3.3873766e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5483995
Pold_max = 1.5483813
den_err = 3.0870667e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5484001
Pold_max = 1.5483847
den_err = 2.8130307e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5484005
Pold_max = 1.5483877
den_err = 2.5630439e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5484008
Pold_max = 1.5483902
den_err = 2.3350543e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5484009
Pold_max = 1.5483922
den_err = 2.1271729e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5484010
Pold_max = 1.5483939
den_err = 1.9376631e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5484010
Pold_max = 1.5483953
den_err = 1.7649306e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5484009
Pold_max = 1.5483965
den_err = 1.6075133e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5484007
Pold_max = 1.5483974
den_err = 1.4640716e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5484005
Pold_max = 1.5483981
den_err = 1.3647976e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5484003
Pold_max = 1.5483986
den_err = 1.2728419e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5484000
Pold_max = 1.5483990
den_err = 1.1871423e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5483997
Pold_max = 1.5483992
den_err = 1.1072664e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5483994
Pold_max = 1.5483994
den_err = 1.0328121e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5483991
Pold_max = 1.5483995
den_err = 9.6340585e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Ground state calculations, time = 7.0670000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.9310000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.31457
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.6040000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -511.61949
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.094000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 3.3540000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.956
actual force: n=  0 MOL[i].f[n]=  -0.0479777185817
all forces: n= 

s=  0 force(s,n)=  (-0.0479777185817-0j)
s=  1 force(s,n)=  (0.00278173928138-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0954569972147
all forces: n= 

s=  0 force(s,n)=  (-0.0954569972147-0j)
s=  1 force(s,n)=  (-0.0719068326407-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0845317252506
all forces: n= 

s=  0 force(s,n)=  (-0.0845317252506-0j)
s=  1 force(s,n)=  (-0.0804622993465-0j)
actual force: n=  3 MOL[i].f[n]=  0.0717762989704
all forces: n= 

s=  0 force(s,n)=  (0.0717762989704-0j)
s=  1 force(s,n)=  (0.0147240826254-0j)
actual force: n=  4 MOL[i].f[n]=  0.191564397258
all forces: n= 

s=  0 force(s,n)=  (0.191564397258-0j)
s=  1 force(s,n)=  (0.170467763197-0j)
actual force: n=  5 MOL[i].f[n]=  0.0145975758488
all forces: n= 

s=  0 force(s,n)=  (0.0145975758488-0j)
s=  1 force(s,n)=  (0.0678423065687-0j)
actual force: n=  6 MOL[i].f[n]=  -0.12933480983
all forces: n= 

s=  0 force(s,n)=  (-0.12933480983-0j)
s=  1 force(s,n)=  (-0.129454320588-0j)
actual force: n=  7 MOL[i].f[n]=  -0.0307154547552
all forces: n= 

s=  0 force(s,n)=  (-0.0307154547552-0j)
s=  1 force(s,n)=  (0.0199684633329-0j)
actual force: n=  8 MOL[i].f[n]=  0.167197911301
all forces: n= 

s=  0 force(s,n)=  (0.167197911301-0j)
s=  1 force(s,n)=  (0.192793984298-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0107692312767
all forces: n= 

s=  0 force(s,n)=  (-0.0107692312767-0j)
s=  1 force(s,n)=  (-0.0642996755855-0j)
actual force: n=  10 MOL[i].f[n]=  -0.100225663164
all forces: n= 

s=  0 force(s,n)=  (-0.100225663164-0j)
s=  1 force(s,n)=  (-0.131481328568-0j)
actual force: n=  11 MOL[i].f[n]=  0.0344335651423
all forces: n= 

s=  0 force(s,n)=  (0.0344335651423-0j)
s=  1 force(s,n)=  (0.0150069958583-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0431976101789
all forces: n= 

s=  0 force(s,n)=  (-0.0431976101789-0j)
s=  1 force(s,n)=  (-0.00080395201903-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0512145579364
all forces: n= 

s=  0 force(s,n)=  (-0.0512145579364-0j)
s=  1 force(s,n)=  (-0.0387599963897-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0153663545676
all forces: n= 

s=  0 force(s,n)=  (-0.0153663545676-0j)
s=  1 force(s,n)=  (-0.0377965296075-0j)
actual force: n=  15 MOL[i].f[n]=  0.146603919752
all forces: n= 

s=  0 force(s,n)=  (0.146603919752-0j)
s=  1 force(s,n)=  (0.129797788041-0j)
actual force: n=  16 MOL[i].f[n]=  0.120145572876
all forces: n= 

s=  0 force(s,n)=  (0.120145572876-0j)
s=  1 force(s,n)=  (0.0710818662174-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0410639889796
all forces: n= 

s=  0 force(s,n)=  (-0.0410639889796-0j)
s=  1 force(s,n)=  (-0.0621983527763-0j)
actual force: n=  18 MOL[i].f[n]=  0.0263453298156
all forces: n= 

s=  0 force(s,n)=  (0.0263453298156-0j)
s=  1 force(s,n)=  (0.0244416311015-0j)
actual force: n=  19 MOL[i].f[n]=  0.025677255922
all forces: n= 

s=  0 force(s,n)=  (0.025677255922-0j)
s=  1 force(s,n)=  (0.0276585909565-0j)
actual force: n=  20 MOL[i].f[n]=  0.0021008196436
all forces: n= 

s=  0 force(s,n)=  (0.0021008196436-0j)
s=  1 force(s,n)=  (0.0010774137857-0j)
actual force: n=  21 MOL[i].f[n]=  0.0255080301061
all forces: n= 

s=  0 force(s,n)=  (0.0255080301061-0j)
s=  1 force(s,n)=  (0.0201544867483-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0727788962738
all forces: n= 

s=  0 force(s,n)=  (-0.0727788962738-0j)
s=  1 force(s,n)=  (-0.0655752446137-0j)
actual force: n=  23 MOL[i].f[n]=  -0.0348409482514
all forces: n= 

s=  0 force(s,n)=  (-0.0348409482514-0j)
s=  1 force(s,n)=  (-0.0349606552572-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0211887418322
all forces: n= 

s=  0 force(s,n)=  (-0.0211887418322-0j)
s=  1 force(s,n)=  (-0.00881486225827-0j)
actual force: n=  25 MOL[i].f[n]=  0.0391391830673
all forces: n= 

s=  0 force(s,n)=  (0.0391391830673-0j)
s=  1 force(s,n)=  (0.0262323547562-0j)
actual force: n=  26 MOL[i].f[n]=  -0.026165168419
all forces: n= 

s=  0 force(s,n)=  (-0.026165168419-0j)
s=  1 force(s,n)=  (-0.0103346897791-0j)
actual force: n=  27 MOL[i].f[n]=  0.0239132872772
all forces: n= 

s=  0 force(s,n)=  (0.0239132872772-0j)
s=  1 force(s,n)=  (0.0210573638449-0j)
actual force: n=  28 MOL[i].f[n]=  0.0245269871523
all forces: n= 

s=  0 force(s,n)=  (0.0245269871523-0j)
s=  1 force(s,n)=  (0.0238682787578-0j)
actual force: n=  29 MOL[i].f[n]=  0.00598871403927
all forces: n= 

s=  0 force(s,n)=  (0.00598871403927-0j)
s=  1 force(s,n)=  (0.00110042733694-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0722417904957
all forces: n= 

s=  0 force(s,n)=  (-0.0722417904957-0j)
s=  1 force(s,n)=  (-0.0708674234783-0j)
actual force: n=  31 MOL[i].f[n]=  -0.0172794357498
all forces: n= 

s=  0 force(s,n)=  (-0.0172794357498-0j)
s=  1 force(s,n)=  (-0.0134765161046-0j)
actual force: n=  32 MOL[i].f[n]=  0.0757732300786
all forces: n= 

s=  0 force(s,n)=  (0.0757732300786-0j)
s=  1 force(s,n)=  (0.0659905218914-0j)
actual force: n=  33 MOL[i].f[n]=  0.0114405157696
all forces: n= 

s=  0 force(s,n)=  (0.0114405157696-0j)
s=  1 force(s,n)=  (0.124757839882-0j)
actual force: n=  34 MOL[i].f[n]=  0.0402326787818
all forces: n= 

s=  0 force(s,n)=  (0.0402326787818-0j)
s=  1 force(s,n)=  (0.0497653443483-0j)
actual force: n=  35 MOL[i].f[n]=  -0.042214393373
all forces: n= 

s=  0 force(s,n)=  (-0.042214393373-0j)
s=  1 force(s,n)=  (0.0388958689992-0j)
actual force: n=  36 MOL[i].f[n]=  0.0194301979328
all forces: n= 

s=  0 force(s,n)=  (0.0194301979328-0j)
s=  1 force(s,n)=  (0.00376410656949-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0666717898609
all forces: n= 

s=  0 force(s,n)=  (-0.0666717898609-0j)
s=  1 force(s,n)=  (-0.0726012258601-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0283608142538
all forces: n= 

s=  0 force(s,n)=  (-0.0283608142538-0j)
s=  1 force(s,n)=  (-0.0250953379256-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0818490760682
all forces: n= 

s=  0 force(s,n)=  (-0.0818490760682-0j)
s=  1 force(s,n)=  (-0.182398924298-0j)
actual force: n=  40 MOL[i].f[n]=  -0.0097540803804
all forces: n= 

s=  0 force(s,n)=  (-0.0097540803804-0j)
s=  1 force(s,n)=  (-0.015706143114-0j)
actual force: n=  41 MOL[i].f[n]=  0.0541301607765
all forces: n= 

s=  0 force(s,n)=  (0.0541301607765-0j)
s=  1 force(s,n)=  (-0.0468236716804-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0498337215796
all forces: n= 

s=  0 force(s,n)=  (-0.0498337215796-0j)
s=  1 force(s,n)=  (-0.0378334299927-0j)
actual force: n=  43 MOL[i].f[n]=  0.0348627188257
all forces: n= 

s=  0 force(s,n)=  (0.0348627188257-0j)
s=  1 force(s,n)=  (0.0362249780316-0j)
actual force: n=  44 MOL[i].f[n]=  0.0338367208755
all forces: n= 

s=  0 force(s,n)=  (0.0338367208755-0j)
s=  1 force(s,n)=  (0.0327880690671-0j)
actual force: n=  45 MOL[i].f[n]=  0.0899888717943
all forces: n= 

s=  0 force(s,n)=  (0.0899888717943-0j)
s=  1 force(s,n)=  (0.112169841326-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0496461126705
all forces: n= 

s=  0 force(s,n)=  (-0.0496461126705-0j)
s=  1 force(s,n)=  (-0.0302120105309-0j)
actual force: n=  47 MOL[i].f[n]=  -0.202700756321
all forces: n= 

s=  0 force(s,n)=  (-0.202700756321-0j)
s=  1 force(s,n)=  (-0.203451902982-0j)
actual force: n=  48 MOL[i].f[n]=  0.0218946332828
all forces: n= 

s=  0 force(s,n)=  (0.0218946332828-0j)
s=  1 force(s,n)=  (0.0139023912176-0j)
actual force: n=  49 MOL[i].f[n]=  0.0160520469046
all forces: n= 

s=  0 force(s,n)=  (0.0160520469046-0j)
s=  1 force(s,n)=  (0.0173533562607-0j)
actual force: n=  50 MOL[i].f[n]=  0.214001445225
all forces: n= 

s=  0 force(s,n)=  (0.214001445225-0j)
s=  1 force(s,n)=  (0.214484549845-0j)
actual force: n=  51 MOL[i].f[n]=  0.0783255448465
all forces: n= 

s=  0 force(s,n)=  (0.0783255448465-0j)
s=  1 force(s,n)=  (0.0776651578174-0j)
actual force: n=  52 MOL[i].f[n]=  0.0456023988914
all forces: n= 

s=  0 force(s,n)=  (0.0456023988914-0j)
s=  1 force(s,n)=  (0.0443172142966-0j)
actual force: n=  53 MOL[i].f[n]=  -0.00153817211336
all forces: n= 

s=  0 force(s,n)=  (-0.00153817211336-0j)
s=  1 force(s,n)=  (0.00526833413915-0j)
actual force: n=  54 MOL[i].f[n]=  0.0331171954853
all forces: n= 

s=  0 force(s,n)=  (0.0331171954853-0j)
s=  1 force(s,n)=  (0.0351651232129-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0349347609814
all forces: n= 

s=  0 force(s,n)=  (-0.0349347609814-0j)
s=  1 force(s,n)=  (-0.0346383252809-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0806248140106
all forces: n= 

s=  0 force(s,n)=  (-0.0806248140106-0j)
s=  1 force(s,n)=  (-0.0870135591338-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0457532747884
all forces: n= 

s=  0 force(s,n)=  (-0.0457532747884-0j)
s=  1 force(s,n)=  (-0.0448997773979-0j)
actual force: n=  58 MOL[i].f[n]=  0.00669899776804
all forces: n= 

s=  0 force(s,n)=  (0.00669899776804-0j)
s=  1 force(s,n)=  (0.00542946234013-0j)
actual force: n=  59 MOL[i].f[n]=  -0.169038060867
all forces: n= 

s=  0 force(s,n)=  (-0.169038060867-0j)
s=  1 force(s,n)=  (-0.169825054766-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0047316075394
all forces: n= 

s=  0 force(s,n)=  (-0.0047316075394-0j)
s=  1 force(s,n)=  (-0.000459838897431-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0632800151887
all forces: n= 

s=  0 force(s,n)=  (-0.0632800151887-0j)
s=  1 force(s,n)=  (-0.0658836779414-0j)
actual force: n=  62 MOL[i].f[n]=  0.0455482774945
all forces: n= 

s=  0 force(s,n)=  (0.0455482774945-0j)
s=  1 force(s,n)=  (0.0445100608411-0j)
actual force: n=  63 MOL[i].f[n]=  0.017281192892
all forces: n= 

s=  0 force(s,n)=  (0.017281192892-0j)
s=  1 force(s,n)=  (0.0170603906924-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0165829354701
all forces: n= 

s=  0 force(s,n)=  (-0.0165829354701-0j)
s=  1 force(s,n)=  (-0.0150502662716-0j)
actual force: n=  65 MOL[i].f[n]=  0.0183628783869
all forces: n= 

s=  0 force(s,n)=  (0.0183628783869-0j)
s=  1 force(s,n)=  (0.0179637863168-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0459633374487
all forces: n= 

s=  0 force(s,n)=  (-0.0459633374487-0j)
s=  1 force(s,n)=  (-0.0452876810054-0j)
actual force: n=  67 MOL[i].f[n]=  0.0476744604586
all forces: n= 

s=  0 force(s,n)=  (0.0476744604586-0j)
s=  1 force(s,n)=  (0.04733114311-0j)
actual force: n=  68 MOL[i].f[n]=  0.0364723629521
all forces: n= 

s=  0 force(s,n)=  (0.0364723629521-0j)
s=  1 force(s,n)=  (0.0370973202648-0j)
actual force: n=  69 MOL[i].f[n]=  0.014380182585
all forces: n= 

s=  0 force(s,n)=  (0.014380182585-0j)
s=  1 force(s,n)=  (0.01467683014-0j)
actual force: n=  70 MOL[i].f[n]=  0.000817102395373
all forces: n= 

s=  0 force(s,n)=  (0.000817102395373-0j)
s=  1 force(s,n)=  (0.000476488890256-0j)
actual force: n=  71 MOL[i].f[n]=  0.0294942188376
all forces: n= 

s=  0 force(s,n)=  (0.0294942188376-0j)
s=  1 force(s,n)=  (0.029248380932-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00756397211086
all forces: n= 

s=  0 force(s,n)=  (-0.00756397211086-0j)
s=  1 force(s,n)=  (-0.00757317532463-0j)
actual force: n=  73 MOL[i].f[n]=  0.0148440985629
all forces: n= 

s=  0 force(s,n)=  (0.0148440985629-0j)
s=  1 force(s,n)=  (0.0149274072706-0j)
actual force: n=  74 MOL[i].f[n]=  0.00282611015173
all forces: n= 

s=  0 force(s,n)=  (0.00282611015173-0j)
s=  1 force(s,n)=  (0.0026565557281-0j)
actual force: n=  75 MOL[i].f[n]=  -0.0196003087793
all forces: n= 

s=  0 force(s,n)=  (-0.0196003087793-0j)
s=  1 force(s,n)=  (-0.0194257116543-0j)
actual force: n=  76 MOL[i].f[n]=  0.000702800782221
all forces: n= 

s=  0 force(s,n)=  (0.000702800782221-0j)
s=  1 force(s,n)=  (0.000188855550145-0j)
actual force: n=  77 MOL[i].f[n]=  -0.00831879434656
all forces: n= 

s=  0 force(s,n)=  (-0.00831879434656-0j)
s=  1 force(s,n)=  (-0.00876252261774-0j)
half  4.16873346679 2.13048577322 0.0717762989704 -113.540126905
end  4.16873346679 2.84824876292 0.0717762989704 0.191130506962
Hopping probability matrix = 

     0.62345288     0.37654712
     0.12591673     0.87408327
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.16873346679 2.84824876292 0.0717762989704
n= 0 D(0,1,n)=  1.78594200778
n= 1 D(0,1,n)=  0.993290491356
n= 2 D(0,1,n)=  -0.147103230733
n= 3 D(0,1,n)=  -1.3391360658
n= 4 D(0,1,n)=  2.64681370367
n= 5 D(0,1,n)=  1.56236078672
n= 6 D(0,1,n)=  1.02633163985
n= 7 D(0,1,n)=  -0.0494657337858
n= 8 D(0,1,n)=  1.56989288619
n= 9 D(0,1,n)=  -2.07068728299
n= 10 D(0,1,n)=  1.30157595984
n= 11 D(0,1,n)=  -4.87674693874
n= 12 D(0,1,n)=  1.51611084346
n= 13 D(0,1,n)=  -2.50502723933
n= 14 D(0,1,n)=  3.98756947781
n= 15 D(0,1,n)=  0.110491362847
n= 16 D(0,1,n)=  0.849876364093
n= 17 D(0,1,n)=  -3.46553785337
n= 18 D(0,1,n)=  -0.266173086651
n= 19 D(0,1,n)=  -0.13662935269
n= 20 D(0,1,n)=  0.833579967583
n= 21 D(0,1,n)=  -0.171591776281
n= 22 D(0,1,n)=  -2.23887732377
n= 23 D(0,1,n)=  -0.0806205643738
n= 24 D(0,1,n)=  -0.214657842288
n= 25 D(0,1,n)=  -0.177940638937
n= 26 D(0,1,n)=  -0.017712661987
n= 27 D(0,1,n)=  -0.457493411122
n= 28 D(0,1,n)=  -0.47502261587
n= 29 D(0,1,n)=  0.37771911449
n= 30 D(0,1,n)=  -0.271056067756
n= 31 D(0,1,n)=  -0.23341699433
n= 32 D(0,1,n)=  0.627791916816
n= 33 D(0,1,n)=  -2.86572972098
n= 34 D(0,1,n)=  -0.806125205164
n= 35 D(0,1,n)=  -2.96926630804
n= 36 D(0,1,n)=  -0.171599635273
n= 37 D(0,1,n)=  0.648860825037
n= 38 D(0,1,n)=  0.629294988278
n= 39 D(0,1,n)=  1.07210077136
n= 40 D(0,1,n)=  2.44530564516
n= 41 D(0,1,n)=  3.04909193949
n= 42 D(0,1,n)=  0.816170006713
n= 43 D(0,1,n)=  -2.11276443252
n= 44 D(0,1,n)=  -0.370900642723
n= 45 D(0,1,n)=  -1.38140363901
n= 46 D(0,1,n)=  0.448552043295
n= 47 D(0,1,n)=  -1.04681254287
n= 48 D(0,1,n)=  4.06938447378
n= 49 D(0,1,n)=  4.44557783426
n= 50 D(0,1,n)=  0.727836669931
n= 51 D(0,1,n)=  -0.124977774292
n= 52 D(0,1,n)=  0.102217568598
n= 53 D(0,1,n)=  1.05818891011
n= 54 D(0,1,n)=  -1.5213738059
n= 55 D(0,1,n)=  -1.45988593706
n= 56 D(0,1,n)=  5.9634934299
n= 57 D(0,1,n)=  0.383276756424
n= 58 D(0,1,n)=  -3.52098314345
n= 59 D(0,1,n)=  -3.28078075461
n= 60 D(0,1,n)=  0.446288289402
n= 61 D(0,1,n)=  -0.186609823561
n= 62 D(0,1,n)=  -0.141443745447
n= 63 D(0,1,n)=  -0.785633554358
n= 64 D(0,1,n)=  0.0818877240873
n= 65 D(0,1,n)=  0.0196784537429
n= 66 D(0,1,n)=  0.869906238043
n= 67 D(0,1,n)=  -0.488574155511
n= 68 D(0,1,n)=  -2.90380008199
n= 69 D(0,1,n)=  -0.445490515159
n= 70 D(0,1,n)=  0.17220350171
n= 71 D(0,1,n)=  -0.675216853561
n= 72 D(0,1,n)=  -0.00194016037234
n= 73 D(0,1,n)=  0.264899295139
n= 74 D(0,1,n)=  -0.43815278463
n= 75 D(0,1,n)=  -0.00705805142983
n= 76 D(0,1,n)=  -0.00973836026697
n= 77 D(0,1,n)=  0.00759642200104
v=  [-0.00065895734888256569, -0.0002224968478734754, -0.00052266429091909182, 0.0001628736409943892, 0.00084768415264786312, 0.00039221396275647993, -0.00093748086762204059, -0.00045909280404528784, -0.00058141215635365063, 0.00094928465657982295, -0.00024241154964908798, -7.723467839387104e-05, 0.00024778191705017829, -0.00017205414745048925, 0.00035478229923451661, -0.00041260454284704098, -0.00018576501859300589, 0.00018678437428254539, -0.00060812901223544064, -0.00066249697627936783, -0.002287191309075036, 0.00088834753258255081, -0.0028757942530821205, -0.0024879433346793045, -0.00038048819880015365, -0.001309168905846594, -0.00079151946251241267, 0.0011044458479480706, -0.00032483627350074885, -0.00021193119583169149, 0.0001430806195867785, 0.0017191645873971975, 0.00048777515536465097, 0.00056213785739916131, 0.00013837685579023659, 0.00047168142729151825, 0.0014924704033090427, -0.0013584819065965176, -0.00077588285501274028, 2.2462442125780278e-05, 0.00058697664314198098, 0.00072219336277174655, -0.0030824957155836732, 0.0013223314823927682, 0.00012832619723434244, 0.00039077538984039401, -0.0013364520152481252, 8.7215839222582145e-05, 2.3070999069419209e-05, 0.00079464655512271308, 0.00087299387461665598, -0.00077427165359592845, -0.00033967595712876243, -0.0011001553431487072, 0.00015891173100415608, 5.4786890239568824e-05, 0.00020829197216449177, 0.00022736773273955829, 0.00039727372824335507, -0.0024182393204660261, 0.00029802577710585638, -0.00026411936834918676, -0.00019504101747964422, -0.0022349782913613793, 0.0032343763978002135, -0.0012688047675737985, 0.00018750596965178232, 0.00050976245883445196, -0.00043828969077765032, 0.00043749487150721483, 0.001183306230358759, 0.0020864238876453223, -0.0007336209998718685, 0.00057616221426223671, -0.00012977264099278536, -0.0010268626401652927, 0.00011553258308676708, 0.0007603885917764401]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999711
Pold_max = 1.9996771
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999996
Pold_max = 1.9996771
den_err = 1.9982482
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999893
Pold_max = 1.9999711
den_err = 1.9998813
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999998
Pold_max = 1.9999996
den_err = 1.9999663
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999893
Pold_max = 1.9999893
den_err = 1.9999665
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999996
Pold_max = 1.9999998
den_err = 1.9999939
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999883
Pold_max = 1.9999893
den_err = 1.9999937
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999706
Pold_max = 1.9999996
den_err = 0.39999897
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999068
Pold_max = 1.6006630
den_err = 0.31999079
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9439140
Pold_max = 1.4923147
den_err = 0.25597883
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6181221
Pold_max = 1.4170060
den_err = 0.19704451
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.5936415
Pold_max = 1.3847693
den_err = 0.13243907
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5774207
Pold_max = 1.3311938
den_err = 0.10857998
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5670204
Pold_max = 1.3569238
den_err = 0.088148249
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5604871
Pold_max = 1.3761170
den_err = 0.071222277
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5564742
Pold_max = 1.3966779
den_err = 0.057397641
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5540979
Pold_max = 1.4294397
den_err = 0.046185637
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5527844
Pold_max = 1.4548466
den_err = 0.037127706
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5521605
Pold_max = 1.4746969
den_err = 0.029826616
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5519812
Pold_max = 1.4903144
den_err = 0.023949856
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5520849
Pold_max = 1.5026836
den_err = 0.019223809
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5523636
Pold_max = 1.5125431
den_err = 0.015425415
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5527454
Pold_max = 1.5204515
den_err = 0.012373823
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5531823
Pold_max = 1.5268339
den_err = 0.0099228933
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5536421
Pold_max = 1.5320162
den_err = 0.0079547912
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5541040
Pold_max = 1.5362494
den_err = 0.0063746401
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5545542
Pold_max = 1.5397280
den_err = 0.0051061208
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5549845
Pold_max = 1.5426032
den_err = 0.0040878821
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5553899
Pold_max = 1.5449934
den_err = 0.0032706276
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5557678
Pold_max = 1.5469916
den_err = 0.0026147594
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5561175
Pold_max = 1.5486712
den_err = 0.0020884762
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5564390
Pold_max = 1.5500906
den_err = 0.0017183856
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5567333
Pold_max = 1.5512960
den_err = 0.0014481925
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5570016
Pold_max = 1.5523246
den_err = 0.0012209381
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5572455
Pold_max = 1.5532063
den_err = 0.0010297363
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5574667
Pold_max = 1.5539654
den_err = 0.00086881193
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5576670
Pold_max = 1.5546214
den_err = 0.00073332173
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5578479
Pold_max = 1.5551905
den_err = 0.00061920323
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5580111
Pold_max = 1.5556858
den_err = 0.00052304842
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5581583
Pold_max = 1.5561182
den_err = 0.00044199774
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5582908
Pold_max = 1.5564968
den_err = 0.00038383944
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5584100
Pold_max = 1.5568291
den_err = 0.00034299789
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5585172
Pold_max = 1.5571214
den_err = 0.00030760881
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5586135
Pold_max = 1.5573791
den_err = 0.00027680906
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5587000
Pold_max = 1.5576068
den_err = 0.00024988540
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5587776
Pold_max = 1.5578081
den_err = 0.00022826182
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5588473
Pold_max = 1.5579865
den_err = 0.00021147748
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5589097
Pold_max = 1.5581447
den_err = 0.00019601952
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5589657
Pold_max = 1.5582852
den_err = 0.00018176139
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5590158
Pold_max = 1.5584101
den_err = 0.00016859367
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5590608
Pold_max = 1.5585212
den_err = 0.00015642073
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5591010
Pold_max = 1.5586202
den_err = 0.00014515827
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5591370
Pold_max = 1.5587083
den_err = 0.00013473131
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5591692
Pold_max = 1.5587868
den_err = 0.00012507271
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5591980
Pold_max = 1.5588569
den_err = 0.00011612198
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5592238
Pold_max = 1.5589193
den_err = 0.00010782432
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5592469
Pold_max = 1.5589751
den_err = 0.00010012984
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5592674
Pold_max = 1.5590248
den_err = 9.2993014e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5592858
Pold_max = 1.5590692
den_err = 8.6372102e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5593022
Pold_max = 1.5591089
den_err = 8.0228788e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5593169
Pold_max = 1.5591443
den_err = 7.4527809e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5593300
Pold_max = 1.5591759
den_err = 6.9236662e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5593416
Pold_max = 1.5592041
den_err = 6.4325351e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5593520
Pold_max = 1.5592292
den_err = 5.9766163e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5593613
Pold_max = 1.5592517
den_err = 5.5533473e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5593695
Pold_max = 1.5592718
den_err = 5.1603574e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5593769
Pold_max = 1.5592897
den_err = 4.7954521e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5593834
Pold_max = 1.5593057
den_err = 4.4565989e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5593892
Pold_max = 1.5593199
den_err = 4.1419154e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5593944
Pold_max = 1.5593326
den_err = 3.8496570e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5593990
Pold_max = 1.5593439
den_err = 3.5782072e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5594030
Pold_max = 1.5593540
den_err = 3.3260675e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5594066
Pold_max = 1.5593630
den_err = 3.0918486e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5594098
Pold_max = 1.5593710
den_err = 2.8742627e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5594127
Pold_max = 1.5593781
den_err = 2.6721156e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5594152
Pold_max = 1.5593845
den_err = 2.4842998e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5594174
Pold_max = 1.5593901
den_err = 2.3097883e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5594193
Pold_max = 1.5593951
den_err = 2.1476288e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5594210
Pold_max = 1.5593996
den_err = 1.9969377e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5594226
Pold_max = 1.5594035
den_err = 1.8568956e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5594239
Pold_max = 1.5594070
den_err = 1.7267422e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5594251
Pold_max = 1.5594101
den_err = 1.6057725e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5594261
Pold_max = 1.5594129
den_err = 1.4933319e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5594270
Pold_max = 1.5594153
den_err = 1.3888136e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5594278
Pold_max = 1.5594175
den_err = 1.2916540e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5594285
Pold_max = 1.5594194
den_err = 1.2013304e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5594291
Pold_max = 1.5594211
den_err = 1.1173576e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5594296
Pold_max = 1.5594225
den_err = 1.0392852e-05
Using constant lamb_min = 0.20000000
===============Iteration# 88 =====================
Pmax = 1.5594300
Pold_max = 1.5594238
den_err = 9.6669522e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
Ground state calculations, time = 6.8790000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 3.7920000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -511.88012
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.18700000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.5240000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.18914
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
Nuclear-nuclear calculations, time = 3.4180000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  17.613
actual force: n=  0 MOL[i].f[n]=  -0.0474308503742
all forces: n= 

s=  0 force(s,n)=  (-0.0474308503742-0j)
s=  1 force(s,n)=  (0.00289424856016-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0872105186427
all forces: n= 

s=  0 force(s,n)=  (-0.0872105186427-0j)
s=  1 force(s,n)=  (-0.0639293269478-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0751615278807
all forces: n= 

s=  0 force(s,n)=  (-0.0751615278807-0j)
s=  1 force(s,n)=  (-0.0703793320829-0j)
actual force: n=  3 MOL[i].f[n]=  0.0519655691928
all forces: n= 

s=  0 force(s,n)=  (0.0519655691928-0j)
s=  1 force(s,n)=  (-0.00429104427803-0j)
actual force: n=  4 MOL[i].f[n]=  0.121747448538
all forces: n= 

s=  0 force(s,n)=  (0.121747448538-0j)
s=  1 force(s,n)=  (0.102830502928-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0130065388026
all forces: n= 

s=  0 force(s,n)=  (-0.0130065388026-0j)
s=  1 force(s,n)=  (0.0415844178767-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0971134489999
all forces: n= 

s=  0 force(s,n)=  (-0.0971134489999-0j)
s=  1 force(s,n)=  (-0.101960639088-0j)
actual force: n=  7 MOL[i].f[n]=  1.17717228118e-06
all forces: n= 

s=  0 force(s,n)=  (1.17717228118e-06-0j)
s=  1 force(s,n)=  (0.0527117357234-0j)
actual force: n=  8 MOL[i].f[n]=  0.1722467983
all forces: n= 

s=  0 force(s,n)=  (0.1722467983-0j)
s=  1 force(s,n)=  (0.199069625035-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0308163883665
all forces: n= 

s=  0 force(s,n)=  (-0.0308163883665-0j)
s=  1 force(s,n)=  (-0.0812131748428-0j)
actual force: n=  10 MOL[i].f[n]=  -0.114174966855
all forces: n= 

s=  0 force(s,n)=  (-0.114174966855-0j)
s=  1 force(s,n)=  (-0.146666946056-0j)
actual force: n=  11 MOL[i].f[n]=  0.0490395391025
all forces: n= 

s=  0 force(s,n)=  (0.0490395391025-0j)
s=  1 force(s,n)=  (0.0276972203851-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0371752394746
all forces: n= 

s=  0 force(s,n)=  (-0.0371752394746-0j)
s=  1 force(s,n)=  (0.00418605815336-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0647620284698
all forces: n= 

s=  0 force(s,n)=  (-0.0647620284698-0j)
s=  1 force(s,n)=  (-0.0518363424957-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0339250840949
all forces: n= 

s=  0 force(s,n)=  (-0.0339250840949-0j)
s=  1 force(s,n)=  (-0.0549777236925-0j)
actual force: n=  15 MOL[i].f[n]=  0.155266809492
all forces: n= 

s=  0 force(s,n)=  (0.155266809492-0j)
s=  1 force(s,n)=  (0.13888725775-0j)
actual force: n=  16 MOL[i].f[n]=  0.124016222746
all forces: n= 

s=  0 force(s,n)=  (0.124016222746-0j)
s=  1 force(s,n)=  (0.0737501167735-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0498256326217
all forces: n= 

s=  0 force(s,n)=  (-0.0498256326217-0j)
s=  1 force(s,n)=  (-0.0707013353141-0j)
actual force: n=  18 MOL[i].f[n]=  0.0260774383823
all forces: n= 

s=  0 force(s,n)=  (0.0260774383823-0j)
s=  1 force(s,n)=  (0.0239307083069-0j)
actual force: n=  19 MOL[i].f[n]=  0.0262554417537
all forces: n= 

s=  0 force(s,n)=  (0.0262554417537-0j)
s=  1 force(s,n)=  (0.0285948060834-0j)
actual force: n=  20 MOL[i].f[n]=  0.00317654284099
all forces: n= 

s=  0 force(s,n)=  (0.00317654284099-0j)
s=  1 force(s,n)=  (0.00182100562437-0j)
actual force: n=  21 MOL[i].f[n]=  0.0179286775583
all forces: n= 

s=  0 force(s,n)=  (0.0179286775583-0j)
s=  1 force(s,n)=  (0.0132828963718-0j)
actual force: n=  22 MOL[i].f[n]=  -0.0285254591298
all forces: n= 

s=  0 force(s,n)=  (-0.0285254591298-0j)
s=  1 force(s,n)=  (-0.0220509472721-0j)
actual force: n=  23 MOL[i].f[n]=  -0.00612396353224
all forces: n= 

s=  0 force(s,n)=  (-0.00612396353224-0j)
s=  1 force(s,n)=  (-0.00703639139048-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0157221151189
all forces: n= 

s=  0 force(s,n)=  (-0.0157221151189-0j)
s=  1 force(s,n)=  (-0.0039511047016-0j)
actual force: n=  25 MOL[i].f[n]=  0.0502279750486
all forces: n= 

s=  0 force(s,n)=  (0.0502279750486-0j)
s=  1 force(s,n)=  (0.0367452040998-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0292192872596
all forces: n= 

s=  0 force(s,n)=  (-0.0292192872596-0j)
s=  1 force(s,n)=  (-0.0131051852793-0j)
actual force: n=  27 MOL[i].f[n]=  0.0233431322111
all forces: n= 

s=  0 force(s,n)=  (0.0233431322111-0j)
s=  1 force(s,n)=  (0.0203456281004-0j)
actual force: n=  28 MOL[i].f[n]=  0.0270623438795
all forces: n= 

s=  0 force(s,n)=  (0.0270623438795-0j)
s=  1 force(s,n)=  (0.0260155628645-0j)
actual force: n=  29 MOL[i].f[n]=  0.0086934083473
all forces: n= 

s=  0 force(s,n)=  (0.0086934083473-0j)
s=  1 force(s,n)=  (0.00336256706607-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0746252468161
all forces: n= 

s=  0 force(s,n)=  (-0.0746252468161-0j)
s=  1 force(s,n)=  (-0.0730392533768-0j)
actual force: n=  31 MOL[i].f[n]=  -0.0210470823902
all forces: n= 

s=  0 force(s,n)=  (-0.0210470823902-0j)
s=  1 force(s,n)=  (-0.0169539700164-0j)
actual force: n=  32 MOL[i].f[n]=  0.0757731560993
all forces: n= 

s=  0 force(s,n)=  (0.0757731560993-0j)
s=  1 force(s,n)=  (0.0656017095185-0j)
actual force: n=  33 MOL[i].f[n]=  0.0110074297004
all forces: n= 

s=  0 force(s,n)=  (0.0110074297004-0j)
s=  1 force(s,n)=  (0.125653602969-0j)
actual force: n=  34 MOL[i].f[n]=  0.022101379948
all forces: n= 

s=  0 force(s,n)=  (0.022101379948-0j)
s=  1 force(s,n)=  (0.0316482052285-0j)
actual force: n=  35 MOL[i].f[n]=  -0.054391889289
all forces: n= 

s=  0 force(s,n)=  (-0.054391889289-0j)
s=  1 force(s,n)=  (0.0249086082575-0j)
actual force: n=  36 MOL[i].f[n]=  0.0123793672556
all forces: n= 

s=  0 force(s,n)=  (0.0123793672556-0j)
s=  1 force(s,n)=  (-0.00366365934648-0j)
actual force: n=  37 MOL[i].f[n]=  -0.0436815069298
all forces: n= 

s=  0 force(s,n)=  (-0.0436815069298-0j)
s=  1 force(s,n)=  (-0.0491678325749-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0242996297687
all forces: n= 

s=  0 force(s,n)=  (-0.0242996297687-0j)
s=  1 force(s,n)=  (-0.021154012169-0j)
actual force: n=  39 MOL[i].f[n]=  -0.0956604230092
all forces: n= 

s=  0 force(s,n)=  (-0.0956604230092-0j)
s=  1 force(s,n)=  (-0.195763689301-0j)
actual force: n=  40 MOL[i].f[n]=  0.00884130553159
all forces: n= 

s=  0 force(s,n)=  (0.00884130553159-0j)
s=  1 force(s,n)=  (0.00137314626887-0j)
actual force: n=  41 MOL[i].f[n]=  0.0554871193808
all forces: n= 

s=  0 force(s,n)=  (0.0554871193808-0j)
s=  1 force(s,n)=  (-0.0453209566802-0j)
actual force: n=  42 MOL[i].f[n]=  -0.0223024065131
all forces: n= 

s=  0 force(s,n)=  (-0.0223024065131-0j)
s=  1 force(s,n)=  (-0.0104992780121-0j)
actual force: n=  43 MOL[i].f[n]=  0.00655963675736
all forces: n= 

s=  0 force(s,n)=  (0.00655963675736-0j)
s=  1 force(s,n)=  (0.00773488807126-0j)
actual force: n=  44 MOL[i].f[n]=  0.0289482686066
all forces: n= 

s=  0 force(s,n)=  (0.0289482686066-0j)
s=  1 force(s,n)=  (0.0280851833853-0j)
actual force: n=  45 MOL[i].f[n]=  0.0640305565719
all forces: n= 

s=  0 force(s,n)=  (0.0640305565719-0j)
s=  1 force(s,n)=  (0.0869469175022-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0303910575743
all forces: n= 

s=  0 force(s,n)=  (-0.0303910575743-0j)
s=  1 force(s,n)=  (-0.0110404366954-0j)
actual force: n=  47 MOL[i].f[n]=  -0.236122346619
all forces: n= 

s=  0 force(s,n)=  (-0.236122346619-0j)
s=  1 force(s,n)=  (-0.236274084464-0j)
actual force: n=  48 MOL[i].f[n]=  0.0145640743782
all forces: n= 

s=  0 force(s,n)=  (0.0145640743782-0j)
s=  1 force(s,n)=  (0.00663005915098-0j)
actual force: n=  49 MOL[i].f[n]=  0.00591011609612
all forces: n= 

s=  0 force(s,n)=  (0.00591011609612-0j)
s=  1 force(s,n)=  (0.00743515616895-0j)
actual force: n=  50 MOL[i].f[n]=  0.143634364764
all forces: n= 

s=  0 force(s,n)=  (0.143634364764-0j)
s=  1 force(s,n)=  (0.144171512607-0j)
actual force: n=  51 MOL[i].f[n]=  0.0672721630948
all forces: n= 

s=  0 force(s,n)=  (0.0672721630948-0j)
s=  1 force(s,n)=  (0.0662438244913-0j)
actual force: n=  52 MOL[i].f[n]=  0.0388207066479
all forces: n= 

s=  0 force(s,n)=  (0.0388207066479-0j)
s=  1 force(s,n)=  (0.0377063507679-0j)
actual force: n=  53 MOL[i].f[n]=  0.0327362555791
all forces: n= 

s=  0 force(s,n)=  (0.0327362555791-0j)
s=  1 force(s,n)=  (0.0394959412893-0j)
actual force: n=  54 MOL[i].f[n]=  0.0304678785694
all forces: n= 

s=  0 force(s,n)=  (0.0304678785694-0j)
s=  1 force(s,n)=  (0.0325419340127-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0274950051272
all forces: n= 

s=  0 force(s,n)=  (-0.0274950051272-0j)
s=  1 force(s,n)=  (-0.0270226952277-0j)
actual force: n=  56 MOL[i].f[n]=  -0.0859571929519
all forces: n= 

s=  0 force(s,n)=  (-0.0859571929519-0j)
s=  1 force(s,n)=  (-0.0919952892393-0j)
actual force: n=  57 MOL[i].f[n]=  -0.0282756978957
all forces: n= 

s=  0 force(s,n)=  (-0.0282756978957-0j)
s=  1 force(s,n)=  (-0.0271101576729-0j)
actual force: n=  58 MOL[i].f[n]=  0.0104508742945
all forces: n= 

s=  0 force(s,n)=  (0.0104508742945-0j)
s=  1 force(s,n)=  (0.00906068359405-0j)
actual force: n=  59 MOL[i].f[n]=  -0.105643022558
all forces: n= 

s=  0 force(s,n)=  (-0.105643022558-0j)
s=  1 force(s,n)=  (-0.106554336582-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0206930646978
all forces: n= 

s=  0 force(s,n)=  (-0.0206930646978-0j)
s=  1 force(s,n)=  (-0.0160645974475-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0595781869227
all forces: n= 

s=  0 force(s,n)=  (-0.0595781869227-0j)
s=  1 force(s,n)=  (-0.0624444717756-0j)
actual force: n=  62 MOL[i].f[n]=  0.0427528140251
all forces: n= 

s=  0 force(s,n)=  (0.0427528140251-0j)
s=  1 force(s,n)=  (0.0416294289972-0j)
actual force: n=  63 MOL[i].f[n]=  0.0472364204143
all forces: n= 

s=  0 force(s,n)=  (0.0472364204143-0j)
s=  1 force(s,n)=  (0.0469142486861-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0211871103738
all forces: n= 

s=  0 force(s,n)=  (-0.0211871103738-0j)
s=  1 force(s,n)=  (-0.0195141608797-0j)
actual force: n=  65 MOL[i].f[n]=  0.0235082158557
all forces: n= 

s=  0 force(s,n)=  (0.0235082158557-0j)
s=  1 force(s,n)=  (0.0230673228878-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0464115642066
all forces: n= 

s=  0 force(s,n)=  (-0.0464115642066-0j)
s=  1 force(s,n)=  (-0.0460616141387-0j)
actual force: n=  67 MOL[i].f[n]=  0.0393432812977
all forces: n= 

s=  0 force(s,n)=  (0.0393432812977-0j)
s=  1 force(s,n)=  (0.0390573062322-0j)
actual force: n=  68 MOL[i].f[n]=  0.0743666090475
all forces: n= 

s=  0 force(s,n)=  (0.0743666090475-0j)
s=  1 force(s,n)=  (0.0745659614939-0j)
actual force: n=  69 MOL[i].f[n]=  0.00381767845731
all forces: n= 

s=  0 force(s,n)=  (0.00381767845731-0j)
s=  1 force(s,n)=  (0.00410648115416-0j)
actual force: n=  70 MOL[i].f[n]=  0.00126425188389
all forces: n= 

s=  0 force(s,n)=  (0.00126425188389-0j)
s=  1 force(s,n)=  (0.00090069999458-0j)
actual force: n=  71 MOL[i].f[n]=  0.0227312504628
all forces: n= 

s=  0 force(s,n)=  (0.0227312504628-0j)
s=  1 force(s,n)=  (0.0224871129696-0j)
actual force: n=  72 MOL[i].f[n]=  -0.00408298376346
all forces: n= 

s=  0 force(s,n)=  (-0.00408298376346-0j)
s=  1 force(s,n)=  (-0.00409526651385-0j)
actual force: n=  73 MOL[i].f[n]=  0.0131950061252
all forces: n= 

s=  0 force(s,n)=  (0.0131950061252-0j)
s=  1 force(s,n)=  (0.0133068963596-0j)
actual force: n=  74 MOL[i].f[n]=  0.00723759391966
all forces: n= 

s=  0 force(s,n)=  (0.00723759391966-0j)
s=  1 force(s,n)=  (0.00708909562323-0j)
actual force: n=  75 MOL[i].f[n]=  -0.00504776604198
all forces: n= 

s=  0 force(s,n)=  (-0.00504776604198-0j)
s=  1 force(s,n)=  (-0.00485038648879-0j)
actual force: n=  76 MOL[i].f[n]=  0.00225575469483
all forces: n= 

s=  0 force(s,n)=  (0.00225575469483-0j)
s=  1 force(s,n)=  (0.00175586878234-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0266558209528
all forces: n= 

s=  0 force(s,n)=  (-0.0266558209528-0j)
s=  1 force(s,n)=  (-0.0271380661228-0j)
half  4.17199093961 3.56601175263 0.0519655691928 -113.559164179
end  4.17199093961 4.08566744455 0.0519655691928 0.20940418652
Hopping probability matrix = 

     0.26664548     0.73335452
     0.31768511     0.68231489
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
start  4.17199093961 3.29365810005 0.0519655691928
n= 0 D(0,1,n)=  -0.393446087567
n= 1 D(0,1,n)=  -1.49896475582
n= 2 D(0,1,n)=  -4.31103622462
n= 3 D(0,1,n)=  1.35161077374
n= 4 D(0,1,n)=  -0.152265324137
n= 5 D(0,1,n)=  2.79742233242
n= 6 D(0,1,n)=  -3.23998417762
n= 7 D(0,1,n)=  0.438114325419
n= 8 D(0,1,n)=  -2.59511731671
n= 9 D(0,1,n)=  6.3224647929
n= 10 D(0,1,n)=  -1.07749403993
n= 11 D(0,1,n)=  4.25278930834
n= 12 D(0,1,n)=  1.28427058953
n= 13 D(0,1,n)=  0.254696035133
n= 14 D(0,1,n)=  -3.08579362445
n= 15 D(0,1,n)=  -3.28068595942
n= 16 D(0,1,n)=  1.24027486265
n= 17 D(0,1,n)=  3.41489303362
n= 18 D(0,1,n)=  -0.135029849757
n= 19 D(0,1,n)=  0.0421036596472
n= 20 D(0,1,n)=  -0.648491748022
n= 21 D(0,1,n)=  0.993679617348
n= 22 D(0,1,n)=  1.95535422382
n= 23 D(0,1,n)=  -1.48825424003
n= 24 D(0,1,n)=  -0.529093372156
n= 25 D(0,1,n)=  -0.345499156104
n= 26 D(0,1,n)=  0.180982454124
n= 27 D(0,1,n)=  -0.0264449855962
n= 28 D(0,1,n)=  0.307003681696
n= 29 D(0,1,n)=  -0.180572198786
n= 30 D(0,1,n)=  -1.17939588025
n= 31 D(0,1,n)=  0.132676766482
n= 32 D(0,1,n)=  0.783099749728
n= 33 D(0,1,n)=  5.19368274368
n= 34 D(0,1,n)=  -2.52111885729
n= 35 D(0,1,n)=  -1.91015893
n= 36 D(0,1,n)=  -1.75785086549
n= 37 D(0,1,n)=  0.210660470803
n= 38 D(0,1,n)=  0.862521701
n= 39 D(0,1,n)=  -5.04443904433
n= 40 D(0,1,n)=  -0.961167292889
n= 41 D(0,1,n)=  2.32958722958
n= 42 D(0,1,n)=  -0.627602860934
n= 43 D(0,1,n)=  2.77015348652
n= 44 D(0,1,n)=  0.21613708513
n= 45 D(0,1,n)=  -3.1881809121
n= 46 D(0,1,n)=  -1.45784429189
n= 47 D(0,1,n)=  -0.91935214934
n= 48 D(0,1,n)=  -1.47485265204
n= 49 D(0,1,n)=  -6.56011344981
n= 50 D(0,1,n)=  1.05081369768
n= 51 D(0,1,n)=  -0.362104218705
n= 52 D(0,1,n)=  -1.08577426912
n= 53 D(0,1,n)=  -0.863695053333
n= 54 D(0,1,n)=  1.67658729161
n= 55 D(0,1,n)=  0.499162122217
n= 56 D(0,1,n)=  -7.72605982848
n= 57 D(0,1,n)=  0.396827148731
n= 58 D(0,1,n)=  5.24017382236
n= 59 D(0,1,n)=  2.74286427465
n= 60 D(0,1,n)=  -1.53945068272
n= 61 D(0,1,n)=  2.37280039718
n= 62 D(0,1,n)=  -0.177991178064
n= 63 D(0,1,n)=  -0.512471296708
n= 64 D(0,1,n)=  0.474467073797
n= 65 D(0,1,n)=  0.217920089079
n= 66 D(0,1,n)=  2.77294597189
n= 67 D(0,1,n)=  -0.57261051946
n= 68 D(0,1,n)=  4.0508174491
n= 69 D(0,1,n)=  2.74607576609
n= 70 D(0,1,n)=  0.353290504573
n= 71 D(0,1,n)=  0.55252218564
n= 72 D(0,1,n)=  0.475208553223
n= 73 D(0,1,n)=  -0.0699270269052
n= 74 D(0,1,n)=  0.359801072568
n= 75 D(0,1,n)=  0.0776795966523
n= 76 D(0,1,n)=  0.0118475510687
n= 77 D(0,1,n)=  0.0943508291853
v=  [-0.00069175429484435416, -0.00026204383353303182, -0.00047594325898781811, 0.00017416888800118779, 0.00096297294115157929, 0.00030546331180230025, -0.00093947778131005775, -0.00047081730374149946, -0.00035461348986035382, 0.00075192180544357849, -0.00031787009191313356, -0.00014625866405176827, 0.00017945128277220955, -0.00023802944405832628, 0.00040637984366105953, -0.00018296834396093221, -0.00010567332940658532, 4.9874474687000574e-05, -0.00028121092309075683, -0.00039013245296482576, -0.0020457984560701414, 0.00076659956944966925, -0.0038098942279970018, -0.0020799713359085387, -0.00038288678705219862, -0.0006522481411640837, -0.0011672919102153536, 0.0013669711237915907, -0.00012817007296955693, -5.9715086470677915e-05, -0.00029308884537869917, 0.001447752685543102, 0.0010628258328669999, 0.00045156504615967728, 0.00021354879935222388, 0.0004729138295438919, 0.0021878316744942628, -0.0019011414042921922, -0.0013154599560688894, 6.330050192124783e-05, 0.00061596092880925632, 0.0007121929841222062, -0.0031251047018555243, 0.00051028049650786716, 0.00037449984256921875, 0.00053459351032277501, -0.0013251962177762582, -0.00010387140315444548, 7.5847521936180169e-05, 0.00097561844302132615, 0.00097607699049919057, -0.00070312876056434557, -0.00027515472760834348, -0.001047135793961774, 0.00014187172847708506, 1.631136954567215e-05, 0.00033655018435021432, -0.00020697053956247001, -0.0011601559405769572, -0.0044429203720628982, 0.00032032456814330311, -0.00038204772094357626, -0.00015122355954860328, -0.0015573702936554734, 0.0028524370481339861, -0.0010824150760503945, 7.0895646035652645e-05, 0.0005610268709313913, -0.00047877243753000612, -0.00039672367602680032, 0.0010843968333576076, 0.0021576454800709636, -0.00092961731258031633, 0.00074209171590804146, -0.00016573816941370075, -0.0011065813516841995, 0.00013630821413187117, 0.00044014806158313178]
Time to compute epot =  0.0
in Hamiltonian_Atomistic::compute_adiabatic()
in Hamiltonian_Atomistic::compute_diabatic()
finishing Hamiltonian_Atomistic::compute_diabatic()
in indo_core_parameters
i - runs over indices of atoms in given system
sorb_indx[i] - is the global index of s-type orbital (assuming only one) centered on atom i
i= 0 sorb_indx[i]= 3
i= 1 sorb_indx[i]= 7
i= 2 sorb_indx[i]= 11
i= 3 sorb_indx[i]= 15
i= 4 sorb_indx[i]= 19
i= 5 sorb_indx[i]= 23
i= 6 sorb_indx[i]= 24
i= 7 sorb_indx[i]= 25
i= 8 sorb_indx[i]= 26
i= 9 sorb_indx[i]= 27
i= 10 sorb_indx[i]= 28
i= 11 sorb_indx[i]= 32
i= 12 sorb_indx[i]= 33
i= 13 sorb_indx[i]= 37
i= 14 sorb_indx[i]= 38
i= 15 sorb_indx[i]= 42
i= 16 sorb_indx[i]= 46
i= 17 sorb_indx[i]= 50
i= 18 sorb_indx[i]= 54
i= 19 sorb_indx[i]= 55
i= 20 sorb_indx[i]= 59
i= 21 sorb_indx[i]= 60
i= 22 sorb_indx[i]= 64
i= 23 sorb_indx[i]= 65
i= 24 sorb_indx[i]= 66
i= 25 sorb_indx[i]= 67
----------------------- Entering main SCF cycle for RHF calculations --------------------
===============Iteration# 0 =====================
Pmax = 1.9999698
Pold_max = 1.9996727
den_err = 0.0000000
Using constant lamb_min = 1.0000000
===============Iteration# 1 =====================
Pmax = 1.9999997
Pold_max = 1.9996727
den_err = 1.9981922
Using constant lamb_min = 1.0000000
===============Iteration# 2 =====================
Pmax = 1.9999886
Pold_max = 1.9999698
den_err = 1.9998928
Using constant lamb_min = 1.0000000
===============Iteration# 3 =====================
Pmax = 1.9999996
Pold_max = 1.9999997
den_err = 1.9999938
Using constant lamb_min = 1.0000000
===============Iteration# 4 =====================
Pmax = 1.9999884
Pold_max = 1.9999886
den_err = 1.9999937
Using constant lamb_min = 1.0000000
===============Iteration# 5 =====================
Pmax = 1.9999996
Pold_max = 1.9999996
den_err = 1.9999950
Using constant lamb_min = 1.0000000
===============Iteration# 6 =====================
Pmax = 1.9999884
Pold_max = 1.9999884
den_err = 1.9999950
Using constant lamb_min = 0.20000000
===============Iteration# 7 =====================
Pmax = 1.9999694
Pold_max = 1.9999996
den_err = 0.39999900
Using constant lamb_min = 0.20000000
===============Iteration# 8 =====================
Pmax = 1.9999019
Pold_max = 1.6006492
den_err = 0.31999078
Using constant lamb_min = 0.20000000
===============Iteration# 9 =====================
Pmax = 1.9488899
Pold_max = 1.4949772
den_err = 0.25597782
Using constant lamb_min = 0.20000000
===============Iteration# 10 =====================
Pmax = 1.6249803
Pold_max = 1.4226515
den_err = 0.19504139
Using constant lamb_min = 0.20000000
===============Iteration# 11 =====================
Pmax = 1.6018466
Pold_max = 1.3943063
den_err = 0.13225444
Using constant lamb_min = 0.20000000
===============Iteration# 12 =====================
Pmax = 1.5864635
Pold_max = 1.3365572
den_err = 0.10825928
Using constant lamb_min = 0.20000000
===============Iteration# 13 =====================
Pmax = 1.5765746
Pold_max = 1.3511916
den_err = 0.087830924
Using constant lamb_min = 0.20000000
===============Iteration# 14 =====================
Pmax = 1.5703536
Pold_max = 1.3694706
den_err = 0.070943321
Using constant lamb_min = 0.20000000
===============Iteration# 15 =====================
Pmax = 1.5665334
Pold_max = 1.4020859
den_err = 0.057162060
Using constant lamb_min = 0.20000000
===============Iteration# 16 =====================
Pmax = 1.5642776
Pold_max = 1.4357395
den_err = 0.045989609
Using constant lamb_min = 0.20000000
===============Iteration# 17 =====================
Pmax = 1.5630407
Pold_max = 1.4618983
den_err = 0.036965332
Using constant lamb_min = 0.20000000
===============Iteration# 18 =====================
Pmax = 1.5624660
Pold_max = 1.4823741
den_err = 0.029692103
Using constant lamb_min = 0.20000000
===============Iteration# 19 =====================
Pmax = 1.5623190
Pold_max = 1.4985074
den_err = 0.023838163
Using constant lamb_min = 0.20000000
===============Iteration# 20 =====================
Pmax = 1.5624439
Pold_max = 1.5112992
den_err = 0.019130746
Using constant lamb_min = 0.20000000
===============Iteration# 21 =====================
Pmax = 1.5627369
Pold_max = 1.5215031
den_err = 0.015347572
Using constant lamb_min = 0.20000000
===============Iteration# 22 =====================
Pmax = 1.5631285
Pold_max = 1.5296913
den_err = 0.012308444
Using constant lamb_min = 0.20000000
===============Iteration# 23 =====================
Pmax = 1.5635721
Pold_max = 1.5363004
den_err = 0.0098677603
Using constant lamb_min = 0.20000000
===============Iteration# 24 =====================
Pmax = 1.5640368
Pold_max = 1.5416660
den_err = 0.0079081182
Using constant lamb_min = 0.20000000
===============Iteration# 25 =====================
Pmax = 1.5645022
Pold_max = 1.5460472
den_err = 0.0063349849
Using constant lamb_min = 0.20000000
===============Iteration# 26 =====================
Pmax = 1.5649551
Pold_max = 1.5496452
den_err = 0.0050723150
Using constant lamb_min = 0.20000000
===============Iteration# 27 =====================
Pmax = 1.5653874
Pold_max = 1.5526166
den_err = 0.0040589756
Using constant lamb_min = 0.20000000
===============Iteration# 28 =====================
Pmax = 1.5657944
Pold_max = 1.5550843
den_err = 0.0032458443
Using constant lamb_min = 0.20000000
===============Iteration# 29 =====================
Pmax = 1.5661737
Pold_max = 1.5571449
den_err = 0.0025934623
Using constant lamb_min = 0.20000000
===============Iteration# 30 =====================
Pmax = 1.5665245
Pold_max = 1.5588748
den_err = 0.0021013894
Using constant lamb_min = 0.20000000
===============Iteration# 31 =====================
Pmax = 1.5668470
Pold_max = 1.5603346
den_err = 0.0017696320
Using constant lamb_min = 0.20000000
===============Iteration# 32 =====================
Pmax = 1.5671421
Pold_max = 1.5615725
den_err = 0.0014907966
Using constant lamb_min = 0.20000000
===============Iteration# 33 =====================
Pmax = 1.5674111
Pold_max = 1.5626274
den_err = 0.0012563665
Using constant lamb_min = 0.20000000
===============Iteration# 34 =====================
Pmax = 1.5676557
Pold_max = 1.5635304
den_err = 0.0010592039
Using constant lamb_min = 0.20000000
===============Iteration# 35 =====================
Pmax = 1.5678776
Pold_max = 1.5643065
den_err = 0.00089332609
Using constant lamb_min = 0.20000000
===============Iteration# 36 =====================
Pmax = 1.5680784
Pold_max = 1.5649764
den_err = 0.00075371797
Using constant lamb_min = 0.20000000
===============Iteration# 37 =====================
Pmax = 1.5682598
Pold_max = 1.5655566
den_err = 0.00063617502
Using constant lamb_min = 0.20000000
===============Iteration# 38 =====================
Pmax = 1.5684236
Pold_max = 1.5660610
den_err = 0.00053717163
Using constant lamb_min = 0.20000000
===============Iteration# 39 =====================
Pmax = 1.5685712
Pold_max = 1.5665007
den_err = 0.00045375081
Using constant lamb_min = 0.20000000
===============Iteration# 40 =====================
Pmax = 1.5687042
Pold_max = 1.5668853
den_err = 0.00038343191
Using constant lamb_min = 0.20000000
===============Iteration# 41 =====================
Pmax = 1.5688238
Pold_max = 1.5672225
den_err = 0.00033814590
Using constant lamb_min = 0.20000000
===============Iteration# 42 =====================
Pmax = 1.5689314
Pold_max = 1.5675188
den_err = 0.00030245267
Using constant lamb_min = 0.20000000
===============Iteration# 43 =====================
Pmax = 1.5690281
Pold_max = 1.5677798
den_err = 0.00027143271
Using constant lamb_min = 0.20000000
===============Iteration# 44 =====================
Pmax = 1.5691149
Pold_max = 1.5680101
den_err = 0.00024436050
Using constant lamb_min = 0.20000000
===============Iteration# 45 =====================
Pmax = 1.5691929
Pold_max = 1.5682137
den_err = 0.00022063487
Using constant lamb_min = 0.20000000
===============Iteration# 46 =====================
Pmax = 1.5692629
Pold_max = 1.5683940
den_err = 0.00020087335
Using constant lamb_min = 0.20000000
===============Iteration# 47 =====================
Pmax = 1.5693256
Pold_max = 1.5685538
den_err = 0.00018619863
Using constant lamb_min = 0.20000000
===============Iteration# 48 =====================
Pmax = 1.5693819
Pold_max = 1.5686956
den_err = 0.00017265009
Using constant lamb_min = 0.20000000
===============Iteration# 49 =====================
Pmax = 1.5694324
Pold_max = 1.5688216
den_err = 0.00016012698
Using constant lamb_min = 0.20000000
===============Iteration# 50 =====================
Pmax = 1.5694776
Pold_max = 1.5689337
den_err = 0.00014854118
Using constant lamb_min = 0.20000000
===============Iteration# 51 =====================
Pmax = 1.5695181
Pold_max = 1.5690334
den_err = 0.00013781489
Using constant lamb_min = 0.20000000
===============Iteration# 52 =====================
Pmax = 1.5695544
Pold_max = 1.5691222
den_err = 0.00012787877
Using constant lamb_min = 0.20000000
===============Iteration# 53 =====================
Pmax = 1.5695869
Pold_max = 1.5692014
den_err = 0.00011867058
Using constant lamb_min = 0.20000000
===============Iteration# 54 =====================
Pmax = 1.5696160
Pold_max = 1.5692720
den_err = 0.00011013412
Using constant lamb_min = 0.20000000
===============Iteration# 55 =====================
Pmax = 1.5696420
Pold_max = 1.5693350
den_err = 0.00010221829
Using constant lamb_min = 0.20000000
===============Iteration# 56 =====================
Pmax = 1.5696652
Pold_max = 1.5693912
den_err = 9.4876488e-05
Using constant lamb_min = 0.20000000
===============Iteration# 57 =====================
Pmax = 1.5696861
Pold_max = 1.5694413
den_err = 8.8066034e-05
Using constant lamb_min = 0.20000000
===============Iteration# 58 =====================
Pmax = 1.5697047
Pold_max = 1.5694861
den_err = 8.1747713e-05
Using constant lamb_min = 0.20000000
===============Iteration# 59 =====================
Pmax = 1.5697213
Pold_max = 1.5695261
den_err = 7.5885420e-05
Using constant lamb_min = 0.20000000
===============Iteration# 60 =====================
Pmax = 1.5697362
Pold_max = 1.5695618
den_err = 7.0445851e-05
Using constant lamb_min = 0.20000000
===============Iteration# 61 =====================
Pmax = 1.5697494
Pold_max = 1.5695937
den_err = 6.5398235e-05
Using constant lamb_min = 0.20000000
===============Iteration# 62 =====================
Pmax = 1.5697613
Pold_max = 1.5696222
den_err = 6.0714114e-05
Using constant lamb_min = 0.20000000
===============Iteration# 63 =====================
Pmax = 1.5697719
Pold_max = 1.5696477
den_err = 5.6367144e-05
Using constant lamb_min = 0.20000000
===============Iteration# 64 =====================
Pmax = 1.5697813
Pold_max = 1.5696704
den_err = 5.2332925e-05
Using constant lamb_min = 0.20000000
===============Iteration# 65 =====================
Pmax = 1.5697897
Pold_max = 1.5696907
den_err = 4.8588842e-05
Using constant lamb_min = 0.20000000
===============Iteration# 66 =====================
Pmax = 1.5697972
Pold_max = 1.5697088
den_err = 4.5113931e-05
Using constant lamb_min = 0.20000000
===============Iteration# 67 =====================
Pmax = 1.5698039
Pold_max = 1.5697250
den_err = 4.1888753e-05
Using constant lamb_min = 0.20000000
===============Iteration# 68 =====================
Pmax = 1.5698099
Pold_max = 1.5697394
den_err = 3.8895279e-05
Using constant lamb_min = 0.20000000
===============Iteration# 69 =====================
Pmax = 1.5698152
Pold_max = 1.5697523
den_err = 3.6116785e-05
Using constant lamb_min = 0.20000000
===============Iteration# 70 =====================
Pmax = 1.5698199
Pold_max = 1.5697638
den_err = 3.3537760e-05
Using constant lamb_min = 0.20000000
===============Iteration# 71 =====================
Pmax = 1.5698241
Pold_max = 1.5697741
den_err = 3.1143813e-05
Using constant lamb_min = 0.20000000
===============Iteration# 72 =====================
Pmax = 1.5698278
Pold_max = 1.5697833
den_err = 2.8921596e-05
Using constant lamb_min = 0.20000000
===============Iteration# 73 =====================
Pmax = 1.5698311
Pold_max = 1.5697914
den_err = 2.6858724e-05
Using constant lamb_min = 0.20000000
===============Iteration# 74 =====================
Pmax = 1.5698341
Pold_max = 1.5697987
den_err = 2.4943710e-05
Using constant lamb_min = 0.20000000
===============Iteration# 75 =====================
Pmax = 1.5698367
Pold_max = 1.5698052
den_err = 2.3165898e-05
Using constant lamb_min = 0.20000000
===============Iteration# 76 =====================
Pmax = 1.5698390
Pold_max = 1.5698110
den_err = 2.1515402e-05
Using constant lamb_min = 0.20000000
===============Iteration# 77 =====================
Pmax = 1.5698411
Pold_max = 1.5698161
den_err = 1.9983052e-05
Using constant lamb_min = 0.20000000
===============Iteration# 78 =====================
Pmax = 1.5698429
Pold_max = 1.5698207
den_err = 1.8560341e-05
Using constant lamb_min = 0.20000000
===============Iteration# 79 =====================
Pmax = 1.5698445
Pold_max = 1.5698248
den_err = 1.7239378e-05
Using constant lamb_min = 0.20000000
===============Iteration# 80 =====================
Pmax = 1.5698459
Pold_max = 1.5698284
den_err = 1.6012843e-05
Using constant lamb_min = 0.20000000
===============Iteration# 81 =====================
Pmax = 1.5698471
Pold_max = 1.5698316
den_err = 1.4873947e-05
Using constant lamb_min = 0.20000000
===============Iteration# 82 =====================
Pmax = 1.5698483
Pold_max = 1.5698345
den_err = 1.3816391e-05
Using constant lamb_min = 0.20000000
===============Iteration# 83 =====================
Pmax = 1.5698492
Pold_max = 1.5698370
den_err = 1.2834331e-05
Using constant lamb_min = 0.20000000
===============Iteration# 84 =====================
Pmax = 1.5698501
Pold_max = 1.5698392
den_err = 1.1922346e-05
Using constant lamb_min = 0.20000000
===============Iteration# 85 =====================
Pmax = 1.5698508
Pold_max = 1.5698412
den_err = 1.1075408e-05
Using constant lamb_min = 0.20000000
===============Iteration# 86 =====================
Pmax = 1.5698515
Pold_max = 1.5698430
den_err = 1.0288852e-05
Using constant lamb_min = 0.20000000
===============Iteration# 87 =====================
Pmax = 1.5698521
Pold_max = 1.5698446
den_err = 9.5583479e-06
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.11000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.13900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Ground state calculations, time = 7.1760000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Derivative couplings computations for all atoms, time = 4.0080000
excitation 1  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 35
Target population = 0.0000000
Population to transfer is: 1.0000000
E_i = -512.35788
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
Excited states energies and forces, time = 3.6040000
excitation 0  
In excite(...)
Excitation size = 1
Source is alpha
Source indx = 34
Source population = 1.0000000
Target is alpha
Target indx = 34
Target population = 1.0000000
Population to transfer is: 0.0000000
E_i = -512.67000
Resetting to ground state, time = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.015000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.015000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.10900000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14100000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.14000000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.015000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12500000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.016000000
Time for Fock derivatives = 0.016000000
Time for matrix multiplication = 0.0000000
in force (Hamiltonia_QM.cpp)
Time for core derivatives = 0.12400000
End of Hamiltonian_Fock_derivs_indo: Time to compute core_parameters_derivs = 0.0000000
Time for Fock derivatives = 0.0000000
Time for matrix multiplication = 0.016000000
Nuclear-nuclear calculations, time = 3.5880000
finishing Hamiltonian_Atomistic::compute_adiabatic()
Time to compute forces =  18.376
actual force: n=  0 MOL[i].f[n]=  -0.0397976237696
all forces: n= 

s=  0 force(s,n)=  (-0.0397976237696-0j)
s=  1 force(s,n)=  (0.0065749565698-0j)
actual force: n=  1 MOL[i].f[n]=  -0.0741819634072
all forces: n= 

s=  0 force(s,n)=  (-0.0741819634072-0j)
s=  1 force(s,n)=  (-0.0485959072426-0j)
actual force: n=  2 MOL[i].f[n]=  -0.0690383483509
all forces: n= 

s=  0 force(s,n)=  (-0.0690383483509-0j)
s=  1 force(s,n)=  (-0.057664619413-0j)
actual force: n=  3 MOL[i].f[n]=  0.033172495356
all forces: n= 

s=  0 force(s,n)=  (0.033172495356-0j)
s=  1 force(s,n)=  (-0.0174154801272-0j)
actual force: n=  4 MOL[i].f[n]=  0.0298551249994
all forces: n= 

s=  0 force(s,n)=  (0.0298551249994-0j)
s=  1 force(s,n)=  (0.013965662026-0j)
actual force: n=  5 MOL[i].f[n]=  -0.0504374178069
all forces: n= 

s=  0 force(s,n)=  (-0.0504374178069-0j)
s=  1 force(s,n)=  (0.000468148260736-0j)
actual force: n=  6 MOL[i].f[n]=  -0.0635135477642
all forces: n= 

s=  0 force(s,n)=  (-0.0635135477642-0j)
s=  1 force(s,n)=  (-0.0761517426113-0j)
actual force: n=  7 MOL[i].f[n]=  0.0266457179737
all forces: n= 

s=  0 force(s,n)=  (0.0266457179737-0j)
s=  1 force(s,n)=  (0.0840890971929-0j)
actual force: n=  8 MOL[i].f[n]=  0.171786521158
all forces: n= 

s=  0 force(s,n)=  (0.171786521158-0j)
s=  1 force(s,n)=  (0.202729162538-0j)
actual force: n=  9 MOL[i].f[n]=  -0.0481177842892
all forces: n= 

s=  0 force(s,n)=  (-0.0481177842892-0j)
s=  1 force(s,n)=  (-0.0927670620986-0j)
actual force: n=  10 MOL[i].f[n]=  -0.116070228115
all forces: n= 

s=  0 force(s,n)=  (-0.116070228115-0j)
s=  1 force(s,n)=  (-0.153906827119-0j)
actual force: n=  11 MOL[i].f[n]=  0.0636954670016
all forces: n= 

s=  0 force(s,n)=  (0.0636954670016-0j)
s=  1 force(s,n)=  (0.0364102465408-0j)
actual force: n=  12 MOL[i].f[n]=  -0.0250336259843
all forces: n= 

s=  0 force(s,n)=  (-0.0250336259843-0j)
s=  1 force(s,n)=  (0.0125101339597-0j)
actual force: n=  13 MOL[i].f[n]=  -0.0690293909016
all forces: n= 

s=  0 force(s,n)=  (-0.0690293909016-0j)
s=  1 force(s,n)=  (-0.0559593733261-0j)
actual force: n=  14 MOL[i].f[n]=  -0.0507418667762
all forces: n= 

s=  0 force(s,n)=  (-0.0507418667762-0j)
s=  1 force(s,n)=  (-0.0676775593077-0j)
actual force: n=  15 MOL[i].f[n]=  0.152948684815
all forces: n= 

s=  0 force(s,n)=  (0.152948684815-0j)
s=  1 force(s,n)=  (0.138267153399-0j)
actual force: n=  16 MOL[i].f[n]=  0.121625226408
all forces: n= 

s=  0 force(s,n)=  (0.121625226408-0j)
s=  1 force(s,n)=  (0.0684728544128-0j)
actual force: n=  17 MOL[i].f[n]=  -0.0517796863882
all forces: n= 

s=  0 force(s,n)=  (-0.0517796863882-0j)
s=  1 force(s,n)=  (-0.0752028911785-0j)
actual force: n=  18 MOL[i].f[n]=  0.0203014860835
all forces: n= 

s=  0 force(s,n)=  (0.0203014860835-0j)
s=  1 force(s,n)=  (0.0179031764636-0j)
actual force: n=  19 MOL[i].f[n]=  0.0220926726882
all forces: n= 

s=  0 force(s,n)=  (0.0220926726882-0j)
s=  1 force(s,n)=  (0.0249227977729-0j)
actual force: n=  20 MOL[i].f[n]=  0.00553735871554
all forces: n= 

s=  0 force(s,n)=  (0.00553735871554-0j)
s=  1 force(s,n)=  (0.00372181714085-0j)
actual force: n=  21 MOL[i].f[n]=  0.00745008109486
all forces: n= 

s=  0 force(s,n)=  (0.00745008109486-0j)
s=  1 force(s,n)=  (0.00395259985294-0j)
actual force: n=  22 MOL[i].f[n]=  0.0369795150888
all forces: n= 

s=  0 force(s,n)=  (0.0369795150888-0j)
s=  1 force(s,n)=  (0.0421851144818-0j)
actual force: n=  23 MOL[i].f[n]=  0.0343407398049
all forces: n= 

s=  0 force(s,n)=  (0.0343407398049-0j)
s=  1 force(s,n)=  (0.033094177335-0j)
actual force: n=  24 MOL[i].f[n]=  -0.0134028882919
all forces: n= 

s=  0 force(s,n)=  (-0.0134028882919-0j)
s=  1 force(s,n)=  (-0.00233647305608-0j)
actual force: n=  25 MOL[i].f[n]=  0.0528047853398
all forces: n= 

s=  0 force(s,n)=  (0.0528047853398-0j)
s=  1 force(s,n)=  (0.0395862656187-0j)
actual force: n=  26 MOL[i].f[n]=  -0.0287164258923
all forces: n= 

s=  0 force(s,n)=  (-0.0287164258923-0j)
s=  1 force(s,n)=  (-0.0132972008603-0j)
actual force: n=  27 MOL[i].f[n]=  0.0218438457677
all forces: n= 

s=  0 force(s,n)=  (0.0218438457677-0j)
s=  1 force(s,n)=  (0.0191342975641-0j)
actual force: n=  28 MOL[i].f[n]=  0.0261563081686
all forces: n= 

s=  0 force(s,n)=  (0.0261563081686-0j)
s=  1 force(s,n)=  (0.0245887963152-0j)
actual force: n=  29 MOL[i].f[n]=  0.00910304158616
all forces: n= 

s=  0 force(s,n)=  (0.00910304158616-0j)
s=  1 force(s,n)=  (0.00389047076505-0j)
actual force: n=  30 MOL[i].f[n]=  -0.0712049231853
all forces: n= 

s=  0 force(s,n)=  (-0.0712049231853-0j)
s=  1 force(s,n)=  (-0.0701622789795-0j)
actual force: n=  31 MOL[i].f[n]=  -0.0238071031291
all forces: n= 

s=  0 force(s,n)=  (-0.0238071031291-0j)
s=  1 force(s,n)=  (-0.0192622118638-0j)
actual force: n=  32 MOL[i].f[n]=  0.0696698975441
all forces: n= 

s=  0 force(s,n)=  (0.0696698975441-0j)
s=  1 force(s,n)=  (0.0595156102788-0j)
actual force: n=  33 MOL[i].f[n]=  0.0150773848094
all forces: n= 

s=  0 force(s,n)=  (0.0150773848094-0j)
s=  1 force(s,n)=  (0.131013023481-0j)
actual force: n=  34 MOL[i].f[n]=  -0.0113804325497
all forces: n= 

s=  0 force(s,n)=  (-0.0113804325497-0j)
s=  1 force(s,n)=  (-0.0020133089563-0j)
actual force: n=  35 MOL[i].f[n]=  -0.0666776789078
all forces: n= 

s=  0 force(s,n)=  (-0.0666776789078-0j)
s=  1 force(s,n)=  (0.00925683350128-0j)
actual force: n=  36 MOL[i].f[n]=  0.00140238620041
all forces: n= 

s=  0 force(s,n)=  (0.00140238620041-0j)
s=  1 force(s,n)=  (-0.0148969625869-0j)
actual force: n=  37 MOL[i].f[n]=  -0.00517093084896
all forces: n= 

s=  0 force(s,n)=  (-0.00517093084896-0j)
s=  1 force(s,n)=  (-0.00994362951467-0j)
actual force: n=  38 MOL[i].f[n]=  -0.0176170220152
all forces: n= 

s=  0 force(s,n)=  (-0.0176170220152-0j)
s=  1 force(s,n)=  (-0.0147813889542-0j)
actual force: n=  39 MOL[i].f[n]=  -0.104394270912
all forces: n= 

s=  0 force(s,n)=  (-0.104394270912-0j)
s=  1 force(s,n)=  (-0.204855165309-0j)
actual force: n=  40 MOL[i].f[n]=  0.0246964697069
all forces: n= 

s=  0 force(s,n)=  (0.0246964697069-0j)
s=  1 force(s,n)=  (0.0152943079548-0j)
actual force: n=  41 MOL[i].f[n]=  0.054320869882
all forces: n= 

s=  0 force(s,n)=  (0.054320869882-0j)
s=  1 force(s,n)=  (-0.044114273784-0j)
actual force: n=  42 MOL[i].f[n]=  0.00102803496479
all forces: n= 

s=  0 force(s,n)=  (0.00102803496479-0j)
s=  1 force(s,n)=  (0.013089180429-0j)
actual force: n=  43 MOL[i].f[n]=  -0.0186097206837
all forces: n= 

s=  0 force(s,n)=  (-0.0186097206837-0j)
s=  1 force(s,n)=  (-0.0178414799087-0j)
actual force: n=  44 MOL[i].f[n]=  0.0235167170055
all forces: n= 

s=  0 force(s,n)=  (0.0235167170055-0j)
s=  1 force(s,n)=  (0.0226917379579-0j)
actual force: n=  45 MOL[i].f[n]=  0.0344665411567
all forces: n= 

s=  0 force(s,n)=  (0.0344665411567-0j)
s=  1 force(s,n)=  (0.0601166460534-0j)
actual force: n=  46 MOL[i].f[n]=  -0.0107302421846
all forces: n= 

s=  0 force(s,n)=  (-0.0107302421846-0j)
s=  1 force(s,n)=  (0.00880824418953-0j)
actual force: n=  47 MOL[i].f[n]=  -0.265571807621
all forces: n= 

s=  0 force(s,n)=  (-0.265571807621-0j)
s=  1 force(s,n)=  (-0.265388310601-0j)
actual force: n=  48 MOL[i].f[n]=  0.00331983670726
all forces: n= 

s=  0 force(s,n)=  (0.00331983670726-0j)
s=  1 force(s,n)=  (-0.00567535787766-0j)
actual force: n=  49 MOL[i].f[n]=  -0.00858093898267
all forces: n= 

s=  0 force(s,n)=  (-0.00858093898267-0j)
s=  1 force(s,n)=  (-0.00666831805951-0j)
actual force: n=  50 MOL[i].f[n]=  0.0478861065906
all forces: n= 

s=  0 force(s,n)=  (0.0478861065906-0j)
s=  1 force(s,n)=  (0.048395505458-0j)
actual force: n=  51 MOL[i].f[n]=  0.063563723521
all forces: n= 

s=  0 force(s,n)=  (0.063563723521-0j)
s=  1 force(s,n)=  (0.0616556810086-0j)
actual force: n=  52 MOL[i].f[n]=  0.0309269236789
all forces: n= 

s=  0 force(s,n)=  (0.0309269236789-0j)
s=  1 force(s,n)=  (0.0296943901595-0j)
actual force: n=  53 MOL[i].f[n]=  0.067358039144
all forces: n= 

s=  0 force(s,n)=  (0.067358039144-0j)
s=  1 force(s,n)=  (0.0745121647842-0j)
actual force: n=  54 MOL[i].f[n]=  0.016884697054
all forces: n= 

s=  0 force(s,n)=  (0.016884697054-0j)
s=  1 force(s,n)=  (0.019055256858-0j)
actual force: n=  55 MOL[i].f[n]=  -0.0176882990951
all forces: n= 

s=  0 force(s,n)=  (-0.0176882990951-0j)
s=  1 force(s,n)=  (-0.0169521733474-0j)
actual force: n=  56 MOL[i].f[n]=  -0.101046001157
all forces: n= 

s=  0 force(s,n)=  (-0.101046001157-0j)
s=  1 force(s,n)=  (-0.106762810665-0j)
actual force: n=  57 MOL[i].f[n]=  -0.00504810227376
all forces: n= 

s=  0 force(s,n)=  (-0.00504810227376-0j)
s=  1 force(s,n)=  (-0.00331115472366-0j)
actual force: n=  58 MOL[i].f[n]=  0.0166585829638
all forces: n= 

s=  0 force(s,n)=  (0.0166585829638-0j)
s=  1 force(s,n)=  (0.015061034831-0j)
actual force: n=  59 MOL[i].f[n]=  -0.0143923724085
all forces: n= 

s=  0 force(s,n)=  (-0.0143923724085-0j)
s=  1 force(s,n)=  (-0.0155472297056-0j)
actual force: n=  60 MOL[i].f[n]=  -0.0387027381096
all forces: n= 

s=  0 force(s,n)=  (-0.0387027381096-0j)
s=  1 force(s,n)=  (-0.0327067502413-0j)
actual force: n=  61 MOL[i].f[n]=  -0.0543710318426
all forces: n= 

s=  0 force(s,n)=  (-0.0543710318426-0j)
s=  1 force(s,n)=  (-0.0575113940207-0j)
actual force: n=  62 MOL[i].f[n]=  0.0353145196722
all forces: n= 

s=  0 force(s,n)=  (0.0353145196722-0j)
s=  1 force(s,n)=  (0.0342244547684-0j)
actual force: n=  63 MOL[i].f[n]=  0.0665077614506
all forces: n= 

s=  0 force(s,n)=  (0.0665077614506-0j)
s=  1 force(s,n)=  (0.0660583491618-0j)
actual force: n=  64 MOL[i].f[n]=  -0.0234938797559
all forces: n= 

s=  0 force(s,n)=  (-0.0234938797559-0j)
s=  1 force(s,n)=  (-0.0216660549709-0j)
actual force: n=  65 MOL[i].f[n]=  0.0271648264237
all forces: n= 

s=  0 force(s,n)=  (0.0271648264237-0j)
s=  1 force(s,n)=  (0.0266429624836-0j)
actual force: n=  66 MOL[i].f[n]=  -0.0396479795069
all forces: n= 

s=  0 force(s,n)=  (-0.0396479795069-0j)
s=  1 force(s,n)=  (-0.0404044606352-0j)
actual force: n=  67 MOL[i].f[n]=  0.0296195168558
all forces: n= 

s=  0 force(s,n)=  (0.0296195168558-0j)
s=  1 force(s,n)=  (0.0292951967434-0j)
actual force: n=  68 MOL[i].f[n]=  0.11315031802
all forces: n= 

s=  0 force(s,n)=  (0.11315031802-0j)
s=  1 force(s,n)=  (0.112561304578-0j)
actual force: n=  69 MOL[i].f[n]=  0.00387221444779
all forces: n= 

s=  0 force(s,n)=  (0.00387221444779-0j)
s=  1 force(s,n)=  (0.00414439454616-0j)
actual force: n=  70 MOL[i].f[n]=  0.00077730609789
all forces: n= 

s=  0 force(s,n)=  (0.00077730609789-0j)
s=  1 force(s,n)=  (0.000377141618485-0j)
actual force: n=  71 MOL[i].f[n]=  0.0197426425851
all forces: n= 

s=  0 force(s,n)=  (0.0197426425851-0j)
s=  1 force(s,n)=  (0.0195051604665-0j)
actual force: n=  72 MOL[i].f[n]=  0.000122556039391
all forces: n= 

s=  0 force(s,n)=  (0.000122556039391-0j)
s=  1 force(s,n)=  (0.000111178838809-0j)
actual force: n=  73 MOL[i].f[n]=  0.010574234873
all forces: n= 

s=  0 force(s,n)=  (0.010574234873-0j)
s=  1 force(s,n)=  (0.0107809402952-0j)
actual force: n=  74 MOL[i].f[n]=  0.0142612707563
all forces: n= 

s=  0 force(s,n)=  (0.0142612707563-0j)
s=  1 force(s,n)=  (0.0141535264588-0j)
actual force: n=  75 MOL[i].f[n]=  0.00690175461789
all forces: n= 

s=  0 force(s,n)=  (0.00690175461789-0j)
s=  1 force(s,n)=  (0.00709686006078-0j)
actual force: n=  76 MOL[i].f[n]=  0.00370177665396
all forces: n= 

s=  0 force(s,n)=  (0.00370177665396-0j)
s=  1 force(s,n)=  (0.00319883471746-0j)
actual force: n=  77 MOL[i].f[n]=  -0.0408297085663
all forces: n= 

s=  0 force(s,n)=  (-0.0408297085663-0j)
s=  1 force(s,n)=  (-0.0413369988473-0j)
half  4.17547431737 3.81331379198 0.033172495356 -113.567464395
end  4.17547431737 4.14503874554 0.033172495356 0.217647365935
Hopping probability matrix = 

    -0.45191868      1.4519187
      2.9045886     -1.9045886
Time to compute hopping probabilities =  0.0
Time to do actual hops =  0.0
time propagation is done
file is closed
Time to complete =  0.0  sec
